smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)C1CCN(C(=O)c2cc(NS(C)(=O)=O)cc3ncn(CCc4ccccc4)c23)CC1 11912281 AUYFLGUTWJGXNB-UHFFFAOYSA-N 484.578 2.676 0 50 JFAA CN(C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)C1CCOCC1 12210220 IAAXTMHHHCVNLL-SANMLTNESA-N 465.550 2.575 0 50 JFAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)C1)N1CCSCC1 12218001 UIPYJVQRALHTRE-SFHVURJKSA-N 450.564 2.670 0 50 JFAA COC(=O)CN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=S 13892717 BAXXXMUCBIROGY-IBGZPJMESA-N 489.981 2.891 0 50 JFAA COC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3cccnc3)C[C@H](OCc3ccccc3)C2)cc1 14531453 VOFFRXSZLYRQGW-DEOSSOPVSA-N 473.529 2.938 0 50 JFAA CC(C)CN1C[C@H](OCc2cccc(F)c2)CN(C(=O)c2cccc(N3CCNC3=O)c2)CC1=O 14532359 FBTUKGKIUJXMRM-QHCPKHFHSA-N 482.556 2.881 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1cccc(OC)c1OC)CC2 20999281 LVFJWNYZCQULPP-UHFFFAOYSA-N 493.560 2.727 0 50 JFAA Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21 230523610 JDARDSVOVYVQST-MRXNPFEDSA-N 487.390 2.697 0 50 JFAA Cc1cc(C)n(CC(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c(=O)n1 1857706740 PCKIPQNQPXOLCU-HSZRJFAPSA-N 452.599 2.959 0 50 JFAA Cc1c(C(=O)N[C@@H](C)c2ccc(-n3cc(C(N)=O)nn3)cc2)cnn1-c1ccc(C(F)(F)F)cn1 1875254471 YZISFUJIWPGROF-LBPRGKRZSA-N 484.442 2.765 0 50 JFAA O=C(Nc1ccc2c(c1)CCO2)[C@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 2325869989 FFBXZTRVZFBIQQ-OAQYLSRUSA-N 452.536 2.989 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2899914 NXHGESSSLYCVPW-CNSVBDKNSA-N 478.526 2.505 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)Cc1cccc(C)c1)CC2 11783365 ZBGLQTBRSPQDTL-UHFFFAOYSA-N 465.575 2.784 0 50 JFAA Cc1ccccc1[C@]1(CC(=O)N(Cc2c(C)nn(C)c2C)C(C)C)CC(=O)N(CCN(C)C)C1=O 12041306 VULPLEXATHEQAR-HHHXNRCGSA-N 481.641 2.731 0 50 JFAA CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cnn(-c3ccccc3)c1)C2 12048985 DDUBOAJKYPIGLH-UHFFFAOYSA-N 453.568 2.604 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)CCc2cn[nH]c2)c2c(c1)ncn2Cc1ccc(F)cc1 12098173 XIQKAPLHARLLEA-UHFFFAOYSA-N 464.501 2.846 0 50 JFAA CNC(=O)c1cn(CCC(C)C)cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1=O 12167064 HVJOJPDRLDDGGD-UHFFFAOYSA-N 467.595 2.826 0 50 JFAA Cc1cc(C)n(CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)n1 12218360 LSXSTRLMGAZGKR-UHFFFAOYSA-N 475.549 2.837 0 50 JFAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)[C@@H]1CCCO1)CC2 14531072 LBSXWRLJOQGISS-QHCPKHFHSA-N 459.550 2.515 0 50 JFAA Cn1cc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2=O)cn1 14542167 RGKFWPWESVONQL-NRFANRHFSA-N 487.482 2.904 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cc(C)[nH]n3)C2)c1 14747950 QSTFDKQDSCASMT-QHCPKHFHSA-N 462.550 2.839 0 50 JFAA O=C(NCc1nnc2n1CCN(C(=O)c1scc3c1CCCC3)CC2)c1cccc(F)c1 19112943 VQNHQCBGMOSJPK-UHFFFAOYSA-N 453.543 2.986 0 50 JFAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)OC(C)C 20295019 TUODYPWCEHVWNI-UHFFFAOYSA-N 462.547 2.620 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1)c(=O)n2-c1cccc(OC)c1 20367765 MQSONELCEJGXAP-UHFFFAOYSA-N 488.500 2.598 0 50 JFAA O=C1CC[C@@H](C(=O)NCc2nnc3n2CCN(Cc2cccc(Oc4ccc(Cl)cc4)c2)CC3)N1 20994476 IDQLONHMXIGOOC-NRFANRHFSA-N 494.983 2.677 0 50 JFAA C[C@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@@H](C(=O)OC(C)(C)C)C3)cn2)CCO1 221736078 NQIZBUIHGQIORN-PGRDOPGGSA-N 479.581 2.900 0 50 JFAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN([C@H](C)CCn3cccn3)C2)c1 257372259 FUFGMXUZOUZSMM-PXDATVDWSA-N 463.582 2.995 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2ccccn2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588738 XWOPAJWUQYTQKQ-KRWDZBQOSA-N 454.479 2.913 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)[C@H](C)Oc1ccccc1)CC2 299760608 ILJBAAFEFAKKMM-SFHVURJKSA-N 493.535 2.778 0 50 JFAA O=C([C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2)N1CCC[C@H](c2nnc3n2CCCCC3)C1 498267740 LJZDIKUYQLTGGQ-OALUTQOASA-N 465.554 2.744 0 50 JFAA Cc1cn2[nH]c(=N[C@@H]3CCN(C(=O)[C@H]4CCCN4C(=O)c4ccc5ccccc5c4O)C3)ccc2n1 1875325097 HSBCJYOQYHWQMC-DENIHFKCSA-N 484.560 2.636 0 50 JFAA COc1ccc(Br)c(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1 2325819911 UUEXUSUBHDHZLE-DZGCQCFKSA-N 481.368 2.872 0 50 JFAA CO[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2N2CCc3ccnc(Cl)c3C2)CCO1 2325823502 VKAWYBUHBCJGKR-INIZCTEOSA-N 492.907 2.705 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC[C@@](C)(C(F)(F)F)C3)c(Br)cc21 2325825445 QFBXOFFTPQVKLF-OAHLLOKOSA-N 470.311 2.993 0 50 JFAA Cn1cc(I)c(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)n1 2776972 GASHZRHQTUMAOX-UHFFFAOYSA-N 467.233 2.938 0 50 JFAA COc1cccc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)c1OC 12036999 UZIUEFAVUBQZIL-SANMLTNESA-N 488.629 2.844 0 50 JFAA O=C(OCc1cccc(COC(=O)[C@H]2CCCN2c2ncccn2)c1)[C@H]1CCCN1c1ncccn1 242324368 ZAQMOTFCIJWPLF-FGZHOGPDSA-N 488.548 2.691 0 50 JFAA COc1ccc(OC)c(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)c1 245255055 FBTRPCREPDATJV-IYARVYRRSA-N 489.594 2.543 0 50 JFAA CCOC(=O)C1=C(CN2C=Nc3ccccc3S2(=O)=O)NC(=O)N[C@H]1c1ccc(Cl)cc1 920245042 ZRHGUWBPNWWLRH-IBGZPJMESA-N 474.926 2.875 0 50 JFAA CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(COc4ccc(Br)cc4)nn23)C1 951726907 PUTWOLCYKDTYBW-LLVKDONJSA-N 472.390 2.666 0 50 JFAA CC(C)[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)Nc1ccc(O)c(S(N)(=O)=O)c1 1447082459 QZGRSQOWMQUCSS-QFIPXVFZSA-N 455.536 2.515 0 50 JFAA CO[C@]1(C(=O)N[C@@H](Cc2cc(Br)cc(Br)c2)C(=O)O)CCCOC1 2325876105 KTZQYLYLTMMNON-XJKSGUPXSA-N 465.138 2.519 0 50 JFAA CC(=O)N1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)CC1 12056539 AZUSHHOXVDBKMJ-AREMUKBSSA-N 453.583 2.735 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C1Cc3ccccc3C1)CC2 14744304 VBQMGSKSUOYTFE-UHFFFAOYSA-N 462.594 2.927 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3cccc(C)n3)C2)nn1 15004057 NSBGFASWTOCSGI-IRLDBZIGSA-N 482.972 2.596 0 50 JFAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1=O 15067846 HWMFLQVFDQXGJR-UHFFFAOYSA-N 472.589 2.717 0 50 JFAA COCc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1-c1ncc(C)c(-c2cccs2)n1 19228523 YISFIHBBSHIOLY-UHFFFAOYSA-N 470.599 2.686 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2 299755051 CBUYTNKBKBTUTA-LJQANCHMSA-N 457.546 2.553 0 50 JFAA O=C1NCCN(S(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)[C@@H]1c1ccccc1 2325851225 SLIKVLNFHFEQFW-CYBMUJFWSA-N 486.731 2.811 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 653593 MSNHETKJVMHXIZ-JCAJYURWSA-N 468.531 2.717 0 50 JFAA CCn1ncc(NC(=O)[C@@H](C)n2cc(Br)c(C)n2)c1C(=O)Nc1cnn(C)c1C 2804913 JNZLTMGBNXGIDN-GFCCVEGCSA-N 463.340 2.664 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1 19888792 USDMRKREVOCWBY-UHFFFAOYSA-N 456.612 2.616 0 50 JFAA COc1ccc(CNC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)cc1 23339328 YENYZPCQWPPUNE-UHFFFAOYSA-N 452.599 2.516 0 50 JFAA COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1 169759015 UMFMGNRGJUCDRT-HXUWFJFHSA-N 457.870 2.873 0 50 JFAA COc1ccc([C@@H](CC(=O)NCCNC(=O)c2ccncc2)c2cc3c(cc2O)OCO3)cc1 824654101 IQORZHVKTYRPLM-LJQANCHMSA-N 463.490 2.593 0 50 JFAA biogenic OC[C@H](CN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1)Cc1ccc(Br)cc1 1875362471 GXVXQCKCYLKSPS-KRWDZBQOSA-N 461.408 2.520 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C 1149284 MFBVWHWIIGJFSK-QUYTYNJFSA-N 481.574 2.854 0 50 JFAA Cc1noc(C)c1S(=O)(=O)NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1 12041404 LNVQHFMPKJMUDD-UHFFFAOYSA-N 485.610 2.756 0 50 JFAA CCn1cc(C(=O)Nc2ccccc2O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12324272 DQMHIDFPIGKWPS-UHFFFAOYSA-N 452.486 2.787 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(C)c(C)c1)c(=O)n2-c1ccccc1 12462249 PWYSDKUAYBEHLL-UHFFFAOYSA-N 472.501 2.898 0 50 JFAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2C[C@H]2CCCN(c3ncccn3)C2)cc1 14981438 PAQHPFUBBMWNOF-UNMCSNQZSA-N 451.571 2.651 0 50 JFAA COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc(OC)c1OC 230049430 VVTHMNLMKPXMCH-HOKASXAUSA-N 497.935 2.797 0 50 JFAA NC(=O)c1ccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)cc1 1857709705 MOIIIFPBODJZCY-NRFANRHFSA-N 485.606 2.573 0 50 JFAA COC(=O)[C@@]1(NC(=O)[C@@H](C)n2cc(-c3cccc4ncccc34)nn2)COc2ccccc2C1 2325853468 QIIOURFYQKBWHS-CPJLOUKISA-N 457.490 2.717 0 50 JFAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(N)=O)cc2)cc1 1012561 NJDWJQZZSOYYCC-UHFFFAOYSA-N 451.548 2.966 0 50 JFAA Cc1ccc([C@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1166875 TVKMDKABAHOMTO-DEOSSOPVSA-N 499.633 2.820 0 50 JFAA CCOC(=O)C1=C(CSc2nncn2C)NC(=O)N[C@@H]1c1cc(OCC)ccc1OCC 4195605 XBSBRTUKKWMFGJ-GOSISDBHSA-N 461.544 2.576 0 50 JFAA CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 12380214 SKEMKMYFTJGZEL-UHFFFAOYSA-N 469.519 2.817 0 50 JFAA CC(=O)N[C@@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 13555808 INAHIBRUXCTUPO-AWEZNQCLSA-N 450.779 2.603 0 50 JFAA Cn1cc(CN2C[C@@H](OCc3cccnc3)CN(Cc3c[nH]nc3-c3ccccc3)CC2=O)cn1 14530963 OKBXSSDXGWAFNF-DEOSSOPVSA-N 471.565 2.635 0 50 JFAA Cc1c[nH]c(C(=O)N2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)n1 14535890 DCYIQDRDXZPBQE-QGZVFWFLSA-N 454.449 2.895 0 50 JFAA CO[C@@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1 14541518 PCXWCJPZTUNWDH-HSZRJFAPSA-N 467.541 2.805 0 50 JFAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(C(=O)c3cscn3)CC2=O)c1 14543563 VIYNLBCWJCSWLJ-LJQANCHMSA-N 470.551 2.827 0 50 JFAA CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14754021 GBLLSRCUHHJTJW-LOSJGSFVSA-N 462.638 2.972 0 50 JFAA Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cccc(Br)c1 2325788805 HTMBTVWPJARVJV-UHFFFAOYSA-N 474.134 2.681 0 50 JFAA O=C(Nc1cncc2ccccc12)[C@H]1CN(S(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21 2325819869 SNOKHRLNRHDJFL-FQEVSTJZSA-N 456.955 2.728 0 50 JFAA COCc1cc(Cl)cc(S(=O)(=O)NCCS(=O)(=O)Nc2ccc(C)c(F)c2)c1 2325822197 IUZKNSSWVBZPQT-UHFFFAOYSA-N 450.941 2.654 0 50 JFAA Brc1cnn(Cn2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)n2)c1 2803639 RCTAZYGGGURWMM-UHFFFAOYSA-N 461.287 2.792 0 50 JFAA COc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1C[C@@H](c2ccccc2)CC1=O 3627427 WOXJRCXVTHZHPM-HNNXBMFYSA-N 458.521 2.504 0 50 JFAA CCCc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCN(C)C)C2=O)n[nH]1 11786361 JUDANWGZQHOTJI-DEOSSOPVSA-N 474.005 2.623 0 50 JFAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(C(=O)c3ccccn3)CC2=O)c1 14534905 JOLCTSYTORTTOW-OAQYLSRUSA-N 464.522 2.765 0 50 JFAA O=C([C@H]1COc2ccccc2O1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 14536275 ZNHSIPLMPTWYSO-XUZZJYLKSA-N 465.550 2.810 0 50 JFAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 14732975 DDUKPBKGPKTNCE-UHFFFAOYSA-N 491.588 2.870 0 50 JFAA CC(C)C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2 14964900 SERYQPIQMDSYGR-QHCPKHFHSA-N 478.597 2.620 0 50 JFAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1ccc(F)cc1 239274931 AYRFEZHRCJJRFE-FQBMDWTRSA-N 488.515 2.972 0 50 JFAA CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]3[C@@H](C)C(=O)C[C@@H](c5ccco5)N3C(=O)[C@H]24)c1 252694640 NSUJNRIEBKWESB-TYDYAYRHSA-N 490.512 2.896 0 50 JFAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccco2)c2cc(OC)c3c(c2)OCO3)c1O 253496448 CGBIIBCZRCZSGD-HNNXBMFYSA-N 484.461 2.838 0 50 JFAA O=C(COc1ccc(Cl)cc1)N1C[C@@H](CO)C2(C1)CN(C(=O)[C@H]1Cc3ccc(Cl)cc31)C2 1875320479 RDAUZSIPYQASQG-KKSFZXQISA-N 475.372 2.991 0 50 JFAA COCC[C@H](C)C(=O)NS(=O)(=O)c1cc(C(=O)N2CC[C@H](Cc3nccs3)C2)c(Cl)o1 1875342425 QUBARDUUOAOVKV-QWHCGFSZSA-N 490.003 2.572 0 50 JFAA C[C@H](Cn1cc(-c2ccc3cnccc3c2)nn1)NC(=O)C[C@@]1(C(F)(F)F)CCC(=O)NC1 1875361464 SRYXIJYYBKFLDN-SZNDQCEHSA-N 460.460 2.847 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC[C@]4(CC3)CC4(F)F)c(Br)cc21 2325825091 DCVVQQHUWQKUFS-INIZCTEOSA-N 464.332 2.840 0 50 JFAA CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O 667361 BQGMUVRURJLSOA-UHFFFAOYSA-N 465.597 2.899 0 50 JFAA Cc1ccc(CN2Cc3ccccc3N(CC(=O)N3CCC(N4CCNC(=O)CC4)CC3)C2=O)cc1 12035035 PRPRTOUOBAHPER-UHFFFAOYSA-N 489.620 2.750 0 50 JFAA CC(C)CCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12245294 XKQKQNCPXWHTEU-HXUWFJFHSA-N 457.546 2.915 0 50 JFAA Cc1nnc(SCC(=O)N2CC(=O)N(Cc3cccnc3)C[C@H](OCc3ccccc3)C2)s1 14532721 QQWPDHPHBBINDA-FQEVSTJZSA-N 483.619 2.790 0 50 JFAA CC(C)CN1C[C@H](OCc2ccccc2F)CN(C(=O)c2cc3c([nH]c2=O)CCCC3)CC1=O 14532747 CKWGKKAGDKHQPY-FQEVSTJZSA-N 469.557 2.919 0 50 JFAA CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1 68266967 XTRUQJBVQBUKSQ-UHFFFAOYSA-N 477.518 2.746 0 50 JFAA in-vitro CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(O)nc2c1 1875258166 LLJJEFDJJBZTGJ-ORAYPTAESA-N 470.526 2.660 0 50 JFAA CC(C)C(=O)NC1CCN(C(=O)CCc2ccccc2-n2cc(Cn3cccc3C(=O)O)nn2)CC1 1875356329 UCKXHOFVMKIDKN-UHFFFAOYSA-N 492.580 2.511 0 50 JFAA CC(C)(NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-c2nn[nH]n2)cc1 2325871628 SMBPZJMYYPPDTG-SANMLTNESA-N 483.532 2.838 0 50 JFAA C[C@@H]1C[C@@H](C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)NC(=S)N1 11788678 FNDWMHVEAICFHU-VEXUSMLFSA-N 465.667 2.988 0 50 JFAA CC[C@@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 11814908 XNRUHCWDIVQPKV-IBVKSMDESA-N 454.615 2.900 0 50 JFAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)CC2 14748743 YVUNPMAMXDMZQV-UHFFFAOYSA-N 494.548 2.656 0 50 JFAA CCOC(=O)c1c(C)n(C[C@@H](O)CN2CCOCC2)c2cc(Br)c(OC)cc12 19858006 YUSYRDPYBOFPQQ-AWEZNQCLSA-N 455.349 2.591 0 50 JFAA O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCC(N2CCOCC2)CC1 299765512 NTWFIOBNXQYVQL-DEOSSOPVSA-N 493.526 2.578 0 50 JFAA NS(=O)(=O)CCCC(=O)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857698759 HHYQBOQAIWRGRG-OAQYLSRUSA-N 451.633 2.544 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)Nc4cccc(-n5cccc5)c4)cc3C2=O)C(=O)N1 2325887118 VAJQPYLQACOXBQ-OAQYLSRUSA-N 457.490 2.560 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1cccs1 1118612 JGANOEGHJZUXPG-NHFXJNLRSA-N 493.610 2.985 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)Cc1cn3ccsc3n1)C2 11789715 YSCIYWKIJMVKEZ-UHFFFAOYSA-N 489.557 2.885 0 50 JFAA CC(=O)N[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1)C(C)C 12042698 IGLFGPYNQMIOIW-AOYPEHQESA-N 481.641 2.661 0 50 JFAA O=C(NCCc1nnc(SC[C@H](O)CO)n1-c1ccc(F)cc1)C1(c2ccc(Cl)cc2)CC1 12243533 ZGVWPRDVPRZYLE-LJQANCHMSA-N 490.988 2.896 0 50 JFAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)[C@@H]1COc3ccccc3C1)CC2 14530838 UHRGTJQVCTVTKS-FQEVSTJZSA-N 471.561 2.754 0 50 JFAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccsc2)C1 14538592 DRMRAGCTJYDUMA-NRFANRHFSA-N 457.596 2.529 0 50 JFAA O=C(CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N1CCCC1)NCCN1CCOCC1 15068224 YPLGIKAZKGCKTI-LADGPHEKSA-N 463.066 2.855 0 50 JFAA O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NCc1ccccc1F 44894047 GNKJCPSNLFQCKW-UHFFFAOYSA-N 455.921 2.679 0 50 JFAA COc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1OC 169757873 PKUICSSDUPGMMH-HXUWFJFHSA-N 457.870 2.873 0 50 JFAA CCOC(=O)c1ccc(N2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)nc1 239762547 CMAKPXKKOLLVSM-RBUKOAKNSA-N 460.575 2.990 0 50 JFAA CN(C)CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccccc3F)CC2)C1=O 299759876 OJWIFPLJPPLWKD-SANMLTNESA-N 484.547 2.912 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCNC(=O)c3cc4ccccc4[nH]3)CCSCC2)o1 1776111472 AETWDQWKZGJLBK-UHFFFAOYSA-N 469.563 2.836 0 50 JFAA O=C(COc1ccc(Cl)cc1)N1C[C@H](CO)C2(C1)CN(C(=O)[C@@H]1Cc3ccc(Cl)cc31)C2 1875320478 RDAUZSIPYQASQG-IIBYNOLFSA-N 475.372 2.991 0 50 JFAA O=C(NC[C@H]1Cc2ccccc2CN1C(=O)c1cccc2c1CCN2)c1ccnc2[nH]ncc12 1875360643 KEFOYEDBZDDESZ-GOSISDBHSA-N 452.518 2.923 0 50 JFAA CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc2nc(C)n([C@H]3CCC(=O)NC3=O)c(=O)c12 2325898384 ABKFRSUQQFPSBH-FCHUYYIVSA-N 499.527 2.585 0 50 JFAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1OC 1132446 LHRKFDUYDXSLNS-UHFFFAOYSA-N 459.503 2.632 0 50 JFAA CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 6718723 XKFTZKGMDDZMJI-HSZRJFAPSA-N 474.565 2.644 0 50 JFAA investigational CC1=C(C(=O)Nc2ccccc2)[C@H](c2cnn(C)c2C)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8455274 LSKITAUYCFMORC-MRCZTLKWSA-N 459.531 2.509 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)C1=O 11963274 ZKIMYOIBQHRUCV-WNCULLNHSA-N 495.551 2.548 0 50 JFAA Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)nc21 12428112 AHIBQLWTCXLREL-UHFFFAOYSA-N 462.535 2.720 0 50 JFAA O=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(Cc2c(F)cccc2F)CC3)CCN1 14540701 YYOHWBDZORPBIE-UHFFFAOYSA-N 493.558 2.924 0 50 JFAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@H]4C[C@H]5C=C[C@H]4C5)CC3)cc21 100156446 HFSAKXRIPFDHBM-DOXZYTNZSA-N 470.570 2.820 0 50 JFAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2ccc(Br)cc21 206238587 XNNJYVNECBUATO-QGZVFWFLSA-N 455.312 2.661 0 50 JFAA CCOc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 245256132 NZQDIPAAXWNHPW-WGSAOQKQSA-N 473.595 2.925 0 50 JFAA COc1ccc([C@H](CC(=O)N[C@H](CO)Cc2ccccc2)c2c(O)n3ccccc3nc2=O)cc1 2084292134 UEHAGUDKMXVYOB-UNMCSNQZSA-N 473.529 2.651 0 50 JFAA CC(C)(C(=O)NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2)c1c[nH]c2ccccc12 2325895548 CUCQXXSPPFPJJJ-NRFANRHFSA-N 458.518 2.523 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(Cc5ccc(F)cc5)CCOCC4)ccc3C2=O)C(=O)N1 2325897978 OLESLSVWERCLSM-NRFANRHFSA-N 494.523 2.500 0 50 JFAA CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)COC(=O)CSc1nc(C)cc(C)n1 3000066 ZFPBYCOFVGERTP-UHFFFAOYSA-N 469.523 2.730 0 50 JFAA CCN(CCO)C(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC2=CCCCC2)c1=O 12163832 VMDHLZKPDRWZCI-UHFFFAOYSA-N 481.593 2.980 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 12190088 PXHHSENYVOAGSA-SANMLTNESA-N 483.540 2.623 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2 12245199 AFOLCZRHJLHLPV-ZLHKHBAESA-N 455.555 2.520 0 50 JFAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N1CCC(N2CCSCC2)CC1 12247778 YYYHTCDVNNKPQK-MHZLTWQESA-N 492.645 2.708 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCC[C@@H]2O)c2ccc(C)cc2)cc1OC 13615220 PCBUSBAIAOAHIF-PMACEKPBSA-N 462.568 2.627 0 50 JFAA O=C([C@@H]1COc2ccccc2O1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 14536272 ZNHSIPLMPTWYSO-QPPBQGQZSA-N 465.550 2.810 0 50 JFAA Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO 17162826 BMKYJCXTIUJEEL-UHFFFAOYSA-N 477.546 2.718 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1nn(Cc2ccccc2)cc1Cl 36007521 NSTDJIIXEGVGGB-UHFFFAOYSA-N 473.986 2.530 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N[C@H]1CCN(Cc3ccccc3)C1)C2)c1cccnc1 39460992 CWJNVSPWGNCOJX-MOPGFXCFSA-N 475.574 2.926 0 50 JFAA COc1ccc(C(=O)NCc2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2)cc1 1875280333 URCIVCHIVBZZLB-UHFFFAOYSA-N 480.546 2.616 0 50 JFAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)Nc4nc(C5CCC5)cs4)cc3C2=O)C(=O)N1 2325896300 VVHCLOKGDLSJAP-GOSISDBHSA-N 495.561 2.566 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Br)CC2)cc1 1120050 LOKVQUBWAPLKFN-UHFFFAOYSA-N 489.395 2.814 0 50 JFAA COc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)c1 2818351 KEMXFWVCGPGVJM-UHFFFAOYSA-N 452.598 2.828 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 8455140 UTHFAJMVZRPEPE-BUDOKORBSA-N 461.572 2.669 0 50 JFAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(NC[C@@H]3CCCN4CCCC[C@H]34)CC2)cc1 11967933 RBIIPWUBSGUKDH-RPLLCQBOSA-N 483.701 2.572 0 50 JFAA O=C(Cc1cc(F)cc(F)c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12152133 VMKKMASSPLVMLN-HFZDXXHNSA-N 498.530 2.767 0 50 JFAA Cc1ccccc1CNc1cc(C(=O)NCCCn2ccnc2)cc(S(=O)(=O)N(C)C)c1 14540784 RIDDZSQPUUZNJB-UHFFFAOYSA-N 455.584 2.874 0 50 JFAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2cc(C)c(OC)cc2C)CC3)o1 19746019 ONGBALYJVHPVRA-UHFFFAOYSA-N 453.543 2.631 0 50 JFAA O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1 20910927 FIYMLKPZMMWCPE-WNCULLNHSA-N 495.643 2.872 0 50 JFAA COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1OC 33932249 LGCHMDOMYNMEGS-LTGZKZEYSA-N 487.984 2.967 0 50 JFAA O=C(c1ccc(N2CCCCS2(=O)=O)cc1Cl)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 263585045 DMDVFMYPSVQFRH-CVEARBPZSA-N 461.971 2.691 0 50 JFAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O 409415254 YAPWBDNGFGGLBV-LEWJYISDSA-N 486.613 2.543 0 50 JFAA biogenic Cn1nnc(-c2ccc(OCC(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)cc2)n1 1775969061 VTTOKKWVXQTPOF-UHFFFAOYSA-N 460.538 2.731 0 50 JFAA C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 1875300348 ZWDYZQWAJQGKKM-LHSJRXKWSA-N 487.965 2.826 0 50 JFAA CO[C@@H]1C[C@H]2CN(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)Cc3cccnc3N2C1 2325757660 FTMBJAKUSCGQCJ-SXDGJLEOSA-N 499.571 2.638 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@H]1c1ccc(Br)cc1 6353949 VXPAYJCYYFOTAI-GTVARFKMSA-N 484.375 2.956 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)C2 11782901 DKHHIKLPVOXPLF-VYDXJSESSA-N 464.609 2.806 0 50 JFAA O=C(Cc1cc(F)cc(F)c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12152134 VMKKMASSPLVMLN-RLWLMLJZSA-N 498.530 2.767 0 50 JFAA CC(C)NC(=O)c1cn(CC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)nn1 12202045 VYOWAAASZKUPPX-AWEZNQCLSA-N 457.959 2.842 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(C)n1)CC2 14537476 BLARHIOEIAMAKS-UHFFFAOYSA-N 451.571 2.663 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1cc(F)ccc1F)CC3 15003236 GLQSCYIXJLPIFR-KRWDZBQOSA-N 460.550 2.716 0 50 JFAA COc1cccc(-n2c(CNC(=O)c3c(OC)cccc3OC)nnc2SCCN(C)C)c1 20586891 FCDIUIKKNDDHBI-UHFFFAOYSA-N 471.583 2.877 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O 409413216 FUBKIJMVWYTIJB-RYGJVYDSSA-N 496.530 2.658 0 50 JFAA biogenic Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)[C@H]4CC(=O)N(C)c5ccccc54)CC3)cccc2c1 1317815573 PBQASZQKALTXQD-FQEVSTJZSA-N 478.574 2.526 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 911369 ITACBFJIOVIZIX-UHFFFAOYSA-N 468.597 2.569 0 50 JFAA CCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)C1 11787481 BBNLSUSKJVLJMY-CCLHPLFOSA-N 477.561 2.513 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CC(=O)N(CCN(C)C)C2=O)c1 11816268 WLVSQZKKFWHGEU-HRFSGMKKSA-N 481.568 2.799 0 50 JFAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)CN1C1CCN(Cc2ccccc2)CC1 12040244 UISWYPRWVFDSNG-GJZUVCINSA-N 487.604 2.883 0 50 JFAA O=C(NCCc1cccc(F)c1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCC2)c1=O 14989401 WNQZTOCLUILKGM-FQEVSTJZSA-N 455.530 2.811 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N1CCCC[C@@H]1C)c(=O)n2-c1ccccc1 20569915 ZSGASRCSFYJSRF-INIZCTEOSA-N 476.533 2.612 0 50 JFAA COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 253397626 BOIAYPLNLVSAMI-OSGXGRJZSA-N 459.587 2.613 0 50 JFAA biogenic CN=c1nc(C(=O)NC[C@@H]2CN(C(=O)[C@@H]3Cc4ccc(Cl)cc43)C[C@@H]2C(F)(F)F)cc(C)[nH]1 2325825329 MPIYFHWGTSMZJT-XYPHTWIQSA-N 481.906 2.609 0 50 JFAA O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 1234549 JIHOYKMIGQCLJM-UHFFFAOYSA-N 459.307 2.965 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)ncn1 2196610 FCXQECPBHWAPLO-NYYWCZLTSA-N 487.538 2.952 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1 4101155 AXESEUREIPMIEK-JNCYCUAHSA-N 450.491 2.819 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c(F)cccc1F)CC2 14536076 WVLFAIGWMIJDAK-QGZVFWFLSA-N 461.557 2.580 0 50 JFAA COc1ccc(CN2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c(OC)c1C 14536859 IYYABNPUWJANKM-UHFFFAOYSA-N 464.566 2.689 0 50 JFAA Cc1ccc2c(CC(=O)N3CC(=O)N(CC(C)C)C[C@@H](OCc4ccccn4)C3)cc(=O)oc2c1 14538412 SILHJXKOHDBWOT-JOCHJYFZSA-N 477.561 2.951 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(NC(C)=O)cc3)CC2)C1=O 14541056 HGAIPMPXHVEICX-UHFFFAOYSA-N 492.576 2.660 0 50 JFAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(C(=O)Cc3ccc(F)cc3)CC2=O)cs1 14541459 MDMXZEVDTQPJDU-QFIPXVFZSA-N 468.554 2.985 0 50 JFAA CCOC(=O)c1nn(CCOC)c2c1CN(C(=O)CSc1nc3ccc(C)cc3[nH]1)CC2 14755691 LQRSNHXPSQMXIQ-UHFFFAOYSA-N 457.556 2.568 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1C 16448169 PHRVQCKULMKGIZ-UHFFFAOYSA-N 476.595 2.780 0 50 JFAA COc1ccc(CCN2C(=O)C[C@H](N3CCN(C/C=C\c4ccccc4)CC3)C2=O)cc1OC 95531922 MXSBDSMZTRWYLV-KUSOGIATSA-N 463.578 2.705 0 50 JFAA 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]2c1cccs1 239433070 XEIVENHSMBTYFE-QETCPKMOSA-N 476.601 2.836 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 409415090 SULMLOVGLFJYEB-ANZUNKEZSA-N 466.692 2.842 0 50 JFAA biogenic O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)NCC(=O)N1Cc2ccccc2C1 1875288088 NCONUZMHNBHCOD-IBGZPJMESA-N 482.548 2.820 0 50 JFAA COCc1cc(Cl)cc(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1 2325819597 KIIZZAQZPAKBQP-YOEHRIQHSA-N 450.944 2.901 0 50 JFAA CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2nccs2)cn3C2CC2)CC1 12379422 LHSQZZAAZQQGPB-UHFFFAOYSA-N 455.515 2.853 0 50 JFAA CC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)c2cc3c([nH]c2=O)CCCC3)CC1=O 14532746 CKWGKKAGDKHQPY-HXUWFJFHSA-N 469.557 2.919 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3cccc(OC)c3OC)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14881945 QPABMSPMWPMGQH-BVZFJXPGSA-N 473.570 2.826 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC(Oc3ccccc3OC)CC2)(c2ccccc2F)C1=O 14958155 IYCFLRXLHHRILI-HHHXNRCGSA-N 498.551 2.938 0 50 JFAA CCOCCCNC(=O)c1c(COc2ccc(C)cc2)n(CCN2CCOCC2)c(C)cc1=O 14983892 TUFXWFOZHZJZCR-UHFFFAOYSA-N 471.598 2.533 0 50 JFAA CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)COc1ccc(Cl)cc1)CC2 14993580 OVOCCMOPVZFMOA-QFIPXVFZSA-N 482.972 2.917 0 50 JFAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cccnc4)n3CC2)c(OC)c1C 20599373 OTLITQJOQKSJGJ-KRWDZBQOSA-N 450.543 2.548 0 50 JFAA COc1cc2c(cc1OC)[C@@H](NC(=O)CC[C@H]1NC(=O)N(CCc3ccccc3)C1=O)CC2 886025283 HEGSVSAMJJEIML-VQTJNVASSA-N 451.523 2.751 0 50 JFAA Cn1c(C(=O)N2Cc3ccccc3[C@H](NC(=O)C3CC(=O)NC(=O)C3)C2)cc2cc(Cl)ccc21 2325877382 PZELEFLSQCMMJM-LJQANCHMSA-N 478.936 2.698 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1 622323 IKZNTQDWTRJNSM-IBGZPJMESA-N 452.463 2.909 0 50 JFAA CCOc1ccccc1NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C 8598477 MBEWYANAOIVQGB-QGZVFWFLSA-N 461.540 2.862 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)NCCc2cccc(OC)c2)(c2ccccc2C)C1=O 11870666 LTOVTVYPHJTLIF-SANMLTNESA-N 452.551 2.786 0 50 JFAA COc1ccc(CNC(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1OC 11910204 JGRWEQLNQVTEOV-UHFFFAOYSA-N 498.605 2.892 0 50 JFAA O=C(c1cc2ccccc2oc1=O)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 11913170 NPTYQQIIRPWJLJ-UHFFFAOYSA-N 494.507 2.947 0 50 JFAA CCn1cc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@H](OCc3c(C)noc3C)C2)cn1 14746956 ISLMEGNHVUIRRL-QFIPXVFZSA-N 481.553 2.586 0 50 JFAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COCc2ccccc2)CC1 19790673 FBJZOQATFYWVHZ-HSZRJFAPSA-N 473.573 2.631 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 239339060 LQGWKUTVXTZSLQ-DCMIRRRJSA-N 586.641 2.574 0 50 JFAA O=C(O)CCCN1C(=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 239433068 XEIVENHSMBTYFE-BCFBJLEESA-N 476.601 2.836 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2cccn2C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588113 PHBTZZGXPJVSPK-QGZVFWFLSA-N 456.495 2.857 0 50 JFAA CCOC(=O)c1csc(CCNC(=O)[C@H]2CC(=O)c3sc(NC(=O)[C@H](C)CC)nc3C2)n1 299762831 BKSUFWAXFUUSAX-VXGBXAGGSA-N 478.596 2.865 0 50 JFAA O=C1C[C@](CC(=O)N2CCCC[C@H]2CCO)(c2ccccc2)C(=O)N1CCCOc1cccnc1 299766657 GDSBPOHVHWDJRF-WXVAWEFUSA-N 479.577 2.701 0 50 JFAA Cn1ncc2c(O)nc(CN3CCCOc4cccc(c4)CC[C@@H]4CCCCN4C(=O)C3)nc21 1857699100 HRVICEMKNYQXIQ-IBGZPJMESA-N 464.570 2.667 0 50 JFAA O=C(Cn1cnnn1)N1CCN(c2nc(-c3cccnc3)nc3sc(-c4ccccc4)cc23)CC1 2325707466 KHRJHEGGCHTBAD-UHFFFAOYSA-N 483.561 2.756 0 50 JFAA COC(=O)COc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br 6298729 QVUCEXIFPUGBRP-PBJWJZLWSA-N 458.286 2.599 0 50 JFAA COc1ccc([C@@]2(CC(=O)N3CCN(C(=O)c4ccco4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 11882040 SVMCKUCEQLWSPB-HHHXNRCGSA-N 495.576 2.706 0 50 JFAA COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccs1 16805497 JFZFRMFQXHKPAN-MTGKDYNDSA-N 454.573 2.795 0 50 JFAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccccc1F)CC2 19228457 NULCIPUZEGYQCU-UHFFFAOYSA-N 465.525 2.993 0 50 JFAA Cc1ccc(C[C@]2(CCC(=O)NC[C@@H](c3cccnc3)N3CCOCC3)CCC(=O)N2)cc1 19607039 NXLGWAJFBWKBLW-OZXSUGGESA-N 450.583 2.551 0 50 JFAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1c[nH]nc1-c1ccc(OC)cc1)CC2 19743037 DLGIWHVPLYLWDF-UHFFFAOYSA-N 466.538 2.879 0 50 JFAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCCN4CCOCC4)c3n2)cc1 20615447 MKXUUZRWVUUCQT-UHFFFAOYSA-N 463.460 2.876 0 50 JFAA O=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1C[C@@H]2COCC[C@@]2(C(=O)N2CCCC2)C1 1875391947 GFRMUTIEFCYJEX-ZUOKHONESA-N 452.433 2.563 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)c1cnn(Cc3ccccc3)c1)CC2 12042042 BCBKCUZZCFZBHS-UHFFFAOYSA-N 491.592 2.576 0 50 JFAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N(C)C[C@H]4COCCO4)c3C3CC3)n2)c1 12125073 KDRNLDTTWUQOHW-SFHVURJKSA-N 479.537 2.711 0 50 JFAA O=C(Cc1ccsc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 15070014 JBOWNOVGWPZOAM-YADARESESA-N 468.579 2.551 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(Cc1cc(C)c(C)cc1C)CC2 20774581 ONACROHGEOCFDM-UHFFFAOYSA-N 477.609 2.857 0 50 JFAA O=C1N[C@@H]2CCCC[C@H]2N(C(=O)NC2CCCCC2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 102652516 SDGIGRNYIWVPIX-WXFUMESZSA-N 481.641 2.879 0 50 JFAA C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)c1cccc(Br)c1 478426817 SBXFXEDTJJRBJY-DIFFPNOSSA-N 468.348 2.991 0 50 JFAA Cc1c(C(=O)O)ccn1CCn1cc(-c2ccc(CNC(=O)CCc3cnccn3)c(F)c2)nn1 1875356423 VEJUMWWTEWUHCG-UHFFFAOYSA-N 477.500 2.632 0 50 JFAA O=C(NC[C@@H]1CCCO1)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1 1123664 SLPFNMDVBNAHMX-INIZCTEOSA-N 463.357 2.880 0 50 JFAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NC[C@@H]3CCCO3)c2=O)cc1 11783766 GGQFRWZUDVDPEI-QFIPXVFZSA-N 474.561 2.633 0 50 JFAA CCc1nccn1CCC(=O)N1CC(=O)N(C(C)C)C[C@@H](OCc2cc(OC)cc(OC)c2)C1 14541893 VHHUHSDXUIBIFJ-QFIPXVFZSA-N 472.586 2.517 0 50 JFAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc(C(=O)OC)cc1)CC2 14733182 PZEFDVQJHOBPRL-UHFFFAOYSA-N 491.588 2.886 0 50 JFAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(C(=O)c2n[nH]c4ccccc24)C3)cc1 14740814 IDDSLNRDFFJGDA-UHFFFAOYSA-N 472.549 2.911 0 50 JFAA CC(C)n1cc(C(=O)NCC(C)(C)N2CCOCC2)c(=O)c(C(=O)NC2CCCCCC2)c1 14961401 HZCNGQKDBMMDJX-UHFFFAOYSA-N 460.619 2.722 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1(N3CCOCC3)CCCC1)C2)c1cccs1 20351746 PKXDLVYPIPZEJM-HNNXBMFYSA-N 488.635 2.963 0 50 JFAA O=C(c1ccoc1)N1CCN([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 238901337 LKYXCQICCPNKJE-VQTJNVASSA-N 451.976 2.981 0 50 JFAA O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc2[nH]cnc2c1 263618201 RTBAUMQMKDJRER-XMMPIXPASA-N 475.528 2.959 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(C(F)(F)F)c2)cc1 785755 XNOGQQHSYDLKGS-UHFFFAOYSA-N 483.512 2.933 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1 1066341 VANPZBUMIMAIBY-QGZVFWFLSA-N 467.613 2.819 0 50 JFAA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1 2811694 ININILNIEUCOEP-FQWPPLDYSA-N 496.560 2.963 0 50 JFAA COc1cccc(C[C@@]2(C3CCN(Cc4ccc5c(c4)OCO5)CC3)NC(=O)N(C)C2=O)c1 11982660 XWZVZQKAQBLEAG-VWLOTQADSA-N 451.523 2.799 0 50 JFAA COC(=O)[C@@H](NC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1)c1ccccc1 15000009 SJGSZQQQUSKWCC-QFIPXVFZSA-N 496.589 2.589 0 50 JFAA COC(=O)c1cc(CNC(=O)c2ccc3c(c2)OCO3)cc(NC(=O)Cc2cscn2)c1 15071553 OEPFBRZRRBTNDH-UHFFFAOYSA-N 453.476 2.770 0 50 JFAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1S2 19338430 LBKKPTSEVXPZJU-UHFFFAOYSA-N 456.568 2.994 0 50 JFAA COc1cccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 84459755 OKNILWKYNFQNKR-NRFANRHFSA-N 489.572 2.502 0 50 JFAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CC(Oc2ccccc2Cl)C1 241338633 MCQCXINBGROHFD-GOSISDBHSA-N 471.362 2.673 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 2869056 ZYATTZKFPYOJJL-HNNXBMFYSA-N 462.524 2.670 0 50 JFAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20481872 IBVAXZFKNPDNRE-UHFFFAOYSA-N 473.551 2.734 0 50 JFAA CN1CCC[C@@H](C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)C1 104471501 WGGSCKCPYUEANT-NIYFSFCBSA-N 495.649 2.713 0 50 JFAA CO[C@@H](C)Cn1c(CNC(=O)c2cccs2)nnc1N1CC[C@H](CN(C)C(=O)OC(C)(C)C)C1 1697124745 NGYVAUQNHQIHEC-DLBZAZTESA-N 492.646 2.998 0 50 JFAA COc1cc(-c2nc(-c3cn(CC(N)=O)c4ncccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526732 VLNZGDHFLOINLZ-UHFFFAOYSA-N 487.472 2.927 0 50 JFAA O=C(c1cncc(N2CCOCC2)c1)N1CC[C@@](C(=O)O)(c2ccc(Br)cc2)C1 2325851822 KSHGBLFXWXOQMW-NRFANRHFSA-N 460.328 2.549 0 50 JFAA CCOC(=O)COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 689116 WYDIYCBZRATIDM-KRWDZBQOSA-N 471.304 2.591 0 50 JFAA CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(OC)cc2)ccc1O 4388725 KGUWKAPJHDUIMD-UWVAXJGDSA-N 454.401 2.903 0 50 JFAA COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)CCCC4)c(OC)c1 9599424 IMPVBQHLJIICBO-UHFFFAOYSA-N 495.561 2.780 0 50 JFAA COc1cccc(CN2CCN(C(=O)CC[C@]3(Cc4ccc(F)c(OC)c4)CCC(=O)N3)CC2=O)c1 14883556 NSVDTPCLSXUUQR-MHZLTWQESA-N 497.567 2.685 0 50 JFAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)cc1 245325520 FMGVVSBXTFKUNG-IPRDPGLQSA-N 465.893 2.697 0 50 JFAA O=C1CN(Cc2nnc(-c3cccc(F)c3)o2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857709722 NMLYQGGQXSCMQO-UHFFFAOYSA-N 487.919 2.660 0 50 JFAA O=C1CC[C@H](NC(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)[C@@H]([C@@H]2CCCO2)N1 2325878079 DGHOWDCUQNMLGT-ONTIZHBOSA-N 451.527 2.956 0 50 JFAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(Br)cc12 9695504 SWVZLERCAADWCL-JOCHJYFZSA-N 483.274 2.920 0 50 JFAA CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC)CC1 14731980 NKXBMTVVRXCNRX-UHFFFAOYSA-N 471.602 2.754 0 50 JFAA CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)CCCc1ccccc1)C2 14956349 PIYHSHAQMQSYHW-UHFFFAOYSA-N 450.582 2.741 0 50 JFAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O 14990781 MCLSBGQBUFBSJJ-QFIPXVFZSA-N 458.562 2.651 0 50 JFAA CN(CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 247919305 BWNBJACJEBNPBA-KNQAVFIVSA-N 450.366 2.788 0 50 JFAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3ncc[nH]3)[C@@H]21 253399451 CXSYJUFQVSXDIX-OAQYLSRUSA-N 461.478 2.961 0 50 JFAA biogenic O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCN(Cc2cccnc2)CC1 299763795 DFZJRRRSUWQHEF-HHHXNRCGSA-N 478.568 2.895 0 50 JFAA COC(=O)[C@@H](CNC(=O)[C@@](C)(O)c1ccc(F)c(Br)c1)Oc1ccc(F)cc1 1295879822 TWVJCLCNQVEXII-APWZRJJASA-N 458.255 2.672 0 50 JFAA CC(=O)N1CCC[C@@H](c2nc(-c3ccc(N(C)C)nc3)nn2C[C@H]2COc3ccccc3O2)C1 1875335472 NBGVISFXNJKDMG-UXHICEINSA-N 462.554 2.972 0 50 JFAA N=c1nncc(-c2cccc(C(=O)N3CCC(C(=O)Nc4ccc(Br)cn4)CC3)c2)[nH]1 1875352781 DSRICOHHWBJWDR-UHFFFAOYSA-N 482.342 2.600 0 50 JFAA CSc1cccc(-c2cn(-c3cnccc3C(=O)N[C@@]3(C(=O)O)C[C@@H](O)C34CCC4)nn2)c1 1875353706 CYMVROIMQLHEKU-AUSIDOKSSA-N 465.535 2.539 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 861891 ISHSZIWGWAFUIE-VMOHIOPYSA-N 478.526 2.536 0 50 JFAA CC(C)n1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c1c(=O)n(C)c(=O)n2C 1068180 WBFMIKKTUKSGAT-UHFFFAOYSA-N 471.461 2.644 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 2965535 SQPUFLYSLCMEPT-UHFFFAOYSA-N 450.498 2.543 0 50 JFAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 4058215 GIVYMVKBAPLBBS-UHFFFAOYSA-N 464.595 2.746 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1 8425016 MNHYOKMKEXYYDA-YWFITGJYSA-N 470.572 2.877 0 50 JFAA CN(Cc1ccon1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11841147 DQKCIZGBOGHEEE-RUZDIDTESA-N 461.474 2.649 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(c2ccccc2F)C1=O 12034510 HOSQWHXGJROLFP-CCLHPLFOSA-N 480.536 2.980 0 50 JFAA Cc1ccn(CCC(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)n1 12053286 XPUFRBKJNXUDCU-UHFFFAOYSA-N 475.524 2.866 0 50 JFAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3CCOCC3)c2)c1 12457115 LIIOVKIAVOBXFD-UHFFFAOYSA-N 475.545 2.616 0 50 JFAA CN(C)CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)C1=O 14969955 DHYQTHBQFWAMRC-MHZLTWQESA-N 498.574 2.841 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccccc4Cl)CC3)C2=O)cc1 100129852 ACECXRFREGXSHL-OAQYLSRUSA-N 455.942 2.966 0 50 JFAA CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccn2)[C@H]1OC(=O)c1ccccn1 138554302 BOHXJKWMNZOXCJ-QBBKPINJSA-N 492.484 2.713 0 50 JFAA CCOc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccccc3OCC)C3=C2COC3=O)cc1 169758103 QCNLQDKKSADOHE-JOCHJYFZSA-N 451.479 3.000 0 50 JFAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 252695318 YEPOGTXYAXRJEE-VJANTYMQSA-N 467.607 2.924 0 50 JFAA biogenic O=C(Cc1c[nH]c2ccccc12)N1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 263615982 GIVKCQMDJSSDID-RUZDIDTESA-N 456.550 2.918 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O 299758583 KMNQJHQEPVOIPI-AREMUKBSSA-N 484.547 2.912 0 50 JFAA Cn1cnc(CNC(=O)CC2(N3Cc4ccccc4C3=O)CCN(Cc3ccccc3)CC2)n1 1772500519 HOUYWJPNMXRQQT-UHFFFAOYSA-N 458.566 2.512 0 50 JFAA CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nnc([C@@H]3CCCO3)s2)cc1 1875309096 QZHDYUTWXCLEQQ-SJORKVTESA-N 464.569 2.774 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cc(Br)ccc1OC 1127386 UEFCRCRJRYXOGX-CLWJZODNSA-N 457.317 2.624 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 6489335 DFZGZOKCDXOUHV-UBXANZILSA-N 452.507 2.946 0 50 JFAA COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc5c(c4)OCCO5)n3n2)cc1 8601434 AACSWPKJBKRNAM-UHFFFAOYSA-N 472.548 2.759 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCC(C)C)sc2c1CCN(C(=O)CCC(F)(F)F)C2 11784113 WARJEVNZACNHHO-UHFFFAOYSA-N 456.508 2.696 0 50 JFAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cc(OC)c3c(c1)OCO3)CC2 14532482 ZVKHOLDCDVICAG-UHFFFAOYSA-N 452.511 2.638 0 50 JFAA CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2cccc(N3CCCC3=O)c2)CC1=O 14533966 CKXJKTJENPQMQW-QHCPKHFHSA-N 464.566 2.734 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)n[nH]1 14752166 HGRLERDOGFGQFU-JOCHJYFZSA-N 450.514 2.970 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)Cc3cscn3)CC2)C1=O 14988150 QPNBZRNFHNERGE-QHCPKHFHSA-N 491.013 2.757 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2 20909931 LFPSCLADSVZHNA-UHFFFAOYSA-N 469.488 2.988 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101888599 PSQRZRQDLYOJMP-VUEDXXQZSA-N 454.504 2.948 0 50 JFAA CCOc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccccc3OCC)C3=C2COC3=O)cc1 169758104 QCNLQDKKSADOHE-QFIPXVFZSA-N 451.479 3.000 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)Nc4ccc5nc(-c6ccccn6)oc5c4)ccc3C2=O)C(=O)N1 2325895470 AXWKGKUOZLEZEF-FQEVSTJZSA-N 481.468 2.903 0 50 JFAA O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2CCC(N3CCC(O)CC3)CC2)[nH]c1=O 11911118 STJCOAWIOWSHMC-VWLOTQADSA-N 464.610 2.603 0 50 JFAA COc1cc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc(OC)c1 20407824 GDJIDDMHOJIJQX-UHFFFAOYSA-N 451.523 2.875 0 50 JFAA O=C(c1ccoc1)N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 238901332 LKYXCQICCPNKJE-PMACEKPBSA-N 451.976 2.981 0 50 JFAA CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@@H](C)[C@@H]24)c1 252694637 NSUJNRIEBKWESB-FIOOFKOMSA-N 490.512 2.896 0 50 JFAA COC(=O)C1=C(C)N=c2sc(=Cc3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 254481864 PUOCVTLCZMUMBR-OAQYLSRUSA-N 498.582 2.712 0 50 JFAA CN1C(=O)N[C@]2(CCN(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)C1=O 1875309242 ZYRUWHSPUZZGPR-DEOSSOPVSA-N 462.485 2.514 0 50 JFAA CC(CO)(CO)Cn1cc(-c2cc(F)c(C(=O)N[C@H](CC(=O)O)CC3CCCCC3)cc2F)nn1 1875354660 ZTRXMZLQYKXFOT-INIZCTEOSA-N 494.539 2.758 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 665535 VFFRYVDUTPXEDS-PZNLSKEWSA-N 481.574 2.856 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)CC1 882447 DGHCKSLHMUXPOL-UHFFFAOYSA-N 451.976 2.772 0 50 JFAA Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cccc(Cl)c1 2843074 SDTPBABBEFJZCN-UHFFFAOYSA-N 459.915 2.858 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(C(=O)c1cn3ccccc3n1)CC2 12056579 SJJNASJKSTVZMW-UHFFFAOYSA-N 491.573 2.537 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2nccn2C)(c2ccccc2C)C1=O 12149438 QOSIOYOSYCPMMH-NBGIEHNGSA-N 452.555 2.516 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1csnn1)C2 12279370 INXXSQKJTLPZQS-UHFFFAOYSA-N 484.625 2.540 0 50 JFAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccc(C(C)C)cc4)CN3C2=O)cc1 14749667 AEPVYHYXOMDERE-BVSLBCMMSA-N 450.539 2.651 0 50 JFAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)NCC(C)(C)N2CCOCC2)c1=O 15070942 MCPWOUJCQTXRBB-UHFFFAOYSA-N 460.619 2.724 0 50 JFAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O 239174101 PGVJHCSNAXLBAW-FRSHNQSWSA-N 789.927 2.725 0 50 JFAA C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 1875333732 JMUNVIUHQKGRRU-QHCPKHFHSA-N 454.502 2.538 0 50 JFAA CCO[C@@H](C(=O)N1C[C@H](F)[C@H](NC(=O)c2c(C)ccc(F)c2Br)C1)[C@H]1CCOC1 2325827322 BWKMKSHKKFTGJM-CTNYNGJSSA-N 475.330 2.617 0 50 JFAA COc1ccc(CC(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)cc1 1143256 OZXZBMGOWYTSEX-MRXNPFEDSA-N 453.568 2.652 0 50 JFAA COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 9190541 XDDASHLUTGKJHX-QGZVFWFLSA-N 457.552 2.861 0 50 JFAA COc1ccccc1OCC(=O)NC[C@@H]1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)O1 11838432 PPBLGMVPIKQARN-KRWDZBQOSA-N 480.608 2.654 0 50 JFAA COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 11998954 FOYJPAKWCAKXOI-QHCPKHFHSA-N 464.562 2.925 0 50 JFAA CCN1C(=O)C[C@](CC(=O)N(C)CCc2cnn(C)c2)(c2cccc(C(F)(F)F)c2)C1=O 12051389 LSFPNMVMWGKFSM-OAQYLSRUSA-N 450.461 2.547 0 50 JFAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)c1scc3c1OCCO3)CC2 14537206 LPNYMONMXUCBSW-UHFFFAOYSA-N 479.562 2.649 0 50 JFAA O=C(Nc1cc(Cl)ccc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 14540356 YPEYENYJAFZXNW-KKXDTOCCSA-N 463.321 2.531 0 50 JFAA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 14886091 WDEKBEIOFHNJIQ-NDEPHWFRSA-N 492.620 2.789 0 50 JFAA COc1cc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc(Br)c1OCc1ccccn1 21146888 NTPRRGGLUNZPLV-RDJZCZTQSA-N 459.300 2.843 0 50 JFAA O=C(c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)N1CCN(C(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)CC1 239121236 JNWWRXMTGBUCGZ-YGJAXPFJSA-N 616.674 2.908 0 50 JFAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCC(=O)NCc2nc(C(C)C)no2)cc1 824692066 ATJOPHPEPWSCHA-UHFFFAOYSA-N 494.504 2.852 0 50 JFAA COC(=O)c1nc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)sc1C(C)C 2325776749 SWFWEUYEKKCMDH-UHFFFAOYSA-N 497.595 2.912 0 50 JFAA CCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 784341 NWXORBXLWRXZCO-LJQANCHMSA-N 478.567 2.593 0 50 JFAA CN(C[C@@H](O)c1ccccc1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790157 LUFJPKHOMKDPMS-YIXXDRMTSA-N 475.520 3.000 0 50 JFAA NC(=O)[C@@H]1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1 11820418 UIFLTDVAVNYFFE-GOSISDBHSA-N 451.958 2.884 0 50 JFAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCCN(c4ncccn4)CC3)cc2)c1)c1ccoc1 11910417 UGWDBXMBCCUGBR-UHFFFAOYSA-N 457.494 2.860 0 50 JFAA CC[C@H](O)C1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 12248121 YVVIMKKZPUWEJI-CUBQBAPOSA-N 493.604 2.947 0 50 JFAA CSc1ccc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3ccncc3)C2)cc1 14541641 URXRWKROLVQTRE-JOCHJYFZSA-N 479.606 2.536 0 50 JFAA COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(OC)c(C)c1OC)CC2 14888352 RRXGLOVCPLTDBH-IBGZPJMESA-N 459.591 2.512 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(Cc1c(F)cccc1F)CC2 20206708 IQJRVNAQKCYRFM-UHFFFAOYSA-N 474.533 2.922 0 50 JFAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586028 PBXQDOGULDAHNB-FQEVSTJZSA-N 495.576 2.897 0 50 JFAA biogenic COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(C)=O)C3)CN1C(=O)CC2 2356140183 XVNMPGXMWTVETK-WWNPGLIZSA-N 485.625 2.565 0 50 JFAA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2746211 URODFBXVUZEVIP-INIZCTEOSA-N 456.553 2.673 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc(CN3C[C@H](c4ccccc4)CC3=O)n2C)cc1 12427807 BUVJIZVXCRYKNO-GOSISDBHSA-N 479.562 2.849 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 14995462 OYGXPXABCSPIBQ-CUNXSJBXSA-N 476.577 2.797 0 50 JFAA O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 19894125 GRQLQEZXGJAFTL-ZEQRLZLVSA-N 476.529 2.745 0 50 JFAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](C(N)=O)c2ccc(O)cc2)cc1 824692071 BXQRVZGILPIDGK-OAQYLSRUSA-N 462.458 2.961 0 50 JFAA biogenic Cc1ccsc1CN(CC(C)C)S(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325898959 GTPOTXPDRAUESO-SFHVURJKSA-N 489.619 2.664 0 50 JFAA Cc1nn(C)c(C)c1CN(C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O)C(C)C 12001542 MNGRNRYNBOYASM-SANMLTNESA-N 485.604 2.562 0 50 JFAA C[C@]1(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 12097871 FMOPRQHZGYMKFV-AREMUKBSSA-N 461.518 2.745 0 50 JFAA CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)CC1 13152924 BXWNSIYPELNQRB-UHFFFAOYSA-N 460.552 2.936 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3cccnc3OC)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 14889369 RRMWRFIVZFUMGS-CLOONOSVSA-N 471.602 2.517 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)c1cccnc1SC)CC2 14957170 YEBGKYFMNRXFTI-UHFFFAOYSA-N 484.603 2.664 0 50 JFAA CCS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 19938214 OUSGBDQVAXZMKF-UHFFFAOYSA-N 455.624 2.982 0 50 JFAA Cc1nc(N2CCC(C(=O)NC34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)nc2cc(S(C)(=O)=O)ccc12 102154444 SIYSLPDRJFGJPC-LEVZQSSMSA-N 498.649 2.758 0 50 JFAA CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c1ccc(Cl)cc1 245256079 NLKJGZLTIDQFHV-DBSRCYSRSA-N 451.995 2.920 0 50 JFAA CCc1ccc(O[C@H]2CCCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c3cccc(C)c3)C2)nc1 1875268407 FRZRFAGPXHCRTP-FCHUYYIVSA-N 487.622 2.556 0 50 JFAA O=C(O)[C@@H]1CN(C(=O)COCCc2cn(-c3ccc4ncccc4c3)nn2)C[C@@H]1c1ccccc1 1875353949 LRQNGLMVFNINPI-DHIUTWEWSA-N 471.517 2.701 0 50 JFAA CCC(=O)N[C@@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 8691454 HRKJWPNXWYFFIE-HNNXBMFYSA-N 464.806 2.993 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCC[C@@H](C)C4)C3)c2C1=O 11912527 DLXVYNUKMWUHMT-NVXWUHKLSA-N 451.527 2.649 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cccc(OC)c3)CC2)C1=O 14543239 HGJFBPYRVPRCPS-UHFFFAOYSA-N 465.550 2.710 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)(c2ccccc2F)C1=O 14960290 ZSUBXGBRNFNCPN-VPUSJEBWSA-N 482.552 2.831 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(N4CCCC4)cc2)CCO3)CC1 19745496 WFCBPDUXECLXOZ-UHFFFAOYSA-N 462.594 2.986 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc4ncnn4c3)C[C@@H]21 1875242375 PELJJHJDUBWCKH-VQTJNVASSA-N 499.527 2.906 0 50 JFAA COc1ccc(NS(=O)(=O)Cc2ccc(NC(=O)[C@@H]3Cc4ccccc4S3(=O)=O)cc2)cc1 1875343764 UDEQJUXFEFYMME-QFIPXVFZSA-N 486.571 2.974 0 50 JFAA CN([C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2 2325822447 XYIBHOPAFGYGFU-MRXNPFEDSA-N 464.348 2.770 0 50 JFAA N=c1nc2ncc(CN3CC(=O)Nc4ccc(Cl)cc4[C@H]3c3ccccc3F)nc2c(N)[nH]1 2325850634 DCRRVZUIMAZELV-LJQANCHMSA-N 464.892 2.751 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 2930436 DUWBOBNFFXWKPG-DPWKNNTCSA-N 485.359 2.876 0 50 JFAA COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1Cl 2979437 YDTSBAPTHYJBKE-UHFFFAOYSA-N 478.958 2.551 0 50 JFAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1OC(C)=O 6601819 YOKMNJWIPDSFSX-SRKIZSPNSA-N 498.582 2.794 0 50 JFAA COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)cc1 9360317 JHEPXJLYAZQYQD-AWEZNQCLSA-N 478.592 2.570 0 50 JFAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N[C@@H](C)COC)c1 12039992 XUNHLZYZRVXTFN-IBGZPJMESA-N 469.582 2.501 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)[C@H]1CC(=O)OC13CCCCC3)C2 12128222 NTKFGHOKCQYKFA-LJQANCHMSA-N 468.579 2.927 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)COc2ccccc2)C3)cc1 14533769 DERKXFVKJQFHCS-UHFFFAOYSA-N 474.561 2.990 0 50 JFAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3nccs3)cc(-c3ccccc3)c2)CC1 14542235 NUBDYODVCDYBLM-UHFFFAOYSA-N 456.593 2.676 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)Cc1ccccc1C)CC2 15001851 FOTNTCHMDXYHFD-UHFFFAOYSA-N 480.590 2.521 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 15070430 HARLKNTYBQBABB-RLWLMLJZSA-N 468.598 2.683 0 50 JFAA COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccccc1Cl)CC2 23337488 ATHSQIVTELZMBL-HXUWFJFHSA-N 487.984 2.736 0 50 JFAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCN(C2CCCC2)C(=O)C1 11972536 DPMRBENOVNQSAZ-AREMUKBSSA-N 469.557 2.769 0 50 JFAA O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14732260 NYZMNMLPYZMHTA-SNRMKQJTSA-N 477.348 2.800 0 50 JFAA CCOc1ccccc1CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 20202922 AHFIRLQDWOKAGB-GMAHTHKFSA-N 495.555 2.777 0 50 JFAA OCc1cc(I)cc(I)c1I 25758067 KFZNKUWVRXKLJP-UHFFFAOYSA-N 485.828 2.993 0 50 JFAA C[C@H](CCC(=O)NCC(=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 252441343 RFDAIACWWDREDC-DBQIKLTFSA-N 465.631 2.565 0 50 JFAA COc1cc(OC)cc(N2CCCN(C(=O)NC3CCN([C@H]4CCCC[C@H]4O)CC3)CC2)c1 2325828462 HXJSQCIKLLJSRY-BJKOFHAPSA-N 460.619 2.693 0 50 JFAA COc1cc2nc(N3CCN(C(=O)COc4ccccc4Cl)CC3)nc(N)c2cc1OC 638454 LBQRJZUDACMKGZ-UHFFFAOYSA-N 457.918 2.610 0 50 JFAA COc1ccc(CC(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)cc1 1143253 OZXZBMGOWYTSEX-INIZCTEOSA-N 453.568 2.652 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccccc1 1202310 UMDNMUJDJQQTGT-PHJXOXRPSA-N 494.569 2.824 0 50 JFAA COCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 2871758 VJDHHGQHALKYNA-CQSZACIVSA-N 453.948 2.509 0 50 JFAA CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2cc(OC)cc(OC)c2)C1=S 9846559 NRQMQZSLPUVRSM-GOSISDBHSA-N 490.969 2.848 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2c(C)nn(C)c2Cl)CC3)CC1 12245040 WLHQIBZSZRBDLN-GOSISDBHSA-N 451.999 2.721 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(CC=C(C)C)C2)nn1 12471303 MPAOCHXGHNQOCL-MJGOQNOKSA-N 465.476 2.982 0 50 JFAA COCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 14166452 NNXZFBHLPJBMIT-UHFFFAOYSA-N 486.974 2.714 0 50 JFAA COc1cc(CN2CCC3(CC2)C(=O)N(CCN(C)C)C(=O)N3CCC(C)C)cc(OC)c1OC 14530516 MBSKCFHMUUBJJY-UHFFFAOYSA-N 490.645 2.919 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCc1cc(F)ccc1F)CC3 15003233 GLQSCYIXJLPIFR-QGZVFWFLSA-N 460.550 2.716 0 50 JFAA CNS(=O)(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 18172671 WCGMBRPMQWMESB-LWYUSKRHSA-N 494.415 2.883 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 33399229 VXTFKVSMEVKJCV-FGGAIWKESA-N 464.543 2.816 0 50 JFAA CCN1C[C@@H](CN(C)C(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)Oc2ccccc21 241961258 UQRLGQALGZWJFD-GYCJOSAFSA-N 468.579 2.736 0 50 JFAA COC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccc(OC(=O)/C=C/c5ccc(OC)cc5)c4)C(=O)[C@H]13)O2 261490714 KLHBTTYTNNEIKG-VZLYNEHDSA-N 475.497 2.769 0 50 JFAA Cc1cc(C)[nH]c(=NCc2cccc(C(=O)N[C@@H](C(=O)Nc3cn[nH]c3)c3ccccc3)c2)n1 1875351183 NJBFYOYJBDBRBX-JOCHJYFZSA-N 455.522 2.960 0 50 JFAA O=C(O)CCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 8926227 SNXOFHSJJMOWIR-XYOKQWHBSA-N 465.256 2.523 0 50 JFAA COC(=O)C1=C(C(=O)OC)[C@@H](c2cc(Br)ccc2O)c2sc(=O)[nH]c2S1 9804779 YDBKLYDGGUSMLV-SECBINFHSA-N 458.311 2.742 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 16700346 VBOKZEUMQHYTRE-RQLGBQGVSA-N 492.553 2.732 0 50 JFAA COc1ccc(N2C(=O)[C@@H](CC(=O)NCCCn3ccc4cc(OC)ccc43)N=C2O)cc1 252494699 OCCHWFIODIZOBF-HXUWFJFHSA-N 450.495 2.884 0 50 JFAA CC(=O)c1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)Cn2nc(C)cc2C)C3)cs1 299782190 MHKQTLOMRNMCCP-UHFFFAOYSA-N 465.579 2.982 0 50 JFAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)CSc2ccccn2)CCCN1 1875240478 UNOQACJSCFBSSO-HXUWFJFHSA-N 454.596 2.593 0 50 JFAA O=C1NCCc2cc(C(=O)N3CC[C@]4(CCCN(C(=O)c5cc6cnccc6[nH]5)C4)C3)ccc21 1875359227 YPHBBWZSFWRPFU-SANMLTNESA-N 457.534 2.617 0 50 JFAA COc1ccccc1N[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl 955990 UFPJUAIHYJXJKE-KRWDZBQOSA-N 492.768 2.764 0 50 JFAA O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2710184 NGLQKZHCEDXUSV-UHFFFAOYSA-N 494.925 2.610 0 50 JFAA C[C@H](NC(=O)c1nn(CCO)c2c1CN(C(=O)CCc1cccs1)CC2)c1ccccc1 14744923 AUMVQHXFNCPOPK-KRWDZBQOSA-N 452.580 2.945 0 50 JFAA CCNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100578611 XKSODBVCJBYGMB-GOSISDBHSA-N 459.543 2.914 0 50 JFAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 226650532 XVLQOVRSYDPPQA-GJRWTSMGSA-N 473.787 2.624 0 50 JFAA O=C(NC[C@@H]1[C@H](C2CC2)CCN1C(=O)c1cccc2cc(O)ccc12)c1cnc2[nH]nnc2c1 1875361668 YFODTGKCOQIBTO-SIKLNZKXSA-N 456.506 2.882 0 50 JFAA CC(C)(C)OC(=O)NCCn1cc(C(=O)O[C@@H](C(N)=O)c2cccc(Br)c2)cn1 2325870864 SKXCLVHOBDUWSA-OAHLLOKOSA-N 467.320 2.554 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1ccc3c(c1)OCCO3)C2 12024739 PDLWBVYVSDWQRW-UHFFFAOYSA-N 450.520 2.746 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 13590204 NJVPVQWSYOLCNW-VOSMRYOYSA-N 464.543 2.816 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 14540616 URVSOZVKNUDRMM-UHFFFAOYSA-N 477.561 2.636 0 50 JFAA O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1cnn(-c3ccccc3)c1)CC2 14541273 MKCCHZOZBORTRP-UHFFFAOYSA-N 456.550 2.549 0 50 JFAA CC[C@H](C)C(=O)C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14993027 HRXPJYGMEAEZSF-SSOJOUAXSA-N 482.606 2.987 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2cccc(F)c2)sc2c1CCN(C(=O)C1(C)CC1)C2 15005091 GVIJZFXTEIHDRP-UHFFFAOYSA-N 480.583 2.880 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 16711737 UMBFZIIHIIOXSR-YWFITGJYSA-N 482.945 2.848 0 50 JFAA CCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 19830879 IHBXPRFDPGUJPB-UHFFFAOYSA-N 480.609 2.896 0 50 JFAA C[C@H](Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(-c2ccccc2F)no1 20312063 AGUAXKKKNLADKB-LBPRGKRZSA-N 477.290 2.952 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cc(C=O)ccc1OC)c(=O)n2-c1ccccc1OC 20345108 LGYHRRPUUCDZNU-UHFFFAOYSA-N 489.484 2.520 0 50 JFAA CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 74937948 WXJAWCWMJPACSL-PMACEKPBSA-N 470.522 2.825 0 50 JFAA in-vitro CC(C)Cc1ncnc(Nc2cnn(CCN3CCOCC3)c2)c1I 1458172808 XUFHCMDUTYPCKY-UHFFFAOYSA-N 456.332 2.552 0 50 JFAA O=C(NC[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCCO1)[C@@H]1Cc2cccc(F)c2O1 1875329212 KNZYSFSSMJFDCJ-VWNXMTODSA-N 481.568 2.528 0 50 JFAA COc1ccc([C@@H](NC(=O)[C@H](C)n2cc(-c3ccc(C(=O)O)cn3)nn2)c2ccccn2)cc1 1875355340 HHRHQQOEFIAMTQ-OYHNWAKOSA-N 458.478 2.909 0 50 JFAA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2 2876001 WHMVWHBVKCZUJO-UHFFFAOYSA-N 480.550 2.954 0 50 JFAA O=C(Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1)[C@@H]1CC(=O)N(c2ccccc2)C1 9226931 SUPYYWCXWHAATO-CQSZACIVSA-N 493.570 2.918 0 50 JFAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCC([C@H](C)N3CCOCC3)CC2)c1=O 14979547 JZNJHSUYOROWGM-NRFANRHFSA-N 488.673 2.853 0 50 JFAA COC(=O)c1ccc(CNC(=O)CC[C@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)cc1 15007592 FHXAGXJTNGEUKR-RUZDIDTESA-N 454.523 2.778 0 50 JFAA Cc1cc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)C3)ccc1F 20912275 OIFKQYQGXLLKAK-WOJBJXKFSA-N 478.561 2.869 0 50 JFAA CCOc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)O)c1 170612416 ALOZMPPPXPSFJF-FQEVSTJZSA-N 459.524 2.999 0 50 JFAA C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccccc1 239338934 LLBCFPXKTRDXCB-DFQSSKMNSA-N 489.528 2.611 0 50 JFAA CCOc1ccc(N[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1 241774055 RMRJEZMQZRDSHQ-JRBPQWBISA-N 467.632 2.848 0 50 JFAA CCC(CC)NC(=O)c1nnc(N2CCC[C@H](NC(=O)C(C)(C)C)C2)n1CCn1cc(Cl)cn1 1496955243 QWEILGLOFZCZHB-SFHVURJKSA-N 493.056 2.878 0 50 JFAA CC(=O)N1C[C@H](C(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)Oc2ccccc21 1875288396 ZWJMQORBUOSODG-GAJHUEQPSA-N 483.532 2.909 0 50 JFAA Cc1nc2nc[nH]n2c(=O)c1CCOC(=O)c1cccc(Nc2nccc(C(F)(F)F)n2)c1 2325878717 ZETFZTPEEMNFPA-UHFFFAOYSA-N 459.388 2.678 0 50 JFAA NC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)C1 11839905 IWUMLXFPMWBWAA-LJQANCHMSA-N 492.551 2.562 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CCc1ccccc1OC)CC2 11912781 WMYMENZBMMKLGY-UHFFFAOYSA-N 491.544 2.635 0 50 JFAA O=C(OC[C@H](O)[C@H](OC(=O)c1ccccc1)[C@H](CO)OC(=O)c1ccccc1)c1ccccc1 13602169 IAFOPYWMWUXJTB-VABKMULXSA-N 464.470 2.648 0 50 JFAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1nc3ccccc3s1)CC2 14536350 HVQWSIGFSKSSEQ-SFHVURJKSA-N 482.654 2.912 0 50 JFAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1)c1ccc(C(F)(F)F)cc1 14536542 YALGYOUBIJXLNR-FHWLQOOXSA-N 477.508 2.837 0 50 JFAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1)c1cccc2ccccc12 14733267 DYXWHCPCOJRKEP-VJBMBRPKSA-N 459.571 2.971 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2ccccc2SC)CC1=O 14742856 LQHBLUFFTPUJEA-HXUWFJFHSA-N 486.590 2.850 0 50 JFAA O=C(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)[C@H]1Cc2ccccc2O1 14992587 JKOALWVJORPCAX-RUZDIDTESA-N 473.577 2.688 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3cccs3)C2)nn1 14997343 UGWRRQNIZCTLHB-PXNSSMCTSA-N 473.986 2.954 0 50 JFAA C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)n1ccc(C(=O)Nc2ccc3c(c2)OCCO3)n1 20617020 SGPAPBHMRQWNCV-CQSZACIVSA-N 450.451 2.878 0 50 JFAA CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 253414430 XMBWUKBXLGKHAC-LMNJBCLMSA-N 462.550 2.823 0 50 JFAA biogenic COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O 409413214 FUBKIJMVWYTIJB-CWFSZBLJSA-N 496.530 2.658 0 50 JFAA COc1cc2c(cc1OC)[C@H](NC(=O)CC[C@H]1NC(=O)N(CCc3ccccc3)C1=O)CC2 886025286 HEGSVSAMJJEIML-WOJBJXKFSA-N 451.523 2.751 0 50 JFAA CSCC[C@H](C(=O)Nc1ccc(Cn2cncn2)cc1)n1c(O)nc2ccccc2c1=O 888088644 KDBSZZVJNNVFMF-LJQANCHMSA-N 450.524 2.675 0 50 JFAA O=C1CC[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)[C@H]([C@H]2CCCO2)N1 1875350559 RTAFUOWZLRLZQA-SQGPQFPESA-N 457.918 2.935 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5c(nc4O)CCNC5)no3)CC2)cc1C 2325849819 BFWNDFIMCFJTPR-UHFFFAOYSA-N 469.567 2.668 0 50 JFAA CC[C@@]1(C2CCN(C(=O)c3cc(C4CC4)n[nH]3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11784820 XPEDLVRRIHCOEY-VWLOTQADSA-N 479.537 2.769 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(c2cccc(OC)c2)C1=O 12210951 YRHNZSBOEFEEOW-NVQXNPDNSA-N 472.582 2.536 0 50 JFAA O=C(c1nn(Cc2ccccn2)c2c1CN(Cc1cc3c(cc1Cl)OCO3)CC2)N1CCOCC1 14741060 WAFMTMLZHGGSNW-UHFFFAOYSA-N 495.967 2.739 0 50 JFAA Cc1nc(C)c(CC(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CC3CC3)C2)s1 14743697 LSDVOBFCRIRJJG-UHFFFAOYSA-N 464.595 2.819 0 50 JFAA COc1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(I)c1O 16036785 GKLMZBJETRFZDQ-KGLIPLIRSA-N 452.292 2.786 0 50 JFAA biogenic COc1ccc(Cl)cc1NC(=O)N1CCN(c2cc(N3CCN(C)CC3)nc(C)n2)CC1 65365650 FQPLVHFKUSJFTI-UHFFFAOYSA-N 459.982 2.553 0 50 JFAA Cn1nnc(-c2ccc(OCC(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)cc2)n1 1775971684 KXUWQKNNYZXPFA-JOCHJYFZSA-N 482.544 2.812 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 653475 FAYGXGQBBXMQOU-CVGPFBNFSA-N 494.569 2.824 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)CCc1ccccc1)CC2 11841999 AJUXTBFDJWNLAH-UHFFFAOYSA-N 475.545 2.669 0 50 JFAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2 12191549 SHZRBJVNKXNJBO-UHFFFAOYSA-N 495.498 2.683 0 50 JFAA CCn1nc(C)c(CN2CCC3(CC2)C(=O)N(C)C(=O)N3CCc2ccc(OC)cc2)c1C 14749405 KWHUWNGLYWUEGV-UHFFFAOYSA-N 453.587 3.000 0 50 JFAA CCOC(=O)N1CCN(Cc2cccc(OC3CCN(C(=O)c4n[nH]c5c4CCC5)CC3)c2)CC1 19336608 GYJXSLXXNJADOL-UHFFFAOYSA-N 481.597 2.856 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(OC)c(C)c2C)CC3)cc1 19811748 AZYDLEOKFQVYPG-UHFFFAOYSA-N 463.582 2.943 0 50 JFAA CCOC(=O)COc1ccc(Br)cc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC 20386176 ZOMZWGMGDBNSDV-UHFFFAOYSA-N 482.327 2.972 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(Cc3cccs3)CC1)C2)c1cccnc1 23129752 RHRDOBGHFYDRMM-MRXNPFEDSA-N 481.603 2.941 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)Cc3cccc(OC)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 299768323 JTFGFPSOZWZDEE-BWKNWUBXSA-N 457.571 2.746 0 50 JFAA Cn1nc(-c2ccccc2)cc1C(=O)N1CCc2ncn3c2[C@@H]1c1cccc(c1)OCCCNC(=O)C3 1775981004 NFYAUGHANONKCK-SANMLTNESA-N 496.571 2.970 0 50 JFAA CCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC2(CC1)CN(Cc1cc(C)no1)C(=O)CCO2 1857740389 HORVKGDSXGFKKL-HSZRJFAPSA-N 466.582 2.540 0 50 JFAA CO[C@@H]1C[C@H]2CN(C(=O)NCc3nc(-c4ccc(Br)cc4)n[nH]3)Cc3cccnc3N2C1 1875351196 NUQIYFHBMSWWBC-ZWKOTPCHSA-N 498.385 2.948 0 50 JFAA COc1ccc(C(=O)NC[C@@H]2CCOc3ccccc32)cc1S(=O)(=O)NCc1cccnc1 2325724424 BTLDPERBGLDBOE-IBGZPJMESA-N 467.547 2.865 0 50 JFAA Cc1cccc(NC(=O)Nc2cccc(CNS(=O)(=O)c3cnc4nc(O)nc(O)c4c3)c2)c1 2325877979 ASLCWEKZSNGQDA-UHFFFAOYSA-N 480.506 2.867 0 50 JFAA CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 2105798 WRZCTNADBXUVGP-RSRIQPTJSA-N 479.526 2.633 0 50 JFAA biogenic CC(=O)N1CCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)CC1 11880642 JZKQBDRIQCTPFH-HHHXNRCGSA-N 459.546 2.594 0 50 JFAA CCn1cc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@@H](OCc3c(C)noc3C)C2)cn1 14746957 ISLMEGNHVUIRRL-JOCHJYFZSA-N 481.553 2.586 0 50 JFAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)[C@@H]1COc3ccccc3O1)C2 14979633 YXOSWZCZTSNOOU-VWLOTQADSA-N 493.585 2.734 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CCc1ccccc1Cl)CC2 14997314 ZNPZYQSGJMGJTI-AVRDEDQJSA-N 474.005 2.799 0 50 JFAA O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)NCc1cnn(Cc2ccccc2)c1 15002386 ISGANQHBJYNDPP-UHFFFAOYSA-N 458.522 2.852 0 50 JFAA CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(CN3CCCCC3)s1)CC2 19770581 KMUSPGCMNBAMSP-OAQYLSRUSA-N 480.704 2.630 0 50 JFAA O=C1[C@H]2C3C=CC([C@H]2C(=O)N1Cc1ccc(F)cc1)[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@@H]31 169620720 ZTCYOHJEFFIATK-FIVFQIMBSA-N 462.452 2.683 0 50 JFAA O=c1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)oc(CN2CCc3ccccc3C2)c1O 225408799 FVAHCJAUZBVLNI-NQIIRXRSSA-N 459.546 2.685 0 50 JFAA biogenic CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[C@@H]3CCCC[C@H]3C1)c(=O)n2Cc1ccccc1 249702685 ZCWIQUKNBYBGJV-PCCBWWKXSA-N 463.582 2.903 0 50 JFAA COc1ccc2nnc(CCC(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)n2n1 1775971832 OJVRTXFRMMWRII-HXUWFJFHSA-N 470.533 2.622 0 50 JFAA C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CCCCO2 1848443570 DLFZNWHVGVNRES-KYXRLANASA-N 450.616 2.604 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(-n4cc(-c5cccc(NCc6ccco6)c5)nn4)ccc3C2=O)C(=O)N1 1875355295 GLDMHZRFAPKOML-HSZRJFAPSA-N 482.500 2.900 0 50 JFAA CNC(=O)c1ccc(-c2cccc([C@H](C)N(C)C(=O)c3cc(S(N)(=O)=O)ccc3O)c2)cc1 2325899674 QSNCLIFXMDAPHJ-HNNXBMFYSA-N 467.547 2.899 0 50 JFAA CN(C[C@H]1CCCCO1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790568 WUSPOXYHVKDUGD-PXDATVDWSA-N 453.514 2.835 0 50 JFAA C/C=C(\C)C(=O)N1CCC([C@@]2(Cc3ccccc3C)NC(=O)N(CCCN(C)C)C2=O)CC1 12166418 WVULBTRNCMDCMH-NYOOMRMTSA-N 454.615 2.985 0 50 JFAA C[C@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)[C@@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O 1875321974 DGOGHDKFTUWLPE-KZULUSFZSA-N 467.913 2.666 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N[C@@H](c3ccc(F)cc3)c3ncc[nH]3)c(Br)cc21 2325825366 NMVKALJXRGCGSL-KRWDZBQOSA-N 494.346 2.570 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(Cc5ccc(F)cc5)CCOCC4)ccc3C2=O)C(=O)N1 2325897979 OLESLSVWERCLSM-OAQYLSRUSA-N 494.523 2.500 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6489463 YIXHXFRKGCISII-FJWZAKCXSA-N 494.569 2.824 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1nc3ccccc3s1)CC2 14536349 HVQWSIGFSKSSEQ-GOSISDBHSA-N 482.654 2.912 0 50 JFAA O=C1OCC2=C1[C@H](c1ccc(Cl)cc1)NC(=O)N2CC(=O)N1CCN(c2ccccc2)CC1 169757836 DAIWXFQUQRCFBM-QFIPXVFZSA-N 466.925 2.566 0 50 JFAA COC(=O)C[C@@H](c1ccccc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225414968 AVQVHWUIBNOFEC-LMNJBCLMSA-N 476.529 2.821 0 50 JFAA biogenic O=C(COC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1)NC(=O)NC1CC1 919180037 DMSNOJAYDYGUEE-UHFFFAOYSA-N 480.340 2.837 0 50 JFAA CNC(=O)CN(CC1CCN(C(=O)OC)CC1)C(=O)c1ccc(Oc2ccc(C)cc2)cn1 1875304037 XGWHUDJORKBTHI-UHFFFAOYSA-N 454.527 2.849 0 50 JFAA CC(=O)N1CCN([C@H]2CN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C[C@H]2C)CC1 1875310991 ILXKJZLNIZTVEW-NLFFAJNJSA-N 477.609 2.675 0 50 JFAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cc(CCN)cnc12 1875324303 QYXZOQOZAAIUBJ-UHFFFAOYSA-N 468.521 2.930 0 50 JFAA CC[C@](C)(O)Cc1cn(Cc2cccc(C(=O)NC[C@@H](C(=O)O)c3ccc(F)cc3)c2)nn1 1875353972 MVBOWOXFQCNWCU-QPPBQGQZSA-N 454.502 2.767 0 50 JFAA COc1ccc([C@H](CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(F)cc2)cc1 2938696 GICQAUKQSUEMNL-NRFANRHFSA-N 478.542 2.610 0 50 JFAA CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 3640230 BFKIFIZWGVJEAP-HXUWFJFHSA-N 462.524 2.850 0 50 JFAA O=C1N[C@@H]2CCCC[C@@H]2N(C(=O)NC2CCCCC2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 9668433 SDGIGRNYIWVPIX-TZRRMPRUSA-N 481.641 2.879 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCCOc4c(cccc4OC)C3)CC(=O)N(C)C2=O)c1 12025865 JSKODISWWVPVDD-RUZDIDTESA-N 452.507 2.532 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)CCC(F)(F)F)C2 12133684 SWNGHYOQBWVPJB-UHFFFAOYSA-N 468.519 2.937 0 50 JFAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN([C@@H](C)CCn1cccn1)CC2 12191676 DYUCQXPVRRHROX-SFHVURJKSA-N 470.595 2.851 0 50 JFAA COc1cccc(-c2cc3c(n(CC4CC4)c2=O)CCN(C(=O)c2ccc(=O)[nH]c2)C3)c1OC 14537729 JWHNJSPCLGPGMF-UHFFFAOYSA-N 461.518 2.829 0 50 JFAA COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCCN3CCOCC3)c2N1 19894430 IPWIZRMRZOTCKV-SJLPKXTDSA-N 453.465 2.614 0 50 JFAA CC(=O)C(CC(=O)Cn1c(=O)sc2ccccc21)(C(C)=O)C(=O)n1c(=O)sc2ccccc21 25579998 OTJZWVNEUQPJLI-UHFFFAOYSA-N 482.539 2.903 0 50 JFAA CC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OCc1nc(-c2ccc3c(c2)OCO3)no1 169755109 XKESFPJQCUABIN-UHFFFAOYSA-N 482.474 2.614 0 50 JFAA CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 252694069 HVGCUVAUEAVLRK-VJANTYMQSA-N 467.607 2.924 0 50 JFAA biogenic O=C1CCc2cc(S(=O)(=O)NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)ccc2N1 916817510 FHUVVDBKLUPJAJ-QFIPXVFZSA-N 491.525 2.632 0 50 JFAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2nnc(-c3cccnc3)o2)CCCN1 1875242268 QFYKAIJGOSXPMB-FQEVSTJZSA-N 462.554 2.524 0 50 JFAA COCCn1cc(N2C[C@@H](C(=O)Nc3cccc(-c4cc(OC)cc(OC)c4)n3)CC2=O)cn1 1875325762 BXLSJQYNDFPLKQ-KRWDZBQOSA-N 465.510 2.600 0 50 JFAA Cc1c(C(=O)N2CCC[C@@H]2CNC(=O)C(C)(C)c2ccc(Cl)nc2)cnn1CC(C)(C)O 2325826586 GHLDXTYDLYPQNB-QGZVFWFLSA-N 461.994 2.709 0 50 JFAA COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cc(OC)c(OC)c(OC)c1 2486121 RKWRJVROIXMPLP-SFHVURJKSA-N 450.513 2.552 0 50 JFAA CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n21 6173014 XJGWTARQEVJNIE-VOSMRYOYSA-N 493.585 2.991 0 50 JFAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)Cn1ccnc1)CC2 12149780 IWLYISRJHUYZGP-RPWUZVMVSA-N 459.550 2.728 0 50 JFAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCOC(C)=O 12379964 BZXKOMZIHZGFOU-QGOAFFKASA-N 461.312 2.908 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C)c1)c(=O)n2-c1ccccc1 12462827 BXVRIGRKEBWYRY-UHFFFAOYSA-N 458.474 2.590 0 50 JFAA Cc1csc(-c2cc(C(=O)N(C)C3CCN(C)CC3)cc(S(=O)(=O)N3CCOCC3)c2)c1 14536649 AVVCAUQQZHJROB-UHFFFAOYSA-N 477.652 2.911 0 50 JFAA O=C(c1ccc2c(c1)OCCO2)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccncc2)C1 14741430 JWEPAUJTQMXGBH-UHFFFAOYSA-N 473.533 2.532 0 50 JFAA O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)N1 14882962 LRWZWVWUVQGGMT-RUZDIDTESA-N 461.497 2.685 0 50 JFAA O=C(NCCCO)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 16212605 ZYHADOZPIHQLJQ-GHRIWEEISA-N 450.276 2.561 0 50 JFAA CN(CCC(=O)NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)[C@H]1CCS(=O)(=O)C1 104396221 UOKGBXOUTBANPT-VXKWHMMOSA-N 497.592 2.970 0 50 JFAA COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)C2=O)cc1 409415279 YXERZSNJKJRWMY-WWNPGLIZSA-N 470.614 2.661 0 50 JFAA COc1ccc2cc1OCCCCN(C(=O)CCn1cccn1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704321355 KGOFMWPVPNOEGI-XPWALMASSA-N 495.624 2.625 0 50 JFAA COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1 2805639 QMDDTWGQSBYSAK-UHFFFAOYSA-N 470.316 2.626 0 50 JFAA aggregator CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 3794599 WOUOLAUOZXOLJQ-MBSDFSHPSA-N 452.551 2.610 0 50 JFAA in-man Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)c1C 9191203 FHZVAUGYGZEXEW-ICSRJNTNSA-N 471.579 2.752 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCCO3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12154252 MPJJLULZSOFLCS-PKTZIBPZSA-N 454.571 2.530 0 50 JFAA COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN([C@H](C)CSC)CC3)cc1 14536898 UAXSXFCSVNVIHN-LJQANCHMSA-N 462.660 2.650 0 50 JFAA COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc3ccccc3c1)CC2 19798677 PRFSKGFDASOYIG-HXUWFJFHSA-N 489.572 2.704 0 50 JFAA COC(=O)C1=NN[C@@]23C(=O)N(Cc4ccccc4)C(=O)[C@]12C1c2ccccc2C3c2ccccc21 101272535 SJRILPVZPHDFSX-SRINVGGMSA-N 463.493 2.704 0 50 JFAA Cc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H](C5=Cc6sc(=O)[nH]c6S[C@H]54)[C@H]3C2=O)c1 238899977 HLKYYESPTLHTQY-ZOOFZWQKSA-N 467.572 2.882 0 50 JFAA CC(C)[C@@H]1[C@@H](C(=O)NCc2ccc(C(=O)NCCN(C)C)cc2)CCN1C(=O)OC(C)(C)C 1875325560 PCGWTNBTFHNYPV-LEWJYISDSA-N 460.619 2.876 0 50 JFAA O=C(N[C@@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1)[C@H](O)[C@@H](O)c1nc2ccccc2s1 2325851248 UEXVHTJPWCHPMP-OBVPDXSSSA-N 470.501 2.964 0 50 JFAA NC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 1075909 RPJKTHYEYGQNLA-CQSZACIVSA-N 466.357 2.587 0 50 JFAA O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCSCC3)cc2)cc1)N1CCSCC1 1135890 KCTUKBDEAFCUIV-UHFFFAOYSA-N 484.690 2.829 0 50 JFAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)sc(C(=O)OC)c1C 2880691 HXRLXRCIIFMOPY-UHFFFAOYSA-N 464.521 2.918 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 9327395 MKQMQJMMQYRZDO-WVWKGNOCSA-N 480.517 2.863 0 50 JFAA COCC(=O)Nc1cc(C(=O)N[C@H](C(=O)OC)c2ccccc2)c2c(c1)nc(-c1ccncc1)n2C 11784717 MYIJUEPQEUGVBB-QFIPXVFZSA-N 487.516 2.864 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc(C)n(C)n3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11979159 LBYNKWVDJWMLQP-DEOSSOPVSA-N 478.597 2.706 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N1CCC(N2CCSCC2)CC1 12247779 YYYHTCDVNNKPQK-HHHXNRCGSA-N 492.645 2.708 0 50 JFAA CC(C)N1C[C@@H](OCc2ccc(F)cc2)CN(C(=O)Cc2ccc(N3CCNC3=O)cc2)CC1=O 14532776 VWGYUGBXGKAQLW-QHCPKHFHSA-N 482.556 2.562 0 50 JFAA COc1ccccc1CNc1cc(C(=O)NCCn2ccnc2)cc(S(=O)(=O)N2CCCC2)c1 14741907 VAXVNCAPYUOFAU-UHFFFAOYSA-N 483.594 2.718 0 50 JFAA CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14753024 PZBCIZIIMINSBK-IMSXRSKXSA-N 467.589 2.898 0 50 JFAA COc1cccc(OC[C@@H](O)CN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)c1 14978557 XOJJWKYVRAKRKD-ROUUACIJSA-N 476.957 2.988 0 50 JFAA O=C(NCCO)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 15000708 WDIRPNIHKVIWMX-UHFFFAOYSA-N 475.467 2.827 0 50 JFAA CC[C@H](NC(=O)NC1CCN([C@@H]2CCCC[C@@H]2O)CC1)[C@H]1CN(Cc2ccccc2)CCO1 1478136224 OCARLQMXGOCNJB-FQUZAXHOSA-N 458.647 2.733 0 50 JFAA Cc1cnc2c(C(=O)NCc3ccc(N(C)C(=O)c4ncn5cc(C)cnc45)cc3)ncn2c1 1875268386 HVWKARLRTPZUGJ-UHFFFAOYSA-N 454.494 2.595 0 50 JFAA CCCc1ncoc1C(=O)N[C@@H](Cc1ccccc1)Cc1cn(Cc2nc(C(=O)O)co2)nn1 1875355388 ISRAKBDJHBYGDI-INIZCTEOSA-N 464.482 2.537 0 50 JFAA COc1cc(OC)cc(N2CCCN(C(=O)NC3CCN([C@H]4CCCC[C@@H]4O)CC3)CC2)c1 2325828465 HXJSQCIKLLJSRY-ZEQRLZLVSA-N 460.619 2.693 0 50 JFAA Nc1c(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)cc(Br)cc1C(=O)O 2325852496 IFTKATCWMWEQCC-UHFFFAOYSA-N 451.302 2.775 0 50 JFAA CCc1ccc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325897649 CEMZIIJISZQYEC-HXUWFJFHSA-N 491.548 2.664 0 50 JFAA CC(C)C1(c2ccccc2)CN(C(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325901423 FIHORIDHOXLFLO-OAQYLSRUSA-N 460.534 2.889 0 50 JFAA COc1cc(C[C@@H](C)N2CCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)CC2)ccc1O 11912843 SVBWMVVMZNACBU-LJQANCHMSA-N 489.576 2.647 0 50 JFAA O=C(/C=C/c1ccccc1Cl)NCCc1nnc(SC[C@H](O)CO)n1-c1ccc(F)cc1 12037991 LINWBVPIJKFQMY-YPHWWSSASA-N 476.961 2.877 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)no1 12056275 MBFKHDSORZCLSJ-VWLOTQADSA-N 450.539 2.957 0 50 JFAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc3c(c1)OCCO3)CC2 14535774 HSHOECQMTUDSDG-UHFFFAOYSA-N 473.533 2.588 0 50 JFAA Cc1cc(C)c(CNc2cc(C(=O)N3CCC[C@@H](C(N)=O)C3)cc(S(=O)(=O)N(C)C)c2)cc1C 14746917 RECNCVDARDUPLI-LJQANCHMSA-N 486.638 2.812 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(C/C(C)=C/c1ccccc1)CC2 14879361 CTXYGVBHJBDTJB-DYTRJAOYSA-N 475.593 2.835 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccccc1 15659588 CDPIXOBUCLCZLF-CURYZJDOSA-N 462.527 2.585 0 50 JFAA O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 16790581 SNGYIQCBXDLABC-ZCWPUFOUSA-N 463.353 2.523 0 50 JFAA CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1 1875255544 BJGHSJSXFZZRNP-KNQAVFIVSA-N 463.644 2.772 0 50 JFAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1Cc2ccccc2C(F)(F)C1 1875305197 MDMOQUCAKFMCOH-OAHLLOKOSA-N 455.552 2.916 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1[nH]nc3c1CCCC3)C2 14542270 BJHHDSMMTMKCSI-UHFFFAOYSA-N 487.608 2.666 0 50 JFAA C[C@@H](NC(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CC(=O)N2C 728397476 QPLAKVBBTKJBBF-MRXNPFEDSA-N 469.973 2.568 0 50 JFAA COc1ccc2cc1OCCN(S(C)(=O)=O)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857724121 MTPNAIABWSIWOK-UHFFFAOYSA-N 498.605 2.534 0 50 JFAA Cc1ccc(NC(=O)c2n[nH]c(=Nc3cnn(C)c3)n2CCn2c(O)nc3ccccc32)cc1C 2325812309 DGFBWSZEECDEER-UHFFFAOYSA-N 471.525 2.802 0 50 JFAA COC(=O)CNC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826579 GDEDIJWVIDQDSH-VWLOTQADSA-N 495.624 2.769 0 50 JFAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1 720814 FWOWDNFKAFILHI-KRWDZBQOSA-N 460.943 2.840 0 50 JFAA Cc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1 4034927 YZECMQQNYOERBZ-UHFFFAOYSA-N 474.517 2.800 0 50 JFAA aggregator CC(=O)c1ccc(N2CCN(C(=O)C[C@@]3(c4ccccc4Cl)CC(=O)N(C)C3=O)CC2)cc1 14986425 CCBRPOVIXKFRQB-RUZDIDTESA-N 467.953 2.908 0 50 JFAA C[C@@]1(C2CCN(Cc3cccc(OCCO)c3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 19226703 SFQWLDHTRSUREY-VWLOTQADSA-N 455.530 2.920 0 50 JFAA CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O 38205303 ZSWCAYGIIPVGKX-YJADQXIJSA-N 492.553 2.732 0 50 JFAA Cc1cc(C(=O)N2CCc3ncn4c3[C@H]2c2cccc(c2)OCCCNC(=O)C4)c2c(C)noc2n1 1775982276 JAVTVCBACKUXJO-HSZRJFAPSA-N 486.532 2.723 0 50 JFAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CCCNC2=O 1857690464 DOMRHPXVVWFIQU-UHFFFAOYSA-N 499.995 2.928 0 50 JFAA COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@H]1CCCN(c2ncccn2)C1 1875256450 CMZJSCDAFGYCOR-MRXNPFEDSA-N 465.476 2.826 0 50 JFAA CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1 1875305901 LYSNQHUZVZCYNG-UHFFFAOYSA-N 483.587 2.553 0 50 JFAA O=C(C[S@@](=O)CCC(F)(F)F)NC[C@H](NC(=O)[C@@H]1[C@@H]2CCC(F)(F)[C@@H]21)c1ccccc1 2325876274 PBFWIKAHRKWLFE-JKDXPDCZSA-N 466.472 2.953 0 50 JFAA Cn1c(=O)c2c(nc(SCC(=O)NC3CCCC3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O 1078973 SPZBZBHFZCPEAV-UHFFFAOYSA-N 495.527 2.652 0 50 JFAA COc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)Cc3n[nH]c(N)n3)CCCCC2)cc1 1107129 QNYAGZSIHOOOKG-UHFFFAOYSA-N 452.515 2.901 0 50 JFAA C[C@H](NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F)c1ccccc1 1425623 LJPRVRXAQCYSPY-HNNXBMFYSA-N 481.553 2.591 0 50 JFAA NC(=O)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2236031 DYXBBPGSCVZKMR-UHFFFAOYSA-N 451.289 2.627 0 50 JFAA COCC(=O)Nc1cc(C(=O)N[C@@H](CCSC)C(=O)OC)cc2ncn(CCc3ccccc3)c12 11912713 PSMPRARAQFQMLG-IBGZPJMESA-N 498.605 2.888 0 50 JFAA CCOc1ccccc1CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 12455133 YRFTZLPCTRZBQF-REWPJTCUSA-N 493.564 2.604 0 50 JFAA Cc1ccc(-c2cc(C(=O)N(C)Cc3nccn3C)cc(S(=O)(=O)N3CCOCC3)c2)s1 14733310 POZJJIWAABKFFQ-UHFFFAOYSA-N 474.608 2.750 0 50 JFAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2cnccn2)CC1=O 14742425 UTQLDFPNZSUTGV-QGZVFWFLSA-N 452.433 2.653 0 50 JFAA Cc1ccn(CCC(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)n1 14751034 GWTBDGKLURRNJU-UHFFFAOYSA-N 489.605 2.798 0 50 JFAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)c1ccc(-c3ccccc3)cc1)CC2 14972143 VVECBRFCBBSBIH-JOCHJYFZSA-N 450.535 2.996 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(C/C=C/c2ccccc2OC)CC3)cc1 15071206 XZDORPQJQLQXKQ-FNORWQNLSA-N 461.566 2.839 0 50 JFAA COc1cccc(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 239038704 DRWCAAVPLFQKNF-YSWUJHBYSA-N 472.497 2.965 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2cccnc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585055 DPYLONJRQLXYRF-QGZVFWFLSA-N 454.479 2.913 0 50 JFAA biogenic CCCCn1c(=O)nc(O)c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C(C)C)ccc3C)cnc21 2325712816 GMJWZRAHHGYVCF-UHFFFAOYSA-N 487.582 2.887 0 50 JFAA O=C1CC[C@H](NC(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)[C@H]([C@H]2CCCO2)N1 2325878080 DGHOWDCUQNMLGT-TUNNFDKTSA-N 451.527 2.956 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1 627823 GXGSGJCJKMEHBV-ZRELAVNMSA-N 478.526 2.536 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1199554 BGRKDPBZZXOEDY-LJJBLSSYSA-N 491.569 2.765 0 50 JFAA Cn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3s2)n(C)c1=O 1245586 ZFSUVSHTEIIOHK-UHFFFAOYSA-N 452.359 2.598 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3ccnn3C)C2)c1 14540087 KFFIGDLUJHFLTF-HSZRJFAPSA-N 462.550 2.541 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@H]2CC=CCC2)C1 14541002 LTRFKBLMJJGEQT-XZOQPEGZSA-N 455.599 2.510 0 50 JFAA Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1 20069420 SYHDAUHOTVVALH-UHFFFAOYSA-N 494.665 2.821 0 50 JFAA COc1cc(CN2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 20600831 BHTPFEFIESYTHO-INIZCTEOSA-N 495.532 2.737 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239135336 LCBTYESDOSLVJA-WBNGOHOVSA-N 459.498 2.840 0 50 JFAA COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2[C@@H]3[C@@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(OC)c4)C(=O)[C@H]32)c1 239309931 HYMMFONVODQVGL-SZMXVKILSA-N 484.508 2.677 0 50 JFAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)CC[C@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)C1 299784296 LSAJKQCVKAAASP-FNZWTVRRSA-N 473.614 2.782 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2nc(C(C)C)no2)c2c(O)n3ccccc3nc2=O)cc1 1848443363 KRPNXDCFEHFORK-KRWDZBQOSA-N 463.494 2.754 0 50 JFAA Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC[C@H]3Cc3nn[nH]n3)cc2)ccc1F 1875336368 YFHYKZFXPDHFFT-KRWDZBQOSA-N 458.519 2.685 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NC[C@H]1CCCO1 1058442 VBPWNYWWXBMHDD-MRXNPFEDSA-N 450.944 2.765 0 50 JFAA COc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nnc2c3ccccc3c(C)nn12 1427756 YLADTGSXQPAJBW-OAHLLOKOSA-N 453.524 2.719 0 50 JFAA COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)O 2813851 DDTNAMOAFRUEJE-DZZSIBQASA-N 473.869 2.732 0 50 JFAA CCCc1cc(C(=O)N2CCc3c(C(=O)OC)c(OCCCc4ccncc4)cc(=O)n3CC2)no1 11787488 GDCIRWRWABPKNW-UHFFFAOYSA-N 494.548 2.681 0 50 JFAA CCCN(C[C@H]1CCCO1)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 12149473 PJDXLFDSPMSXRB-RBUKOAKNSA-N 474.627 2.976 0 50 JFAA O=c1c(CNCCn2cncn2)cc2ccc(Cl)cc2n1CCS(=O)(=O)c1ccccc1 19730691 PBHCFJXCRNHMTH-UHFFFAOYSA-N 471.970 2.510 0 50 JFAA COCc1ccc(CN2CCc3c(C(=O)OC)c(OCCCc4cccnc4)cc(=O)n3CC2)o1 299758094 BHSHTHHSWIPFLQ-UHFFFAOYSA-N 481.549 2.839 0 50 JFAA COC(=O)c1ccsc1N1CC[C@H](NC(=O)CN(CC(F)(F)F)C(=O)OC(C)(C)C)C1=O 1875310379 OCYJMCSVYUZCPE-LBPRGKRZSA-N 479.477 2.556 0 50 JFAA C[C@H](C(=O)NC[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)n1cnc2ccccc21 1875329396 UHFXOTJLLVGUEX-NFBKMPQASA-N 475.593 2.606 0 50 JFAA Cc1cc2cc(S(=O)(=O)N3CCC[C@]4(CCNC4=O)C3)ccc2nc1N1CCS[C@@H](C)C1 1875343152 RXCHLHWBKKUMJH-SBUREZEXSA-N 474.652 2.776 0 50 JFAA Cc1nc2nc(=N)[nH]n2c(C)c1CCC(=O)NCCCCc1nc(-c2ccccn2)cs1 1875353507 VOVKSRZLKBISCK-UHFFFAOYSA-N 450.572 2.744 0 50 JFAA O=C(NS(=O)(=O)c1c(Br)cc2ccccc2c1F)c1cc([C@H]2CCNC2)[nH]n1 2325861678 XLFVQASRMWPBHD-NSHDSACASA-N 467.320 2.660 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4Cc5ccccc5[C@H](C(F)(F)F)C4)ccc3C2=O)C(=O)N1 2325895821 KSVKCVQQLJRMEQ-MOPGFXCFSA-N 471.435 2.750 0 50 JFAA Cn1c(=O)n(Cc2cccc(I)c2)c(=O)c2c1ncn2Cc1ccccc1 718594 YVOSBNZOFJKKJE-UHFFFAOYSA-N 472.286 2.598 0 50 JFAA biogenic COc1ccccc1N[C@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl 955989 UFPJUAIHYJXJKE-QGZVFWFLSA-N 492.768 2.764 0 50 JFAA Cc1ccc(-n2ncc3c(=O)nc(SCC(=O)N4CCN(c5ccccc5)CC4)[nH]c32)cc1 6492540 VLJTYWWJXKBVDB-UHFFFAOYSA-N 460.563 2.858 0 50 JFAA aggregator O=C1COc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(Cl)cc2N1 8588763 WQBHGDRHNRRHGR-UHFFFAOYSA-N 498.388 2.837 0 50 JFAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)Cc2cc(OC)ccc2OC)C3)n(C)n1 11783136 SGPKTPLBLHCVAG-UHFFFAOYSA-N 491.592 2.761 0 50 JFAA CC[C@@]1(C2CCN(C(=O)c3cccc(C)n3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11996150 VTRHPOHTRMULOZ-QHCPKHFHSA-N 455.584 2.950 0 50 JFAA CN1C(=O)C[C@](CC(=O)N2CCN(C3CCCC3)C(=O)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12034471 ALCJSWDORHBWNC-NDEPHWFRSA-N 473.573 2.984 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc3ncccc13)CC2 12036207 IUFSGZUQYHNMBK-HXUWFJFHSA-N 490.604 2.962 0 50 JFAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(c3ccccc3)C(=O)C2)CC(=O)N(Cc2ccncc2)C1=O 12207052 FMVZODPHMHVJGP-GDLZYMKVSA-N 496.567 2.852 0 50 JFAA CN1CCC(N(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1 12386564 MHDUBFOVTVZJOY-XMMPIXPASA-N 450.583 2.722 0 50 JFAA CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n21 13582558 QOJAQWGPWSNORD-FJWZAKCXSA-N 492.553 2.926 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)COc2ccccc2Cl)CC3)CC1 14881687 OPSMOMACSMDUGE-QGZVFWFLSA-N 463.962 2.648 0 50 JFAA COc1cccc(C[C@]2(CCC(=O)N3CCN(c4ncc5ccccc5n4)CC3)CCC(=O)N2)c1 14994264 BZWKVBQCWUHDOL-HHHXNRCGSA-N 473.577 2.959 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccccc1OC 15659563 SIEOPICTEBBJFD-FGGAIWKESA-N 492.553 2.594 0 50 JFAA COc1ccccc1N1CCN(C(=O)CCCC(=O)N2CCN(c3ccccc3OC)CC2)CC1 16226108 GVRKCYCJNLGSRN-UHFFFAOYSA-N 480.609 2.872 0 50 JFAA CN1CCC[C@H](CN(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 39421349 LTBFSCNNJAEJFM-RXFWQSSRSA-N 466.557 2.608 0 50 JFAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccco2)c2ccc(OC)c(O)c2)c1O 253496617 XWZKFYLKGMKGIU-HNNXBMFYSA-N 456.451 2.815 0 50 JFAA C[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4cccc([C@]5(C)NC(=O)NC5=O)c4)nc(O)c23)C1 1318181666 WYWNDCQGUYXQNW-SHZVTRLKSA-N 493.589 2.825 0 50 JFAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@H]1CC(=O)N(Cc2ccco2)C1 1875288259 UMNOXADKHDKAHY-SJORKVTESA-N 471.521 2.736 0 50 JFAA CCO[C@H](C(=O)N1C[C@H](F)[C@H](NC(=O)c2c(C)ccc(F)c2Br)C1)[C@@H]1CCOC1 2325827325 BWKMKSHKKFTGJM-PXMRGAAZSA-N 475.330 2.617 0 50 JFAA O=C(O)c1cn(CCCCNS(=O)(=O)c2ccc3cc(Br)ccc3c2)nn1 2325871045 ZQXQNJZYZGRONF-UHFFFAOYSA-N 453.318 2.651 0 50 JFAA COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC 2002237 TWHZNAUBXFZMCA-UHFFFAOYSA-N 450.561 2.967 0 50 JFAA biogenic,investigational CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1 6126283 DXFPVSBBMMEPFB-UHFFFAOYSA-N 456.612 2.616 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8425923 NEKSUVYEMXGHQO-FGGAIWKESA-N 492.553 2.594 0 50 JFAA Cc1cc(C)n(CCC(=O)N2CCC([C@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)n1 14882946 JMPCWLDAKIYORJ-VWLOTQADSA-N 451.571 2.730 0 50 JFAA COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)cc1Cl 19943496 OPRXGPMBHQXMOR-UHFFFAOYSA-N 454.932 2.592 0 50 JFAA COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C 36382580 XIVUGRBSBIXXJE-UHFFFAOYSA-N 485.677 2.617 0 50 JFAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](N(Cc2cccc(C(N)=O)c2)Cc2nc(=N)cc[nH]2)CC1 170620413 KMPSTQODUVUFKA-LJQANCHMSA-N 454.575 2.780 0 50 JFAA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 253413160 TZKUNWORDUJJNT-FIAZIHOUSA-N 480.524 2.609 0 50 JFAA biogenic Cc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(CCN(C)C)C3=O)CC2)c1C 299765325 FUGLYWWZUBHIQI-MUUNZHRXSA-N 494.611 2.740 0 50 JFAA Cn1cccc1-c1nnc2ccc(C(=O)N3CCCCNC(=O)C[C@H]4CCCCN4CCC3)cn12 2100532855 FJXJAQUOKMTNMI-OAQYLSRUSA-N 477.613 2.722 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c(OC)c1 1119010 SZLSWUQIHSUTDC-UHFFFAOYSA-N 487.534 2.632 0 50 JFAA COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC 6558651 ANODJSBBJYGIOF-UHFFFAOYSA-N 458.511 2.819 0 50 JFAA biogenic,in-vitro COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)c1cc(CC(C)C)n[nH]1)C2 11784674 XBEOGVHQECTXAE-UHFFFAOYSA-N 494.639 2.829 0 50 JFAA O=C1N[C@](c2cccnc2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C(=O)N1C[C@H]1CCCO1 11982239 DIVKCHGTYRWCQA-LXFBAYGMSA-N 488.588 2.978 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 12036634 XBAGXLRGZFFZKV-HHHXNRCGSA-N 495.576 2.816 0 50 JFAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1cccc(N3CCCC3=O)c1)CC2 14535520 TWVAPNFGDSIFBS-UHFFFAOYSA-N 473.533 2.828 0 50 JFAA C[C@H](NC(=O)c1nn(CCO)c2c1CN(Cc1ccc3c(c1)OCCO3)CC2)c1ccccc1 14740975 NXJDUKSVJBLYNQ-SFHVURJKSA-N 462.550 2.696 0 50 JFAA COc1ncccc1C(=O)N1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 14753002 IZRUOAIGEZYTPE-UHFFFAOYSA-N 488.573 2.920 0 50 JFAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)N1 14880845 PUKDNVQXGKXHRV-SANMLTNESA-N 459.502 2.856 0 50 JFAA CSCC[C@@H](NC(=O)CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)c1nnc2ccccn12 223236260 XLMFAHPLEQEDBJ-QZTJIDSGSA-N 466.567 2.541 0 50 JFAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2CCCN21 247860103 ZSSMDIFBPOICDY-ZCGKIOINSA-N 479.920 2.851 0 50 JFAA Cn1nc(C(=O)NC2CCN(Cc3nnn4c3CO[C@@H](c3cccc(F)c3)C4)CC2)c2ccccc21 263616518 JDXQWRYLWWZAGN-XMMPIXPASA-N 489.555 2.970 0 50 JFAA CC[C@H]1CN(CC(=O)N2CCN(c3ncnc4ccccc34)CC2)Cc2cc(OC)ccc2O1 299767838 WADLSHMLENJSBO-FQEVSTJZSA-N 461.566 2.960 0 50 JFAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(C)=O)CCNC(=O)CC2 1857724894 REDDQOCSCCSPDI-QFIPXVFZSA-N 495.576 2.612 0 50 JFAA CS(=O)(=O)N1C[C@H](C(=O)N2CCC([C@H]3C(=O)Nc4cc(Cl)ccc43)CC2)Oc2ccccc21 1875253652 XKDURWJUPDNWEW-NHCUHLMSSA-N 489.981 2.842 0 50 JFAA COC(=O)CN1CCCC[C@H](NC(=O)CCC(C)(c2ccc(O)cc2)c2ccc(O)cc2)C1=O 1875383406 SGEGVUWGLOOGEN-QFIPXVFZSA-N 468.550 2.854 0 50 JFAA CC(C)c1ccc(C(=O)NC[C@@H]2c3ccccc3CCN2C(=O)Cn2ccc(O)nc2=O)s1 2325826349 ZKEWGXVGUSXDHO-GOSISDBHSA-N 466.563 2.690 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 726974 RTXRNACIPVJBDX-FNGUVFISSA-N 450.516 2.513 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)CC1 880267 GSAHKBWCUJGDNP-UHFFFAOYSA-N 482.400 2.573 0 50 JFAA Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8588318 YJNUNMRCXACDTL-UHFFFAOYSA-N 451.854 2.971 0 50 JFAA CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(I)cc2)n1 8867377 NSBKQTYDLVHTJH-UHFFFAOYSA-N 451.673 2.781 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C/C=C/c1ccc(O)c(OC)c1)CC2 12457119 OTTWTKFYVSAYIU-RRFGBZISSA-N 498.576 2.869 0 50 JFAA CCC[C@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 15070428 HARLKNTYBQBABB-HFZDXXHNSA-N 468.598 2.683 0 50 JFAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(Cc1cccn1-c1ncccn1)CC2 19743792 XVSCJTFRMYFIJY-UHFFFAOYSA-N 491.573 2.914 0 50 JFAA O=C1N[C@H](CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21 20149518 OVIIYDMTQOUANJ-DHIUTWEWSA-N 492.645 2.896 0 50 JFAA CCOC(=O)[C@H](Cc1ccc(CS(=O)(=O)OCC(Cl)(Cl)Cl)cc1)NC(C)=O 142324467 WYKJUFVHEJOIFY-AWEZNQCLSA-N 460.763 2.514 0 50 JFAA CCOc1ccccc1N1CCN(C(=O)C[C@@]2(c3ccc(OC)cc3)CC(=O)N(C3CC3)C2=O)CC1 299769572 QNJZBWZZOVZNHZ-NDEPHWFRSA-N 491.588 2.992 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3c(N4CCCC4)nc(Cl)nc31)CC2 824616749 YUKQLOYBYGSTGN-UHFFFAOYSA-N 456.934 2.682 0 50 JFAA biogenic CO[C@@H](C)Cn1c(CNC(=O)c2cccs2)nnc1N1CC[C@@H](CN(C)C(=O)OC(C)(C)C)C1 1697124749 NGYVAUQNHQIHEC-IRXDYDNUSA-N 492.646 2.998 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCCc3ccncc3)cc(c1)-n1ccnc1-2 1857725820 OHCKORMFYBWPAU-UHFFFAOYSA-N 483.528 2.924 0 50 JFAA O=S(=O)(c1ccc(=NCc2cn3ccccc3n2)[nH]c1)N1CCc2ccnc(Cl)c2C1 1875342669 BWSJFMKDTRFZCC-UHFFFAOYSA-N 454.943 2.559 0 50 JFAA CC(C)CCC(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356138881 RSDCVISOIZJLFW-DVBNTOJCSA-N 466.626 2.888 0 50 JFAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 1145494 VEAMDMOPDCRDNR-UHFFFAOYSA-N 487.534 2.632 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 1174906 HYQIWZFTJLMBOJ-ZRELAVNMSA-N 482.533 2.955 0 50 JFAA COc1cc(C[C@]2(CCC(=O)N3CCN(c4cccc(C)n4)CC3)CCC(=O)N2)ccc1F 12035424 YXZSGAQHIXMWEY-RUZDIDTESA-N 454.546 2.858 0 50 JFAA CCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(CC)C2=O)C1 12056020 MSJILSSRBPOGOE-OYHNWAKOSA-N 468.472 2.914 0 50 JFAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ncccn2)CC1 14992023 AYSGHUAKZVMURV-HXUWFJFHSA-N 460.575 2.663 0 50 JFAA COC(=O)c1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2C)n1C 16361538 DKHFJMZJELMSEZ-UHFFFAOYSA-N 467.551 2.613 0 50 JFAA CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 239433456 XSHSLEAKGXFOLI-XHPANXIASA-N 724.900 2.999 0 50 JFAA COC(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccc(OC(=O)CCc4ccc(OC)cc4)cc3)C[C@@]23C=C[C@H]1O3 261490719 VTORJOCAFCFCSY-GZJGYMOFSA-N 477.513 2.688 0 50 JFAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2cc(Br)ccc21 886025716 XEWIDMYAJZWPEP-QGZVFWFLSA-N 455.312 2.661 0 50 JFAA C[C@H]1CCc2c(sc3nc(CCC(=O)NCc4cccc([C@@]5(C)NC(=O)NC5=O)c4)nc(O)c23)C1 1318181668 WYWNDCQGUYXQNW-ZJWNCGCPSA-N 493.589 2.825 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 8439092 LZYFSDVTGXBMRD-VOSMRYOYSA-N 463.559 2.981 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCCc2nc3ccccc3[nH]2)c1=O 11964863 HBGRFIDYFWBTAE-UHFFFAOYSA-N 457.534 2.690 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2ccc(C)s2)CC3)c1 12027554 DHJQYBCHWBGJAM-UHFFFAOYSA-N 481.574 2.864 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2 14878820 SRYAZRULDCLGAZ-UHFFFAOYSA-N 452.529 2.657 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2nnc3ccccn23)c2c(O)cc(C)oc2=O)c(OC)c1OC 263587603 IWGSOIVQUDGFLF-MRXNPFEDSA-N 494.504 2.561 0 50 JFAA Cc1cc2cc(S(=O)(=O)N3CCC[C@@]4(CCNC4=O)C3)ccc2nc1N1CCS[C@@H](C)C1 1875343147 RXCHLHWBKKUMJH-GAJHUEQPSA-N 474.652 2.776 0 50 JFAA O=C(NCc1noc(-c2cccc(Br)c2)n1)C1=NN(c2ccccc2)[C@@H](C(=O)O)C1 1875378806 FBBSKRBGFSBZDJ-MRXNPFEDSA-N 470.283 2.835 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 716390 VECZHXMQKNFYAF-ZRELAVNMSA-N 480.542 2.521 0 50 JFAA O=C(Cc1c(F)cccc1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12155327 XXSGHDUMSLBHPY-AFMDSPMNSA-N 498.530 2.767 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCC[C@@H]2O)c2ccc(C)cc2)cc1OC 13615218 PCBUSBAIAOAHIF-UXHICEINSA-N 462.568 2.627 0 50 JFAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@H]12 14741251 BJWCDYXKXSYEHQ-LOSJGSFVSA-N 469.541 2.722 0 50 JFAA CCn1cc(C(=O)N2CCc3c(c(C(=O)N4CCCCC4)nn3CCCc3cccnc3)C2)cn1 14743533 LWPCBDRRZRABHQ-UHFFFAOYSA-N 475.597 2.952 0 50 JFAA O=C(CNC(=O)Cc1ccccc1)NCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 16447434 LPQKZVPANXYUKT-UHFFFAOYSA-N 453.502 2.710 0 50 JFAA CCSc1ncc2c(=O)n(CC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)cnc2n1 20190992 NGANOFJCBWLUPB-UHFFFAOYSA-N 459.553 2.664 0 50 JFAA O=C(NCc1ccccn1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169759008 NXIDCEOZQOLXQI-JOCHJYFZSA-N 463.513 2.857 0 50 JFAA CCc1c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc(C(=O)Cc2ccc3c(c2)OCO3)c1O 238937393 VBEJBERDNOPXME-UADDYFSRSA-N 630.599 2.571 0 50 JFAA COC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc(OC(=O)CCc4ccc(OC)cc4)cc3)C[C@@]23C=C[C@H]1O3 261490718 VTORJOCAFCFCSY-CVXNKXFZSA-N 477.513 2.688 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2cccc3ncccc23)(c2ccccc2OC)C1=O 299763198 YZOCRJMKULBXNE-HHHXNRCGSA-N 475.545 2.935 0 50 JFAA O=C(c1ccc2c(c1)ncn2Cc1ccccc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 1875257688 HVCRXIADONNCPF-UHFFFAOYSA-N 485.569 2.992 0 50 JFAA Cc1c(C(=O)NCc2ccc(CN(C)C(=O)C[C@]3(O)CCCN(C)C3)cc2)noc1C1CC1 1875359603 KPYZWHNBEQKQLX-RUZDIDTESA-N 454.571 2.596 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(c5ccc(F)cc5F)CCOCC4)ccc3C2=O)C(=O)N1 2325901457 HBWSZRJPKVMNRO-HXUWFJFHSA-N 498.486 2.553 0 50 JFAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2063871 QNLGMZWQZMCBNK-RKKARLDVSA-N 487.581 2.925 0 50 JFAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 8455043 DUTBWLWDIFARRV-ZNQKWNQWSA-N 475.599 2.977 0 50 JFAA COC(=O)c1cccc(C(=O)N2CCC([C@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1 12054220 RUNHKOUEOHZOHQ-QHCPKHFHSA-N 455.536 2.898 0 50 JFAA CC1(C)C(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)C1(C)C 14540888 JUHHKTJRUXCGEZ-UHFFFAOYSA-N 491.636 2.655 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1ccc(F)cc1)C2 14976304 COQZTAKZQMBJNT-UHFFFAOYSA-N 468.572 2.832 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 15070426 HARLKNTYBQBABB-LVXARBLLSA-N 468.598 2.683 0 50 JFAA CN(C)CCNC(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1cccc(C(F)(F)F)c1 55269521 MLJSOFNXFMGCFT-MSOLQXFVSA-N 455.550 2.852 0 50 JFAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1cccc(OCCN3CCOCC3)c1)C=C2 409415227 XLFBTYPUYAJFDO-UHFFFAOYSA-N 495.576 2.799 0 50 JFAA biogenic C[C@@]1(c2cccc(CNC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 1322279360 MBVVOOWWKVSEMA-AMGIVPHBSA-N 484.512 2.613 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(NC(C)=O)cc1)CC2 14532355 DSIPKBQHTFJFQA-UHFFFAOYSA-N 493.608 2.918 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)n(C)n1 14745917 LQPXNSKKTOMTFO-GOSISDBHSA-N 468.476 2.905 0 50 JFAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1cc(CC(C)C)nn1C)CC2 14748489 AUMYXEXANRXHLP-UHFFFAOYSA-N 450.543 2.634 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O 14996689 WJFJCRTZXBTUJJ-QHCPKHFHSA-N 472.589 2.845 0 50 JFAA COc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)c(OC)c1OC 16489295 KVZDHOFLKMZXQV-UHFFFAOYSA-N 458.511 2.819 0 50 JFAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 137483859 NLCOBXVNIUNOCV-FDYHWXHSSA-N 450.494 2.665 0 50 JFAA Cc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6C=C45)[C@@H]3C2=O)c1 238899976 HLKYYESPTLHTQY-QZHHHEOWSA-N 467.572 2.882 0 50 JFAA O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)N1CCN(C(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)CC1 239121235 JNWWRXMTGBUCGZ-AMVBTOLBSA-N 616.674 2.908 0 50 JFAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 252517668 OJHUXZMWWNUPKG-LWSSLDFYSA-N 480.480 2.933 0 50 JFAA CCOC(=O)c1ccc(N2C[C@H](C(=O)N(CCOC)C[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1 263586432 ULLLDNGZZNDCTG-WMTXJRDZSA-N 485.625 2.956 0 50 JFAA biogenic O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@@H]4C(F)(F)F)ccc3C2=O)C(=O)N1 2325896141 RUMXOMJNXGVUHF-UYAOXDASSA-N 471.435 2.750 0 50 JFAA CCn1nc(C)cc1C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccc3c(c2)OCO3)C1 11995591 NZKCZDZOZSTHGH-UHFFFAOYSA-N 461.522 2.772 0 50 JFAA COc1cc(/C=C/CN2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)ccc1O 11996406 YQMMPASUMCCKBJ-ONEGZZNKSA-N 451.567 2.973 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CCN(Cc2nccs2)C3)c1 14542190 CPZLLBNAJDNVDU-SFHVURJKSA-N 467.595 2.552 0 50 JFAA CC1=NN(C(=O)c2ccc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)cc2)[C@@](O)(C(F)(F)F)C1 17143420 LJGATORIOZPWNF-IYBDPMFKSA-N 466.338 2.632 0 50 JFAA COc1ccc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)c2ccccc12 20913698 UMQXLWGOASPFKX-UHFFFAOYSA-N 456.550 2.866 0 50 JFAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)C3CC3)CC(=O)N1CC2 1704335587 CNOXRDMGVWZWPI-SANMLTNESA-N 480.561 2.826 0 50 JFAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1Cc1ccc(-n2ccnc2)cc1 1857740654 SHRODVFZPCPVQX-BJKOFHAPSA-N 473.577 2.842 0 50 JFAA COc1nc(N2CCN(C(=O)CCC[C@H](O)c3ccc(F)cc3)CC2)ncc1Br 1875334516 RPOVOCRWMJLTBR-KRWDZBQOSA-N 467.339 2.939 0 50 JFAA O=C(NC[C@H]1CN(C(=O)c2cnnc(O)c2)Cc2ccccc21)[C@H]1CCCN1c1ccccc1 1875359900 SOQSYRMWCQITKX-NZQKXSOJSA-N 457.534 2.707 0 50 JFAA CC(C)CN1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](C)C(=O)N1C2 2100533297 JEKAJLNHBWMMLM-DLCDSXJVSA-N 482.669 2.598 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1 694021 AFTJTDQYCCAJIH-JUTHHCEFSA-N 492.553 2.844 0 50 JFAA COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 784002 LAPXHZKZQZQERG-UHFFFAOYSA-N 456.495 2.990 0 50 JFAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)CCc1ccc3c(c1)OCO3)CC2 14530412 CTJDHYLRCLTWOD-UHFFFAOYSA-N 470.570 2.552 0 50 JFAA COc1ccc(OC)c(CNC(=O)COc2ccc(N3CCN(C4CCCCC4)CC3)nn2)c1 14989248 NXFAARITZOXLQC-UHFFFAOYSA-N 469.586 2.644 0 50 JFAA Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1 96399391 ZXWHESBABUHJBE-UHFFFAOYSA-N 465.554 2.651 0 50 JFAA CN(C)N1C2=C(C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CC2 229874091 NFCKRYWZLMFVMG-MBWHEUGSSA-N 470.529 2.581 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCCC[C@@H]3c3nccs3)CC(=O)N(CCN(C)C)C2=O)c1 299779674 QEJZJCYQDZOPRJ-NLFFAJNJSA-N 484.622 2.854 0 50 JFAA O=C(NCc1ccc(NC(=O)c2ccccc2O)cc1)c1cccc(N2CCCNS2(=O)=O)c1 1875351401 VCEGYCIMJIIXIA-UHFFFAOYSA-N 480.546 2.619 0 50 JFAA Cc1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)n(-c2ccccc2)n1C 2852621 QMAFOGBPJXBZFA-UHFFFAOYSA-N 495.590 2.884 0 50 JFAA O=C1CC[C@@H](C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)N1 11871972 KKBHQSPUBDORHB-DEOSSOPVSA-N 463.578 2.867 0 50 JFAA Cc1n[nH]c(C)c1CCC(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc3c(c1)OCCO3)C2 12248040 VCCULEVPIZSMRO-UHFFFAOYSA-N 489.576 2.949 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2-c1ccccc1 12445457 GNSQZABIJGQPOS-UHFFFAOYSA-N 492.919 2.612 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 20220773 CTHMUPDYTHQZGO-UHFFFAOYSA-N 471.535 2.503 0 50 JFAA CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)c2)CC1 67621941 DNDJNJLLPKUUCE-UHFFFAOYSA-N 470.595 2.501 0 50 JFAA COc1cc(OC)c(NC(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1Cl 72434104 GXDOLJLTHYPNOJ-UHFFFAOYSA-N 457.922 2.995 0 50 JFAA CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@@H](O)C[C@H]3C(N)=O)c2c1C 241160573 JYIQFYQGAVBOOH-ZFWWWQNUSA-N 472.592 2.894 0 50 JFAA Cc1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cn1 299781084 UGIZSVFFOGLUPM-HHHXNRCGSA-N 477.609 2.727 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@H]1NC(=O)N(Cc2ccco2)C1=O 409414841 POOYLMAHGXGXHC-NNWRFLSQSA-N 474.602 2.610 0 50 JFAA CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(=O)OC)c(OC)c1 1772492611 QQGXMKMFMQBYCS-UGKGYDQZSA-N 454.431 2.809 0 50 JFAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)C(C)C)CCCC1=O 2356138351 JXGFSOQOLNHUGR-NDEPHWFRSA-N 498.668 2.604 0 50 JFAA Cc1cc(Cl)c(S(=O)(=O)NCc2ccccc2)cc1OCC(=O)Nc1nncs1 1075019 RZXZDBCDNKVKGV-UHFFFAOYSA-N 452.945 2.996 0 50 JFAA COCC1CCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)CC1 12150501 DXEWKUDJLGJLKL-VWLOTQADSA-N 453.514 2.693 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCCO3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12154258 MPJJLULZSOFLCS-DHIUTWEWSA-N 454.571 2.530 0 50 JFAA CCC(CC)CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCCc1c[nH]c2ccccc12 12183672 VESSYMSCKQBWCL-XXBNENTESA-N 466.586 2.957 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)c1cc(C3CC3)n[nH]1)C2 12241836 BRMOSANSUBKVAP-UHFFFAOYSA-N 478.596 2.508 0 50 JFAA CCOC(=O)Cc1ccc(-n2c(-c3ccc(C)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 12413486 VNCXOXAWDALVBN-UHFFFAOYSA-N 471.517 2.757 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)[C@@H](C)c2nccs2)(c2ccccc2OC)C1=O 14993511 VNSVGZBYIZLZGZ-QMHKHESXSA-N 459.568 2.795 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)C(C)C)C2 14996710 GHPPOPMWCBRCLA-UHFFFAOYSA-N 454.545 2.693 0 50 JFAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 16700492 KUAJAWCCZRTGBN-YJADQXIJSA-N 494.569 2.824 0 50 JFAA C[C@H](Sc1nc(CC(=O)N[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cs1)C(N)=O 2325852441 GADHRBGWVYJECX-JQWIXIFHSA-N 472.514 2.592 0 50 JFAA Cc1cc(Cl)c(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1OCC(=O)NC1CCCCC1 2850642 IEKWOFSPMVYXDG-LJQANCHMSA-N 460.980 2.864 0 50 JFAA CCS(=O)(=O)Nc1cc(C(=O)N(C)Cc2nonc2C)c2c(c1)nc(-c1ccccc1)n2C 12241358 VFDCVXSYBAKSCG-UHFFFAOYSA-N 468.539 2.966 0 50 JFAA CC(C)CN1C[C@@H](OCc2ccccn2)CN(Cc2ccc(Sc3nncn3C)o2)CC1=O 14740421 MXVMZCIJDNJUQB-FQEVSTJZSA-N 470.599 2.840 0 50 JFAA Cc1cc(C)c(C(=O)N2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CCN(C)C)C3=O)CC2)[nH]1 14956950 VLHBCOIJKHRJBT-AREMUKBSSA-N 483.588 2.718 0 50 JFAA CN(C)CCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)C(C)(C)C)CC2)C1=O 14965350 FZXOAPTYFTZFFH-VWLOTQADSA-N 460.594 2.895 0 50 JFAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)Cc1c(C)noc1C)CC2 14972073 OQZAAPIVXIDPKX-UHFFFAOYSA-N 485.562 2.550 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(Cc3ccccn3)CC1)C2)c1cccs1 14981880 SLUMWUDCMPMSCE-OAHLLOKOSA-N 481.603 2.941 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(Cc1cccc(F)c1F)CC2 19791431 VGMUUIHFRKKVQS-UHFFFAOYSA-N 455.461 2.945 0 50 JFAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CC(c2c(F)cccc2Cl)=NO1 20605887 PUKDYPUERPBGAU-GOSISDBHSA-N 467.906 2.632 0 50 JFAA CCCN1CCC(N2C[C@H](NCc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NCCOC)CC1 23363108 HZDOGFXSUWVHDG-IRLDBZIGSA-N 470.580 2.875 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1F 36227426 XXTXXGZRMQMADG-UHFFFAOYSA-N 474.327 2.672 0 50 JFAA CC(C)NC(=O)c1cn(CCN2CCN(C(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)nn1 64166345 NKGFWRNMWYVKOR-UHFFFAOYSA-N 464.545 2.680 0 50 JFAA Cc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cn1 299781114 UGIZSVFFOGLUPM-MHZLTWQESA-N 477.609 2.727 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409415161 VTHDCSIUBNVWHF-PMOQBDJRSA-N 465.598 2.744 0 50 JFAA Cn1nc(Br)c2c(=O)n(CC(=O)N[C@@H]3CCCc4cc(OC(F)F)ccc43)cnc21 727091121 INKRRBBDESYUFN-CYBMUJFWSA-N 482.285 2.688 0 50 JFAA C[C@]1(c2cccc(CNC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 1322279359 MBVVOOWWKVSEMA-AJTFRIOCSA-N 484.512 2.613 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3[C@H]4CC[C@@H]3C[C@H](O)C4)cc(c1)-n1ccnc1-2 1857726878 HJZHLGVZHBZDRE-XVAYZXCPSA-N 488.544 2.684 0 50 JFAA C[C@]1(CNC(=O)[C@@H]2COc3ccccc32)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329458 WYKWSROSCFAEEG-KCWPFWIISA-N 463.578 2.561 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@]4(Cc5cccc(Cl)c5)CCOC4)ccc3C2=O)C(=O)N1 2325898023 PWKQCCRZLUXWNY-CPJSRVTESA-N 496.951 2.624 0 50 JFAA COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2 602859 CSOBIBXVIYAXFM-BYNJWEBRSA-N 477.565 2.716 0 50 JFAA investigational O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 2809727 QYAAHLZZZZTTKQ-UHFFFAOYSA-N 480.955 2.733 0 50 JFAA Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12 9420626 OBBARZJHXNVIJH-UHFFFAOYSA-N 451.490 2.978 0 50 JFAA COC(=O)c1cc(CNC(=O)c2cc3ncccn3n2)cc(NC(=O)c2cccc(OC)c2)c1 11788248 FSBSZFVUKNJWTI-UHFFFAOYSA-N 459.462 2.707 0 50 JFAA COC(=O)c1cccc(C(=O)N2CCC([C@]3(Cc4ccccc4Cl)NC(=O)NC3=O)CC2)c1 12202877 BCERUXKOAJOQIL-DEOSSOPVSA-N 469.925 2.800 0 50 JFAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NC[C@H](C)Oc3cccnc3)c2n1C 12245959 NMJRGITWZNLVHL-INIZCTEOSA-N 488.614 2.582 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)CC1 12330962 OITVXJUHBCUHOC-AREMUKBSSA-N 469.582 2.954 0 50 JFAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc(C)n1)CC2 14538943 URWSLIIXVJECSW-UHFFFAOYSA-N 452.555 2.844 0 50 JFAA COCCN(Cc1cc2cc(OC)c(OC)cc2nc1N1CCOCC1)C(=O)CCn1ccc(C)n1 19836777 QQUSRYZGGMGNBI-UHFFFAOYSA-N 497.596 2.659 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1 409413387 AHWAUAUQTRBTAU-OAQYLSRUSA-N 450.495 2.749 0 50 JFAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCCc2c[nH]c3ccccc23)n1 409413656 PWTLCEGOVJYGSK-IBGZPJMESA-N 457.494 2.541 0 50 JFAA biogenic O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)/C=C/c1ccccc1 1857711570 HCYYOZXUWRWOFS-CHUTXNTCSA-N 451.498 2.527 0 50 JFAA O=C1N[C@H](Cc2cncs2)C(=O)N1Cc1ccccc1CN1C(=O)NC2(CCCCC2)C1=O 1875322489 VCYXDACFZFOVRF-GOSISDBHSA-N 467.551 2.561 0 50 JFAA COc1ccc(CCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1OC 2869196 MEXLKDXONFDLMZ-UHFFFAOYSA-N 485.400 2.900 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(O)cc1 8441833 OJJBRIASGVEZKY-PGGUJSHWSA-N 486.553 2.894 0 50 JFAA COC(=O)C1=C(C(=O)OC)[C@H](c2cc(Br)ccc2O)c2sc(=O)[nH]c2S1 9804780 YDBKLYDGGUSMLV-VIFPVBQESA-N 458.311 2.742 0 50 JFAA NC(=O)[C@H]1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1 11820419 UIFLTDVAVNYFFE-SFHVURJKSA-N 451.958 2.884 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)C1(c3ccccc3)CC1)CC2 12167886 XJCUAWBFMSYWQY-UHFFFAOYSA-N 492.601 2.702 0 50 JFAA CCCN1CCC(N2C[C@@H](NCc3ccc(N(CC)CC)cc3)C[C@H]2C(=O)NCCOC)CC1 20905956 VBCJEIKBBVGEOR-OZXSUGGESA-N 473.706 2.702 0 50 JFAA C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 40881160 XIMQDJNNBMWDIH-YAQOJFSYSA-N 476.610 2.897 0 50 JFAA CNS(=O)(=O)c1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccn2)cc1 109151166 AECRXZKSLUZXDC-UHFFFAOYSA-N 476.562 2.839 0 50 JFAA OCc1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816069 GVXDXKSHTJOQCM-UHFFFAOYSA-N 457.161 2.556 0 50 JFAA COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4C[C@H](C)CCC4=O)cc2)CC3)cc1 214496522 NNYVHGAEKIMTND-MRXNPFEDSA-N 473.533 2.946 0 50 JFAA CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)n3C)cc2C1 239310220 IGDLJKKXXWHJMB-NFAWXSAZSA-N 468.670 2.842 0 50 JFAA COc1ccc([C@H]2[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 253397631 BOIAYPLNLVSAMI-UYZIEWPDSA-N 459.587 2.613 0 50 JFAA biogenic O=C(NC1(c2ccc(F)cc2)CCOCC1)[C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 253428786 RHDHSJFJMGIJRF-LJQANCHMSA-N 482.961 2.691 0 50 JFAA COc1ccc([C@@H]2Cn3nnc(CN4CCN(C(=O)COc5ccc(C)cc5)CC4)c3CO2)cc1 263618884 VYMGFTPVRSZFQX-VWLOTQADSA-N 477.565 2.590 0 50 JFAA CCOC(=O)c1c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCOCC2)sc(C(N)=O)c1C 920666203 JUNZTERFHVATFQ-UHFFFAOYSA-N 492.525 2.701 0 50 JFAA O=C(Cc1c[nH]c2ccccc12)NC1(C(=O)OCC2=Nc3cccc(F)c3S(=O)(=O)N2)CCCC1 2325860332 CSYSHFQTEHVCIF-UHFFFAOYSA-N 498.536 2.844 0 50 JFAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9305275 UHOCWYSCWVAFTB-UHFFFAOYSA-N 499.549 2.674 0 50 JFAA Cc1nc(N2CCC[C@@H](C(=O)N(C)C[C@H](O)c3ccccc3)C2)nc2cc(S(C)(=O)=O)ccc12 12040883 ZYTRVNMPDGARHT-XXBNENTESA-N 482.606 2.750 0 50 JFAA Cc1nonc1C(=O)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 12151887 YRDOTCKIIMOYOQ-UHFFFAOYSA-N 451.502 2.874 0 50 JFAA COc1cccc(CNC(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)c1OC 12164473 TZZPBOVJRPBXSD-UHFFFAOYSA-N 498.605 2.892 0 50 JFAA CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1 238808939 GAZDXIGXYWVWQX-CJEMKAJLSA-N 643.774 2.715 0 50 JFAA biogenic CCOc1ccc(S(=O)(=O)NCCc2nc(-c3ccc(-n4nc(C)cc4C)nc3)no2)cc1 904522956 UREXNDAOLGMSHU-UHFFFAOYSA-N 468.539 2.854 0 50 JFAA O=C(c1cn[nH]c1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952857553 XDRQFGHBIZKKTK-RPLLCQBOSA-N 495.543 2.856 0 50 JFAA C[C@@](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)(C(N)=O)c1ccccc1 2325729129 SZAXOQMOSDHBEV-NLFFAJNJSA-N 465.575 2.757 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 1140144 VISWGZRBOPDJFK-UHFFFAOYSA-N 470.364 2.703 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)cc2)cc1 1157339 MTGMICCVBLAZGI-UHFFFAOYSA-N 453.520 2.937 0 50 JFAA CCn1cc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C)c(C(=O)NC)n1 2798939 JOQVMNKDYOLQBG-MRVPVSSYSA-N 451.247 2.749 0 50 JFAA CCn1cc(CNc2cc(C(=O)N3CCCN(C)CC3)cc(S(=O)(=O)NC(C)(C)C)c2)c(C)n1 14751937 FYBNQLGRVDEWFS-UHFFFAOYSA-N 490.674 2.678 0 50 JFAA O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCCc1nc(-c2ccccc2)no1 14959372 DLDVQPOEGVGDNK-UHFFFAOYSA-N 458.507 2.687 0 50 JFAA Cn1cc(CCC(=O)N2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cn1 14978726 PXURPPZFMOOSFY-HSZRJFAPSA-N 451.615 2.716 0 50 JFAA COc1ccc(OC)c(CC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3cncs3)C2)c1 14991962 IFYKFLCOYBCKER-UHFFFAOYSA-N 466.563 2.921 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)CC3CCCC3)CC2)c1)C[C@@H]1CCC(=O)N1 15068852 JTJYSGBKKYFQRZ-QHCPKHFHSA-N 456.631 2.500 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1cccc(F)c1F)CC3 20210308 YRONVTUIYYGBCV-INIZCTEOSA-N 460.550 2.716 0 50 JFAA CN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccc3c(c2)OCO3)CC1 20991925 LONQNSNRCNYUFY-LOSJGSFVSA-N 478.637 2.950 0 50 JFAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 25693709 BKJDINWHBOLRSM-ZEQRLZLVSA-N 492.528 2.836 0 50 JFAA O=C(Cc1ccsc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 263619549 ZETBQXFIXROWRJ-IBGZPJMESA-N 471.970 2.792 0 50 JFAA COc1ccccc1-c1[nH]nc(NC(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)c1C 1180896451 KLZNIBFUQJKLQK-QFBILLFUSA-N 452.486 2.676 0 50 JFAA Cc1cc(CC(=O)N[C@@H]2CCCOC23CCN(C(=O)c2ccc(Cl)c(O)c2)CC3)n(C)n1 1875362716 PRYWOAUCELFDRT-HXUWFJFHSA-N 460.962 2.600 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 1194080 JQWMWERNVONWHC-SQWSFHKJSA-N 470.572 2.964 0 50 JFAA COc1ccccc1CCNC(=O)c1sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c2c1C 12034585 TUGXJSKCTIEBQK-HNNXBMFYSA-N 474.608 2.827 0 50 JFAA CCOC(=O)C1=C(CN(CCOC)C(=O)c2ccc(OC)cc2)NC(=O)N[C@H]1c1cccc(F)c1 12412615 FYMPWLQDTQIADC-QFIPXVFZSA-N 485.512 2.794 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)CCCc1cccs1)CC2 14732849 XSWCHXGRIQJMTF-LJQANCHMSA-N 487.670 2.713 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2ccccc2OC)C1=O 14982389 SMQPOKSZDPBLLD-UUOWRZLLSA-N 471.579 2.939 0 50 JFAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCc2ccc(-n3cccn3)cc2)c1=O 15001250 HFPUFOCTZKHSHM-UHFFFAOYSA-N 455.518 2.566 0 50 JFAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 252517669 OJHUXZMWWNUPKG-YCAMKHIRSA-N 480.480 2.933 0 50 JFAA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1 253412855 SGKZWJVNABJJHL-ILWGZMRPSA-N 456.587 2.619 0 50 JFAA biogenic CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccco2)c2ccc3c(c2)OCO3)c1O 253496626 ZNBOXXVMPLZPSK-OAHLLOKOSA-N 454.435 2.830 0 50 JFAA COCCOc1ccc(F)cc1S(=O)(=O)NS(=O)(=O)c1c(Cl)cccc1Cl 1875335559 UFTVDFCMWLAXJC-UHFFFAOYSA-N 458.316 2.825 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3cnn(C)c3)c2=O)=N1 1003057 SUJXYZUDDBWBGA-VLOXRPPESA-N 455.543 2.607 0 50 JFAA COc1cc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCC3CC3)C2)cc(OC)c1OC 14536841 FDCWTCFHXIPODL-OAQYLSRUSA-N 468.550 2.992 0 50 JFAA COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 245313039 ZCKINYWZIMYPQQ-RTXPOLOASA-N 482.334 2.889 0 50 JFAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(C)C[C@@H]2C(C)C)CC(=O)N(Cc2cccnc2)C1=O 299770486 VYCQYFZWLNXPJS-YIXXDRMTSA-N 462.594 2.776 0 50 JFAA CCc1cc(C(=O)NC2(CO)CN(C(=O)[C@@H](C)OCCC(C)C)C2)ccc1Br 2325827952 VCJYWQPTLQFXKF-OAHLLOKOSA-N 455.393 2.766 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 1153426 RNWSDOTWZZNVAR-VVOOWDFBSA-N 494.569 2.910 0 50 JFAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CN1C(=O)c2ccccc2C1=O 2261388 PZFLIOGBWOASKH-UHFFFAOYSA-N 466.497 2.821 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2303466 SQCJSPIJQQSVFJ-VZIOXZNFSA-N 494.569 2.824 0 50 JFAA CS(=O)(=O)N1CCC[C@@H](c2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3)c2)C1 2802631 MKXUHRLZTABIJA-CQSZACIVSA-N 452.993 2.593 0 50 JFAA COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1 2871276 SJNBWLVRIIECCY-NSHDSACASA-N 460.293 2.605 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC 6488525 SIEOPICTEBBJFD-VOSMRYOYSA-N 492.553 2.594 0 50 JFAA Cc1ccccc1C[C@H](C1CCN(C(=O)CN2CCCCC2)CC1)N(C)C(=O)Cn1cccn1 11881396 PDAJOWVGPWNETI-RUZDIDTESA-N 465.642 2.986 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)CC1 12330959 OITVXJUHBCUHOC-SANMLTNESA-N 469.582 2.954 0 50 JFAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCCN(c3ccccc3)CC2)cc1 12448744 MPNIRCYUUZULRE-XMMPIXPASA-N 450.583 2.515 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CCN(C2CCN(C(C)C)CC2)C3)c1 14541597 RFGGGCDPSNEAOV-QHCPKHFHSA-N 495.668 2.768 0 50 JFAA Cc1cc(=O)c(C(=O)NCc2ccon2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 19837741 CTSFRCPWMHJNQM-UHFFFAOYSA-N 468.529 2.527 0 50 JFAA CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214138 SLWVQTVKVJWHAH-HXUWFJFHSA-N 472.929 2.562 0 50 JFAA CC(C)Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1875363348 NPAXFHSPPITLNE-WEYGHZABSA-N 488.606 2.658 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccccc1 650017 ZYUUQUDVRNTHII-FNGUVFISSA-N 450.564 2.632 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)NC)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1 709919 YNSIUKZDUISMHU-LJQANCHMSA-N 499.589 2.561 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1197295 ZBULZXVTSFGGNS-LJJBLSSYSA-N 494.569 2.911 0 50 JFAA COc1cc(OC)c(OC)cc1CN1CCc2nnc([C@@H](C)NC(=O)c3ccoc3C)n2CC1 11838986 NVCIPJRBWMAVPO-OAHLLOKOSA-N 469.542 2.755 0 50 JFAA COc1ccc(CN2CCC([C@@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c(OC)c1OC 12004175 DXAXBGZJPULIMY-RUZDIDTESA-N 471.529 2.884 0 50 JFAA 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CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n21 6173018 XJGWTARQEVJNIE-FGGAIWKESA-N 493.585 2.991 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8441766 LQUXPDMZKVMBHQ-CEMPLAKHSA-N 486.553 2.807 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CC[C@@H](c3ccccc3F)C2)(c2ccccc2OC)C1=O 12158162 VQYOQYVZWRQRPP-WXTAPIANSA-N 468.525 2.884 0 50 JFAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(NCCn3ccc4ccccc43)CC2)cc1 12184915 JNJVAPMQGRTDPK-UHFFFAOYSA-N 475.637 2.962 0 50 JFAA CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCC)cc1 12412401 LVAVLUYMVUOWTI-PMACEKPBSA-N 470.526 2.753 0 50 JFAA CN(C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 14886094 WDEKBEIOFHNJIQ-MUUNZHRXSA-N 492.620 2.789 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3nc4ccccc4o3)CC2)(c2ccccc2)C1=O 15069622 SMTSXPXQMBERAL-HHHXNRCGSA-N 490.560 2.600 0 50 JFAA O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1 16221560 GPUVXQJDDZGEHR-UHFFFAOYSA-N 481.043 2.880 0 50 JFAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1CC2 19866383 ZDVNOSSLXBFBLQ-UHFFFAOYSA-N 452.555 2.628 0 50 JFAA COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)c(=O)c2c1OC 225412606 WXVGQKSLOIXHMC-AIFLQVKLSA-N 478.593 2.835 0 50 JFAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)[C@@H]1CCCO1 299772818 BCMWVEUNLNAAIM-DEOSSOPVSA-N 453.583 3.000 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c(C3CCOCC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386853 APJJPGAYHKVVGS-UHFFFAOYSA-N 495.605 2.848 0 50 JFAA CC(C)(C)NS(=O)(=O)C1(CN=c2cc[nH]c3ccc(I)cc23)CC1 2325861298 LRTQRLIPJRZJPH-UHFFFAOYSA-N 459.353 2.924 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2914604 DJJJQGNDPUPQGD-VLOXRPPESA-N 464.543 2.821 0 50 JFAA NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1 12469139 MWACWQALSXXCQQ-QGZVFWFLSA-N 486.922 2.797 0 50 JFAA O=C1C[C@H](NCc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@H](NCc3ccccc3)C2=O)cc1 13388235 UQGODVHVKHPRJX-ZEQRLZLVSA-N 482.540 2.530 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)nc(OC)n1 675229 SODLZNNUANPOJE-UHFFFAOYSA-N 478.914 2.966 0 50 JFAA COc1ccc([C@@]2(CC(=O)N3CCCN(c4ncccn4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 11783397 KNSJXYJVUUYKPH-HHHXNRCGSA-N 493.608 2.657 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(C/C=C/c3ccc(OC)cc3)C2)nn1 11787176 XEGWFTREXMEBFD-UZJMEQRQSA-N 481.578 2.780 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 229634738 INSOEGISNFOBEP-XXPWESIGSA-N 465.893 2.542 0 50 JFAA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239433263 XKYPHGACOFNKJF-WHRSFKOUSA-N 462.287 2.671 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@@]4(Cc5ccc(Cl)cc5)CCOC4)ccc3C2=O)C(=O)N1 2325897733 GFPCODBAVKKPJL-CJFMBICVSA-N 496.951 2.624 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)nc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 650921 CSCURRMYGCVVDR-BUDOKORBSA-N 470.982 2.977 0 50 JFAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 1130893 QAZUFQBXCYYCTN-AWEZNQCLSA-N 479.518 2.517 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 1317960 YUUQFSHCESDKSE-HXUWFJFHSA-N 462.593 2.983 0 50 JFAA CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccccc3)C(=O)N12 2968149 VELYZOWDZVFWGO-GOSISDBHSA-N 450.520 2.648 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 8934341 NJVPVQWSYOLCNW-FGGAIWKESA-N 464.543 2.816 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3C)CC2)(c2ccccc2OC)C1=O 11787418 KCYZJDFEKNEMPP-NDEPHWFRSA-N 493.604 2.776 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3cc(C)ccc3C)C2)nn1 11881391 REXHBALLQXVSFA-UPVQGACJSA-N 461.566 2.856 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3cnn(C)c3)C2)c1 14732378 ROVZCGRIXBJNBK-AREMUKBSSA-N 490.604 2.860 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14749432 IVACXEMGGODUMI-UHFFFAOYSA-N 452.555 2.665 0 50 JFAA COc1ccc([C@@H](CC(=O)NCCCN2CCCCCC2=O)c2c(O)n3ccccc3nc2=O)cc1 1776111218 HFVQCBAIUZTOPA-OAQYLSRUSA-N 492.576 2.840 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCn3c(C)nc4ccc(F)cc4c3=O)CCSCC2)o1 1776111595 XZZBMIRDOAFNQK-UHFFFAOYSA-N 487.553 2.783 0 50 JFAA O=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1C[C@H]2COCC[C@]2(C(=O)N2CCCC2)C1 1875391944 GFRMUTIEFCYJEX-RBZFPXEDSA-N 452.433 2.563 0 50 JFAA Cc1cnc([C@H]2CCCCN2C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)s1 2325896283 VOLPXNMERVGMNU-ZWKOTPCHSA-N 452.536 2.580 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl 2873914 SNGBHOZTPZQFMD-HNNXBMFYSA-N 466.943 2.794 0 50 JFAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)c(OCC(=O)O)c(OCC)c1 8456204 OMYBGOOWPVWWGJ-OAHLLOKOSA-N 473.345 2.667 0 50 JFAA CCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11782849 JTPBLOZUAKQJRB-BWKNWUBXSA-N 453.514 2.835 0 50 JFAA Cc1ncc2c(c1CNC(=O)CN1CCCC1)CCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 11785807 ROTUFHKDSQKJLL-UHFFFAOYSA-N 466.557 2.789 0 50 JFAA COCCCNC(=O)c1nn(C)c2c1CN(C(=O)c1cc(-c3ccncc3)nc3ccccc13)CC2 14541106 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CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(c4nc(=N)[nH]c5[nH]cnc45)C3)[C@@H]2CCCC(=O)N1 1857741485 VCQZGSHKBNRPNW-RMMWZPCPSA-N 496.660 2.550 0 50 JFAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)CCc2cc(Cl)no2)CCCN1 1875241577 BPDOIVJMJLVDLB-SFHVURJKSA-N 460.962 2.679 0 50 JFAA CCOC(=O)c1sc(N2CCN(c3ncc(I)cn3)CC2)nc1C(F)F 2325825405 OVJKZUKMKLNLGU-UHFFFAOYSA-N 495.293 2.979 0 50 JFAA O=C1C[C@@](O)(C(=O)N[C@H]2COc3cccc(Br)c3C2)c2cc(Br)ccc2N1 2325861634 WDAHBXGQHPICFH-WYRIXSBYSA-N 496.155 2.861 0 50 JFAA COC(=O)c1cc(NC(=S)NC(=O)c2ccccc2I)cc(C(=O)OC)c1 679011 MAYGXTVRJKZYRN-UHFFFAOYSA-N 498.298 2.991 0 50 JFAA CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(O)c(OC)c1 3624582 NERSPNULDVOOTI-BLLLJJGKSA-N 476.551 2.750 0 50 JFAA COc1cc(OC)cc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1 4005878 LKTGBFHKWZZKMT-DBYOASNMSA-N 468.893 2.600 0 50 JFAA O=C(NC1CC1)c1cn(C2CCCCC2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O 12217410 SRWMASDINWLGPW-UHFFFAOYSA-N 462.550 2.735 0 50 JFAA O=C1CCN(C2CCN(C(=O)CN3Cc4ccccc4O[C@H](c4ccccc4F)C3)CC2)CCN1 14994602 UFNUYIPKNNARFQ-VWLOTQADSA-N 480.584 2.574 0 50 JFAA CCCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229905519 MFMSLQOGMZTAIV-DWACAAAGSA-N 499.571 3.000 0 50 JFAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1)c1ccc2[nH]cnc2c1 263619172 XHZJGYSOKOCAKN-DEOSSOPVSA-N 475.528 2.959 0 50 JFAA CC[C@H]1Oc2cc([C@@H](C)NCC(=O)NCc3cccc(C(=O)NC4CC4)c3)ccc2NC1=O 1348898007 BLKUSVVFAQYBFC-QVKFZJNVSA-N 450.539 2.655 0 50 JFAA CS(=O)(=O)Nc1ccc(COC(=O)[C@H]2CC(=O)Nc3ccc(Br)cc32)cc1 1875342361 NZRUTZRHZZUOLL-HNNXBMFYSA-N 453.314 2.990 0 50 JFAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1 684017 QAEDOTBPJSEDEG-JOCHJYFZSA-N 469.563 2.746 0 50 JFAA COc1ccc(C(=O)N[C@@H](Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1 1232881 UBPSXSDVKNUIIB-OAHLLOKOSA-N 452.747 2.881 0 50 JFAA COc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O 9226956 XECIEGNMTUOGRY-QGZVFWFLSA-N 457.552 2.861 0 50 JFAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(OC)nc2OC)CCO3)C1 11975682 AZVYFEPLKCWVEM-IBGZPJMESA-N 455.555 2.992 0 50 JFAA COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cccc(N4CCNC4=O)c2)C3)nc1 11979441 XMEZQQMPVQESOM-FQEVSTJZSA-N 472.501 2.798 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12163936 YOWKIEXUKBUBQP-IDISGSTGSA-N 498.624 2.771 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1cc3ccccc3o1)C2 14538515 HEJCSDYYAUBZFD-UHFFFAOYSA-N 459.506 2.799 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3cncs3)CC2=O)cc1 14745817 YRRCFJXWRHTLKX-HXUWFJFHSA-N 452.536 2.617 0 50 JFAA O=C(O)/C=C/C(=O)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 19707515 SQSHECBEQUHKAL-ZGKFYVQTSA-N 471.307 2.793 0 50 JFAA O=C(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1cccc(F)c1 20485879 MOQRPGJMIVYCSR-XMMPIXPASA-N 461.541 2.835 0 50 JFAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2cc(C)ccc2OC)C2=C1C(=O)OC2 169758179 KKBVMSGXBIRGBY-QFIPXVFZSA-N 451.479 2.918 0 50 JFAA COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 245310742 KGIUARDSEPWGMX-XSDIEEQYSA-N 451.910 2.810 0 50 JFAA Cc1ccc(C(=O)OC[C@@H]2O[C@H](N3CN(C)C(=O)NC3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 257356703 JTNALILFYYPTFU-HKBOAZHASA-N 481.505 2.835 0 50 JFAA COC(=O)Cn1c(=O)c(NC(=O)c2ccc(F)cc2)cc2c(=Nc3ccc(OC)cc3)nc[nH]c21 390834979 ZHGIUJVKXUZJFZ-UHFFFAOYSA-N 477.452 2.530 0 50 JFAA Cc1nc(-c2cccnc2)ncc1C(=O)N1CCCCN2CCCC[C@H]2CC(=O)NCCC1 2100534178 XDYHHBXXQQFZBH-NRFANRHFSA-N 450.587 2.834 0 50 JFAA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Br)c1)[C@@H]1C(=O)c3ccccc3C1=N2 4175655 XOQZTAPCRBYCKW-CVEARBPZSA-N 450.292 2.925 0 50 JFAA COc1ccccc1OCC(=O)N1CC(=O)N(Cc2csc(C)n2)C[C@@H](OCc2ccccn2)C1 14531984 GFZSCBWMVWUTRX-OAQYLSRUSA-N 496.589 2.690 0 50 JFAA COc1ccc(CN2C[C@@H](CN3CCOCC3)C[C@@H](C(=O)NCCc3ccccc3)C2)cc1OC 14748839 DBSWSXBPOUVNMY-JWQCQUIFSA-N 481.637 2.833 0 50 JFAA O=S(=O)(O)c1ccc(-c2nnc(-c3cc(S(=O)(=O)O)ccn3)nc2-c2ccccc2)cc1 514281260 YMKCHCYSBDAMMQ-UHFFFAOYSA-N 470.488 2.761 0 50 JFAA Cc1nc(C)c(C(=O)N2CCc3ncn4c3[C@H]2c2cccc(c2)OCCCNC(=O)C4)s1 1775980174 WEVMLVRMAFBDKK-HXUWFJFHSA-N 451.552 2.643 0 50 JFAA O=C1CN(C(=O)C[C@@H]2CCc3ccccc32)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857696818 DQFLMVHZKSWGTG-SFHVURJKSA-N 469.969 2.917 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4Cc5ccccc5C(F)(F)C4)ccc3C2=O)C(=O)N1 2325898181 VZFABYYWHKUWFW-GOSISDBHSA-N 454.433 2.587 0 50 JFAA COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br 1177309 OKXHLCIJFLSNHO-UHFFFAOYSA-N 455.330 2.731 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OC 2972484 ZRYAYEISSCBMRC-CNSVBDKNSA-N 478.526 2.505 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)n(C)n1 11788589 BWSDYQVOAUILPE-VWLOTQADSA-N 451.571 2.826 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3cc(CC(C)C)n[nH]3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789283 IKSVBGVXVZPFDN-CYFREDJKSA-N 459.591 2.730 0 50 JFAA CCOC(=O)c1ccc(N2C[C@@H](C(=O)N(CCOC)C[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1 263586433 ULLLDNGZZNDCTG-WPFOTENUSA-N 485.625 2.956 0 50 JFAA biogenic CO[C@H](C(=O)N1CCO[C@@H](Cn2cc(C[C@@H](O)Cc3ccccc3)nn2)C1)c1ccc(Cl)cc1 1875334075 XDWULEUUYHJZRP-VXNXHJTFSA-N 484.984 2.693 0 50 JFAA CC[C@](C)(O)Cc1cn(Cc2cccc(C(=O)NC[C@H](C(=O)O)c3ccc(F)cc3)c2)nn1 1875353973 MVBOWOXFQCNWCU-URXFXBBRSA-N 454.502 2.767 0 50 JFAA CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 1875390342 NKRYQMLDAWBTKB-HRFMKDBOSA-N 450.601 2.862 0 50 JFAA COc1ccc(CC(=O)N2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1 11783811 NTVFYJYKCPETFA-KRWDZBQOSA-N 479.533 2.577 0 50 JFAA O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13960057 AQLGBFHDDKPRSX-QGZVFWFLSA-N 471.860 2.548 0 50 JFAA COc1cccc(CN2CCN(C(=O)CC[C@@]3(Cc4ccc(F)c(OC)c4)CCC(=O)N3)CC2=O)c1 14883553 NSVDTPCLSXUUQR-HHHXNRCGSA-N 497.567 2.685 0 50 JFAA CCOC(=O)N1CCC(NC(=O)c2cn(CC(C)C)cc(C(=O)N3CCCCCC3)c2=O)CC1 14886117 LLIDNFGWLLKWDZ-UHFFFAOYSA-N 474.602 2.871 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCN(C(=O)c4ccco4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 14978201 LHYDMGWHYGMFHU-HHHXNRCGSA-N 493.560 2.602 0 50 JFAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1=O 14993862 ZXOYZQWXYPBVPA-UHFFFAOYSA-N 450.583 2.980 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2ccc3nccnc3c2)(c2ccccc2C)C1=O 15005966 LTJQTDPMVFHPIC-SANMLTNESA-N 460.534 2.630 0 50 JFAA CC(C)/C=C/C(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N([C@@H]3CCOC3)C2=O)CC1 299788686 WQQBRTXUOWNIAE-ADHKUAQHSA-N 457.546 2.899 0 50 JFAA C[C@@H](Sc1nc(CC(=O)Nc2ccc(N3CCOCC3)c3ccncc23)cs1)C(N)=O 1354282832 FLDDBCDVAGEVRP-CYBMUJFWSA-N 457.581 2.675 0 50 JFAA CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(O)nc2c1 1875258164 LLJJEFDJJBZTGJ-BFUOFWGJSA-N 470.526 2.660 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)c(Br)c1 975059 XOELAUOMTDQLPE-CLWJZODNSA-N 457.317 2.624 0 50 JFAA CCOC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 2393941 DEYCDPUQDNQQIC-UHFFFAOYSA-N 476.352 2.920 0 50 JFAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1 2876394 ALORTAMRTVNYEY-HXUWFJFHSA-N 457.596 2.753 0 50 JFAA CN(C[C@@H]1CCCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12247902 WHQINWDOOSGZAE-HOFKKMOUSA-N 479.577 2.965 0 50 JFAA COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 13881399 XTTQJTPPYFUYHK-RGEMTFFCSA-N 488.312 2.607 0 50 JFAA COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)CC1 16399558 LNGCHGLQZDPDQF-UHFFFAOYSA-N 475.611 2.666 0 50 JFAA O=C(c1ccc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)cc1)N1CCC[C@@H](O)C1 20451913 AOPOTCKBMLJZRF-AREMUKBSSA-N 484.685 2.877 0 50 JFAA COC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 95482824 LBWCXFNXCAXJQV-IBGZPJMESA-N 487.350 2.851 0 50 JFAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H]4C[C@H]5C=C[C@H]4C5)CC3)cc21 100156443 HFSAKXRIPFDHBM-YZVOILCLSA-N 470.570 2.820 0 50 JFAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 1149508 JVZFVJPHZSYWAL-UHFFFAOYSA-N 455.330 2.949 0 50 JFAA COc1ccccc1[C@]1(CC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)CC(=O)N(C)C1=O 11784461 NMMRHHMZTXBKHL-MRDQGFSESA-N 460.534 2.994 0 50 JFAA O=C(Cc1cccs1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11912687 OAVGYUCCVBCSJE-MHECFPHRSA-N 468.579 2.551 0 50 JFAA O=C(Cc1cccc(F)c1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12242876 YAVAPXBYILIOKW-AFMDSPMNSA-N 498.530 2.767 0 50 JFAA Cc1noc(C)c1CC(=O)N1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2CC2CC2)C1 14541675 CAMPKMGPOQOWFV-UHFFFAOYSA-N 468.583 2.754 0 50 JFAA COc1ccc(F)c(C[C@@]2(CCC(=O)NC[C@H]3CCCN(c4ncccn4)C3)CCC(=O)N2)c1 15002001 FHANKABYCBEAMU-IQGLISFBSA-N 469.561 2.629 0 50 JFAA CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 15799237 LDEKQSIMHVQZJK-GNGHXOLXSA-N 476.474 2.973 0 50 JFAA biogenic,in-vitro CCOc1cc(CN2CCc3nnc([C@@H](C)NC(=O)c4cccc(OC)c4)n3CC2)ccc1O 20775297 NSTCQLGMLVOYOZ-QGZVFWFLSA-N 465.554 2.940 0 50 JFAA COC(=O)C[C@H](c1ccsc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225415683 QWDBKCCOHAZDKH-HHXXYDBFSA-N 482.558 2.883 0 50 JFAA biogenic CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 230067032 FMGVVSBXTFKUNG-YDLHNXBPSA-N 465.893 2.697 0 50 JFAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(Oc2ccc(F)cc2)CC1 253430953 YSUMEMOJWLVFJK-HXUWFJFHSA-N 482.961 2.939 0 50 JFAA CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNC(=O)c2cccc(-c3cnc4nc(O)n(C)c4c3)c2)n1 1875334510 RECOTNSUJMIJCM-OALUTQOASA-N 490.543 2.544 0 50 JFAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1Cc1ccccn1 2100533377 MSDNUAYIPHTWAF-XZOQPEGZSA-N 480.609 2.633 0 50 JFAA O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1 4078475 FOLRRKTZASFHGL-UHFFFAOYSA-N 490.925 2.555 0 50 JFAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2ccc3nccnc3c2)CC(=O)N(CCN(C)C)C1=O 11816184 CHBNNNMWQCGZBJ-HHHXNRCGSA-N 473.577 2.545 0 50 JFAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)c3cccc(F)c3)n2CC1 11870656 KRFSBHJGWHJIAU-KRWDZBQOSA-N 465.529 2.813 0 50 JFAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2 11966253 MYHHAUOVBWMNHP-LJQANCHMSA-N 461.566 2.918 0 50 JFAA COc1ccc(CCN(C(=O)CCC(=O)O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 22077425 WLJTUZMIXGIJPI-LJQANCHMSA-N 458.898 2.917 0 50 JFAA CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)CC1 31701511 GZBXIZRKWGQNIS-UHFFFAOYSA-N 456.612 2.619 0 50 JFAA COc1cc(OC)c(NC(=O)Cn2ccn3nc(-c4ccccc4)c(CO)c3c2=O)cc1Cl 169755607 MSZIBCPGCIKPBJ-UHFFFAOYSA-N 468.897 2.965 0 50 JFAA COc1cccc(CNC(=O)CN2C(=O)N[C@H](c3ccccc3Cl)C3=C2COC3=O)c1OC 169758055 LUJYKUFGOWYMMV-HXUWFJFHSA-N 471.897 2.551 0 50 JFAA CC(C)CCC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 299766995 GNAYKMARVUOXGA-VWLOTQADSA-N 460.594 2.895 0 50 JFAA CS(=O)(=O)N1CCc2c(NS(=O)(=O)c3cnn(-c4ccc(Cl)cc4)c3)cccc21 2325824230 VIGXDFXXVFDORY-UHFFFAOYSA-N 452.945 2.649 0 50 JFAA C[C@H](C(=O)N[C@@H]1CCCN(c2ccc(F)c(F)c2)C1=O)N1CCN(c2ccc(F)cc2)CC1 2325827804 QRILCJNIEGDWFK-OPAMFIHVSA-N 460.500 2.926 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 1466906 IDDDJRUQGQSLNP-FBHQFGEZSA-N 492.553 2.594 0 50 JFAA COc1cccc(-n2cc(CNC(=O)Cn3cc(NC(=O)c4ccc(C(C)=O)s4)cn3)cn2)c1 12037220 BKRYJIVBPQFODU-UHFFFAOYSA-N 478.534 2.910 0 50 JFAA COc1cc(OC)cc(N2C(=O)C[C@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)c1 12418283 CBQFQKSSSTVESG-FQEVSTJZSA-N 453.495 2.641 0 50 JFAA Cc1nc(C)n(CC(=O)N2CCc3c(cc(-c4ccc(OC(F)(F)F)cc4)c(=O)n3C)C2)n1 14534127 CSEMJCJUTHFLQT-UHFFFAOYSA-N 461.444 2.744 0 50 JFAA CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14748612 SESBURZBCYVKAI-XZOQPEGZSA-N 464.610 2.636 0 50 JFAA CCCN1CCC(N2C[C@@H](NCc3ccccc3C(F)(F)F)C[C@H]2C(=O)NCCOC)CC1 22924296 XKOBJGQOXQRYAT-UGKGYDQZSA-N 470.580 2.875 0 50 JFAA CC(C)(C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066644 CLHMYBJIOZXCEX-ZYYCTCNBSA-N 493.574 2.797 0 50 JFAA investigational COc1ccc(CN2C=C(C(=O)OCc3noc(-c4ccc(OC)cc4)n3)C(C)=NS2(=O)=O)cc1 169755095 LHCNCOGBMXCUOQ-UHFFFAOYSA-N 498.517 2.902 0 50 JFAA COCCn1ccc2c(NC(=O)C[C@H]3NC(=O)N(Cc4ccccc4OC)C3=O)cccc21 206233198 FJPDBCWWBMVMPB-LJQANCHMSA-N 450.495 2.746 0 50 JFAA CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@@H](C)[C@@H](O2)[C@@]2(C)O[C@@]1(C)[C@@H]2O 239025476 BRMNLNCFPIYRKT-NAVFAOKASA-N 715.922 2.784 0 50 JFAA CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 245265020 FRWLGKIXKPDFOZ-WVZRYYJFSA-N 495.425 2.864 0 50 JFAA CSCC[C@H](NC(=O)CC[C@H]1N=C(O)N(CCc2ccccc2)C1=O)c1nnc2ccccn12 253394619 GHXYBZOLTDNPQB-RBUKOAKNSA-N 480.594 2.787 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2cn[nH]c2C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585631 KWOWYYLDSFDIMX-MRXNPFEDSA-N 457.483 2.550 0 50 JFAA biogenic O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1)c1ccc2[nH]cnc2c1 263619173 XHZJGYSOKOCAKN-XMMPIXPASA-N 475.528 2.959 0 50 JFAA O=C1N[C@H]2CN(CCSc3ccccc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2 952863281 HNRDOMMALGBAPM-ZEQRLZLVSA-N 479.606 2.852 0 50 JFAA O=C(N[C@@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1)[C@@H](O)[C@@H](O)c1nc2ccccc2s1 2325851247 UEXVHTJPWCHPMP-HBUDHLSFSA-N 470.501 2.964 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 636512 SJUIEJCZTWSYJO-UHFFFAOYSA-N 479.986 2.832 0 50 JFAA Cc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 835576 BXBILRQZYMJZFU-HSZRJFAPSA-N 499.614 2.698 0 50 JFAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 2145514 VZGGLTLSBIPZQF-UHFFFAOYSA-N 457.533 2.800 0 50 JFAA COc1cccc(-n2c(CNC(=O)c3ccc(OC)c(OC)c3)nnc2SCCN(C)C)c1 11971060 BDOMMFZQUKITAV-UHFFFAOYSA-N 471.583 2.877 0 50 JFAA Cc1nc(N2CCC(NC[C@H]3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12 12470291 TYSBOPAKJUITSV-SFHVURJKSA-N 468.579 2.740 0 50 JFAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN([C@@H](C)CCn1cccn1)CC2 14751296 PFNGXGLXRKMDBE-NRFANRHFSA-N 453.587 2.650 0 50 JFAA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239222109 UJOSZOXREULCJG-LABABHMHSA-N 458.308 2.617 0 50 JFAA Cc1nsc2ncn(CC(=O)Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)c(=O)c12 1459045840 JIVWXTDYHSOESK-UHFFFAOYSA-N 458.496 2.772 0 50 JFAA COC(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 1775975728 KPTABTARAGRQMZ-RBUKOAKNSA-N 467.994 2.695 0 50 JFAA O=C(CCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)ncn2-c1ccccc1 1875311091 MLZZQDXSYPEYID-UHFFFAOYSA-N 455.522 2.883 0 50 JFAA CC(C)(Cc1cn(CCCCCCCC(=O)N2CCC[C@@H](Cn3ccnn3)C2)nn1)C(=O)O 1875353919 KSGRBTDOFOHTBS-LJQANCHMSA-N 459.595 2.802 0 50 JFAA O=C(c1cccc(COc2ccc(I)cc2)c1)N1CC[C@H](NCCO)C1 2325863202 ZYMYXPQLTFWMOM-SFHVURJKSA-N 466.319 2.667 0 50 JFAA CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2[nH]1 1256972 YPIGDDSTJPFMGP-UHFFFAOYSA-N 461.551 2.728 0 50 JFAA COc1ccccc1N1CCN(C(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)CC1 8595805 ARAOTSDYTGNSCS-UHFFFAOYSA-N 463.469 2.548 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)CC1=CCCCC1)CC2 14998819 UFGCIECKZOQEFW-LJQANCHMSA-N 458.555 2.858 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C)c1C)c(=O)n2-c1ccccc1 20417833 AIIRVYNJOSTALL-UHFFFAOYSA-N 472.501 2.898 0 50 JFAA Cc1cc(C)c(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1 36057461 MPJMBDUEINHFPF-UHFFFAOYSA-N 493.695 2.822 0 50 JFAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 53683926 RFDAIACWWDREDC-YUHACDEOSA-N 465.631 2.565 0 50 JFAA biogenic,in-vivo Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]([C@H]3CCOC3)N3CCOCC3)cc2)cc1C 109133292 NOAPJAKDPAFGQR-XUZZJYLKSA-N 487.622 2.571 0 50 JFAA C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 169621652 FLDVFDQHJBXYFP-PBVSVCIJSA-N 464.643 2.850 0 50 JFAA biogenic C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1 241588197 PARBEFWVHFXLHM-OSPHWJPCSA-N 475.570 2.879 0 50 JFAA O=C(N[C@H]1C[C@@H](C(=O)OCC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)C1)OCc1ccccc1 1875319979 AXKGKGNIRGDHAY-NNWRFLSQSA-N 470.497 2.974 0 50 JFAA COc1ccc2cc(CNC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(C)cc3)ccc2c1 1875387995 IQIASBNZRAKEBO-REWPJTCUSA-N 454.548 2.597 0 50 JFAA COCc1cc(Cl)cc(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1 2325819595 KIIZZAQZPAKBQP-RHSMWYFYSA-N 450.944 2.901 0 50 JFAA CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C(=O)NC)n1 2802409 YFJBEIPMJHYOSF-UHFFFAOYSA-N 463.258 2.757 0 50 JFAA O=S(=O)(NC[C@H]1CCCO1)c1ccc2oc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3c2c1 3640350 FJHMZIIXSBMUHV-HZPDHXFCSA-N 494.591 2.501 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1ccccc1Cl)CC2 14994810 RYUVCEHFPAXFLP-UHFFFAOYSA-N 481.936 2.890 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@H](NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1 18265621 VDCZKNKYGSOCFS-NRFANRHFSA-N 459.568 2.603 0 50 JFAA O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 19831946 FVOLCDMUWGKKOK-HSZRJFAPSA-N 480.586 2.664 0 50 JFAA O=C(NCc1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2)[C@H]1CCOC1 23130741 NYAFUHWBWHGWHJ-QFIPXVFZSA-N 461.566 2.568 0 50 JFAA O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 100148909 XSRPPZMUILUPCX-GOSISDBHSA-N 461.440 2.884 0 50 JFAA COc1ccc(CCNC(=O)c2cc3n(n2)C[C@@H](c2ccc4c(c2)OCO4)OC3)cc1OC 169759886 OESRONQEUKWWCG-QHCPKHFHSA-N 451.479 2.873 0 50 JFAA COc1ccccc1CCN1C(=O)N[C@H](CC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O 206243929 RLYUIUPKTHSAEY-HXUWFJFHSA-N 452.486 2.528 0 50 JFAA CN1Cc2ccccc2C[C@H]1C(=O)N1CCC2(CC1)C[C@H]2C(=O)Nc1cccc(N2CCNC2=O)c1 257372103 AQTDKFKEJHCTNB-ZEQRLZLVSA-N 487.604 2.840 0 50 JFAA O=C1NC(=O)C2(CCC(c3nc(-c4ccc(N5CCN(c6ccc(F)cc6)CC5)nc4)no3)CC2)N1 904645678 UEKNFZKMXLMGJR-UHFFFAOYSA-N 491.527 2.833 0 50 JFAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(Cc3cnc(C4CC4)o3)no2)CC1 2325849900 DWJIKANUVRWLBJ-UHFFFAOYSA-N 472.523 2.881 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@H]4C(F)(F)F)ccc3C2=O)C(=O)N1 2325896140 RUMXOMJNXGVUHF-QUCCMNQESA-N 471.435 2.750 0 50 JFAA COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 726456 UHXLINUKVITOMI-UHFFFAOYSA-N 460.508 2.817 0 50 JFAA COc1ccccc1CCNc1ncnc2sc(C(=O)N3CCCN(C=O)CC3)c(C)c12 12029151 IQMPQVAQMBQDKG-UHFFFAOYSA-N 453.568 2.967 0 50 JFAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1C)c(=O)n2C 12410762 DQVFLJYVFGGOEZ-UHFFFAOYSA-N 470.913 2.750 0 50 JFAA CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 13759586 PLVWMBFPIAQRHK-VXKWHMMOSA-N 482.581 2.893 0 50 JFAA in-vitro CN(C)CCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)C3=CCCC3)CC2)C1=O 15000722 HPPCCBRSQLSZMS-AREMUKBSSA-N 470.589 2.959 0 50 JFAA COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1 245255272 GUNZDWGYZPJSTE-RLQAPTBRSA-N 458.514 2.942 0 50 JFAA Cc1nc(-c2ccc(CNC(=O)Cn3cnc4c(c(Br)nn4C)c3=O)s2)cs1 727067623 HULRROSDWDBOCD-UHFFFAOYSA-N 479.385 2.702 0 50 JFAA Cc1cc(C(=O)NS(=O)(=O)C[C@@H](C)NC(=O)c2cncc3ccccc23)nn1-c1ccccc1F 1875342494 ULYARGQTRIFVCI-OAHLLOKOSA-N 495.536 2.746 0 50 JFAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2n[nH]c3c2CCC3)n1N 1875351919 NNWNPCMKQXXMRS-AWEZNQCLSA-N 463.571 2.793 0 50 JFAA O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NS(=O)(=O)c1cnn(-c2ccccc2F)c1 2325853680 YSQQKTVPYSYESC-KRWDZBQOSA-N 480.930 2.973 0 50 JFAA COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2 12054112 FVKFSHOOKYUOFC-GMAHTHKFSA-N 456.583 2.990 0 50 JFAA CCc1nccn1CCC(=O)N1CCOc2ccc(CN3CCCC[C@H]3C(=O)OC)cc2C1 12158704 UHKLCUVKYQGYIW-NRFANRHFSA-N 454.571 2.784 0 50 JFAA COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN([C@@H](C)CSC)CC3)cc1 14536897 UAXSXFCSVNVIHN-IBGZPJMESA-N 462.660 2.650 0 50 JFAA Cc1ccc([C@@H](C)CCN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)o1 14747972 YMNFPZVRBCIESF-IBGZPJMESA-N 475.593 2.957 0 50 JFAA COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Br 19909389 OIXKWFHQZBQANB-UHFFFAOYSA-N 469.357 2.693 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 252695129 VKHDMAIYRBONQW-XSLAGTTESA-N 453.580 2.534 0 50 JFAA biogenic C[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n12 390834965 XTJISYZTEMIWJT-FSLRLKIQSA-N 482.359 2.791 0 50 JFAA Cc1cccc2cc(S(=O)(=O)Nc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)sc12 2325896398 XVBIOHORWWBTDH-KRWDZBQOSA-N 469.544 2.772 0 50 JFAA COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 9805217 MANKNPLMVBRYDV-UHFFFAOYSA-N 457.596 2.753 0 50 JFAA COC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)sc2c1CCN(C(=O)c1csnn1)C2 11911439 BFDAGWKYKPCIIS-UHFFFAOYSA-N 496.567 2.833 0 50 JFAA COc1ccc(CC(=O)NC[C@@H]2CCC3(CCN(C(=O)c4ccncc4)CC3)O2)cc1OC 12052930 DMUYZOLKIYUMKZ-FQEVSTJZSA-N 453.539 2.612 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2 14535679 GLRCIIHUKCWNRM-UHFFFAOYSA-N 478.471 2.803 0 50 JFAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2cnsn2)C3)cc1 14535718 SSTAEZPPLBSCOZ-UHFFFAOYSA-N 466.567 2.662 0 50 JFAA CC(=O)c1cc(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3cccnc3)C2)cs1 14744503 JOEHMSPCCFSSCD-NRFANRHFSA-N 471.579 2.642 0 50 JFAA O=C(Nc1cccc(Cl)c1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 14754606 CAKGHDXXSSDSHI-ZLIFDBKOSA-N 463.321 2.531 0 50 JFAA COc1cccc(OC[C@@H](O)CNC(=O)C2CCN(c3nc(C)c4ccccc4n3)CC2)c1 14991721 BMSVEDHXCNWCGJ-IBGZPJMESA-N 450.539 2.719 0 50 JFAA COc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccccc3Cl)C3=C2COC3=O)c(OC)c1 169758015 LALFYEZHRNJUJM-HXUWFJFHSA-N 457.870 2.873 0 50 JFAA Cc1cc(C(=O)N2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CCN(C)C)C3=O)CC2)c(C)o1 299784601 PAHYJUOFSHVESL-SANMLTNESA-N 484.572 2.983 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C 824120416 KFMUVWPVTVXKFS-WLJFKGHSSA-N 464.543 2.901 0 50 JFAA COc1ccc(C(=O)N2CCC3(CC2)CN(CC[C@@H]2CC2(F)F)C(=O)CCO3)cc1OC 1704328048 WYHFODUYDWTXPG-QGZVFWFLSA-N 452.498 2.973 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2nc(-c3ccco3)no2)c2c(O)nc3ccccn3c2=O)cc1 2049513501 NVEZZWFJDSIBPP-KRWDZBQOSA-N 487.472 2.890 0 50 JFAA O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)C1 2325724068 SHCOJJFQPDXHCU-BGYRXZFFSA-N 462.550 2.741 0 50 JFAA O=C1Nc2c(S(=O)(=O)N3CCCCC3)cc(S(=O)(=O)N3CCCCC3)c3cccc1c23 781572 IKFQZWATIAAKLA-UHFFFAOYSA-N 463.581 2.755 0 50 JFAA COC(=O)c1cccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)c1 822793 QIQTUTMMZURELF-UHFFFAOYSA-N 465.439 2.805 0 50 JFAA Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](CO)NC(=O)c1ccccc1 2870606 WABCAZKVDCOFEZ-HNNXBMFYSA-N 468.564 2.619 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)CCc1ccccc1)CC2 11785505 ZGQHMXJBVGGAOZ-UHFFFAOYSA-N 461.518 2.626 0 50 JFAA CCc1nc2cc(NC(C)=O)cc(C(=O)NCCCN3CCCC3=O)c2n1Cc1cccnc1 11968242 OQJBGDKARBOPII-UHFFFAOYSA-N 462.554 2.743 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)CC[C@H]2CCCCO2)(c2ccccc2OC)C1=O 12331608 XEKKKLPHKZFKBW-CLOONOSVSA-N 460.571 2.536 0 50 JFAA CN(C)CCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)C3=CCCC3)CC2)C1=O 15000719 HPPCCBRSQLSZMS-SANMLTNESA-N 470.589 2.959 0 50 JFAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1nccs1)CC2 20782190 MIMZUOXFPGMNFS-UHFFFAOYSA-N 454.552 2.556 0 50 JFAA CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C(=O)Nc2ccccc2)C1 22921271 VRWABJBPIILMPW-UHFFFAOYSA-N 485.610 2.701 0 50 JFAA CCc1ccc(CN(C)C(=O)C[C@@]2(c3cccc(OC)c3)CC(=O)N(CCOC)C2=O)cc1 299767450 GVFXSCHJBGVSCZ-SANMLTNESA-N 452.551 2.949 0 50 JFAA O=C1N[C@H]2CN(CCOc3ccccc3)C[C@@H]2OCc2cn(nn2)CCCOc2cc1ccc2Cl 952857784 UOTOFWBZBLFGRA-UPVQGACJSA-N 497.983 2.792 0 50 JFAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H](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 1857526079 JASYOPOIUHUBJK-XUCUFMLWSA-N 464.643 2.850 0 50 JFAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)cc1 2049252066 JFJLRZXMSQDJPY-LJQANCHMSA-N 473.485 2.715 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(C(=O)NCc4csc(-c5ccccc5)n4)cc3C2=O)C(=O)N1 2325886989 PQLUXTZCBGOYPG-LJQANCHMSA-N 460.515 2.501 0 50 JFAA O=C(COc1ccc(N2CCN(C3CCCCC3)CC2)nn1)NC[C@@H]1OCCc2ccccc21 11783781 APJFUOPAZZECPK-QHCPKHFHSA-N 465.598 2.740 0 50 JFAA COc1ccc([C@@]2(CC(=O)N3CCC[C@@H](C(=O)c4cccnc4)C3)CC(=O)N(C3CC3)C2=O)cc1 12041614 RGJOBQJQHCYIOH-XHCCPWGMSA-N 475.545 2.761 0 50 JFAA CN(C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)C1CCOCC1 12210228 IAAXTMHHHCVNLL-AREMUKBSSA-N 465.550 2.575 0 50 JFAA Cc1ccn(CCC(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)n1 12212297 VHXOEZBNYGAQKL-QGZVFWFLSA-N 458.563 2.931 0 50 JFAA COC(=O)c1cc(CNC(=O)Cc2cscn2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 12246713 DSRKLRBHNPUGMQ-UHFFFAOYSA-N 463.512 2.729 0 50 JFAA COc1ccc(CCNc2ncnc3sc(C(=O)NC[C@@H]4COCCO4)c(C)c23)cc1OC 14965930 ZKKHZMWWYOOZDL-MRXNPFEDSA-N 472.567 2.817 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)CC1 14988272 CXRMXUWPGOFFPD-JOCHJYFZSA-N 481.471 2.555 0 50 JFAA CC1(C)C(C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)C1(C)C 20867149 HHIXIABIGCRLAJ-UHFFFAOYSA-N 450.583 2.971 0 50 JFAA O=C(CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc2c(c1)OCCO2 169757901 KZSXIVZOLFXZHB-HXUWFJFHSA-N 455.854 2.627 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 1153428 RNWSDOTWZZNVAR-JUTHHCEFSA-N 494.569 2.910 0 50 JFAA CCOC(=O)c1cccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)c1 8608012 XVPSVESZQIPUEB-UHFFFAOYSA-N 462.572 2.880 0 50 JFAA COc1ccccc1OCC(=O)N1CCC([C@@]2(C)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11982568 FXDYZUWXYXKGRZ-RUZDIDTESA-N 469.513 2.962 0 50 JFAA CN(C)[C@H]1CCN(C(=O)c2cc(-c3ccccc3)cc(S(=O)(=O)N3CCSCC3)c2)C1 14537699 FUFJIMVWDGCNLE-NRFANRHFSA-N 459.637 2.867 0 50 JFAA COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1ccccc1)CC2 14882429 RSMPJYJNTPGFTJ-UHFFFAOYSA-N 461.518 2.740 0 50 JFAA NC(=O)[C@H]1CCCN(c2ccccc2CNC(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)C1 1875255098 PGQSLDGMHRYYKW-VXKWHMMOSA-N 463.582 2.551 0 50 JFAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cnccn2)cc1 2865808 LFTMPYVTIYBNSV-UHFFFAOYSA-N 475.534 2.953 0 50 JFAA CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccncc3)c2=O)=N1 8445220 DCMGAGYIDOWMQE-CVGPFBNFSA-N 493.585 2.991 0 50 JFAA O=C([C@@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 12246980 XFUMHMKCBWCYRM-QHCPKHFHSA-N 490.947 2.913 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2ccccc2OC)C1=O 14982387 SMQPOKSZDPBLLD-HOYKHHGWSA-N 471.579 2.939 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1 19810113 MOCMBSJDHVHFOB-UHFFFAOYSA-N 466.401 2.560 0 50 JFAA O=C(c1ccc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)cc1)N1CCC[C@H](O)C1 20451915 AOPOTCKBMLJZRF-SANMLTNESA-N 484.685 2.877 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1c[nH]nc1-c1ccccc1)CC2 20996623 ABHFIRWITBSHAU-UHFFFAOYSA-N 473.533 2.828 0 50 JFAA COc1ccc(-c2noc([C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)n2)cc1OC 252485576 GZCIJPYPRHLLGP-MRXNPFEDSA-N 471.491 2.526 0 50 JFAA COc1ccc([C@H](CC(=O)NCCCN2CCCCCC2=O)c2c(O)n3ccccc3nc2=O)cc1 1776111217 HFVQCBAIUZTOPA-NRFANRHFSA-N 492.576 2.840 0 50 JFAA CC(=O)N(c1ccc(C)cc1)c1nc(Cn2cc(Cn3cnc4c(N)ncnc43)nn2)cs1 1875387815 YUPQVUOHRDDMMS-UHFFFAOYSA-N 460.527 2.546 0 50 JFAA O=C1C[C@@H](C(=O)N[C@H](CO)Cc2ccc(I)cc2)c2ccc(F)cc2N1 2325850066 KXGOGHYBSMYLEL-GOEBONIOSA-N 468.266 2.576 0 50 JFAA Cc1cccc(CC(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c1 12242986 XESCXQQRZTUOJO-AMGIVPHBSA-N 476.577 2.797 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3cc(C)ccc3C)CC2)(c2ccccc2OC)C1=O 14888396 MTHXTTAWLXSFNV-NDEPHWFRSA-N 493.604 2.694 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCSCC2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2 14995345 WJQTXQLDUYRHNH-UHFFFAOYSA-N 484.596 2.610 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2cccc(Br)c2)cc1 19810222 DZJUQYGQPVXKBD-UHFFFAOYSA-N 466.401 2.727 0 50 JFAA CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239165015 NIKARFNIRMLTRS-BIEJKCODSA-N 454.498 2.775 0 50 JFAA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239222108 UJOSZOXREULCJG-IIIIREBLSA-N 458.308 2.617 0 50 JFAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)N3CCCCC3)C(C)C)CC2)cc1 245310998 LCPONFJLYBFGDK-JTAQYXEDSA-N 493.670 2.933 0 50 JFAA COc1ccccc1CN1C(=O)N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C1=O 409415293 ZIEKDMFODVATIT-FMLGWJCWSA-N 492.620 2.927 0 50 JFAA O=C(Nc1ccc(N2C[C@@H]3CC[C@H](C2)O3)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328404 QGYNZGAUHWHCNN-ZRZAMGCNSA-N 455.580 2.537 0 50 JFAA O=C1NCCN(C(=O)c2ncc[nH]2)CCCOc2cccc(c2)[C@H]2CN(C(=O)CC3CCCC3)C[C@H]12 1940197771 PIGACKRUHNIZFS-PKTZIBPZSA-N 493.608 2.573 0 50 JFAA CN=c1nc(C(=O)NC[C@@H]2CN(C(=O)[C@@H]3Cc4ccc(Cl)cc43)C[C@H]2C(F)(F)F)cc(C)[nH]1 2325825327 MPIYFHWGTSMZJT-KBRIMQKVSA-N 481.906 2.609 0 50 JFAA O=C(Nc1ccccc1)c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCOCC2)c1 1115950 OQRFWWVVMPQJGF-UHFFFAOYSA-N 452.536 2.967 0 50 JFAA COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCn2ccnc2)cc1 8934864 DQNAOVHMYFZNPO-RCCKNPSSSA-N 464.522 2.886 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCOc4cccnc4)CC3)cc2)CC1 12245758 IRKXJPFPNQOWCE-UHFFFAOYSA-N 481.597 2.633 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 12294084 MQFSKYXSXUEZFP-XOYGFPHKSA-N 492.553 2.732 0 50 JFAA CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 16382716 SKOLNGBDWNMEHQ-BMIGLBTASA-N 487.372 2.754 0 50 JFAA CS(=O)(=O)N1CCC(c2nnc3sc(-c4ccccc4I)nn23)CC1 826651556 VJIQGMAQWIAFSZ-UHFFFAOYSA-N 489.364 2.596 0 50 JFAA Cc1ccc(C(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 915287113 AGPBUALFEIJIPT-NDEPHWFRSA-N 484.556 2.900 0 50 JFAA CCCN(C(=O)CSc1nc2c(O)cccc2o1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1875350671 WMJPDRBWKJCCSD-UHFFFAOYSA-N 481.534 2.962 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2cc3c(o2)CCCNC3=O)CC1 2325843155 XKIKGRLFPBBHJI-QMMLZNLJSA-N 470.614 2.672 0 50 JFAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2SC1 2121594 DYSKJEHQMVZZTP-BBRMVZONSA-N 463.770 2.816 0 50 JFAA biogenic CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1 16212689 OALAJQCDSBWBRD-UHFFFAOYSA-N 454.564 2.951 0 50 JFAA O=C1C[C@@H](N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(I)cc1 96300827 YPCPABKZDPONKG-GOSISDBHSA-N 461.303 2.745 0 50 JFAA C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229533839 JHKIEQNSCXONIB-CBBWQLFWSA-N 461.632 2.746 0 50 JFAA CCN1CCC[C@H]1CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 230469051 MQVIMSHJAAFVPS-GKVSMKOHSA-N 492.576 2.809 0 50 JFAA biogenic COc1cc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)ccc1N1CCCCS1(=O)=O 252551818 UHNBIDMLDVODDF-GOSISDBHSA-N 486.550 2.744 0 50 JFAA COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2c1OC 257199226 WXVGQKSLOIXHMC-UWHHFBIGSA-N 478.593 2.835 0 50 JFAA biogenic COc1ccc2nnc(CCCC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)n2n1 1775942434 MOUVJNMJUZMKEN-UAPYVXQJSA-N 462.554 2.787 0 50 JFAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cccc3nccnc23)CCCN1 1875242248 PFONDKQDUDPHBS-HXUWFJFHSA-N 459.550 2.662 0 50 JFAA COc1ccc(C[C@@H](CO)CNC(=O)c2csc3ncnc(O)c23)cc1Br 2325851878 LRXBETVDVUKIKZ-LLVKDONJSA-N 452.330 2.749 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)CSc1ccccc1)CC2 11910504 MBYAMKOPUNGIPS-UHFFFAOYSA-N 479.558 2.786 0 50 JFAA CC(C)C[C@@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)Cc1cccc3ccccc13)CC2 11966366 NVOKQWMLOIFNLC-HSZRJFAPSA-N 476.625 2.824 0 50 JFAA CC[C@@H](O)C1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 12248120 YVVIMKKZPUWEJI-YWEHKCAJSA-N 493.604 2.947 0 50 JFAA COc1ccc(CCC(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1OC 12283490 GPHPQAYBBKJXAC-IBGZPJMESA-N 457.575 2.838 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)(c2cccc(OC)c2)C1=O 15002887 SHYKVXVHXXDFMY-CLYVBNDRSA-N 496.560 2.719 0 50 JFAA CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(-c4ccc(F)c(F)c4)c3c2F)CC1 23550158 FZGGBCHOFALHHR-UHFFFAOYSA-N 450.392 2.579 0 50 JFAA COc1cc(C)cc2c1OCC[C@H]2NC(=O)COCC(=O)N[C@@H]1CCOc2c(OC)cc(C)cc21 2325721727 MSJFWUBWBHBWGV-WOJBJXKFSA-N 484.549 2.917 0 50 JFAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)Nc4cccc(C(F)F)c4)cc3C2=O)C(=O)N1 2325895528 CNOGYTKVCOQFHB-GOSISDBHSA-N 484.459 2.780 0 50 JFAA CN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)c3cccnc3)C2)(c2ccccc2Cl)C1=O 12511219 GJWOZAUSHMLFBH-OSPHWJPCSA-N 453.926 2.873 0 50 JFAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1c3c(nn1C)CCCC3)CC2 14753321 XCNPAVSQCWEMNR-UHFFFAOYSA-N 493.637 2.833 0 50 JFAA Cc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 14993516 LKSMKRJDOSEQBS-XMMPIXPASA-N 464.610 2.542 0 50 JFAA O=C(N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19333856 YZKHUGKYMRXCCF-PWSUYJOCSA-N 464.596 2.652 0 50 JFAA COc1cc(C)c(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc1C 19740368 RFORGWZYTKTTPJ-UHFFFAOYSA-N 463.582 2.700 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCC[C@H]2O)c2ccc(C)cc2)cc1OC 72370105 PCBUSBAIAOAHIF-VQTJNVASSA-N 462.568 2.627 0 50 JFAA O=C1C[C@@H](N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(I)cc1 100064212 KGLBLLLQWKVAOO-LJQANCHMSA-N 475.330 2.741 0 50 JFAA CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3cccc(Cl)c3)N3CCOCC3)cc2C[C@H]1C 110523318 QCFWBWXRIYLTHJ-MWTRTKDXSA-N 478.014 2.989 0 50 JFAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)c1=O 824396488 QNWCPDDHXDIFMV-IBGZPJMESA-N 466.534 2.855 0 50 JFAA biogenic NC(=O)COc1cccc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c1 1857697156 YAQNPJHAJFNYNJ-JOCHJYFZSA-N 479.577 2.789 0 50 JFAA O=S(=O)(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cnc(-c2ccccc2)s1 2325880040 RGWQLFIMIWRYHU-UHFFFAOYSA-N 483.568 2.771 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 631295 YMYJBLLIBQJCHM-FBHQFGEZSA-N 462.527 2.724 0 50 JFAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cnn(C)c4C)c(=O)n32)cc1 2108966 SJQHQNNDNBSZDW-MGSPXPDISA-N 499.596 2.924 0 50 JFAA Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)CCn1cncn1 11790099 DQCSGPVPXSOXFT-UHFFFAOYSA-N 480.550 2.890 0 50 JFAA Cc1cc(C)n(CCN(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)n1 12166792 MZIWKCITQSNKSS-MHZLTWQESA-N 473.577 2.949 0 50 JFAA CN(Cc1ccc2nsnc2c1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 12242812 XXLBIIMUIMLHFQ-UHFFFAOYSA-N 494.665 2.854 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1c(C)cccc1C)c(=O)n2-c1ccccc1 12462935 OHFVCGLJAMHQLZ-UHFFFAOYSA-N 472.501 2.898 0 50 JFAA CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC 28467466 CLCJHEDQJFRZLW-YJADQXIJSA-N 494.569 2.824 0 50 JFAA CSCC[C@@H](NC(=O)CC[C@H]1N=C(O)N(c2ccccc2)C1=O)c1nnc2ccccn12 252501103 UCOZOMIKXOAYHI-IAGOWNOFSA-N 452.540 2.749 0 50 JFAA O=C(NCc1ccccc1)N1CCN(Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1 263616586 JNRYMKCHVAVZEH-QHCPKHFHSA-N 450.518 2.716 0 50 JFAA C[C@]1(CNC(=O)[C@H]2COc3ccccc32)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329457 WYKWSROSCFAEEG-HOFKKMOUSA-N 463.578 2.561 0 50 JFAA O=C(CCOc1ccc(Cl)cc1)N1CCO[C@H](Cn2cc([C@H](O)Cc3ccccc3)nn2)C1 1875333792 LUHPOMOZNGJQIQ-JTHBVZDNSA-N 470.957 2.904 0 50 JFAA O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)[C@H]1CCCCN1C(=O)c1ccccc1 2325716898 KTNQBRQWPYYGSN-XMMPIXPASA-N 491.588 2.504 0 50 JFAA CC(=O)NC1(CC(=O)N2CCC[C@@H]([C@H]3CCCN(C(=O)c4cn5cc(C)nc5s4)C3)C2)CC1 2325824552 GLPPNPIECKQEJM-MOPGFXCFSA-N 471.627 2.854 0 50 JFAA O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1179157 BZYQVDSFTPMSMA-UHFFFAOYSA-N 457.321 2.500 0 50 JFAA Cn1cnnc1SCCNC(=O)c1cc(NC(=O)[C@@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11980164 MHKYQBWQYWNIAC-SFHVURJKSA-N 483.598 2.609 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2nc3cc(C)c(C)cc3[nH]2)(c2cccc(OC)c2)C1=O 12131893 MKCNAURENQYOJO-MHZLTWQESA-N 492.576 2.880 0 50 JFAA COC(=O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=S 13892714 BAXXXMUCBIROGY-LJQANCHMSA-N 489.981 2.891 0 50 JFAA O=C(Cc1nc(-c2ccccc2)n[nH]1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14538351 HAWPUJWSSPWAMD-HSZRJFAPSA-N 488.592 2.998 0 50 JFAA CCc1c(C)sc2nc(SCC(N)=O)n(NC(=O)CSCc3ccccc3)c(=O)c12 20191597 SAHWRKVYCXTJFJ-UHFFFAOYSA-N 462.622 2.910 0 50 JFAA CCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 20572716 XVVDXZBJQOVDIU-OAHLLOKOSA-N 467.617 2.567 0 50 JFAA COc1ccccc1[C@@H](CNC(=O)c1nnn(C(C)C)c1C)NC(=O)c1cn(C(C)C)cn1 2325826083 ODCMIKWPHFBGHT-GOSISDBHSA-N 453.547 2.855 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 879117 DAURSJUURYNTMF-UHFFFAOYSA-N 459.568 2.799 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 1178291 AXHHZKAODKHCGS-VMOHIOPYSA-N 481.574 2.760 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789551 POPCSXIKUOEBRN-XDHUDOTRSA-N 453.543 2.685 0 50 JFAA COC(=O)C1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)CC1 11981841 KREUSPVZSKRUEW-HHHXNRCGSA-N 462.546 2.994 0 50 JFAA COc1cccc(C(=O)N2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c1OC 11995407 WXPDYTKWJYQEMP-INIZCTEOSA-N 495.532 2.657 0 50 JFAA O=C1CN(C(=O)c2cn3ccccc3n2)C[C@H](OCc2ccccn2)CN1Cc1ccccc1 14531246 ROPZUTPIRUQROR-JOCHJYFZSA-N 455.518 2.799 0 50 JFAA CCn1cc(C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)cn1 14533211 CMFIJFUNSCACEG-UHFFFAOYSA-N 475.578 2.733 0 50 JFAA COc1cccc(CN2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCC(C)C)c3=O)CC2)c1 15001846 ZAYSOKVSSFSUAY-UHFFFAOYSA-N 468.598 2.782 0 50 JFAA C[C@]1(C2CCN(Cc3cccc(OCCO)c3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 19226705 SFQWLDHTRSUREY-RUZDIDTESA-N 455.530 2.920 0 50 JFAA O=C(c1cc2nc(C3CC3)cc(C(F)F)n2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 20616389 QDJLVJXZFPZZBC-UHFFFAOYSA-N 461.494 2.691 0 50 JFAA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 253413161 TZKUNWORDUJJNT-ZENTWMBTSA-N 480.524 2.609 0 50 JFAA biogenic Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(I)cc1)[C@H]1C(=O)c3ccccc3C1=N2 649649 MDFHIGRDNMMFRA-JKSUJKDBSA-N 497.292 2.767 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)c(F)c3)cc2)ncn1 2921366 JFAPNLBUMQRQRD-UHFFFAOYSA-N 479.490 2.691 0 50 JFAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1cccs1 9472292 DZVDJLDCMVITPB-XYSGSMRZSA-N 458.536 2.625 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(c2ccccc2OC)C1=O 11975299 NAGWETQYSZTQBR-KMRXNPHXSA-N 492.572 2.850 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)C3CCCCC3)CC2)c1)C[C@H]1CCC(=O)N1 12134919 NZCQZUBOQRQJOE-HSZRJFAPSA-N 456.631 2.500 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1ccoc1C)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2 12726916 NNPWHVGMMYKQFS-UHFFFAOYSA-N 473.533 2.839 0 50 JFAA Cc1cnc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)cn1 14885379 MWNXSMRLPHMNQB-RUZDIDTESA-N 465.529 2.720 0 50 JFAA COc1ccc(CN2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)cc1 19744413 MPNNWKNUEGUHEI-UHFFFAOYSA-N 453.564 2.915 0 50 JFAA O=C(COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)/N=c1\sccn1Cc1ccccc1Cl 136534749 OMPHEAZYSSPNFV-BGXTXGJFSA-N 487.965 2.563 0 50 JFAA CCN(C[C@H](O)CN(CCc1ccccc1)S(=O)(=O)O)C[C@@H](O)COc1ccc(C(C)(C)C)cc1 239309341 HJVDSESDCWSWKY-BJKOFHAPSA-N 508.681 2.754 0 50 JFAA O=C1CCCn2cc(nn2)COc2c(Cl)cc(cc2Cl)CN2CCO[C@@H](CCN1)C2 1704315674 BFZNZIPNDQTKFT-INIZCTEOSA-N 454.358 2.665 0 50 JFAA CC1CCN(C(=O)Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)NC(C)C)CC3)c(=O)c3sccc32)CC1 1775953569 RKLAXCURICAMJF-WGSAOQKQSA-N 488.654 2.814 0 50 JFAA O=C1CC[C@H](N2Cc3cc(-n4cc(-c5cccc(NCc6ccco6)c5)nn4)ccc3C2=O)C(=O)N1 1875355296 GLDMHZRFAPKOML-QHCPKHFHSA-N 482.500 2.900 0 50 JFAA CC1(C)[C@H]2C[C@H](C(=O)N3Cc4ccccc4C[C@H]3CNC(=O)c3ccc4nnc(O)n4c3)C[C@H]21 1875360228 BWGPHDZRGWTXTK-XSDIEEQYSA-N 459.550 2.800 0 50 JFAA Cc1cc(I)ccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 1059023 OPDZSWUJFITLGZ-UHFFFAOYSA-N 488.303 2.733 0 50 JFAA C[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2890286 CZIJRSMWRCLKEX-OAHLLOKOSA-N 465.959 2.606 0 50 JFAA CCOc1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1 9245403 BAEDIIOYMWFLSE-UHFFFAOYSA-N 463.527 2.895 0 50 JFAA COC(=O)c1cccc(C(=O)N2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)NC3=O)CC2)c1 12202866 BCERUXKOAJOQIL-XMMPIXPASA-N 469.925 2.800 0 50 JFAA COc1cccc(OC)c1CNC(=O)c1sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c2c1C 12206933 CODLBJMCMVPQBX-AWEZNQCLSA-N 490.607 2.794 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2c(C)nn(C)c2Cl)CC3)CC1 12245039 WLHQIBZSZRBDLN-SFHVURJKSA-N 451.999 2.721 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 12294085 MQFSKYXSXUEZFP-YJADQXIJSA-N 492.553 2.732 0 50 JFAA CO[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21 13816333 BCGHHRAUZWOTNH-XNIJJKJLSA-N 485.846 2.641 0 50 JFAA in-vitro COc1cc(CO[C@H]2CN(C(=O)CSc3ccccn3)CC(=O)N(C(C)C)C2)cc(OC)c1 14533319 YERQJGZHWICFAZ-NRFANRHFSA-N 473.595 2.856 0 50 JFAA Cc1c(CN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)cnn1C 14744694 CRVQBCNEOJKAQY-UHFFFAOYSA-N 461.595 2.918 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)(c2ccccc2F)C1=O 14960287 ZSUBXGBRNFNCPN-AHKZPQOWSA-N 482.552 2.831 0 50 JFAA Cc1ccc(OCC(=O)N2CCN(c3cccc4c3C(=O)N(Cc3ccccn3)C4=O)CC2)cc1 14992044 LFDKAOAEYXLUMT-UHFFFAOYSA-N 470.529 2.914 0 50 JFAA CC(C)[C@H]1CN(C)CCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 15001641 RPLXEMKGRISWLO-GJZUVCINSA-N 466.557 2.606 0 50 JFAA CCCN1CCC(N2C[C@H](NCc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NCCOC)CC1 20118222 GNIDMYWDIFRJSC-IRLDBZIGSA-N 470.580 2.875 0 50 JFAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(Cc1ccc(CO)o1)CC2 20599527 IYNZREZSQNQAQJ-UHFFFAOYSA-N 470.497 2.539 0 50 JFAA CN(C)[C@@H]1CC[C@H](C(=O)N[C@@H](CC2CCOCC2)c2cn(-c3ccsc3C(=O)O)nn2)C1 1875355266 FOXGBOBEJNFIHD-BBWFWOEESA-N 461.588 2.731 0 50 JFAA COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC 2595983 BOQMKMYAQCBHSN-UHFFFAOYSA-N 493.563 2.595 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1cccc(OC)c1OCC 8452235 VRAVTNRYSYWXLL-FGGAIWKESA-N 494.569 2.911 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1ccccc1C(C)=O)CC2 11786648 IBYICUZNFHTKKB-UHFFFAOYSA-N 489.528 2.553 0 50 JFAA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)c1csc3c1CCCC3)CC2 12079446 BWTIHOAUDYCXBI-IERDGZPVSA-N 471.627 2.767 0 50 JFAA COc1cc(C[C@@]2(CCC(=O)N3CCN(C(=O)c4cccs4)CC3)CCC(=O)N2)ccc1F 12190250 QMNOLLRUBPOONA-DEOSSOPVSA-N 473.570 2.852 0 50 JFAA CCn1cc(CN2CCC([C@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)c(C)n1 12203911 OIOPWJWOVIHNFH-VWLOTQADSA-N 469.586 2.951 0 50 JFAA Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(CCCCO)cc2)cc1 12461991 DFEWRZGYFSSFOC-UHFFFAOYSA-N 457.534 2.966 0 50 JFAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCSC)NC(=O)OCc1ccccc1 12661571 NYDSWXAFGJGWAV-UXHICEINSA-N 460.552 2.641 0 50 JFAA biogenic COC(=O)c1cccc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@@H](OCC3CC3)C2)c1 14530474 YBNXCEMINAZHBC-HSZRJFAPSA-N 466.534 2.762 0 50 JFAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(C(=O)Cc3cccnc3)CC2=O)c1 14537713 DQWJZJBKGFQELO-HSZRJFAPSA-N 478.549 2.694 0 50 JFAA COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCCN3CCOCC3)c2N1 19894427 IPWIZRMRZOTCKV-WMZOPIPTSA-N 453.465 2.614 0 50 JFAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2ccc(OC)c(OCCc3ccc(OC)cc3)c2)c1O 253623970 WVTJLIRTXJMICS-GOSISDBHSA-N 496.516 2.925 0 50 JFAA biogenic COCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2Cl)C1=O 299769278 LKOJOTIVKHFGTH-AREMUKBSSA-N 483.996 2.718 0 50 JFAA CC(C)CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NCC3)c1 1875327810 MARBGPJELYCTDD-UHFFFAOYSA-N 480.384 2.922 0 50 JFAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(OC)cc1 876486 SLVKRPZVTRXFBA-UHFFFAOYSA-N 464.565 2.941 0 50 JFAA CN(C)CCN1C(=O)C[C@@](CC(=O)N(C)C[C@H]2Cc3ccccc3O2)(c2ccccc2Cl)C1=O 12160284 HCACUYDPWHJUFQ-BCHFMIIMSA-N 483.996 2.751 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3ccc(C)cc3C)C2)nn1 12190372 HPJGSLCQCYVSIQ-VWNXMTODSA-N 479.556 2.995 0 50 JFAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1 12468775 ZDAYBSLVLDJDCY-SJLPKXTDSA-N 453.465 2.614 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2c(C)noc2C)C3)cc1 14531062 VLMBORKTRLWKNM-UHFFFAOYSA-N 463.538 2.830 0 50 JFAA Cc1nonc1C(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(F)c2)C1 14746138 HTFWYFYYGAUSEZ-NRFANRHFSA-N 452.486 2.630 0 50 JFAA CCc1cccc(NC(=O)Cn2c(=O)c3c(C(=O)OC)cc(C)nc3n(-c3ccccc3)c2=O)c1 20213323 QELCFRFRSWOSAN-UHFFFAOYSA-N 472.501 2.844 0 50 JFAA CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 84616331 VWLXIXALPNYWFH-UXGQNDOZSA-N 490.637 2.984 0 50 JFAA biogenic,in-vitro COC(=O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 257348237 CQDUGLDCRQRYSF-NHYBFHPYSA-N 464.555 2.745 0 50 JFAA COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@@H](n3cnc4ccccc43)C2)c1 1875255258 VAECWFKHSZJTFM-QGZVFWFLSA-N 457.508 2.635 0 50 JFAA NC(=O)CC[C@@H](C(=O)N[C@H]1CCCc2c(C(=O)O)cccc21)n1cc(COCc2ccccc2)nn1 1875354434 VUKPMZJXRNXQQJ-GOTSBHOMSA-N 491.548 2.694 0 50 JFAA COc1ccc2cc(CNC(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)ccc2c1 1875387894 DCWLQADKNCCISO-SIKLNZKXSA-N 474.966 2.942 0 50 JFAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 654271 KRCNDFIDPIMOES-UHFFFAOYSA-N 467.385 2.541 0 50 JFAA COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)c1 980576 QTMSZTDZRLMLRR-JUTHHCEFSA-N 494.569 2.910 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)(c2ccccc2)C1=O 11789689 OXTKXZAPKSIGDU-AREMUKBSSA-N 466.582 2.761 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)CC1=CCCCC1)CC2 14998814 UFGCIECKZOQEFW-IBGZPJMESA-N 458.555 2.858 0 50 JFAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1 18219739 JFSYCKGWTMDASC-CQSZACIVSA-N 464.551 2.772 0 50 JFAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCCCN2CCOCC2)C3)c1C 20914888 FMQXQBIWNKZRIA-QGZVFWFLSA-N 470.595 2.596 0 50 JFAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2[C@H]2CCCCNC2=O)cc1 22358462 YVGHTFSLAMSKNA-PMACEKPBSA-N 466.563 2.695 0 50 JFAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc1OCC(N)=O 888090142 FCKOBLZNLACAIN-QFIPXVFZSA-N 460.490 2.901 0 50 JFAA CC[C@@H](C)NC(=O)[C@@H]1CSCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(O)nc2c1 1875258167 LLJJEFDJJBZTGJ-YJYMSZOUSA-N 470.526 2.660 0 50 JFAA COC(=O)CN1CCCC[C@@H](NC(=O)CCC(C)(c2ccc(O)cc2)c2ccc(O)cc2)C1=O 1875383405 SGEGVUWGLOOGEN-JOCHJYFZSA-N 468.550 2.854 0 50 JFAA CCCN(CCNC(=O)c1cccn(CC(C)C)c1=O)C(=O)c1cccc(-c2ncon2)c1 2325776630 DDQORTXDRMSSHI-UHFFFAOYSA-N 451.527 2.837 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCCC[C@@H]4c4nc5ccccc5o4)ccc3C2=O)C(=O)N1 2325896233 UNXHXQSGMZPRQP-WOJBJXKFSA-N 472.501 2.956 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccccc1 998542 KABZUQZQDJDIKE-LVSKKATPSA-N 450.516 2.513 0 50 JFAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1OC 2840934 LXDXGJFUNWGWNM-UHFFFAOYSA-N 490.319 2.568 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)N=C(O)N(c3ccc(Cl)cc3)C2=O)cc1 2867240 SUCLMCSWDCQQIJ-QGZVFWFLSA-N 490.847 2.796 0 50 JFAA COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC 9775705 DGJQRBKFLUAVJG-UHFFFAOYSA-N 458.540 2.627 0 50 JFAA O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 12375633 FGFALIDYGFSLQY-FQEVSTJZSA-N 451.951 2.981 0 50 JFAA O=S(=O)(NC[C@@H]1CCCO1)c1ccc2oc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3c2c1 12470476 FJHMZIIXSBMUHV-IYBDPMFKSA-N 494.591 2.501 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 14257364 NYHZVJPSEMATRA-VOSMRYOYSA-N 494.569 2.824 0 50 JFAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1cc3ccccc3o1)CC2 14540091 JLKDNYOGVBSFRH-IBGZPJMESA-N 479.581 2.688 0 50 JFAA COc1cc(CO[C@@H]2CN(C(=O)Cc3c(C)noc3C)CC(=O)N(C(C)C)C2)cc(OC)c1 14741517 FWANRPZNXMTNCG-OAQYLSRUSA-N 459.543 2.516 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCC(C)C)sc2c1CCN(C(=O)[C@@H]1Cc3ccccc3O1)C2 14976103 VJHZQKDPADPFMI-SFHVURJKSA-N 492.619 2.748 0 50 JFAA COCCn1cc(C(=O)NCCSC)c(=O)c(C(=O)NCC2(c3ccccc3)CCCC2)c1 14991391 JQBZGLUPVPKUTM-UHFFFAOYSA-N 471.623 2.829 0 50 JFAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(S(C)(=O)=O)CC1 16346129 QUOFFKMZNIPHIF-UHFFFAOYSA-N 467.638 2.790 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 245226373 UKUSYJSWBBJTPI-TXNPELCJSA-N 479.920 2.948 0 50 JFAA O=C(COc1ccc(CCN2C(=O)CCN(CCc3ccccc3F)C2=O)cc1)NC1CC1 1875316299 HFAIBCWNWDLRIW-UHFFFAOYSA-N 453.514 2.923 0 50 JFAA Cc1cc(CNc2ncccc2C(=O)N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)cc(N2CCCC2)n1 1875361242 UZCAOTSRVBXFHH-MDNUFGMLSA-N 475.597 2.763 0 50 JFAA Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)Nc1ccc(O)c(S(N)(=O)=O)c1 1875361970 JTZJOGWQQJSPHX-UHFFFAOYSA-N 465.329 2.857 0 50 JFAA CC(=O)N(c1ccc(Cl)cc1)c1nc(Cn2cc(Cn3cnc4c(N)ncnc43)nn2)cs1 1875387317 BQXKIOGZTVUHBW-UHFFFAOYSA-N 480.945 2.891 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 714453 SLKAKHWYWAKSMO-IYMWYRQMSA-N 462.527 2.835 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)cc2)cc1OC 1147766 YXZJQMHCYVDUJU-UHFFFAOYSA-N 483.546 2.945 0 50 JFAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1 3105607 YJRVJSAIFSKOJZ-ZDUSSCGKSA-N 460.585 2.739 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 6224878 UXRMMTGOKSLIHH-VVOOWDFBSA-N 493.585 2.989 0 50 JFAA COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1 9430566 AUHFJRHUXVOZHF-UHFFFAOYSA-N 491.591 2.566 0 50 JFAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2ccc3nccnc3c2)CC(=O)N(CCN(C)C)C1=O 11816182 CHBNNNMWQCGZBJ-MHZLTWQESA-N 473.577 2.545 0 50 JFAA CC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nc(C)cs1 245255000 DIAKWRLKJIMKDM-URLQWDBASA-N 496.630 3.161 0 50 JFAA COc1cc(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)[C@@H]3C2=NC(=O)N3C)cc(OC)c1OC 253470745 CHWOBDDXTVCWEE-JLTOFOAXSA-N 453.451 2.794 0 50 JFAA COc1ccc(OC)c(-c2ccc(C(=O)N3CCCC[C@H]3CO)c(N3CCN(C)CC3)n2)c1 299758828 QGUGRFYXJIGRRZ-SFHVURJKSA-N 454.571 2.505 0 50 JFAA CN(Cc1ccc(OC2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)cc1)Cc1cnn(C)c1 299767251 QDQRBCVDVCCCNR-UHFFFAOYSA-N 486.576 2.744 0 50 JFAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1ccccc1)CCCNC(=O)[C@@H](C)NC2=O 1704342060 DVIHMJZODMEDAQ-OAQYLSRUSA-N 490.608 2.696 0 50 JFAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4ccnc5c4nnn5C)cc3C)cnc2c1 1875328919 SGXZNPYLTJTRIL-UHFFFAOYSA-N 456.466 2.833 0 50 JFAA O=C(NCc1cn(-c2ccc(C(=O)N3CCC(C(=O)O)CC3)nc2)nn1)Nc1ccc(Cl)cc1 1875354275 SOXRAJQOYMVHFZ-UHFFFAOYSA-N 483.916 2.574 0 50 JFAA NS(=O)(=O)c1ccc(NC2=NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 1797437 UNQPRQIHRWWBGD-AWEZNQCLSA-N 483.369 2.535 0 50 JFAA COc1cc(C=O)cc(I)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 2142326 UKIDMGOHIARBGD-UHFFFAOYSA-N 475.260 2.838 0 50 JFAA COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1 9933418 BZNQTZGIPXMNFE-UHFFFAOYSA-N 472.611 2.629 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccn4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 12079834 QFHGITOIERIVCJ-HHHXNRCGSA-N 476.577 2.768 0 50 JFAA O=C(c1cccc(F)c1F)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14743492 UDYNBTJRSQTLOW-UHFFFAOYSA-N 466.488 2.881 0 50 JFAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)[C@@H]2CCOC2)CC3)c1 14988669 NBCZBFLGQNPIEI-CTNGQTDRSA-N 453.587 2.833 0 50 JFAA Cc1cc(=O)c(C(=O)NCc2nccs2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 14995631 NGCSFJYAUOZRTK-UHFFFAOYSA-N 484.597 2.995 0 50 JFAA O=C1C[C@H](N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(I)cc1 19832331 YPCPABKZDPONKG-SFHVURJKSA-N 461.303 2.745 0 50 JFAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3[nH]nnc3C)C[C@@H]1NC(=O)CC2 952862730 DEIKVZJPKBIZKD-LEWJYISDSA-N 491.548 2.776 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 1349120228 DGYCATCCEPGVBB-OAHLLOKOSA-N 454.980 2.527 0 50 JFAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC[C@H](CO)Cc3ccccc3)cn2)CC1 1875326803 NEDITPHUVOZMTN-LJQANCHMSA-N 470.574 2.506 0 50 JFAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)NS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)C2)c1 2325827651 MDQHPNRBMKDUJL-KRWDZBQOSA-N 483.590 2.890 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1 655406 ADTJGAOQUXMTDR-VLOXRPPESA-N 464.543 2.816 0 50 JFAA Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NCc3ccccc3)sc2c1 2162819 XEPRTPFVNNZQKB-UHFFFAOYSA-N 485.620 2.959 0 50 JFAA CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I 8564968 YUOINRZEHLBTGQ-RIYZIHGNSA-N 450.232 2.537 0 50 JFAA COc1ccccc1/C=C/CN1CCc2nnc([C@@H](NC(=O)[C@@H]3CCOC3)C(C)C)n2CC1 11839141 FQVLELOTJWUMOB-IPXVJXLASA-N 453.587 2.708 0 50 JFAA C[C@@H](NC(=O)C1CCN(C)CC1)c1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2 11967270 MGIFWPLUSYHJLL-MRXNPFEDSA-N 464.536 2.874 0 50 JFAA O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)Nc1ccc(C(=O)N2CCCCC2)cc1 12429011 KRCVBAVTENPZJM-UHFFFAOYSA-N 466.523 2.748 0 50 JFAA O=C1CN(C(=O)c2cc[n+]([O-])cc2)C[C@@H](OCc2cccc(F)c2)CN1CCc1ccccc1 14534314 WJPDIYLUMUPVIQ-DEOSSOPVSA-N 463.509 2.572 0 50 JFAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(Cc1cnn(C)c1C)CC2 19839921 JENNQLNOGNUTQL-UHFFFAOYSA-N 464.566 2.747 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(Cc1ccc(F)c(F)c1)CC2 20599152 JZKOZFSZQJSXSR-UHFFFAOYSA-N 474.533 2.922 0 50 JFAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1cccc(O)c1)CC2 23340378 BEFOFBRFYKOPET-UHFFFAOYSA-N 463.534 2.805 0 50 JFAA Cc1nccn1-c1cc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)ncn1 67612881 ZWGKZOBKGRDSIX-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 229561179 YMZFMZIYCGASAI-RYUVBPIJSA-N 488.968 2.855 0 50 JFAA CSCCCCC(=O)N1CCC[C@H](CS(=O)(=O)NC(=O)CCc2c(C)noc2Cl)C1 1875342149 ACTHVPNXFWPKJW-HNNXBMFYSA-N 480.052 2.787 0 50 JFAA Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC(N)=O 645295 PARZSDKPSFNTDO-UHFFFAOYSA-N 451.976 2.640 0 50 JFAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1 1115874 NNFZONXIHMVEBU-UHFFFAOYSA-N 453.973 2.796 0 50 JFAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@H]3C(=O)OC)c21 15008814 NBVRXPAEJQBYRF-FQEVSTJZSA-N 456.543 2.979 0 50 JFAA O=C(NCCCO)/C(=C\c1ccccc1)NC(=O)c1ccccc1I 16193593 QIAAQEQDELDKGT-GHRIWEEISA-N 450.276 2.561 0 50 JFAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2 20211009 NUMZZHLEPOCSOF-UHFFFAOYSA-N 465.525 2.993 0 50 JFAA CCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc23)CC1 245255053 FBKKLGNUIYPGHR-FVJLSDCUSA-N 454.527 2.537 0 50 JFAA Cc1ccc(F)cc1-c1n[nH]c(=NC(=O)N[C@@H](C)CCNS(=O)(=O)c2ccccc2)s1 1875308890 GLCPRTAWUUMFJZ-AWEZNQCLSA-N 463.560 2.953 0 50 JFAA O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)NC[C@H](O)c2ccc(Cl)c(Cl)c2)cc1 1875326589 MTMHWOXGSZIFOG-KRWDZBQOSA-N 494.335 2.729 0 50 JFAA COCCNS(=O)(=O)c1cc(NC(=O)NC[C@@H](O)c2ccc(Cl)c(Cl)c2)ccc1OC 1875327138 RULLQQLGEMFDST-MRXNPFEDSA-N 492.381 2.782 0 50 JFAA C[C@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 1875361880 GQVAMSOTAAJKKS-OAHLLOKOSA-N 498.586 2.728 0 50 JFAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3C2=O)C(=O)N1 2325886565 AQTSHJBTGABXQC-KRWDZBQOSA-N 476.411 2.668 0 50 JFAA COc1ccc(OC)c(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 1141969 ATAKJDWOUDKRLT-UHFFFAOYSA-N 482.002 2.780 0 50 JFAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(Cc1cccc(OC)c1)CC2 12201415 JZXGQHDURVRTMW-UHFFFAOYSA-N 469.582 2.567 0 50 JFAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCN1CCOCC1)Nc1ccc(F)cc1 19809434 GFWQZMKOVTUOIO-FQEVSTJZSA-N 474.533 2.628 0 50 JFAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 252693391 DGDKMQYUFRQYMX-XSLAGTTESA-N 485.647 2.631 0 50 JFAA biogenic COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc4[nH]ccc4n3)no2)CC1 2325850430 YMARLHGXQACXFD-UHFFFAOYSA-N 467.507 2.968 0 50 JFAA CCOc1ccc(N([C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1 1147284 CFJDMWNOGGFTRH-KRWDZBQOSA-N 472.567 2.676 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)C2 12128214 NTKFGHOKCQYKFA-IBGZPJMESA-N 468.579 2.927 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)C3CCCCC3)CC2)c1)C[C@@H]1CCC(=O)N1 12134915 NZCQZUBOQRQJOE-QHCPKHFHSA-N 456.631 2.500 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CCc1cccc(OC)c1)CC2 12185006 UEFYCWSDVWYRIB-UHFFFAOYSA-N 491.544 2.635 0 50 JFAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1c(C)cc(C)cc1C)c(=O)n2C 12410720 ZVJLNTVVBBNGQX-UHFFFAOYSA-N 464.522 2.713 0 50 JFAA CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 13576317 MYEOYKZZXVEOKL-UHFFFAOYSA-N 487.398 2.524 0 50 JFAA CC[C@@]1(C2CCN(Cc3cccc(OCCO)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 14884213 VCOGEVWWFVRPHO-MHZLTWQESA-N 495.576 2.899 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)C(=O)CC(C)C)CC2)C1=O 14989824 TZIBMRVVNHGLQS-DEOSSOPVSA-N 477.989 2.673 0 50 JFAA CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2cccs2)S1 16393184 JWAUOKWFJJYEMK-DPCFLFMUSA-N 474.585 2.608 0 50 JFAA CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 18516586 WHBIGIKBNXZKFE-UHFFFAOYSA-N 456.572 2.717 0 50 JFAA biogenic,fda O=C1C[C@H](N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(I)cc1 96300829 QOAZIGSWVVDBGA-SFHVURJKSA-N 479.293 2.884 0 50 JFAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2[nH]nc4c2CCCC4)C3)o1 299766793 LGZCGLJZBHGHMZ-UHFFFAOYSA-N 463.538 2.860 0 50 JFAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)[C@H](c2cccnc2)N2CCOCC2)C3)n1 299785740 RTLHQTLGOJIODF-CYFREDJKSA-N 477.540 2.788 0 50 JFAA C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N(C)CCN(C)C(=O)[C@@H](C)N1C(=C)c2ccccc2C1=O 917336588 CQKBUPHPCKREFR-WOJBJXKFSA-N 486.572 2.934 0 50 JFAA COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)c1 1131619 XQJNDIFOVBRCFP-UHFFFAOYSA-N 499.321 2.823 0 50 JFAA CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)C(=O)c3ccccc32)sc2c1CCCC2 2750988 GMCWFSQAALXPNW-UHFFFAOYSA-N 470.503 2.515 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CC(=O)N(CCN(C)C)C2=O)c1 11816271 WLVSQZKKFWHGEU-DCFHFQCYSA-N 481.568 2.799 0 50 JFAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)CC2 12202055 VUPZOBHRRWWTGH-SAIGTISXSA-N 496.633 2.655 0 50 JFAA COc1ccccc1C(=O)N1CCN(C(=O)COc2ccc(N(C)Cc3ccc(F)cc3)nn2)CC1 12245933 GONSXJGULCICEV-UHFFFAOYSA-N 493.539 2.624 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 13739344 OEIRDLQGWARMEU-UBXANZILSA-N 452.507 2.946 0 50 JFAA CCCCc1nc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)c[nH]1 14537744 ZNRSTQOESLCUME-HSZRJFAPSA-N 455.603 2.804 0 50 JFAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O 245237716 SHTJWOVRUQXQMA-LLGFUMIMSA-N 474.579 2.968 0 50 JFAA C[C@@H](CNC(=O)c1cnn(C)c1Cc1ccccc1)n1cc(C2(O)CCC(F)(F)CC2)nn1 1875357917 BQUUGJUWANKLEG-INIZCTEOSA-N 458.513 2.990 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)Cc1ccccc1F)CC2 11813516 JRIQGLPBZVEIKB-UHFFFAOYSA-N 469.538 2.615 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2cccn2-c2ccccn2)CC3)CC1 12244419 XSDFZWWBGMILHU-NRFANRHFSA-N 451.571 2.775 0 50 JFAA Cc1nn(C)cc1CN1CCC2(CC1)C(=O)N(CCCN(C)C)C(=O)N2CCc1ccccc1 14537969 ZIFCSUKLGQQYPW-UHFFFAOYSA-N 466.630 2.522 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1cccc(F)c1F)CC2 14881689 PEMMJHKQXRPNLD-KRWDZBQOSA-N 462.493 2.919 0 50 JFAA COc1ccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC 15441298 XHADKAZGMUCQAK-UHFFFAOYSA-N 473.529 2.911 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 15659623 XNNICRFUICUXQO-ZRELAVNMSA-N 480.542 2.521 0 50 JFAA O=c1c(-c2ccc(I)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1 16475279 CJFKETHNGUMBCL-UHFFFAOYSA-N 471.254 2.930 0 50 JFAA COc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccccc3Cl)C3=C2COC3=O)c(OC)c1 169758016 LALFYEZHRNJUJM-FQEVSTJZSA-N 457.870 2.873 0 50 JFAA COc1ccc2c(C)c(CC(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)c(=O)oc2c1OC 206241636 SRMNAUDTTQNNHU-LJQANCHMSA-N 491.500 2.857 0 50 JFAA 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)Nc1ccc(F)cc1 239274933 AYRFEZHRCJJRFE-RYAQRBBLSA-N 488.515 2.972 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)sc(C)c1C 248336523 ORYPYSWFPIWMNC-KULRPLDZSA-N 479.558 2.891 0 50 JFAA Cc1cccc(N2C(=O)N[C@H](CCC(=O)OCc3nnnn3-c3ccc(C(F)(F)F)cc3)C2=O)c1 730864313 KGBYMGIJPOMJSN-QGZVFWFLSA-N 488.426 2.938 0 50 JFAA O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)/N=c1/sccn1Cc1cccc2ccccc12 1875309160 VIZGAEPNBFXYQB-MMTBTBDKSA-N 461.543 2.731 0 50 JFAA CCOC(=O)[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O 11869303 RJPJKRBIPJHUMB-FQRUVTKNSA-N 470.566 2.969 0 50 JFAA CC(C)OCCCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12208406 UFYRJEFTLDONLD-OAQYLSRUSA-N 487.572 2.684 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O 15000337 WEOUHVDAJLFCIG-CPJSRVTESA-N 456.539 2.579 0 50 JFAA COc1cc(C)c(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc1C 20600092 PNKSRPDEYNGUFK-UHFFFAOYSA-N 493.608 2.557 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 409415287 ZBYYTIDQSBSCBV-RJGXRXQPSA-N 470.614 2.627 0 50 JFAA biogenic COc1ccccc1[C@H](CNC(=O)Cc1ncc(Cl)s1)NC(=O)Cn1cc(Cl)cn1 1875340522 GQQUAYPTISCYOH-AWEZNQCLSA-N 468.366 2.871 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2303468 SQCJSPIJQQSVFJ-QCHPHUCNSA-N 494.569 2.824 0 50 JFAA Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1cc(Br)cn1 2779299 NPFWHKWMSRPGAE-UHFFFAOYSA-N 459.064 2.981 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCc1ccc(F)cc1F)CC3 15001731 COIZYSIZNHSIHC-QGZVFWFLSA-N 460.550 2.716 0 50 JFAA CCOC(=O)[C@@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@@H](C)O 16676012 SYOXGLFPQKTXAY-HLDAZAILSA-N 475.339 2.649 0 50 JFAA COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5cccnc5)cc4)CC3)C2=O)cc1 18265559 WYRKRHMJHZIESP-DEOSSOPVSA-N 470.529 2.775 0 50 JFAA O=C(CCc1cccnc1)NCc1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2 20779773 XSBPLIAQYXVDFR-UHFFFAOYSA-N 458.488 2.999 0 50 JFAA CN1CCN(C(=O)COCCN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)CC1 110820425 RAQAGCXDLYYVSR-SANMLTNESA-N 471.045 2.838 0 50 JFAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)[C@@H](C)O 239305992 GHCVLHGJWDFNIU-YSMZNFCWSA-N 724.811 2.985 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)sc(C)c1C 252517638 NRXWGMOHUSCFRG-LIMQYEAOSA-N 479.558 2.891 0 50 JFAA CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 253415039 PHWJXCIKCWQDSF-LQOIVRHRSA-N 499.614 2.616 0 50 JFAA CC(=O)O[C@@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OC(C)=O 334161008 QTSZWYOTKCLXFE-WFGFEZODSA-N 470.474 2.971 0 50 JFAA CN(C)c1n[nH]c(CNC(=O)Nc2cc(C(F)(F)F)ccc2I)n1 2325825015 ZOGWZACACZPFIQ-UHFFFAOYSA-N 454.194 2.816 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1 1752141 ZWGHUSCVDQBZJC-OQLLNIDSSA-N 496.364 2.772 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)C1(C)CCCCC1)CC2 11996128 MIJJNNBUKWEROB-UHFFFAOYSA-N 453.539 2.964 0 50 JFAA Cc1nc(N2CCC[C@H](C(=O)N(C)C[C@@H](O)c3ccccc3)C2)nc2cc(S(C)(=O)=O)ccc12 12040886 ZYTRVNMPDGARHT-WMZHIEFXSA-N 482.606 2.750 0 50 JFAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(Cc1cccc3c1OCO3)CC2 14743501 JTEIODGKSUKTEK-UHFFFAOYSA-N 451.552 2.967 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)CCc1cccs1)CC2 14978256 XFTAIXJMLAIOIZ-QGZVFWFLSA-N 474.579 2.662 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(C/C=C/c3ccccc3)C2)nn1 14995568 ONVMJXRAEZDKCW-USUZYHNNSA-N 451.552 2.771 0 50 JFAA CN1C(=O)C[C@@](CC(=O)N2CCN(c3ncccn3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 14997417 QTJSRDFTPRBXHO-HHHXNRCGSA-N 469.545 2.509 0 50 JFAA CCOC(=O)c1c(C)n(C[C@H](O)CN2CCOCC2)c2cc(Br)c(OC)cc12 19858008 YUSYRDPYBOFPQQ-CQSZACIVSA-N 455.349 2.591 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2nc(-c3ccncc3)no2)c2c(O)n3ccccc3nc2=O)cc1 1776111627 HZRFYPNNDJZBOX-LJQANCHMSA-N 498.499 2.692 0 50 JFAA COC(=O)c1c(C)cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc1C 2325776669 JEFVUWQAVXPADG-UHFFFAOYSA-N 477.447 2.797 0 50 JFAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ncc(C)s1 2143473 MSNGEGHYTCEOEZ-UHFFFAOYSA-N 460.585 2.661 0 50 JFAA CC(=O)N[C@H](Cc1ccccc1)C(=O)OCC(=O)c1cccc(I)c1 2991965 RCVYYMMNJWCMPM-QGZVFWFLSA-N 451.260 2.765 0 50 JFAA O=C(COc1ccc(N2CCN(C3CCCCC3)CC2)nn1)N1CCC[C@@H](OCc2ccccn2)C1 11786333 AOEZKJYICTYXMZ-XMMPIXPASA-N 494.640 2.913 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)CC1 12207927 IYGITLFCPCEKDV-HHHXNRCGSA-N 477.561 2.883 0 50 JFAA CCOC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)N2CCOCC2)c1C 12413651 NXEIJTHAXSVGNX-UHFFFAOYSA-N 462.524 2.732 0 50 JFAA O=C1CN(C(=O)c2cn3ccccc3n2)C[C@@H](OCc2ccccn2)CN1Cc1ccccc1 14531245 ROPZUTPIRUQROR-QFIPXVFZSA-N 455.518 2.799 0 50 JFAA Cc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 14983312 CGTYDAHHBMJBSO-MHECFPHRSA-N 478.597 2.545 0 50 JFAA Cn1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(C3CC3)nc21 20606971 CTTMZJOYDQUJAA-UHFFFAOYSA-N 459.959 2.646 0 50 JFAA COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)sc1C 170625533 URJFADXUDCMSSC-ZDUSSCGKSA-N 450.904 2.731 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1Cc1ccccc1 229629740 DFFMFVYYJCWRFH-LVBDUCALSA-N 466.335 2.876 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2csc(NC(C)=O)n2)CC1 241316989 LWROJEFOLWPCSW-AHRSYUTCSA-N 461.632 2.818 0 50 JFAA Cc1cc(C(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2c(C)n[nH]c2n1 1775986983 HPBZYAMVLSJXHL-UHFFFAOYSA-N 472.343 2.701 0 50 JFAA O=C(N[C@@H](C(=O)O)c1cccc(I)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 2325877200 MIGNNPUIGPVBTO-MAUKXSAKSA-N 478.286 2.582 0 50 JFAA O=C1CC[C@H](N2Cc3cc(CNS(=O)(=O)c4ccccc4-c4ccccc4)ccc3C2=O)C(=O)N1 2325887193 XMUIGEVWFJMGAW-QFIPXVFZSA-N 489.553 2.593 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 13799381 SPLPGNKSPDLDRP-SRKIZSPNSA-N 468.531 2.717 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCC(C)=O)C2)c1 14532793 CEYWFPOXEHYPKQ-DEOSSOPVSA-N 452.551 2.863 0 50 JFAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 14744790 IBJYAUXGENGOPZ-XZOQPEGZSA-N 496.036 2.970 0 50 JFAA CC(=O)Nc1ccc(CN2CCc3c(c(C(=O)N[C@@H](C)c4ccccc4)nn3CCO)C2)cc1 14749871 WZAQCUCEHSJDHY-SFHVURJKSA-N 461.566 2.883 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(OC)c(C)c2OC)CC3)cc1 20118149 SNMKTLLDZBBPRZ-UHFFFAOYSA-N 479.581 2.643 0 50 JFAA CCc1c(C)sc(NC(=S)NNS(=O)(=O)c2ccc(OC)c(OC)c2)c1C(=O)OC 20191507 UDUFTBZSWHRTQC-UHFFFAOYSA-N 473.598 2.603 0 50 JFAA CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccccc3Cl)C3=C2COC3=O)cc1 169758065 QPUIFDYBHMRHLE-HXUWFJFHSA-N 454.870 2.814 0 50 JFAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccco5)CC4)c3CO2)cc1 169758882 LQOAXVYUTDFMCX-JOCHJYFZSA-N 464.522 2.925 0 50 JFAA COC(=O)C[C@H](c1cccnc1S(=O)(=O)c1ccc(C)cc1)c1c(O)ncc(C(=O)OC)c1O 252507314 WGVWEIRCCZPOKL-MRXNPFEDSA-N 486.502 2.511 0 50 JFAA Cn1cnnc1[C@@H]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 1875308889 GHMABMRDRVLUQL-VWNXMTODSA-N 489.601 2.874 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1Cl 1216090 XJDOBJQEZUGGHO-JZVSFUAJSA-N 468.918 2.790 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1 2883181 ZTMMRJRFRITHFS-LBPRGKRZSA-N 468.915 2.706 0 50 JFAA CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2 11996322 CQKLRDWQBZAUOQ-QHCPKHFHSA-N 462.554 2.630 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@H](C)CC[C@H]3CCCO3)CC2=O)cc1 241720904 QTGLRUGISHLXQE-QWFCFKBJSA-N 465.616 2.534 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 241965735 UVFOIWQBINBUDZ-BWAGFHJFSA-N 493.670 2.968 0 50 JFAA CC(=O)O[C@]12C[C@H]3[C@@H]([C@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 252320666 KGCLMHWKCYITGG-JULSDVOESA-N 498.580 2.526 0 50 JFAA biogenic O=C([C@H]1CSCN1C(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)N1CCSCC1 494319663 QOZSGWUOUIVYIC-MRXNPFEDSA-N 483.662 2.639 0 50 JFAA Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)nnc12 919439976 UXXCMMVLBCSXRG-QFIPXVFZSA-N 495.495 2.880 0 50 JFAA C[C@]1(c2cccc(CNC(=O)NCc3cc(-c4ccc(F)cc4F)on3)c2)NC(=O)NC1=O 1221679091 UFIFRZROYADJHR-JOCHJYFZSA-N 455.421 2.674 0 50 JFAA CC[C@H](C)[C@@H](NC(=O)CSc1nnc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)o1)C(=O)OC 1875310438 PKXRCAMWMVFDAN-OFQRWUPVSA-N 470.592 2.980 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 627838 GRPSDVHXEMPTIS-CVGPFBNFSA-N 494.569 2.824 0 50 JFAA CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cn1 2800705 LMFBQEKWVQCKKC-AUSRIQQSSA-N 485.569 2.541 0 50 JFAA COc1ccc(CCN[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 8927486 DXAJCCQWIIKAGY-KRWDZBQOSA-N 450.276 2.764 0 50 JFAA CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 11784507 SWJIDCQGOWXLLI-NDEPHWFRSA-N 485.588 2.972 0 50 JFAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)c1cn3ccccc3n1)CC2 12151011 YSCIRFGZKNUMQK-UHFFFAOYSA-N 478.530 2.622 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(CCc3ccccc3)CC2)C1=O 14531869 YZTCBVPHHCJPFO-UHFFFAOYSA-N 479.577 2.752 0 50 JFAA Cc1csc(-c2cc(C(=O)N3CC[C@H](N(C)C)C3)cc(S(=O)(=O)N3CCOCC3)c2)c1 14747070 NVAXIRYZUKRCNQ-IBGZPJMESA-N 463.625 2.521 0 50 JFAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccccc2)cc1 15798990 UUTDIFBMUGQHKU-LJQANCHMSA-N 454.552 2.967 0 50 JFAA Cc1ccc(C[C@@]2(CCC(=O)NC[C@H](c3cccnc3)N3CCOCC3)CCC(=O)N2)cc1 19607033 NXLGWAJFBWKBLW-ZEQKJWHPSA-N 450.583 2.551 0 50 JFAA O=C1[C@@H]2NN=C(C(=O)C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)[C@@H]2C(=O)N1c1cccc(F)c1 245239719 AALUWDMKNUWDCE-NVLKWXTJSA-N 474.330 2.946 0 50 JFAA COc1ccc(-c2nn3ccn(Cc4nc(Cc5cccc(F)c5)no4)c(=O)c3c2CO)cc1 263619074 WTEDXICAEWCVHB-UHFFFAOYSA-N 461.453 2.825 0 50 JFAA O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCC(CN3C(=O)c4ccccc4C3=O)CC2)C1 1321254420 PLGSVCYGRMGFEW-FQEVSTJZSA-N 499.571 2.950 0 50 JFAA O=C(Nc1ccc(N2CCOCC2=O)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 1875353595 ZCORKGJWHCRBOS-UHFFFAOYSA-N 458.946 2.932 0 50 JFAA O=C1C(=CN[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(Br)cc1 2082941843 GAIOOVXFWPKVPE-AWEZNQCLSA-N 461.337 2.754 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1 1200447 JWDWOYCODKEUDH-PZHBDVNGSA-N 461.543 2.757 0 50 JFAA COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)c1 8592627 DSLQBVWHFIWHNF-MRXNPFEDSA-N 456.564 2.863 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789553 POPCSXIKUOEBRN-OSPHWJPCSA-N 453.543 2.685 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(c2ccccc2OC)C1=O 12052133 IQNJAGIYIBTSQJ-BCHFMIIMSA-N 468.525 2.884 0 50 JFAA Cc1ccn(CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)CCOc3ccccc3)C2)n1 12152160 BLWHOXPWEMRNLI-UHFFFAOYSA-N 461.566 2.955 0 50 JFAA CN1CCCCC[C@@H]1C(=O)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 20601357 BSNJJAWMKPDKEV-AREMUKBSSA-N 477.653 2.995 0 50 JFAA O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@@H]12 238923868 PTVVBLNROMZEGB-DYRSWFOPSA-N 488.562 2.914 0 50 JFAA CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 252694068 HVGCUVAUEAVLRK-MKXGPGLRSA-N 467.607 2.924 0 50 JFAA biogenic Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)[C@@H](c2cccnc2)N2CCOCC2)C3)n1 299785760 RTLHQTLGOJIODF-YADARESESA-N 477.540 2.788 0 50 JFAA O=C(NC[C@H]1[C@H]2CCC[C@H]1N(c1nc(O)c3ccccc3n1)C2)[C@H]1CC(c2cccnc2)=NO1 1875359423 CSMHTCBTHCYNJD-FBRLZHCOSA-N 458.522 2.645 0 50 JFAA CCc1[nH]nc(C(=O)N2C[C@H](NC(=O)[C@H]3CCCc4c[nH]nc43)CC3(CCOCC3)C2)c1Cl 2325805022 KAFYKERHZSHAAC-CVEARBPZSA-N 474.993 2.596 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 845884 LOPNUMAHPVKTCT-JKALPCAWSA-N 470.572 2.877 0 50 JFAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2C1=O 4149985 JCTDAGZZJXJRLD-LBPRGKRZSA-N 456.505 2.567 0 50 JFAA CCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11782851 JTPBLOZUAKQJRB-PXDATVDWSA-N 453.514 2.835 0 50 JFAA O=C(Cc1ccc(F)c(F)c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11881600 OSLUUKOIKDRSET-NIYFSFCBSA-N 498.530 2.767 0 50 JFAA CN1CCCC[C@@H]1C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12152031 SZQHJLSUXTTZLS-GJZUVCINSA-N 495.649 2.856 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(C(=O)c1cncs1)C2 12183106 OMEBDCOVILGGKZ-UHFFFAOYSA-N 491.616 2.711 0 50 JFAA COc1cc(C(=O)NCCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 13985767 SDVKQHJBETWPBD-UHFFFAOYSA-N 476.526 2.678 0 50 JFAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(Cc2c[nH]c4ccccc24)CC3)CCN1 14539890 QGVOHAYLLRAXGB-UHFFFAOYSA-N 468.561 2.543 0 50 JFAA O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12 14731377 BMMFRBVUTDDBNF-ZJOUEHCJSA-N 450.539 2.749 0 50 JFAA CCS(=O)(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1 18271338 OWBZSBMOJAPXAE-FQEVSTJZSA-N 495.523 2.953 0 50 JFAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCCC1 22542243 JZSKARBFDBRTPX-UHFFFAOYSA-N 471.579 2.894 0 50 JFAA COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O)cc(OC)c3[C@]2(O)[C@@H]1O 95554145 HYLOONIBWUNKDH-PXIJUOARSA-N 478.497 2.832 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl 170624511 VRZZHQGXKJMIHY-CQSZACIVSA-N 482.368 2.915 0 50 JFAA COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc(OC)c1OC 245226409 VVTHMNLMKPXMCH-UOMSLYCOSA-N 497.935 2.797 0 50 JFAA CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n12 1775964691 LZNSQADIXDQQRT-GTJAXGIVSA-N 456.527 2.665 0 50 JFAA Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O 625460 RVQSZNISINZQRR-UHFFFAOYSA-N 469.954 2.866 0 50 JFAA COc1cccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 653004 DQJDAQLRQTUDNW-UHFFFAOYSA-N 460.293 2.705 0 50 JFAA O=C(NCCO)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1I 2827982 GXBCLYQVFVGDQC-LFIBNONCSA-N 470.694 2.824 0 50 JFAA O[C@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 4100781 IXMGEOOZRLCUTD-OGUPRHQYSA-N 450.531 2.839 0 50 JFAA O=C1NC(=O)[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)N1 11783233 ZGXJMNHEWDFOGM-AREMUKBSSA-N 496.995 2.850 0 50 JFAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)CN2C(=O)c4ccccc4C2=O)CCO3)C1 12213319 JIISJKDBLKCIHZ-FQEVSTJZSA-N 477.561 2.562 0 50 JFAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C2CCSCC2)CC3)cc1 14954902 ZKWFBKVAWCDTOA-UHFFFAOYSA-N 457.596 2.549 0 50 JFAA Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cc1 20608523 WKLWLRCQDUFCJY-NRFANRHFSA-N 459.587 2.879 0 50 JFAA CC(=O)O[C@@]12C[C@H]3[C@@H]([C@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 252320663 KGCLMHWKCYITGG-JSKWZJGISA-N 498.580 2.526 0 50 JFAA biogenic COc1ccc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)n3ccccc3nc2=O)cc1 1848443047 SYMOOTCSLJHCSW-OAQYLSRUSA-N 459.502 2.995 0 50 JFAA O=C(O)c1cc(S(=O)(=O)Nc2ccc(OCCO)cc2)cc(Br)c1Cl 1875322836 JZQNLZYUZBOIBE-UHFFFAOYSA-N 450.694 2.973 0 50 JFAA CCC[C@H](NC(=O)N1CCC(O)(C2(C(=O)OC)CCC2)CC1)C(=O)N1CCc2sccc2C1 1875334063 WPMZWFJVWSHDJN-SFHVURJKSA-N 477.627 2.681 0 50 JFAA COCC[C@@]1(NC(=O)c2cc3c(cc2F)NC(=O)CC3)CCN(C(=O)c2coc(C(F)F)n2)C1 2325876561 ZKQHZXHIXQTVAW-QFIPXVFZSA-N 480.443 2.687 0 50 JFAA COc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)NC3=O)CC2)c(OC)c1OC 12052349 CZABYSRINNAMIV-SANMLTNESA-N 481.549 2.776 0 50 JFAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3cccnc3)CC2)C1=O 14733472 ZDFGLNPGXRMWST-UHFFFAOYSA-N 452.555 2.578 0 50 JFAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN([C@@H](C)CCn3cccn3)C2)c1 14754288 FUFGMXUZOUZSMM-SQJMNOBHSA-N 463.582 2.995 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(OC)cc1 263586137 QOEFAUQEHOMKAN-FDHFVPJWSA-N 457.615 2.954 0 50 JFAA biogenic CC(C)CN1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)N2CCN(c3ccc(F)cc3)CC2)C1 299788449 SHZOJYKCFAVSRP-WIOPSUGQSA-N 460.638 2.933 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1 409415067 SGKZWJVNABJJHL-KSEOMHKRSA-N 456.587 2.619 0 50 JFAA CCOc1ccc(-c2nn3c([C@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1OCC 951727060 XALNCABAAOMJHK-AWEZNQCLSA-N 451.574 2.789 0 50 JFAA CCOc1cc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OC(C)=O 2285507 LWDBMUCDIDFULC-UDWIEESQSA-N 465.487 2.615 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccccc3F)C2)(c2ccccc2OC)C1=O 12158155 VQYOQYVZWRQRPP-DWXRJYCRSA-N 468.525 2.884 0 50 JFAA COC[C@@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 12453814 VHFCRCWBGRLWCN-KBMIEXCESA-N 453.514 2.693 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3cccc(OC)c3OC)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14881948 QPABMSPMWPMGQH-IQGLISFBSA-N 473.570 2.826 0 50 JFAA COC(=O)[C@@H](NC(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O)c1ccccc1 14977848 XKZJNLWZLZNYRO-NRFANRHFSA-N 451.523 2.890 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2c[nH]nc2-c2ccccc2)CC3)CC1 14984526 ZHEUMDZLQXMWPP-OAQYLSRUSA-N 451.571 2.980 0 50 JFAA Cc1ccc(CNC(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NCCc3ccccc3)c2=O)o1 14994530 OMAFJDBAFCPQRL-OAQYLSRUSA-N 463.534 2.831 0 50 JFAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N1CCC(c2ccncc2)CC1 299762827 YRYCONVWMDAJDQ-MHZLTWQESA-N 471.561 2.771 0 50 JFAA Cc1c(C(=O)NCc2ccc(CN(C)C(=O)C[C@@]3(O)CCCN(C)C3)cc2)noc1C1CC1 1875359604 KPYZWHNBEQKQLX-VWLOTQADSA-N 454.571 2.596 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c(CC3CC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387172 SDODAQDLQKQVJW-UHFFFAOYSA-N 465.579 2.907 0 50 JFAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 667386 HPBFLCLEDLZSCJ-UHFFFAOYSA-N 486.015 2.838 0 50 JFAA CCN1CCC[C@H](C(=O)N2CCc3c(C(=O)OC)c(OCCCc4ccccc4)cc(=O)n3CC2)C1 11787541 YFINTJPDOYFUOF-QFIPXVFZSA-N 495.620 2.763 0 50 JFAA O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2)[C@H]1CCCO1 14988139 BEYLLMPSJNONTL-XMMPIXPASA-N 457.578 2.745 0 50 JFAA O=CN1CCCN([C@H]2CCc3c(sc4ncn(CCc5ccccc5F)c(=O)c34)C2)CC1 14991063 UHYGZGZACAGOAR-SFHVURJKSA-N 454.571 2.861 0 50 JFAA COc1cc(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc(OC)c1 65365414 UZHGPDFABYXNOO-UHFFFAOYSA-N 451.531 2.959 0 50 JFAA Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 65365431 QOLZFVPERXERBI-UHFFFAOYSA-N 455.506 2.915 0 50 JFAA COc1ccc([C@@H](CC(=O)NCCCn2cccn2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585144 FNYQUGNIJIVNCN-QGZVFWFLSA-N 471.510 2.605 0 50 JFAA biogenic COC(=O)[C@@H]1C[C@H](N2CCN(c3cc(C)nn3-c3ccccc3)CC2)CN1C(=O)OC(C)(C)C 1384479923 IYHJLSUYUPVHSV-SFTDATJTSA-N 469.586 2.854 0 50 JFAA COCC(=O)N1CCOc2cc(ccc2OC)-c2nccn2-c2cc(CN3CCOCC3)cc(c2)C1 1857726066 VMIIVUKUXBXASN-UHFFFAOYSA-N 492.576 2.748 0 50 JFAA COC(=O)c1ccc(C2CCN(C(=O)C(=O)Nc3ccc(N4CCCNC4=O)cc3)CC2)cc1 2325873255 AHXOWNFEXXKJDM-UHFFFAOYSA-N 464.522 2.738 0 50 JFAA CCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 1445879 NOPYHVJFBFZXNG-UHFFFAOYSA-N 452.442 2.590 0 50 JFAA O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1 2875877 MRLWZDRGPSTLAB-UHFFFAOYSA-N 454.479 2.979 0 50 JFAA CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CS[C@@H](c2cccs2)CN(CC(=O)O)C1=O 11616043 FIQOFIRCTOWDOW-NLWGTHIKSA-N 476.620 2.972 0 50 JFAA C[C@H]1CN(Cc2ccc3c(c2)CN(C(=O)CN2CCOc4ccccc4C2)CCO3)C[C@@H](C)O1 11814172 AVSKFQHPUKWSDR-OYRHEFFESA-N 465.594 2.911 0 50 JFAA Cc1occc1C(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 12134748 NUIONDLWAXSYBI-VWLOTQADSA-N 470.545 2.674 0 50 JFAA COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)c1csc(-c3cccs3)n1)CC2 12510096 SNWSWDZZGOIHJQ-AWEZNQCLSA-N 463.581 2.514 0 50 JFAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3nc(-c4ccccc4)cs3)C[C@H]12 14733841 IXVXKKTZMBJXDN-RBBKRZOGSA-N 462.575 2.538 0 50 JFAA Cc1cc(C)n(CCC(=O)N2CCC([C@@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)n1 14882945 JMPCWLDAKIYORJ-RUZDIDTESA-N 451.571 2.730 0 50 JFAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O 16115705 FJGUYAVNCIBFIH-ODLFYWEKSA-N 469.519 2.933 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)CC1 16213373 RFUZMYGDYJMFEV-UHFFFAOYSA-N 490.578 2.701 0 50 JFAA C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@H]1CCCC[C@H]1C 245228265 MFNGCEZEFBZCAE-GUXCAODWSA-N 454.564 2.853 0 50 JFAA CN(C)S(=O)(=O)CCCN1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703705 XDTFIJGYWRXMSH-JOCHJYFZSA-N 465.660 2.756 0 50 JFAA CC(=O)c1cc(CC(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)cs1 1875240979 MFAMUFVKFMNDMI-OAQYLSRUSA-N 469.607 2.912 0 50 JFAA Cn1cnnc1[C@H]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 1875308888 GHMABMRDRVLUQL-UPVQGACJSA-N 489.601 2.874 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(Br)c2)cc1 1135258 ALGOTDLOUSEVCQ-UHFFFAOYSA-N 494.411 2.677 0 50 JFAA Cc1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 2709773 AIKZYLJOBQEYIY-IRXDYDNUSA-N 484.578 2.535 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1Cc1nc(N2CCCN(C(C)=O)CC2)c2cccc(C)c2n1 12079691 HSVKRFKVRQZWKQ-NRFANRHFSA-N 453.587 2.914 0 50 JFAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)c3ccc4ccccc4c3)C[C@H]12 14540719 HIQVWWQCHHANFS-XZOQPEGZSA-N 459.571 2.925 0 50 JFAA CSc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CSCc4ccccc4)C(=O)N3C2)c1 14753105 NOEZSPRLIYFQPN-IHPCNDPISA-N 470.620 2.931 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)[C@H]1CCO[C@@H](C(C)C)C1)CC2 14996657 OVCCFRGMALPPMI-FXAWDEMLSA-N 487.622 2.684 0 50 JFAA COC(=O)C[C@H](c1c(O)cc(C)n(CC(=O)O)c1=O)c1cc2ccccc2n(CC(C)C)c1=O 217884963 OKAOYZHQBDGBOH-KRWDZBQOSA-N 468.506 2.613 0 50 JFAA biogenic COCCNC(=O)c1cn([C@@H]2CCCN(C(=O)c3ccc(-c4ccccc4F)cc3)C2)nn1 299802828 QUDLBJMGFXJCBQ-LJQANCHMSA-N 451.502 2.938 0 50 JFAA O=C(Nc1ccc(Cc2nnc3n2CCC3)cc1)c1cnc2c(c1)c(O)nc(=O)n2Cc1ccccc1 2325852474 HISBVIBFZJOFJU-UHFFFAOYSA-N 493.527 2.926 0 50 JFAA CC(C)[C@H]1c2cc(F)ccc2CCN1C(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896135 RUJQPEUCMGJKAV-GGAORHGYSA-N 463.509 2.982 0 50 JFAA COc1ccc([C@@H](CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(F)cc2)cc1 2938694 GICQAUKQSUEMNL-OAQYLSRUSA-N 478.542 2.610 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)c(F)c1 11788167 ZZKAFOWSRJNDJC-DEOSSOPVSA-N 453.518 2.757 0 50 JFAA CC(C)CC[C@@]1(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCN(C)C)C1=O 12040415 MLQPYRRXSNZYMU-NVQXNPDNSA-N 470.614 2.517 0 50 JFAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)c3cccc4ccccc34)C[C@H]12 14743691 JXVACTYNPAPJEX-XZOQPEGZSA-N 459.571 2.925 0 50 JFAA CCc1c(C(=O)N2CCC[C@@H](C(=O)N(CC)CC)C2)c(=O)cc(C)n1CCN1CCCCC1 14979777 IRVJIQFEZHUZKL-OAQYLSRUSA-N 458.647 2.926 0 50 JFAA O=S(=O)(c1ccc(NC(=S)NCc2ccccc2Br)cc1)N1CCOCC1 20495113 HASWBPWMFUDSSC-UHFFFAOYSA-N 470.414 2.957 0 50 JFAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@@H]54)[C@H]23)cc1OC 245256814 TVMGXNWVTCMLQN-LLEHFTEJSA-N 476.485 2.804 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3ccc4ccccc4c3)CC2)c(C)c1 2325709970 XUFBSRDMVJXKNF-UHFFFAOYSA-N 451.548 2.928 0 50 JFAA Cc1ccc([C@@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1166876 TVKMDKABAHOMTO-XMMPIXPASA-N 499.633 2.820 0 50 JFAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9260969 SIYORVIODYPQKU-UHFFFAOYSA-N 483.550 2.595 0 50 JFAA CCOC(=O)c1csc(CCNC(=O)CC[C@@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)n1 11783848 MPDIWVQPBDJSGX-QHCPKHFHSA-N 477.558 2.798 0 50 JFAA CCOC(=O)CN(C)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 11909929 SBUKUWVWINZQMQ-UHFFFAOYSA-N 482.581 2.769 0 50 JFAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(C(=O)c4cccnc4C)CC3)C2=O)c1OC 12181431 FKDZSRBMGBWIDE-VWLOTQADSA-N 466.538 2.770 0 50 JFAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)c1ccc3c(c1)OCO3)C2 14541025 JEJPOLOPIVWKTB-UHFFFAOYSA-N 479.562 2.710 0 50 JFAA C[C@H]1CN(Cc2ccc3c(c2)CN(C(=O)c2cccc(N4CCNC4=O)c2)CCO3)C[C@@H](C)O1 19865241 LGZQTZPHXQUEPO-KDURUIRLSA-N 464.566 2.860 0 50 JFAA O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19867788 KDHQMEIEMMQFNJ-UHFFFAOYSA-N 457.486 2.509 0 50 JFAA COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)c1=O 824396210 BDOSJRGAJXQHNA-MRXNPFEDSA-N 457.479 2.709 0 50 JFAA biogenic COc1ccccc1[C@H](CNC(=O)c1nnn(C(C)C)c1C)NC(=O)c1cn(C(C)C)cn1 2325826084 ODCMIKWPHFBGHT-SFHVURJKSA-N 453.547 2.855 0 50 JFAA O=C(Nc1ccsc1C(=O)N[C@@H]1CCCN(c2ccc(-c3nn[nH]n3)cc2)C1=O)c1ccncc1 2325843193 YMRJJXWHWUVRQO-GOSISDBHSA-N 488.533 2.501 0 50 JFAA NC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 1138857 ROMVUYHCYFEILI-UHFFFAOYSA-N 470.378 2.913 0 50 JFAA CN(C(=O)Cn1cccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 11870231 TWSGTGZMMPKVKI-QFIPXVFZSA-N 451.596 2.891 0 50 JFAA CCOC(=O)C1=C(CN(CCOC)C(=O)c2cccc(F)c2)NC(=O)N[C@H]1c1cccc(F)c1 12412619 DWBLOPBWRLPGSG-NRFANRHFSA-N 473.476 2.925 0 50 JFAA O=S(=O)(NCc1nnc2n1CCN(C/C(Cl)=C/c1ccccc1)CC2)c1ccccc1 14881276 IDQLFPOIJFDBQW-CYVLTUHYSA-N 457.987 2.895 0 50 JFAA CN(CCc1ccccc1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 14986990 ARGZKOKLUAAROK-UHFFFAOYSA-N 450.627 2.892 0 50 JFAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 16285809 LSPLYANKCDRQMB-UHFFFAOYSA-N 493.629 2.931 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(C/C=C/c1ccco1)CC2 299788821 VZEHYMMAJFLGQB-HWKANZROSA-N 454.552 2.750 0 50 JFAA CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 2107070 UQRCVKMVKBEVFP-UHFFFAOYSA-N 452.583 2.905 0 50 JFAA CCC[C@]1(C2CCN(C(=O)COc3ccccc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11966293 CCBXTBXURYFUOO-QFQXNSOFSA-N 470.614 2.879 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3cccc(Br)c3)oc1C)c(=O)n2C 12445567 DSMUXGSSEXVYGN-UHFFFAOYSA-N 499.321 2.964 0 50 JFAA COc1ccc(CN2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c(C)c1C 23129140 PUHJAYRDRXDNHI-OFNKIYASSA-N 455.603 2.812 0 50 JFAA CC(=O)NCCN(Cc1ccc(Cl)cc1Cl)C(=O)Cc1csc(-c2nc[nH]n2)n1 1467493992 XTUQSKNSIAQAMR-UHFFFAOYSA-N 453.355 2.942 0 50 JFAA Cc1cnn(C2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2)c1 2325820178 CYEHBNAVBHZEJP-UHFFFAOYSA-N 466.629 2.782 0 50 JFAA COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F 3024572 RLYLOZAHJFJKHC-UHFFFAOYSA-N 450.488 2.614 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C(=O)c1cc(C)cc(C)c1)CC2 12098794 ALNOTWWOLSUGPL-UHFFFAOYSA-N 492.576 2.695 0 50 JFAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3csc(C)n3)CC2=O)cc1 14746012 JYRVYAXHNUFNJF-NRFANRHFSA-N 466.563 2.925 0 50 JFAA COc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(OC)cc1Br 19850469 PFRAJEQBCSHYHS-UHFFFAOYSA-N 455.374 2.973 0 50 JFAA COC(=O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nn1 230063659 KIFKOUBTXQLGJA-QANKJYHBSA-N 479.459 2.737 0 50 JFAA O=C(NCCc1ccccc1)N1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1 263617787 PPIDBSQOWPCNOG-XMMPIXPASA-N 464.545 2.759 0 50 JFAA COc1ccccc1-c1[nH]nc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)c1C 1180896448 KLZNIBFUQJKLQK-LPHOPBHVSA-N 452.486 2.676 0 50 JFAA Nc1cccc(-c2cn(-c3ccccc3CCC(=O)N3CCNC(=O)[C@@H]3c3ccccc3F)nn2)n1 1875340576 IYDOEJIKSQHAFD-VWLOTQADSA-N 485.523 2.683 0 50 JFAA COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1 1114380 IHJKYAOJKZMYSM-UHFFFAOYSA-N 464.503 2.791 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)NCc2cccc(-n3cccn3)c2)(c2ccccc2C)C1=O 12218936 GLKPZBAVNHWFKH-AREMUKBSSA-N 460.534 2.530 0 50 JFAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(COC)o1)CC2 14747891 MZEXSBRKYUZURZ-UHFFFAOYSA-N 471.554 2.880 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cc(C)[nH]n3)C2)c1 14747949 QSTFDKQDSCASMT-HSZRJFAPSA-N 462.550 2.839 0 50 JFAA O=C(NCCCN1CCOCC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccccc2)C1 14748554 KUZIVEJHWJRWCN-XZOQPEGZSA-N 482.600 2.741 0 50 JFAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O 14960185 FYMQSTGDJTUCRP-UHFFFAOYSA-N 482.581 2.758 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)N[C@H](C)c1ccccc1)c(=O)n2-c1ccccc1 20345015 JCCVNOMQGNEITM-QGZVFWFLSA-N 472.501 2.520 0 50 JFAA CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C 71257134 RYJCLSVRARTBFI-UHFFFAOYSA-N 450.569 2.533 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@@H]1NC(=O)N(c2ccccc2)C1=O 409413499 IJWKJSLBSRACMV-BVSLBCMMSA-N 456.587 2.631 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3cccnc3)cc(c1)-n1ccnc1-2 1857726289 KNOFVLUDNIAFOA-UHFFFAOYSA-N 469.501 2.882 0 50 JFAA CN1C(=O)N[C@@]2(CCN(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)C1=O 1875309243 ZYRUWHSPUZZGPR-XMMPIXPASA-N 462.485 2.514 0 50 JFAA O=C1CC(c2c(Cl)cccc2Cl)CC(=O)N1C[C@H](O)CN1C(=O)c2ccccc2C1=O 1875321940 BOWZHJIOABCRSV-ZDUSSCGKSA-N 461.301 2.883 0 50 JFAA CO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2cccc(N3CCNC3=O)c2)N(C(=O)OCc2ccccc2)C1 1875329627 AOKBZYZCUPYOFE-MTNREXPMSA-N 466.538 2.820 0 50 JFAA CN(C(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)c1ccccc1 8610869 IQLQUQKJCZTUQH-UHFFFAOYSA-N 459.593 2.963 0 50 JFAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N2CCSCC2)c1 12134005 NWCALSQOELKTTA-UHFFFAOYSA-N 483.634 2.926 0 50 JFAA COc1ccc(CC(=O)NCC(C)(C)CNC(=O)Cc2ccc(OC)c(OC)c2)cc1OC 12381809 OFJRITWLDWWYDQ-UHFFFAOYSA-N 458.555 2.765 0 50 JFAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2cnccn2)CC1=O 14740599 DBXLAUAKFSIGRN-HXUWFJFHSA-N 480.487 2.972 0 50 JFAA O=C1CC[C@H](N2CCN(c3ccccc3F)CC2)CCN1CCS(=O)(=O)c1ccccc1 14982403 HTLVRJGCAKMGRN-FQEVSTJZSA-N 459.587 2.803 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2cccn2-c2cccnc2)CC3)CC1 14986102 TWORHTGMYXGNLV-QFIPXVFZSA-N 451.571 2.775 0 50 JFAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(Cc1cccn1-c1ncccn1)CC2 19744611 FVQOYBBHXPIWBT-UHFFFAOYSA-N 463.538 2.595 0 50 JFAA CCn1nc(C)c(CN2CCc3c(C(=O)OC)c(OCCCc4cccnc4)cc(=O)n3CC2)c1C 20451005 IQYLPNHGCDWHCO-UHFFFAOYSA-N 493.608 2.933 0 50 JFAA COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1CCC(c2ccc(O)cc2)CC1 1875257404 OVOFSJIWXPIDIR-MRXNPFEDSA-N 461.584 2.858 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCCOc4c(cccc4OC)C3)CC(=O)N(C)C2=O)c1 12025861 JSKODISWWVPVDD-VWLOTQADSA-N 452.507 2.532 0 50 JFAA COC(=O)[C@@H](NC(=O)c1cn(C(C)C)cc(C(=O)N2CCC(C)CC2)c1=O)c1ccccc1 12150526 QYYLSDBUOJAUSX-NRFANRHFSA-N 453.539 2.945 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)sc(C)c1C 247833138 LZUHYDOVCBGFSW-MDXXILDGSA-N 465.531 2.583 0 50 JFAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O 9322168 VQMOOPROKNOMBC-NTUHNPAUSA-N 458.286 2.600 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc(C)c(C)c2)CC1=O 14532844 MRNPCHYZGGFPPU-HSZRJFAPSA-N 468.550 2.745 0 50 JFAA CC[C@@]1(C2CCN(C(=O)Cc3csc(C)n3)CC2)NC(=O)N(CCc2scnc2C)C1=O 14880280 FIRCNRAPMWERMF-QFIPXVFZSA-N 475.640 2.941 0 50 JFAA O=C(COc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NC[C@H]1COc3ccccc3O1)C2 14975895 DYXCNLABCCXZKY-RDJZCZTQSA-N 493.541 2.862 0 50 JFAA COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cc(OC)ccc4OC)n3)c2C2CC2)CC1 14976152 FVWALUBZQPADCS-UHFFFAOYSA-N 492.580 2.628 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2nccs2)(c2ccccc2OC)C1=O 14993513 VNSVGZBYIZLZGZ-MWTRTKDXSA-N 459.568 2.795 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccc(O)cc3)C2)nn1 15004068 TUWKIQJLXJMJAT-UGKGYDQZSA-N 483.956 2.598 0 50 JFAA CCC1CCC2(CC1)NC(=O)N(CC(=O)NCCN1C(=O)S/C(=C/c3cccs3)C1=O)C2=O 207580099 JXSGIPLYOGDPKH-FOWTUZBSSA-N 490.607 2.791 0 50 JFAA O=C(c1ccc(-n2cncn2)nc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 219342004 MGLCTBIJRXZPCI-UHFFFAOYSA-N 484.442 2.689 0 50 JFAA CC(=O)OC[C@]12CC[C@@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 254518369 BGGCJYNRGWRMDK-WQCKZMRXSA-N 490.593 2.833 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(C(=O)Cc1sc(C)nc1C)CC2 299779337 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NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)cc1 2134715 FBXSUHRLDLOUKH-UHFFFAOYSA-N 459.549 2.706 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)c1)Cc1ncc[nH]1 11911836 OOAQPBJAZHQPTD-JOCHJYFZSA-N 469.630 2.770 0 50 JFAA COc1ccc(CNC(=O)Cn2cc(NC(=O)CCC(=O)c3ccccc3)cn2)c(OC)c1 12156706 HIRNQYDZCUKFQS-UHFFFAOYSA-N 450.495 2.818 0 50 JFAA Cn1cnnc1SCCNC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 12243771 GHKQHDZHKZNXCB-UHFFFAOYSA-N 472.640 2.967 0 50 JFAA CCc1c2c(=O)n(-c3ccc(OC(F)(F)F)cc3)[nH]c2cc(=O)n1CCCN1CCOCC1 12866988 HKCHGZRTXYMUOB-UHFFFAOYSA-N 466.460 2.664 0 50 JFAA CN1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 13881618 MYMYSWAZEKJNFM-UHFFFAOYSA-N 456.395 2.958 0 50 JFAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2C 14748543 BSVHXIBFRPNZKN-SFHVURJKSA-N 450.539 2.918 0 50 JFAA COc1cc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc(OC)c1OC 19608271 ZOPVPBBVCOTYHU-UHFFFAOYSA-N 460.527 2.696 0 50 JFAA CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21 203540977 BPIWZDNVMQQBQX-UHFFFAOYSA-N 479.928 2.597 0 50 JFAA investigational CC[C@@H]1Oc2cc([C@@H](C)NCC(=O)NCc3cccc(C(=O)NC4CC4)c3)ccc2NC1=O 1348898008 BLKUSVVFAQYBFC-VFNWGFHPSA-N 450.539 2.655 0 50 JFAA COc1ccc(-c2cc(C(=O)N3[C@@H](C)CCC[C@H]3C)n[nH]2)cc1S(=O)(=O)N1CCOCC1 1848442336 ZZTARXLXNJNNLK-IYBDPMFKSA-N 462.572 2.509 0 50 JFAA CC1(C)C[C@H](NS(=O)(=O)c2cc(C(F)(F)F)cnc2NC[C@H]2C[C@@H](O)C2)C[C@H](O)C1 2325823491 VBMLOHZXZQTDTE-RZFFKMDDSA-N 451.511 2.501 0 50 JFAA O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCCc1ccc(Cl)cc1 8680360 DYOYFYWEPMCPSI-UHFFFAOYSA-N 496.995 2.624 0 50 JFAA aggregator CCC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)C1 12211084 ACPOLHXWVUCNDU-GOSISDBHSA-N 472.611 2.776 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3csc(C)n3)CC2=O)cc1 14746011 JYRVYAXHNUFNJF-OAQYLSRUSA-N 466.563 2.925 0 50 JFAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 14748690 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C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 20208093 RZEHDHNHFGJILG-CQSZACIVSA-N 454.918 2.605 0 50 JFAA COCCN(Cc1cc2ccc(SC)cc2nc1N1CCOCC1)C(=O)c1cnsn1 20998088 RSJOOYQKGLTBLY-UHFFFAOYSA-N 459.597 2.934 0 50 JFAA COc1cc(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(I)c1O 136581001 GKLMZBJETRFZDQ-ZIAGYGMSSA-N 452.292 2.786 0 50 JFAA O=C1N=C(O)N(CCc2ccccc2)C(=O)[C@@]12Cc1c(nc3ccccn3c1=O)N1CCCCC[C@H]12 229977125 CLZFNFFFJBOKQT-CCLHPLFOSA-N 485.544 2.512 0 50 JFAA CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239165014 NIKARFNIRMLTRS-AZTURTBFSA-N 454.498 2.775 0 50 JFAA CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@H](O)C[C@H]3C(N)=O)c2c1C 241160572 JYIQFYQGAVBOOH-HIFRSBDPSA-N 472.592 2.894 0 50 JFAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@@H]45)[C@H]23)c(OC)c1 245256577 RNAGIWXKFVEFRF-QEDVPUAISA-N 476.485 2.804 0 50 JFAA O=C(CN1CC[C@H]2CCCC[C@H]2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 247801566 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O=C(Cc1ccc(F)c(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11912433 ANPLUVDUSPQSDY-RXFWQSSRSA-N 498.530 2.767 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3cccc(Cl)c3)oc1C)c(=O)n2C 20345097 AFMLNAIEFWYZQV-UHFFFAOYSA-N 454.870 2.855 0 50 JFAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(Br)cc3)c3sc(=O)[nH]c3S[C@H]12 238881840 BKXAIHBEWJHDDZ-FRFIBFDMSA-N 521.414 2.757 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2cc3c(o2)CCCNC3=O)CC1 2325843157 XKIKGRLFPBBHJI-WMQCIHAUSA-N 470.614 2.672 0 50 JFAA COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 1065796 PVZZQABRBHHMAK-UHFFFAOYSA-N 469.567 2.844 0 50 JFAA COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)NC[C@H]1CCCO1 1113488 DSDSXWFPQNJXSY-MRXNPFEDSA-N 453.524 2.719 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 6388902 KRNIMSFTYVIIHW-QCHPHUCNSA-N 493.585 2.991 0 50 JFAA COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 8396083 CTCXVZIXAKQFHQ-RCCKNPSSSA-N 495.557 2.624 0 50 JFAA COc1ccc(-n2c(CNC(=O)CN3C[C@H](c4ccccc4)CC3=O)nnc2SC)cc1 12152808 YTRQIPLQYUXXDM-QGZVFWFLSA-N 451.552 2.630 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(F)c1)C2 12217940 ZTPIFKNYOHVAPD-UHFFFAOYSA-N 454.545 2.903 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1OC 12379649 GQSNZIIWBJCEQV-UHFFFAOYSA-N 461.540 2.702 0 50 JFAA O=CN1CCCN([C@@H]2CCc3c(sc4ncn(CCc5ccccc5F)c(=O)c34)C2)CC1 14991066 UHYGZGZACAGOAR-GOSISDBHSA-N 454.571 2.861 0 50 JFAA COc1ccccc1/C=C/CN1CCc2nnc([C@@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 105265604 FQVLELOTJWUMOB-NRFQZDPCSA-N 453.587 2.708 0 50 JFAA CSCC[C@@H](NC(=O)CC[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)c1nnc2ccccn12 253394603 GHXYBZOLTDNPQB-MOPGFXCFSA-N 480.594 2.787 0 50 JFAA O=C(Nc1ccc(F)cc1)C1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 726152459 PJFKTHJNEABHCM-UHFFFAOYSA-N 498.580 2.864 0 50 JFAA CCOc1ccc(-c2nn3c([C@@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1OCC 951727061 XALNCABAAOMJHK-CQSZACIVSA-N 451.574 2.789 0 50 JFAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)s1 1794615 JYPPVWHIALLKLN-UHFFFAOYSA-N 485.547 2.807 0 50 JFAA CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1OCC 9430992 KXUPTQUZNNYQKH-UHFFFAOYSA-N 452.559 2.813 0 50 JFAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1)[C@@H]1CCOC1 11790544 NZMTVVXTOVFQPI-LJQANCHMSA-N 463.513 2.949 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1sccc1C)CC2 12183152 SVLCBZRXHALGAG-UHFFFAOYSA-N 453.520 2.677 0 50 JFAA COc1ccc(NS(=O)(=O)c2cc(NCc3ccoc3)cc(C(=O)NCCN(C)C)c2)cc1 14531270 FGWUOKICWTWUCK-UHFFFAOYSA-N 472.567 2.993 0 50 JFAA O=C(Cc1cccnc1)N1CCc2c(c(C(=O)N3CCC(O)CC3)nn2CCCc2ccccc2)C1 14533528 AXBOOSVCBYWXFH-UHFFFAOYSA-N 487.604 2.635 0 50 JFAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 15941884 OHQRAXMEDMRNIP-UHFFFAOYSA-N 469.485 2.962 0 50 JFAA Cc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1 20828637 ZFKOKABBKIALBF-UHFFFAOYSA-N 451.552 2.640 0 50 JFAA O=c1c(Br)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1ccccc1 1105335 NGCROROWQKZYGZ-UHFFFAOYSA-N 475.368 2.506 0 50 JFAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCCOC)=C(C)N=2 2533247 YTTNQOGTEINCAD-CURYZJDOSA-N 484.599 2.885 0 50 JFAA O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 2672948 SNGYIQCBXDLABC-BOFQVRIASA-N 463.353 2.523 0 50 JFAA O=C(Cc1ccc(F)c(F)c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11881599 OSLUUKOIKDRSET-BCHFMIIMSA-N 498.530 2.767 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCC[C@H](C)C4)C3)c2C1=O 11912530 DLXVYNUKMWUHMT-RDJZCZTQSA-N 451.527 2.649 0 50 JFAA CCOC(=O)c1c(NC(=O)Cn2cc(I)cn2)sc(C(C)=O)c1C 12413659 AYOGOGSYBMPGDL-UHFFFAOYSA-N 461.281 2.876 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3cnccn3)C2)c1 14540863 WSHJBRLFZDDFKH-AREMUKBSSA-N 488.588 2.917 0 50 JFAA CSCCCNc1cc(C(=O)N2CCCN(C)CC2)cc(S(=O)(=O)NC(C)(C)C)c1 14732471 IOJKOSDYISTGLM-UHFFFAOYSA-N 456.678 2.706 0 50 JFAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNCC1(N2CCOCC2)CCCC1 299798342 QUSGOQBDZRJQNI-UHFFFAOYSA-N 493.608 2.636 0 50 JFAA COC(=O)[C@@H](CC(C)C)Nc1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccccc1Cl 1857800606 JEIAUUAYVTWFLI-CQSZACIVSA-N 454.936 2.785 0 50 JFAA C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1 1875256807 BXRWJFDRNBGWKZ-FIPFOOKPSA-N 486.572 2.561 0 50 JFAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)C2 11869562 LSFZEEKVZCVACF-NJAFHUGGSA-N 467.591 2.883 0 50 JFAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2cc(C)n(C)n2)CC1)N(C)C(=O)Cn1cccn1 12055147 SHOOBRHHGBNDPI-DEOSSOPVSA-N 462.598 2.856 0 50 JFAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1ccccn1)CC2 14748973 FTYWYDOJBHKBQD-UHFFFAOYSA-N 458.547 2.911 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2cccc(F)c2)sc2c1CCN(C(=O)CC1CC1)C2 14975384 YWDVCHFCUSBMLC-UHFFFAOYSA-N 480.583 2.880 0 50 JFAA O=C(Cc1c(F)cccc1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 15001354 HDLCXHFXZOUMOB-HFJWLAOPSA-N 498.530 2.767 0 50 JFAA C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 252444496 NEXHRFPMLOUSBR-UVPYHEFZSA-N 473.643 2.746 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O 409415213 XBSJXELSMOOXFG-DOPJRALCSA-N 452.477 2.642 0 50 JFAA biogenic Cc1cc(F)ccc1-c1nc(C(C)(C)C(=O)NCc2nc(CS(C)(=O)=O)n[nH]2)cs1 1304085381 ATPCSAUNAHIBQF-UHFFFAOYSA-N 451.549 2.514 0 50 JFAA COC1CCN(c2ccc(F)cc2CN(C)C(=O)CNS(=O)(=O)c2ccc(C(C)=O)cc2)CC1 1875257228 SNANBEZCHZHYRI-UHFFFAOYSA-N 491.585 2.580 0 50 JFAA CC(C)(C)COCC(=O)N1CCC(Cc2cn(CCOCC3CCCC3)nn2)(C(=O)O)CC1 1875355143 BEWFAKZYXXEXGY-UHFFFAOYSA-N 464.607 2.784 0 50 JFAA CCOCCNC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C[C@@H]1CCOC1)C(=O)CCF 2325823444 SSZKDAAXHQDJCE-GBXCKJPGSA-N 469.642 2.777 0 50 JFAA CCn1cc(Cl)cc1C(=O)NC1(CNC(=O)c2cc(Cl)nc(NC)c2)CCOCC1 2325843562 IQUPKNSNURDKMK-UHFFFAOYSA-N 454.358 2.961 0 50 JFAA O=C(Nc1ccc(I)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1 1142940 KLUFGMRKMBLKOP-UHFFFAOYSA-N 478.333 2.626 0 50 JFAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12098864 CELSOXIVLAIAFR-GOSISDBHSA-N 463.563 2.612 0 50 JFAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 12383983 MCQMBKLHKNWYFU-GOSISDBHSA-N 494.621 2.756 0 50 JFAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H](NCc3nc(-c4ccc(F)cc4)cs3)C[C@@H]12 14754292 QDMSLOVYKDPVHZ-ONTIZHBOSA-N 480.565 2.724 0 50 JFAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1ccc(CC(C)C)cc1)CC2 14964963 AWHIOMCMGNVPQM-QFIPXVFZSA-N 495.620 2.749 0 50 JFAA COc1ccc(Br)cc1/C=c1\sc2nc([C@@H]3COc4ccccc4O3)nn2c1=O 16266652 NGSQEFHLGPZZKK-SLHXSTLSSA-N 472.320 2.982 0 50 JFAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CS(N)(=O)=O)C3)c12 1875318564 TXVFIUWDAJIMND-GFCCVEGCSA-N 468.457 2.968 0 50 JFAA COc1ccc2[nH]cc(CC(=O)N(C)CCN(C)Cc3cn(C[C@@H](O)Cc4ccccc4)nn3)c2c1 1875338042 MKPPRNLHISVFOF-QHCPKHFHSA-N 490.608 2.505 0 50 JFAA Cn1c(=O)n(C)c2cc(C(=O)N[C@H](C(=O)O)C3CCC(F)(F)CC3)c(Br)cc21 2325877045 HWMSKGKURKYPGY-AWEZNQCLSA-N 460.275 2.648 0 50 JFAA CS(=O)(=O)CC[C@H](C(=O)OCc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2833958 BTOPLEUVULIKEX-QGZVFWFLSA-N 480.336 2.592 0 50 JFAA COc1ccccc1CC(=O)N1CCC([C@@]2(Cc3ccccc3Cl)NC(=O)NC2=O)CC1 11782814 IRVCXIUZCJBRRT-XMMPIXPASA-N 455.942 2.951 0 50 JFAA CO[C@H]1CCCN(C(=O)c2cc(NS(C)(=O)=O)cc3ncn(CCc4ccccc4)c23)C1 12246682 KNKSUAMKRWDGIH-IBGZPJMESA-N 456.568 2.902 0 50 JFAA CCn1c(SCC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)nn1C 13958380 SVPSSUYTIUZQGJ-AWEZNQCLSA-N 485.414 2.669 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 14742435 PCHHBDQCZTXGST-HXUWFJFHSA-N 494.592 2.934 0 50 JFAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)c3ccncc3)CC2=O)c1 14752600 CYJSHDNNRNWRBA-QFIPXVFZSA-N 464.522 2.765 0 50 JFAA O=C1c2ccccc2C(=O)N1CN(Cc1ccc2c(c1)OCO2)CN1C(=O)c2ccccc2C1=O 19831136 KQBSZKJLPUYBIA-UHFFFAOYSA-N 469.453 2.725 0 50 JFAA NC(=O)c1cccc2c1CCN(C(=O)NCc1cccc(S(=O)(=O)NCc3cccc(F)c3)c1)C2 1875279512 QSBAUGJITRKZGB-UHFFFAOYSA-N 496.564 2.671 0 50 JFAA Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)[C@@H]1CCCCN1C(=O)C1CCCC1 1875359637 LJHQZUQOFBIZMH-ICSRJNTNSA-N 457.571 2.861 0 50 JFAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 1130889 QAZUFQBXCYYCTN-CQSZACIVSA-N 479.518 2.517 0 50 JFAA CN(c1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1)S(C)(=O)=O 2880860 RNAFEJUMBZTVAX-UHFFFAOYSA-N 480.395 2.794 0 50 JFAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3ccccn3)CC2)C1=O 14531743 ZSEBTDORDIHDAC-UHFFFAOYSA-N 452.555 2.578 0 50 JFAA O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1cnn(Cc2ccccc2)c1 14970510 VLMCAUUZOFUGBS-AREMUKBSSA-N 460.534 2.948 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H](C)N3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 14993704 KHEDTTJUAULCFD-RLWLMLJZSA-N 494.636 2.733 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)NCCCn2ncc3ccccc32)(c2ccccc2C)C1=O 14996453 FOFOMOMTIIMDIX-SANMLTNESA-N 462.550 2.584 0 50 JFAA CC#CC(=O)N1CC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 72318700 SEJLPXCPMNSRAM-SFHVURJKSA-N 454.490 2.753 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CCc2ccccn2)C1=O 299771851 WFQUXDGZGLEEGN-SANMLTNESA-N 462.550 2.836 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 784313 LMFFCCHCZLAUME-SFHVURJKSA-N 475.567 2.934 0 50 JFAA Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1Cl 879156 TTZVWQQQURULLH-UHFFFAOYSA-N 462.959 2.851 0 50 JFAA O=C1CN(Cc2cccn2-c2cccnc2)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 14533378 OBXAKEBUGHQSGQ-AREMUKBSSA-N 475.593 2.924 0 50 JFAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)[C@H](C)n2cncn2)C3)c2ccc(C)nc12 14534633 ZOYBSKRVUNZCDD-INIZCTEOSA-N 458.522 2.655 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccc(C)c4)C(=O)C3)CCC(=O)N2)cc1 14882694 ZDCOECIMIOUYCL-HHHXNRCGSA-N 463.578 2.846 0 50 JFAA CCOC(=O)COc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCC 16448131 OTDDXJUZCSCSGN-INIZCTEOSA-N 457.346 2.747 0 50 JFAA Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)nn2)n1 65362993 JTNGZAOYONXZTO-UHFFFAOYSA-N 466.489 2.809 0 50 JFAA Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(CS(=O)(=O)O)CC4)ncnc32)cc1 79012820 LTSRJGDQMHSSQX-UHFFFAOYSA-N 478.596 2.860 0 50 JFAA Cn1nc2ccccc2c1C(=O)NC[C@]1(C)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329482 YYTVBSUBGADBHI-HHHXNRCGSA-N 475.593 2.585 0 50 JFAA O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)o1 676404 PJIKDSYLKHKIRT-UHFFFAOYSA-N 458.359 2.953 0 50 JFAA CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 4097822 PJYYBCXMCWDUAZ-JJJZTNILSA-N 464.643 2.739 0 50 JFAA biogenic,in-vitro COCCCN1C(=O)C[C@](CC(=O)NCc2cn3ccc(C)cc3n2)(c2ccccc2C)C1=O 11783736 LMVPRIOGCWHISD-AREMUKBSSA-N 462.550 2.691 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3ccccc3)c2=O)C1 14959397 NDRSHAHKJKAPKY-LJQANCHMSA-N 453.539 2.775 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)CC1 785614 MPHMZBVHQUGPSB-UHFFFAOYSA-N 490.578 2.701 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)cc1 910998 JXQDOZNOAZTLQD-FNGUVFISSA-N 452.507 2.946 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC 1186859 FNNVZBFQFOLYGZ-VLOXRPPESA-N 495.601 2.771 0 50 JFAA COC1=C([C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC(C)=O)OCO3)C(=O)OC1 3053255 QYKPDLUYHMWCBG-NRFANRHFSA-N 472.446 2.956 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(Br)c1 4090218 XOELAUOMTDQLPE-VIPLHTEESA-N 457.317 2.624 0 50 JFAA Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)NCc4cccc(Br)c4)C3)sc2n1 8933800 FUSZJUMOGWNPGF-CQSZACIVSA-N 462.373 2.755 0 50 JFAA O=C(CN1CCCCC1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 11790873 NBRWRVBULUXXBB-UHFFFAOYSA-N 452.599 2.807 0 50 JFAA O=C(C1CCC1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 12182951 QEWZTSSDQMEIEH-AREMUKBSSA-N 452.599 2.654 0 50 JFAA Cn1c(CCNC(=O)[C@H](c2ccccc2)C2CCCC2)nnc1SCCN1CCOCC1 14994682 HXYPKTLJIGLZDS-JOCHJYFZSA-N 457.644 2.872 0 50 JFAA O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19867562 IRRQHTCHHPJKLO-UHFFFAOYSA-N 471.513 2.899 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc(C)c1)CC2 299769789 VAGHFWMSILHIEZ-OAQYLSRUSA-N 453.583 2.722 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C 824120415 KFMUVWPVTVXKFS-VLOXRPPESA-N 464.543 2.901 0 50 JFAA CC(C)NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc(O)cc3)CC2)cc1 1875313238 MSPURFPMNNKYCT-LFYBBSHMSA-N 471.579 2.969 0 50 JFAA C[C@@](Cn1cncn1)(NC(=O)c1ccccc1Sc1ccc(Br)cn1)C(=O)O 2325851688 GQQSKFVKTKPWSC-SFHVURJKSA-N 462.329 2.860 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 1212380 COJXEXFJZDUEMF-WLJFKGHSSA-N 480.542 2.521 0 50 JFAA CC[C@@]1(C2CCN(Cc3cccc(OCCO)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12034976 CDGLKPAGHFHAAB-VWLOTQADSA-N 486.638 2.978 0 50 JFAA COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)c(I)c1O 13913951 SFDGEDTVCCJMMR-CYBMUJFWSA-N 460.268 2.975 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCC(C)=O)C2)c1 14532792 CEYWFPOXEHYPKQ-XMMPIXPASA-N 452.551 2.863 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)C1(c3ccc(Cl)cc3)CC1)CC2 14541165 KMGDYIIEPMNSNR-UHFFFAOYSA-N 484.984 2.856 0 50 JFAA CCc1cc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)n(C)n1 14745121 YZIZJXOLIXPXIG-UHFFFAOYSA-N 467.599 2.516 0 50 JFAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3ccc4c(c3)OCCO4)CC2)C1=O 14754388 QXCDGZBUSVKFER-UHFFFAOYSA-N 465.550 2.903 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)N(Cc3cccc(OC)c3)C2)nn1 15001213 DNKWRWGEAXSMIJ-UGKGYDQZSA-N 455.559 2.728 0 50 JFAA COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCN(C)CC3)CN(Cc3ccccc3)C2)cc1 23352447 APMXFTHSIRQYNG-JWQCQUIFSA-N 450.627 2.697 0 50 JFAA O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Br)c1 100509470 SFDDMJQUNNIHKP-SFHVURJKSA-N 472.339 2.628 0 50 JFAA COc1ccc(-c2nn3c(nc2=O)-c2cc(Br)ccc2N[C@@]32CCS(=O)(=O)C2)cc1 170620077 YWURQVLOOUXOCU-FQEVSTJZSA-N 489.351 2.640 0 50 JFAA COc1ccc(CCN2C(=O)N[C@H](CC(=O)Nc3nc(-c4cccnc4)cs3)C2=O)cc1 206240125 JFZSPLTVJKNNKS-QGZVFWFLSA-N 451.508 2.705 0 50 JFAA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239433264 XKYPHGACOFNKJF-ZHTNZKAISA-N 462.287 2.671 0 50 JFAA N=c1nc([C@@H]2CCCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)C2)cc[nH]1 1875326552 LEDITCWOGRTCDI-OAHLLOKOSA-N 455.515 2.849 0 50 JFAA O=C(N1CCC[C@H](n2c(O)nc3cccnc32)C1)N1CCC[C@H](n2c(O)nc3cccnc32)C1 2325817151 WLFBJAAPZGMNEG-HOTGVXAUSA-N 462.514 2.681 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 622924 OHNNLRORMIIIFI-JCAJYURWSA-N 482.945 2.987 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 832394 KEXUDVIVFQKOSM-AFHVAHMMSA-N 480.542 2.521 0 50 JFAA Cn1cc(I)c(C(=O)Nc2ccccc2I)n1 8396996 GOTCPTHCIQJGOU-UHFFFAOYSA-N 453.021 2.882 0 50 JFAA CC(=O)c1ccc(NC(=O)CSc2nc(C3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 8598642 QMQDMURYJVNXJR-UHFFFAOYSA-N 467.551 2.618 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2 12079107 FFLAOTMXSDIVIZ-JOCHJYFZSA-N 475.505 2.803 0 50 JFAA CC(C)N1CCC(N2CCc3c(c(C(=O)N4CCOCC4)nn3CCc3ccccc3)C2)CC1 14531301 RATHXOPAENZNIC-UHFFFAOYSA-N 465.642 2.829 0 50 JFAA C[C@H]1CN(C2CCN([C@H]3CCc4c(c(C(=O)N5CCCCCC5)nn4C)C3)CC2)C[C@@H](C)O1 14733407 RWXGLYVARADKGM-VWPQPMDRSA-N 457.663 2.867 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100603540 LCBTYESDOSLVJA-PDVDRFNYSA-N 459.498 2.840 0 50 JFAA COc1cc(Cl)c(CN2CCc3nnc([C@@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1OC 257371872 RBRPQIBNZCDTLA-AOMKIAJQSA-N 492.020 2.857 0 50 JFAA CC(=O)NCCN(Cc1ccc(C)s1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O 1875322334 PPWOQAQWJVDOTH-UHFFFAOYSA-N 492.395 2.970 0 50 JFAA NS(=O)(=O)c1cc(C(=O)NCc2ccc(NC(=O)c3ccccc3O)cc2)cc2c1CCC2 1875361886 GUQGKCNCEBANQF-UHFFFAOYSA-N 465.531 2.711 0 50 JFAA Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)N3Cc4cccnc4N4C[C@H](O)C[C@H]4C3)cc12 2325757723 ZONOVYCDGDDUOQ-RBUKOAKNSA-N 480.532 2.596 0 50 JFAA COc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1 2984253 DQDFMWWZGGHWSR-UHFFFAOYSA-N 452.598 2.828 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)CCc2cnn(C)c2)c2c(c1)ncn2Cc1ccc(F)cc1 11782752 ZMMCOPIHUMZUSQ-UHFFFAOYSA-N 478.528 2.857 0 50 JFAA COCC(=O)Nc1cc(C(=O)NCc2cc(C)n(C)n2)c2c(c1)ncn2Cc1ccc(F)cc1 11968003 RUHRFQOTCTWUIH-UHFFFAOYSA-N 464.501 2.781 0 50 JFAA CC[C@H](C)C(=O)C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12154939 GLTRHNXPNZJMTF-UPCLLVRISA-N 468.579 2.944 0 50 JFAA COc1ccc([C@@H](CC(=O)Oc2nsnc2N2CCOCC2)N2C(=O)c3ccccc3C2=O)cc1 12420454 OCOJYHONPCIILS-LJQANCHMSA-N 494.529 2.716 0 50 JFAA CCc1cc(C(=O)N2CCc3c(c(C(=O)N4CCN(c5ccccc5)CC4)nn3CC)C2)no1 14534865 OIVJMEBKMOFWJK-UHFFFAOYSA-N 462.554 2.614 0 50 JFAA COCc1ccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OCc3cccnc3)C2)o1 14747141 MWLWYQZLWWIRFJ-QHCPKHFHSA-N 479.533 2.900 0 50 JFAA Cc1ccc(OCc2c(C(=O)NCCc3ccccn3)c(=O)cc(C)n2CCN2CCOCC2)cc1 14995523 QNWXAZIOROBTAD-UHFFFAOYSA-N 490.604 2.744 0 50 JFAA CCc1c(C(=O)N=c2ccn(CC(F)(F)F)c(O)n2)nnn1-c1ccc(OC(C)C)cc1 1875311200 PPLWHOJWCIWHBI-UHFFFAOYSA-N 450.421 2.822 0 50 JFAA O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21 2325819870 SNOKHRLNRHDJFL-HXUWFJFHSA-N 456.955 2.728 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc2c(c1)OCCO2 1064353 QQRHSNCMICZPFW-UHFFFAOYSA-N 452.916 2.913 0 50 JFAA CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 1233946 VROYKWGLNAFFNC-UHFFFAOYSA-N 458.496 2.946 0 50 JFAA O=C(c1ccncc1)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 15321532 QTDPVHSLPPHCBZ-HSZRJFAPSA-N 458.493 2.906 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCN(Cc3ccccc3)CC2)c1=O 19335342 BBQRVAIWVLHGJT-UHFFFAOYSA-N 472.589 2.799 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccs1 19911930 RFYQCUDALYPNGI-YWFITGJYSA-N 468.556 2.785 0 50 JFAA CC(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl 170624491 SUXCXCNDNZXVHO-ZDUSSCGKSA-N 470.357 2.628 0 50 JFAA Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 725236961 JNPRPMBJODOFEC-UHFFFAOYSA-N 453.572 2.705 0 50 JFAA CCCS(=O)(=O)N1CCC(NC(=O)NC[C@@](O)(c2ccccc2Cl)C(F)(F)F)CC1 1875341669 BLWKNIOTWLRIBJ-QGZVFWFLSA-N 471.929 2.593 0 50 JFAA CC(=O)c1cccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 2882306 WDCGBQFZRKIZKT-UHFFFAOYSA-N 463.987 2.966 0 50 JFAA O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9885528 XLVUUESBXYTJSK-UHFFFAOYSA-N 457.596 2.601 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)Cc2nonc2C)c2c(c1)ncn2CCc1ccccc1 12151705 KAGNEFQSFOWFRZ-UHFFFAOYSA-N 462.510 2.828 0 50 JFAA COCCN1C(=O)c2cccc(N3CCC(C(=O)N(CCN(C)C)Cc4ccccc4)CC3)c2C1=O 15000993 IGLKXZZVERJLDW-UHFFFAOYSA-N 492.620 2.736 0 50 JFAA Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)cc2F)C1 49693971 JLHRFHSVPQZULY-QSYFUGGGSA-N 454.499 2.833 0 50 JFAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@H]12 238899357 FXXPMNMDMFDBKP-FRFIBFDMSA-N 476.963 2.648 0 50 JFAA Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCN([C@H](C)c3ccccc3)C2)CC1 251986135 HLPMHYUGSMHSSS-DYESRHJHSA-N 460.600 2.644 0 50 JFAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc5c(c4)ncn5C)cn1c23 888104007 TWKFSRAPERGJOT-HNNXBMFYSA-N 490.539 2.985 0 50 JFAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1 4195527 UXFVYBWSIFDGLO-HXUWFJFHSA-N 469.494 2.684 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)CC(C)C)C2)(c2ccccc2OC)C1=O 12036499 OPLASTJMIJZMTP-CCLHPLFOSA-N 486.609 2.972 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 12184072 BUXWOTCLTXCXPZ-LVXARBLLSA-N 463.534 2.613 0 50 JFAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2ccnc(Cl)c2)CC3)cc1 12457419 XGSPOXITXFYTSH-UHFFFAOYSA-N 496.951 2.542 0 50 JFAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2cnn(C)c2)CC1=O 14535276 LNFVJXPXOXRVJW-HXUWFJFHSA-N 482.503 2.916 0 50 JFAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)Oc3ccc(Cl)cc3)C[C@H]12 14746908 XKBAULVRODGXCN-RBUKOAKNSA-N 459.955 2.783 0 50 JFAA O=C1CC[C@@H](N2CCN(c3ccccc3F)CC2)CCN1CCS(=O)(=O)c1ccccc1 14982405 HTLVRJGCAKMGRN-HXUWFJFHSA-N 459.587 2.803 0 50 JFAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1Cl 16447777 UVFFSIPZIGIELS-UHFFFAOYSA-N 497.042 2.947 0 50 JFAA COc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)c(OC)c1 169757820 LYWFLALLJSQDQI-FQEVSTJZSA-N 457.870 2.873 0 50 JFAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@@H](CCO)c3ccccc3F)cn2)CC1 1875327154 SFMCDAHTHSIHJS-IBGZPJMESA-N 474.537 2.918 0 50 JFAA Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnc2c(c1)c(O)nc(=O)n2Cc1ccccc1 2325708165 OYZAMFQWTLQPJH-UHFFFAOYSA-N 484.560 2.858 0 50 JFAA CN(Cc1cccc2cc[nH]c12)S(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325825683 ZEKZIWIYSAVMIM-UHFFFAOYSA-N 463.357 2.942 0 50 JFAA COc1cc(CN2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)ccn1 2356137279 ITUNIPYIUFQNCV-QSJFZTKYSA-N 489.620 2.529 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 2278029 GMOJPYKZQMJHSJ-LAFOYAEKSA-N 479.583 2.597 0 50 JFAA CCOC(=O)CCNC(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 11913637 ZYKFCVRNCXKARS-UHFFFAOYSA-N 482.581 2.817 0 50 JFAA CN(Cc1cscn1)C(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1ccnn1C)CC2 14535227 VQLGDYGCNCIVPE-UHFFFAOYSA-N 475.578 2.592 0 50 JFAA O=C(c1csc2c1CCCC2)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1 14542259 SPTZNLLNTWETRL-UHFFFAOYSA-N 491.617 2.938 0 50 JFAA CN1CCC[C@@H](CN(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 39421350 LTBFSCNNJAEJFM-FQRUVTKNSA-N 466.557 2.608 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(CCc3c[nH]c4ccccc34)C1=O)CC2 170625233 KMMFXYCTPRCKGR-NRFANRHFSA-N 476.533 2.623 0 50 JFAA biogenic CCOC(=O)c1csc(CCNC(=O)[C@@H]2CC(=O)c3sc(NC(=O)[C@@H](C)CC)nc3C2)n1 299762829 BKSUFWAXFUUSAX-RYUDHWBXSA-N 478.596 2.865 0 50 JFAA Cn1cc(N2CCN(C(=O)c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)S2(=O)=O)cn1 1875343504 LHRQRJHKDZNDIV-UHFFFAOYSA-N 483.594 2.782 0 50 JFAA COc1ccc2cc(CNC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(C)cc3)ccc2c1 1875387994 IQIASBNZRAKEBO-OFNKIYASSA-N 454.548 2.597 0 50 JFAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 916300 VKXLAFUTXCVAEP-QGZVFWFLSA-N 465.597 2.654 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1)Cc1ncc[nH]1 11911837 OOAQPBJAZHQPTD-QFIPXVFZSA-N 469.630 2.770 0 50 JFAA COc1ccc(OC)c(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4C)n3CC2)c1 11963399 TWGULPVVRTVBIK-UHFFFAOYSA-N 463.582 2.943 0 50 JFAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NC[C@@H]3COCCO3)CC2)cc1 12470104 TUWMZHFMCYXNBZ-RUZDIDTESA-N 467.610 2.570 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 16267107 GEMHJXGKRWDJDG-UHFFFAOYSA-N 473.595 2.795 0 50 JFAA COC(=O)C1=C(O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)C(C(=O)OC)=C1C(=O)OC 19865645 GTNBIRWHMNTAFZ-GOSISDBHSA-N 468.458 2.934 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239322016 JAZHFDVHOFZQIP-NJNJRUFASA-N 451.519 2.889 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239322018 JAZHFDVHOFZQIP-WUUBBFJUSA-N 451.519 2.889 0 50 JFAA COc1ccc2cc([C@@H](CC(N)=O)c3oc(CN4CCCCC4)cc(=O)c3O)c(O)nc2c1 253623963 WDUDZAYIBSZCQB-QGZVFWFLSA-N 453.495 2.601 0 50 JFAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O 409414839 POOYLMAHGXGXHC-ILWGZMRPSA-N 474.602 2.610 0 50 JFAA biogenic CN1CCCOc2cccc(c2)[C@@H]2N(C(=O)c3ccnn3C)CC[C@]23C(=O)N(CC1=O)c1ccccc13 952863292 HSLQEDINWUCMQU-LBNVMWSVSA-N 499.571 2.533 0 50 JFAA Cc1ccc(N2CCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(CCN(C)C)C3=O)CC2)c(C)c1 11912577 YQJGAXWSVYBYTQ-NDEPHWFRSA-N 494.611 2.740 0 50 JFAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)CCN1CCCCC1=O)CC2 12200732 MISCQFVXUOBXPI-FTJBHMTQSA-N 490.604 2.844 0 50 JFAA CCN(C[C@@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12247557 UEKSZTHOJWBWDY-WNCULLNHSA-N 479.577 2.965 0 50 JFAA COc1ccc(OC)c(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3OC)c2=O)c1 12446431 DLJCPNKBKLBPRU-UHFFFAOYSA-N 490.516 2.829 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)CCc2cccs2)CC1=O 14532880 ASQUCIRUWWOGOC-HXUWFJFHSA-N 474.579 2.509 0 50 JFAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)C[C@H]1C[C@H](C)NC(=S)N1)C2 208231902 LSFZEEKVZCVACF-JQHSSLGASA-N 467.591 2.883 0 50 JFAA O=C(NC1CCN(CC2CCCCC2)CC1)[C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 253427484 MRAAYLXZVAVKDD-OAQYLSRUSA-N 484.062 2.890 0 50 JFAA Cc1ccc2c(c1)N[C@@H](C(=O)N1Cc3cnn(-c4ccc(F)cc4)c3CC(C)(C)C1)NS2(=O)=O 2325877723 YQXAASCGLKCWKF-JOCHJYFZSA-N 483.569 2.961 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)/C=C/c4ccccn4)CC3)C2=O)cc1 12182745 IZOTYPRVCMVRJA-MLYOZINFSA-N 462.550 2.895 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12191571 SEOQHHBAKJDQMB-RXFWQSSRSA-N 498.530 2.767 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccsc3)C2)nn1 14993295 KMFBYVFEIQNBJR-ICSRJNTNSA-N 473.986 2.954 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(Cc1cc(C)cc(C)c1)CC2 19742017 CQHUKVXKVGATQS-UHFFFAOYSA-N 463.582 2.549 0 50 JFAA CC(C)C[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)OCc1ccccc1 19892114 ISPBPVLFJJIJBT-BVYCBKJFSA-N 456.539 2.937 0 50 JFAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCC2(N3CCOCC3)CCCCC2)nn1 20450776 LIHRGUBGSHMHTD-UHFFFAOYSA-N 471.577 2.782 0 50 JFAA CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OCC 34143366 XBMQWEOZVKSQEB-NRFANRHFSA-N 490.578 2.825 0 50 JFAA O=C(NCCc1ccccc1)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1 58136009 MCFGWWMOEWESAV-RUZDIDTESA-N 475.568 2.559 0 50 JFAA O=C(c1ccc(N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 109416123 YRUNSLULAGTDAG-UHFFFAOYSA-N 499.511 2.569 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@@H](CCSC)c3nnc4ccccn34)C2=O)cc1 223224432 FSEQSHOGWURRNV-RBUKOAKNSA-N 496.593 2.549 0 50 JFAA O=C(O)CN1C(=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]2c1ccc(Br)cc1 238881838 BKXAIHBEWJHDDZ-CQXVLEBTSA-N 521.414 2.757 0 50 JFAA CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c(F)c1 899900474 DXLMYUWDNAHUAE-MHZLTWQESA-N 492.551 2.633 0 50 JFAA CC[C@H](NC(=O)NC1CCN([C@@H]2CCCC[C@@H]2O)CC1)[C@@H]1CN(Cc2ccccc2)CCO1 1478136226 OCARLQMXGOCNJB-NDBXHCKUSA-N 458.647 2.733 0 50 JFAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)C1CCNCC1)C[C@H]32 1857726436 QVKOIYNHWFJZQJ-AMGIVPHBSA-N 461.562 2.846 0 50 JFAA C[C@@H](NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F)c1ccccc1 1425624 LJPRVRXAQCYSPY-OAHLLOKOSA-N 481.553 2.591 0 50 JFAA COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3sccc32)cc1OC 9598614 OIQDCULIPTUVMZ-UHFFFAOYSA-N 483.521 2.729 0 50 JFAA CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@@H]2OC(=O)c1ccc(OC)cc1 238808941 GAZDXIGXYWVWQX-HJZSLDPJSA-N 643.774 2.715 0 50 JFAA biogenic CC(C)(C)n1cc([C@H]2N(C(=O)[C@@](C)(O)CN3Cc4ccccc4C3=O)CC23CCOCC3)cn1 2325756204 LMXQUOAKMMCWID-BWKNWUBXSA-N 466.582 2.725 0 50 JFAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccccc2)c1 1146055 BBXNSYKXYGMECF-UHFFFAOYSA-N 469.519 2.637 0 50 JFAA CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(SC)cc1 4196185 KOGDCWJXKPVPPR-UHFFFAOYSA-N 450.582 2.861 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)c1cccc(F)c1F)CC2 12212985 UIYGIMUISBMEFX-UHFFFAOYSA-N 473.501 2.825 0 50 JFAA CCCc1cc(C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3CCc3ccccc3)C2)no1 14746708 IVYXHMJRORBILW-UHFFFAOYSA-N 477.565 2.737 0 50 JFAA CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1 20412882 USTBDEOKBVZNHU-UHFFFAOYSA-N 455.946 2.908 0 50 JFAA CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccc(F)c(/C=C4\SC(=O)NC4=O)c3)n2)CC1 34443358 WZGVKWZJGXGNDP-BOPFTXTBSA-N 471.470 2.788 0 50 JFAA CN1CCC(Oc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1 65365334 GLBKBJVGMQQWKJ-UHFFFAOYSA-N 457.596 2.874 0 50 JFAA COc1ccccc1/C=C/CN1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 105265600 FQVLELOTJWUMOB-ACEFXKBSSA-N 453.587 2.708 0 50 JFAA COc1ccc(N2C[C@H](C)N[C@H](C)C2)nc1NS(=O)(=O)c1ccc(Br)c(F)c1 141589994 OBRLDJUAOQINGH-TXEJJXNPSA-N 473.368 2.979 0 50 JFAA COc1ccc2cc1OCCCCN(C(=O)C1CCOCC1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704323833 ZTRWTBAYYILBTN-XPWALMASSA-N 485.625 2.765 0 50 JFAA CC(=O)N1CCc2cc(NC(=O)COC(=O)c3cccc(CN=c4nc(C)cc(C)[nH]4)c3)ccc21 1875350846 CDFSVAWEXMGLIN-UHFFFAOYSA-N 473.533 2.832 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1OC 839916 TWMRRYJGGLJEHU-UHFFFAOYSA-N 455.536 2.919 0 50 JFAA CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1 12380149 KJAAWOHOIDZFKC-UHFFFAOYSA-N 453.410 2.949 0 50 JFAA Cc1cc(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)nn1C 14530732 GZFJYRBTQVPESL-UHFFFAOYSA-N 460.582 2.637 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 253413816 VTHDCSIUBNVWHF-AJSBUHFISA-N 465.598 2.744 0 50 JFAA biogenic COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCC(C(N)=O)CC4)c3C3CC3)nc1-2 12190568 NMESDKZJYDWEOP-UHFFFAOYSA-N 472.549 2.651 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(C2CCN(C(C)C)CC2)C3)c1 14541596 RFGGGCDPSNEAOV-HSZRJFAPSA-N 495.668 2.768 0 50 JFAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)[C@@H]1Cc3ccccc3O1)C2 14741939 DSLLGCYHWRHSEF-QHCPKHFHSA-N 460.534 2.730 0 50 JFAA CN1Cc2ccccc2C[C@@H]1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)Nc1cccc(N2CCNC2=O)c1 39372075 AQTDKFKEJHCTNB-DNQXCXABSA-N 487.604 2.840 0 50 JFAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]([C@H]3CCOC3)N3CCOCC3)cc2)cc1C 109133291 NOAPJAKDPAFGQR-URXFXBBRSA-N 487.622 2.571 0 50 JFAA COC(=O)C[C@H](c1cccc(O)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225427469 YPFGOJCXWLUXKL-PLMTUMEDSA-N 492.528 2.527 0 50 JFAA biogenic CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@H]32)C1=O 229888472 DXTQZHYOQPSRLT-BVZFJXPGSA-N 465.554 2.563 0 50 JFAA O=C(OC[C@@]1(F)O[C@@H](n2ccc(O)nc2=O)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 1772715853 MNXZLXFJRVGWKI-ISJRUSPKSA-N 472.400 2.564 0 50 JFAA CCCCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c2ccccc21 12614400 MQBWXEUSCWBCOU-VXPUYCOJSA-N 460.515 2.808 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)[C@H]1CCCO1)C2 14988353 BOAXLXYHWBAMCS-MRXNPFEDSA-N 470.613 2.553 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)CCc1ccc3c(c1)OCO3)CC2 15000087 ALFMYYJHXSOUQM-XMMPIXPASA-N 490.564 2.546 0 50 JFAA CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)CC1 16345976 OEDPJEKJPUNIHE-LJQANCHMSA-N 473.595 2.959 0 50 JFAA O=C(NCCN1CCOCC1)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1 19884277 DMNFHAIZULRLCI-SAPNQHFASA-N 464.385 2.730 0 50 JFAA CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O 38205304 ZSWCAYGIIPVGKX-XOYGFPHKSA-N 492.553 2.732 0 50 JFAA CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)CC1 72434105 BAWUUMKPDMSHLR-UHFFFAOYSA-N 474.602 2.758 0 50 JFAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1 238901751 MKXYAQWMYZNEGM-WLESZVBESA-N 470.572 2.693 0 50 JFAA Cc1cc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)n(C)n1 1857704078 CQRPMDLKRNYMTC-HXUWFJFHSA-N 460.600 2.516 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2800005 QHJMWGJIPVNUJP-RPXHZFJKSA-N 456.955 2.668 0 50 JFAA CCn1ncc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)c1C(=O)N1CCOCC1 2805107 MAKRYPXKPQHSEZ-UHFFFAOYSA-N 462.860 2.581 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2cccc(OC)c2)C1=O 11787680 MARYWNSSVPDIMU-CUBQBAPOSA-N 494.588 2.936 0 50 JFAA CCOC(=O)C1=C(CN(CCOC)C(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1cccc(F)c1 12412613 FYMPWLQDTQIADC-JOCHJYFZSA-N 485.512 2.794 0 50 JFAA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3cnn(CC(=O)NCc4ccco4)c3)C2)cc1Cl 12845872 UDISLTCPZRXSHE-FQEVSTJZSA-N 487.900 2.595 0 50 JFAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3cncs3)CC2=O)cc1 14745818 YRRCFJXWRHTLKX-FQEVSTJZSA-N 452.536 2.617 0 50 JFAA COC(=O)c1sc2nc(CN3CCN(C(=O)c4ccco4)CC3)ccc2c1NC(=O)[C@H]1CCCO1 20905460 ZLTDRUXPQSNGIY-QGZVFWFLSA-N 498.561 2.751 0 50 JFAA CN(C)CCCNC(=O)[C@@H]1C[C@H](CN2CCN(C)CC2)CN(Cc2ccc3ccccc3c2)C1 23352445 RWFZOUREWUCCDH-SHQCIBLASA-N 465.686 2.593 0 50 JFAA CC(C)(C)OC(=O)N1CCOCCOCCN(Cc2ccc([N+](=O)[O-])cc2)CCOCCOCC1 55441098 FGKHAYUKVJRAKW-UHFFFAOYSA-N 497.589 2.714 0 50 JFAA CCN(CC)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 59749702 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460.962 2.707 0 50 JFAA Cc1occc1C(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 12134753 NUIONDLWAXSYBI-RUZDIDTESA-N 470.545 2.674 0 50 JFAA CC(C)C[C@@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)Cc1cccc(C(F)(F)F)c1)CC2 14879100 APXGRZWDFAAGGY-LJQANCHMSA-N 494.562 2.689 0 50 JFAA O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1 19732754 YHLOEOHWTGKUQL-SFHVURJKSA-N 472.339 2.628 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3Br)CC2)cc1 19853325 NYXXCCLJLZQIRA-UHFFFAOYSA-N 452.374 2.914 0 50 JFAA CC(C)CN1C[C@H](OCc2ccccn2)CN(C(=O)[C@@H]2CC(=O)OC23CCCCC3)CC1=O 20600547 AYAVCJKQRCKINB-SFTDATJTSA-N 457.571 2.560 0 50 JFAA CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 195991256 TWLMWUCVJNOKKT-NSISKUIASA-N 484.698 2.960 0 50 JFAA in-vitro COc1ccc([C@@H]2Cn3nnc(CN4CCN(C(=O)c5ccc6cc[nH]c6c5)CC4)c3CO2)cc1 263617113 MCYQXURVOYPRDR-VWLOTQADSA-N 472.549 2.998 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 1195648 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GLGRYKHUCOPEHD-UHFFFAOYSA-N 456.450 2.595 0 50 JFAA Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(-n5ccnc5)ncn4)CC3)s2)cs1 82230215 WWUYEGXASWKNON-UHFFFAOYSA-N 473.609 2.667 0 50 JFAA COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O 217821379 LLTMHNHGRDEIBU-SFHVURJKSA-N 468.506 2.876 0 50 JFAA biogenic NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)/C=C/c2ccccc2)cc1 222041995 BLYVDZVRZNNRNI-VHDCTBRNSA-N 481.618 2.866 0 50 JFAA O=C(O)CCCN1C(=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 239433071 XEIVENHSMBTYFE-TYZICILISA-N 476.601 2.836 0 50 JFAA COCC(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1 299765528 HTUKIIDWEGJMMZ-UHFFFAOYSA-N 460.430 2.555 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2Cl)C1=O 299769282 LKOJOTIVKHFGTH-SANMLTNESA-N 483.996 2.718 0 50 JFAA O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 1772492659 AZLAMAJGRJSGCD-WWPVKYPJSA-N 465.598 2.792 0 50 JFAA O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCC(CN2CCCCC2=O)CC1 1875326734 SXOXEZULOSOQCW-UHFFFAOYSA-N 467.657 2.716 0 50 JFAA CC(C)C[C@@H](C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)C(C)C 2325825028 ACYVTGWWNBBBTN-GFCCVEGCSA-N 460.394 2.763 0 50 JFAA Cc1c(Cl)cc(I)cc1C(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1 2325870172 MAVBAGGEXVXCBK-DTORHVGOSA-N 451.644 2.501 0 50 JFAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(OCC)c2)C1=O 1166999 XFWFWAPOUSAYEY-KPKJPENVSA-N 477.276 2.995 0 50 JFAA COc1ccccc1/C=C/CN1CCc2nnc([C@H](NC(=O)[C@@H]3CCOC3)C(C)C)n2CC1 11839143 FQVLELOTJWUMOB-SLMGFHIASA-N 453.587 2.708 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1ccn(C)n1)C2 14957349 XMJQVASNLSCJHC-UHFFFAOYSA-N 492.623 2.636 0 50 JFAA COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)CCC1CCCCC1)C2 14994249 CKWZCSDSOIESDH-UHFFFAOYSA-N 472.629 2.705 0 50 JFAA COC(=O)c1ccc(N(Cc2cc3c(cc2Br)OCCO3)S(C)(=O)=O)cc1 1875323031 TVGWYLHWBXHKEC-UHFFFAOYSA-N 456.314 2.973 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 708730 XBPDWQRHPGUERR-JCAJYURWSA-N 452.507 2.946 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 1217062 XNNICRFUICUXQO-AFHVAHMMSA-N 480.542 2.521 0 50 JFAA CCOC(=O)N[C@](Nc1sc2c(c1C(=O)OCC)CCN(C)C2)(C(=O)OCC)C(F)(F)F 8854917 UAYSHZWIZGGPHQ-GOSISDBHSA-N 481.493 2.892 0 50 JFAA COc1cc(C[C@]2(CCC(=O)N3CCN(Cc4ccc(C)cc4)C(=O)C3)CCC(=O)N2)ccc1F 11868575 KDJRNQOYSOKEKK-HHHXNRCGSA-N 481.568 2.985 0 50 JFAA Cc1nonc1N1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)CC1 11881328 CGWBNGRMDFIOIJ-AREMUKBSSA-N 479.581 2.694 0 50 JFAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)c1[nH]c(C)cc1C)CC2 12130796 JNIWNBJKGNPYNI-UHFFFAOYSA-N 469.563 2.961 0 50 JFAA COC(=O)c1cn([C@@H]2CCCC[C@H]2NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nn1 230063670 KIFKOUBTXQLGJA-FDQGKXFDSA-N 479.459 2.737 0 50 JFAA O=C(Cc1ccccc1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11912856 UUXKHDBUQJXNPX-IBVKSMDESA-N 480.540 2.628 0 50 JFAA COc1ccc([C@]2(CC(=O)N3CCC[C@@H](C(=O)c4cccnc4)C3)CC(=O)N(C3CC3)C2=O)cc1 12041619 RGJOBQJQHCYIOH-WINIVTDRSA-N 475.545 2.761 0 50 JFAA Cc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)c3cn4ccccc4n3)CC2=O)cs1 14531220 LSYWGYYKCYCPLP-FQEVSTJZSA-N 476.562 2.564 0 50 JFAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCCc1ccccc1 245257258 XXAWSOFFDCTZEI-MXVIHJGJSA-N 492.041 2.900 0 50 JFAA CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]3[C@H](C)C(=O)C[C@@H](c5ccco5)N3C(=O)[C@H]24)c1 252694638 NSUJNRIEBKWESB-SJQQUIJZSA-N 490.512 2.896 0 50 JFAA COc1ccc([C@H]2Cn3nnc(CN4CCN(C(=O)NCCc5ccccc5)CC4)c3CO2)cc1 263616966 LKPZHKQHYSDHIK-RUZDIDTESA-N 476.581 2.628 0 50 JFAA COc1ccc2[nH]c(C(=O)N3[C@H]4CC[C@@H]3CNC(=O)c3cc(F)ccc3OCCNC(=O)C4)cc2c1 1857740555 JOYQMPOPUVWUPE-ZWKOTPCHSA-N 494.523 2.618 0 50 JFAA CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2nnc([C@@H]3CCCO3)s2)cc1 1875309095 QZHDYUTWXCLEQQ-IRXDYDNUSA-N 464.569 2.774 0 50 JFAA O=C(Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)c1ccc(NCCn2ccnc2)cc1 1875313471 RNUMGDQMMHBVFG-UHFFFAOYSA-N 469.552 2.900 0 50 JFAA COc1cc(OC)c(C2=NO[C@@H](C(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1Cl 1059894 PCZLBUNMONYPST-OAQYLSRUSA-N 475.904 2.974 0 50 JFAA CCN(CC)C(=O)c1sc(NC(=S)N2CCC3(CC2)OCCO3)c(C(=O)OC)c1C 2856696 CFLWVSNAHANTQO-UHFFFAOYSA-N 455.602 2.861 0 50 JFAA COCCNC(=O)c1cn(CCC(C)C)cc(C(=O)N(C)CCOc2ccc(C)cc2)c1=O 11908964 XWZGRYBYCOCZHR-UHFFFAOYSA-N 457.571 2.730 0 50 JFAA COC(=O)c1c(S(=O)(=O)Nc2cc(C)cc(C)c2)sc2c1CCN(C(=O)c1ccnn1C)C2 12246673 CJHDFBZHKAAGJB-UHFFFAOYSA-N 488.591 2.884 0 50 JFAA CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713782 HZNNXPYBOPPXHJ-OAQYLSRUSA-N 459.568 2.651 0 50 JFAA Cn1cc(CN2C[C@H](OCc3cccnc3)CN(Cc3c[nH]nc3-c3ccccc3)CC2=O)cn1 14530964 OKBXSSDXGWAFNF-XMMPIXPASA-N 471.565 2.635 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)c3ccc4c(c3)OCCO4)CC2=O)cs1 14740820 FEXYTSKVTMUTDR-OAQYLSRUSA-N 494.573 2.688 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(O)cc3)CC2)C1=O 14879930 JDKSGMTZSLHXGQ-RUZDIDTESA-N 455.530 2.923 0 50 JFAA CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCN3CCCC[C@@H]3C)cc21 40450363 XXASQCLVGKNBEM-AWEZNQCLSA-N 458.422 2.901 0 50 JFAA O=C(O)c1ccc(C(=O)NCC2(Cn3cc(-c4ccc([C@@H](O)C(F)(F)F)cc4)nn3)CC2)nc1 1875322845 KIPKNCOXAUYLNB-GOSISDBHSA-N 475.427 2.844 0 50 JFAA N=c1cc[nH]cc1-c1cn(C[C@H]2CCCN2C(=O)C[C@@H]2CCCc3ccc(C(=O)O)cc32)nn1 1875354237 RUPYDMVCAUUEHO-PKOBYXMFSA-N 460.538 2.952 0 50 JFAA Cc1ccc(-c2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cc1Br 1875355473 KZAJVUUQCWYSTM-IBGZPJMESA-N 480.322 2.766 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)CC1 780793 BZHLZEHGNYQVRM-UHFFFAOYSA-N 477.558 2.626 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(C)cc2)cc1Br 817185 HBPRJULJEAGQLN-UHFFFAOYSA-N 483.384 2.820 0 50 JFAA Cn1ccnc1SCCNC(=O)c1cc(NS(=O)(=O)c2cccs2)c2c(c1)ncn2C 11784900 NTNSYGJSBWIZAQ-UHFFFAOYSA-N 476.609 2.691 0 50 JFAA CC[C@]1(C2CCN(C(=O)c3c(C)noc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12208066 QOONYRMLSRTDMV-XMMPIXPASA-N 468.510 2.773 0 50 JFAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1C[C@@H](c1ccncc1)N1CCOCC1 15001760 CLDAADIEVUILHZ-UPVQGACJSA-N 456.562 2.644 0 50 JFAA O=C(N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19333872 YZKHUGKYMRXCCF-CMPLNLGQSA-N 464.596 2.652 0 50 JFAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@@H]1CCCN12 136639539 ZAXCYTAEYWYOIT-FGFYRLLUSA-N 493.585 2.997 0 50 JFAA C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12)C(=O)Nc1cccc2ccccc12 229966476 CBXWEHZCCRTGAR-YAQDWVJMSA-N 470.522 2.680 0 50 JFAA biogenic COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c1O 253623994 YJIFHTDKKQMPIK-LJQANCHMSA-N 478.501 2.843 0 50 JFAA biogenic COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cn4cccnc4n3)C[C@@H]21 1875241584 UHWZVKQPAMIWME-RBUKOAKNSA-N 499.527 2.906 0 50 JFAA C[C@H](c1ccncc1)n1cc(C[C@]2(C(=O)O)CCN(C(=O)c3cccc(C(F)(F)F)n3)C2)nn1 1875355537 MJXJWVSCWHMLAF-SPLOXXLWSA-N 474.443 2.856 0 50 JFAA COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 693405 CMHZGZRXYMEPMQ-UHFFFAOYSA-N 454.870 2.714 0 50 JFAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 861889 ISHSZIWGWAFUIE-IYMWYRQMSA-N 478.526 2.536 0 50 JFAA Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2CCCc2ccccc2)n(C)c1=O 6444940 YFTIPHMCZCDJKT-UHFFFAOYSA-N 463.563 2.797 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)c(F)c1 12152418 OZNNKAXHCCMUHM-RXFWQSSRSA-N 482.556 2.508 0 50 JFAA Cc1noc(C)c1CO[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC(=O)N(CC(C)C)C1 14540040 OSQRGXXSJHJKEH-HSZRJFAPSA-N 495.624 2.975 0 50 JFAA CC(C)C[C@H](NC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1)C(N)=O 14987644 HPVXVQODAVMGHR-SFHVURJKSA-N 462.510 2.565 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)c3cccc(Cl)c3)CC2)c1)C[C@H]1CCC(=O)N1 15072841 OJKCUYZOFKJOOH-HSZRJFAPSA-N 485.028 2.887 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)C2=O)cc1 409413419 APDGGZSKDNZHTG-GVUGMSOTSA-N 478.593 2.932 0 50 JFAA CS(=O)(=O)N1CCC(c2nnc3sc(-c4cccc(I)c4)nn23)CC1 826651555 PIFDHNVBKGKRJQ-UHFFFAOYSA-N 489.364 2.596 0 50 JFAA CN1CCO[C@H]([C@H](NC(=O)N[C@@H]2CCN(C(=O)COc3ccccc3)C2)c2ccc(Cl)cc2)C1 1875324823 CGQYGFRTAYKWNT-JCTONOIOSA-N 487.000 2.691 0 50 JFAA CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](c2cn(CCCC(=O)O)nn2)C2CC2)c1 1875355581 NGSQZJYAKRWOJN-LJQANCHMSA-N 498.005 2.754 0 50 JFAA COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)c1 980574 QTMSZTDZRLMLRR-VVOOWDFBSA-N 494.569 2.910 0 50 JFAA CCOC(=O)[C@@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@H](C)O 2322653 SYOXGLFPQKTXAY-LZDXRCLUSA-N 475.339 2.649 0 50 JFAA CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2c1=O 2477375 VUJYKPPPJUMUHW-UHFFFAOYSA-N 485.585 2.736 0 50 JFAA Cc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)c(C)c1 2805536 GNZSIDMQDBZOPF-KDOFPFPSSA-N 476.605 2.608 0 50 JFAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)Cn1nc3ccccc3n1)CC2 11880330 VPODAKSYFFOANJ-FTJBHMTQSA-N 496.571 2.886 0 50 JFAA CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)CC1 13130438 GHFUZOJVYXCARM-SILNSSARSA-N 467.522 2.775 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1cc3ccccc3[nH]1)C2 14540790 VBNKTBWIPICWOR-UHFFFAOYSA-N 458.522 2.534 0 50 JFAA COc1ccc(CNc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)N(C)C)c2)c(F)c1 14542400 UIQNYGBHHBEBII-UHFFFAOYSA-N 489.573 2.713 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)COC4)N(Cc3ccc(F)cc3)C2)nn1 14994958 GTVYYXVYSMYWGD-IRLDBZIGSA-N 465.485 2.688 0 50 JFAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NCCCN2CCOCC2)C3)c1C 20914895 FMQXQBIWNKZRIA-KRWDZBQOSA-N 470.595 2.596 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCN4CCCCC4)CC3)cc2)CC1 23158507 TUBMOBVFZHXRSC-UHFFFAOYSA-N 471.646 2.645 0 50 JFAA CCOC(=O)c1sc2nc(CN(C)C)nc(NC[C@H](C(C)C)N3CCN(C)CC3)c2c1C 486872093 XSNHSSRNTBMQCO-QGZVFWFLSA-N 462.664 2.922 0 50 JFAA C[C@H](c1ccncc1)n1cc(C[C@@]2(C(=O)O)CCN(C(=O)c3cccc(C(F)(F)F)n3)C2)nn1 1875355538 MJXJWVSCWHMLAF-SZNDQCEHSA-N 474.443 2.856 0 50 JFAA CCN1CCNC(=O)C2(CC=CCOC[C@]3(CN(C(=O)OC(C)(C)C)CCO3)C1=O)CCCCC2 1875369661 ALFISMWQTCZIQB-AREMUKBSSA-N 493.645 2.884 0 50 JFAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Cl)c1Cl 639908 SSQZRPULXOTKAX-UHFFFAOYSA-N 481.379 2.824 0 50 JFAA COc1cc2nc(-c3ccc4c(c3)C(=O)N(N3C(=O)c5ccccc5C3=O)C4=O)oc(=O)c2cc1OC 1189793 KFSGHGLBPDLVMD-UHFFFAOYSA-N 497.419 2.679 0 50 JFAA COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 2871757 VJDHHGQHALKYNA-AWEZNQCLSA-N 453.948 2.509 0 50 JFAA CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N[C@H](C)c2ccccc2)C(=O)CO3)CC1 8604114 UJESAPKKJBGEEJ-GOSISDBHSA-N 471.579 2.710 0 50 JFAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2 11966255 MYHHAUOVBWMNHP-IBGZPJMESA-N 461.566 2.918 0 50 JFAA CCc1nc2cc(C(=O)N(C)C[C@@H]3COCCO3)cc(NC(=O)c3ccccc3OC)c2n1C 11971118 PBRFDPQQSFBXCF-QGZVFWFLSA-N 466.538 2.884 0 50 JFAA COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)Cc2ccc(N4CCNC4=O)cc2)C3)nc1 14986187 VGSJSGXLCGHREY-NRFANRHFSA-N 486.528 2.727 0 50 JFAA COc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 16475378 PAKZRSHRBNCFIR-UHFFFAOYSA-N 468.959 2.720 0 50 JFAA Cc1ncc2c(c1CNC(=O)[C@@H]1CCCO1)CCN(C(=O)c1cn3cc(Cl)ccc3n1)C2 299773628 DPRRLJLLLSOLJN-FQEVSTJZSA-N 453.930 2.685 0 50 JFAA COc1cc(C)cc2c1OCC[C@@H]2NC(=O)COCC(=O)N[C@@H]1CCOc2c(OC)cc(C)cc21 2325721725 MSJFWUBWBHBWGV-BGYRXZFFSA-N 484.549 2.917 0 50 JFAA NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 1787034 CJLLXVSXRKXZMM-CQSZACIVSA-N 481.814 2.747 0 50 JFAA COc1ccccc1N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1 2998272 KAQLRTDSMYCDFS-UHFFFAOYSA-N 458.321 2.811 0 50 JFAA CCCN1CCC(N2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)Nc2cccc(SC)c2)CC1 11787673 JVFXFOUCAHRPDB-UGKGYDQZSA-N 486.642 2.915 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1OC 15659596 BZHDALDWPLCLMO-VOSMRYOYSA-N 464.543 2.816 0 50 JFAA COc1ccc(-c2cc(C(=O)O)cc(-c3ccc(OC)c(S(=O)(=O)O)c3)n2)cc1S(=O)(=O)O 15769137 QCNZCAYWVHETCQ-UHFFFAOYSA-N 495.487 2.624 0 50 JFAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCS(=O)(=O)N1CCSCC1 252522873 BIMXQMKXTFBHCY-UHFFFAOYSA-N 450.611 2.751 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 263585181 GAPGMZFVKJTQGF-JAXLGGSGSA-N 471.598 2.550 0 50 JFAA biogenic O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H](c1cccnc1)N1CCOCC1 299791275 CUUQWJKRFAZFGC-ISKFKSNPSA-N 456.562 2.644 0 50 JFAA Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CNCCO4)c4cn[nH]c4n3)cc2)c1 299839939 UAVUYSNDFXWICV-QGZVFWFLSA-N 498.540 2.635 0 50 JFAA COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)C(=O)[C@@H]1C2 886025729 YMFJAERTIFWVSC-COPCDDAFSA-N 498.624 2.554 0 50 JFAA CCN1CCc2nc3ccccc3c(C(=O)N3CCCN(CC(=O)N(CC)CC)CC3)c2C1 1443457875 GTHWJKLSAKQPGO-UHFFFAOYSA-N 451.615 2.629 0 50 JFAA CCN1Cc2ccccc2C[C@H]1C(=O)N1CCC2(CC1)CN(Cc1cc(C)no1)C(=O)CCO2 1857740390 HORVKGDSXGFKKL-QHCPKHFHSA-N 466.582 2.540 0 50 JFAA CCc1cc(C(=O)NCCSCc2cn(C[C@]3(C)CCCC3(F)F)nn2)nn1CCO 1875338287 RRTHIOANYYORRF-IBGZPJMESA-N 456.563 2.518 0 50 JFAA CC(C)Oc1cncc(S(=O)(=O)NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)c1 1875351540 ZVNOVEXGHWTRMP-UHFFFAOYSA-N 461.521 2.882 0 50 JFAA O=C(NC[C@H]1[C@@H](C2CC2)CCN1C(=O)c1cccc2cc(O)ccc12)c1cnc2[nH]nnc2c1 1875361667 YFODTGKCOQIBTO-KNQAVFIVSA-N 456.506 2.882 0 50 JFAA COc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1C[C@H](c2ccccc2)CC1=O 1421370 LOUGDVYABFGIDU-GOSISDBHSA-N 454.504 2.923 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 2852837 LZDHPCSBGRBRCF-UHFFFAOYSA-N 467.613 2.739 0 50 JFAA COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC(C)(C)C)s3)CC2=O)cc1 8908018 WMWCNGQEUVECCA-GFCCVEGCSA-N 463.585 2.545 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2nccn2C)(c2ccccc2C)C1=O 12149437 QOSIOYOSYCPMMH-CPJSRVTESA-N 452.555 2.516 0 50 JFAA CC(C)/C=C/C(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 14963068 BBOLXIGTRTXODH-DRUWVYPFSA-N 458.578 2.671 0 50 JFAA CN1CCN(Cc2ccc3c(c2)CN(C(=O)CN2C(=O)CSC2=O)CCO3)[C@@H](c2ccccc2)C1 23362384 XSSZOOBNLWNLHP-JOCHJYFZSA-N 494.617 2.592 0 50 JFAA COC[C@H](CCCNC(=O)OC(C)(C)C)NCCNS(=O)(=O)c1cccc(Cl)c1 225632676 SUNXMYPVOFGLSP-INIZCTEOSA-N 450.001 2.528 0 50 JFAA CN(C)CCNC(=O)c1ccc(CNC(=O)c2ccn([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1 1875325036 GNDSWTULMWVGDG-NRFANRHFSA-N 498.628 2.677 0 50 JFAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)C4SCCCS4)CC3)C2)cc1C 1875347015 HQDZQSHVWCGLHT-LJQANCHMSA-N 491.679 2.723 0 50 JFAA O=C(CCCn1cc(-c2cccc3[nH]ncc23)nn1)NC[C@H](Cc1ccc(F)cc1)C(=O)O 1875353641 ARSYNYIGJUYCIL-INIZCTEOSA-N 450.474 2.800 0 50 JFAA Cc1nn(C)c(C)c1CN(C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O)C(C)C 12192080 FRBKCHSVDVACNG-SANMLTNESA-N 485.604 2.562 0 50 JFAA C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 12380423 WJWHTECXJVFVSA-INIZCTEOSA-N 479.986 2.568 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(N3CCCCC3)cc1)CC2 14534494 YQYORRDXFWSZGD-UHFFFAOYSA-N 493.608 2.775 0 50 JFAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CO)cnc2n1CCc1ccccc1 14744916 CSOYBQVQZHDPCK-OXJNMPFZSA-N 466.538 2.976 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1coc3ccccc3c1=O)CC2 20598718 MZTLPLFGQXDSFJ-IBGZPJMESA-N 494.544 2.748 0 50 JFAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(Cc3ccc4c(c3)OCO4)CC1)C2 23353422 VCFWBVQHXJVXAG-OAQYLSRUSA-N 479.625 2.840 0 50 JFAA COc1cccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 84459754 OKNILWKYNFQNKR-OAQYLSRUSA-N 489.572 2.502 0 50 JFAA CCOc1ccccc1NC(=O)CN1C(=O)N[C@@H](c2ccccc2OCC)C2=C1COC2=O 169758134 PQMSWMAWXONCFM-QFIPXVFZSA-N 451.479 3.000 0 50 JFAA COC[C@@H](CCCNC(=O)OC(C)(C)C)NCCNS(=O)(=O)c1cccc(Cl)c1 225632706 SUNXMYPVOFGLSP-MRXNPFEDSA-N 450.001 2.528 0 50 JFAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349241 MTPPQBWTGIHMPB-FHZZTQNISA-N 494.625 2.512 0 50 JFAA COc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N(C)Cc2cnn(C)c2)C3)c1 299769106 JBJCUOFZXSLHLE-OAHLLOKOSA-N 453.524 2.541 0 50 JFAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc(-c4sccc4Br)nn3)C2=O)C(=O)N1 1875356870 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16275765 VFYJHOCLZLQIKY-UHFFFAOYSA-N 495.985 2.845 0 50 JFAA Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCN([C@H](C)c3ccccc3)C2)C1 245224939 IMGRHYGUGBKSGT-JRGCBEDISA-N 460.600 2.644 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(OC)cc1 263586140 QOEFAUQEHOMKAN-QSHYMPABSA-N 457.615 2.954 0 50 JFAA biogenic Cc1cc(O)nc(N2CCC[C@@H](NC(=O)c3cccc(C)c3I)C2)n1 1303598036 PBSBNFYPRMMASU-CYBMUJFWSA-N 452.296 2.802 0 50 JFAA COc1ccc2cc1OCCCn1cc(nn1)-c1cccc(c1)C(=O)N1CCCN(CC1)C2=O 1704333278 YICXNSLAMYCZCK-UHFFFAOYSA-N 461.522 2.725 0 50 JFAA COc1ccc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)n3ccccc3nc2=O)cc1 1848443046 SYMOOTCSLJHCSW-NRFANRHFSA-N 459.502 2.995 0 50 JFAA CC(=O)N1CCC[C@H](c2nc(-c3ccc(N(C)C)nc3)nn2C[C@H]2COc3ccccc3O2)C1 1875335471 NBGVISFXNJKDMG-PMACEKPBSA-N 462.554 2.972 0 50 JFAA Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2noc(C)n2)c(-n2cc(Cn3ccccc3=O)nn2)c1 1875340508 FJMLEDAJDKQKOK-DEOSSOPVSA-N 481.516 2.997 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)[C@H]3CCCC4(CCC4)C3)c(Br)cc21 2325825275 KRHQMTNGFYOXIA-LBPRGKRZSA-N 470.389 2.805 0 50 JFAA Cn1cc(-c2ccc(-n3nc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3-c3ccco3)cc2)nn1 2325899400 BPVPOSSRPHJDGD-UHFFFAOYSA-N 489.517 2.828 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O 11786510 NSPCUPMINRDDJR-DFBJGRDBSA-N 460.546 2.667 0 50 JFAA CC(=O)[C@@H](C)CC(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 11787893 DOULCFUNSCGAKI-IVCQMTBJSA-N 457.546 2.923 0 50 JFAA CC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)Cc1cccc3ccccc13)CC2 11966368 NVOKQWMLOIFNLC-QHCPKHFHSA-N 476.625 2.824 0 50 JFAA Cc1ccccc1-c1cc(C(=O)N2CCC(N3CCC[C@H](CO)C3)CC2)cc(-n2cnnn2)c1 11974750 OWUZRFUZTNEGLX-FQEVSTJZSA-N 460.582 2.947 0 50 JFAA Cc1noc(C)c1CC(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14535177 YGOZTPZZRWSRCC-UHFFFAOYSA-N 491.592 2.721 0 50 JFAA CC[C@H]1CN(CCC(=O)NC[C@H](c2cccnc2)N2CCOCC2)Cc2cc(OC)ccc2O1 14997036 YDSYREAEVCCSMA-LADGPHEKSA-N 468.598 2.643 0 50 JFAA O=C(NCc1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2)[C@H]1CCOC1 14998095 SSBJWDXIGAUSNT-KRWDZBQOSA-N 455.946 2.903 0 50 JFAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCOCC5)C4)c3C2=O)c1 15000610 ADYIOFVRPGOEDD-HXUWFJFHSA-N 477.561 2.609 0 50 JFAA CC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 138612906 YWNXESWGEJDAFR-HXOBKFHXSA-N 479.599 2.667 0 50 JFAA Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(C)c1CCC(=O)Nc1ccc(-c2cn(C)nn2)cc1 2332239467 ZESYFIXQOLVBES-UHFFFAOYSA-N 479.566 2.503 0 50 JFAA Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1 781017 OWZBFZYXKUYKHU-IBGZPJMESA-N 468.579 2.899 0 50 JFAA CC(=O)c1ccc(NC(=O)CSc2nnc(CN(C)S(=O)(=O)c3ccccc3)n2C)cc1 1140975 HXGLRZDLHQKRMG-UHFFFAOYSA-N 473.580 2.569 0 50 JFAA Cc1cc2c(=O)n(NC(=O)c3nn(C)c(C(F)(F)F)c3Br)c(C)nc2s1 2778741 GMDRNNOTADCDDS-UHFFFAOYSA-N 450.240 2.974 0 50 JFAA CC(C)N(Cc1nccn1C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 11936624 SROWJIUANKNUAX-SFHVURJKSA-N 451.493 2.567 0 50 JFAA COc1cccc(C[C@]2(C3CCN(Cc4ccc(O)c(OC)c4)CC3)NC(=O)N(C)C2=O)c1 12042343 XJNSDRQVXICHNN-RUZDIDTESA-N 453.539 2.785 0 50 JFAA COCC(=O)Nc1cc(C(=O)NCc2cnc(C)cn2)c2c(c1)ncn2CCc1ccccc1 12152003 OOPKQLZSPVLTKA-UHFFFAOYSA-N 458.522 2.892 0 50 JFAA O=C1CS[C@]2(C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)N1c1ccc(F)cc1 12377319 WVLFOWZMPXWVPH-XMMPIXPASA-N 469.538 2.902 0 50 JFAA COc1ccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c(OC)c1 20058040 GLJFVXHUUYLIMB-UHFFFAOYSA-N 481.593 2.989 0 50 JFAA COc1cc(OC)c(NC(=O)N2CCN(c3ccc(-n4ccc(C)n4)nn3)CC2)cc1Cl 72437820 UNOJQGWCZINSKG-UHFFFAOYSA-N 457.922 2.995 0 50 JFAA O=C(CCn1ccc(O)nc1=O)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703256 OOLSDEVLHVNCFH-JOCHJYFZSA-N 468.598 2.828 0 50 JFAA COC(=O)Cc1cc(Br)ccc1S(=O)(=O)NCCNc1ncccc1C(F)(F)F 1875326585 MPZITBQSCGJFCX-UHFFFAOYSA-N 496.305 2.969 0 50 JFAA O=C(NC1CC1)c1noc([C@H]2CCCN2C(=O)c2cnn3c2N[C@@H](C2CC2)C[C@H]3C(F)F)n1 1875333762 KKWQGDWOZWFITI-KFWWJZLASA-N 461.473 2.536 0 50 JFAA COc1ccc(CN2CC3(CN(C(=O)c4cncc(NS(C)(=O)=O)c4)C3)c3ccccc32)cc1 1875343927 YLRBNDGVXYORIG-UHFFFAOYSA-N 478.574 2.876 0 50 JFAA O=C(NC[C@H]1CN(C(=O)c2cnnc(O)c2)Cc2ccccc21)[C@@H]1CCCN1c1ccccc1 1875359902 SOQSYRMWCQITKX-REWPJTCUSA-N 457.534 2.707 0 50 JFAA O=C(N=c1ccn(-c2ccccc2C(F)(F)F)[nH]1)NCCS(=O)(=O)Nc1ccccc1 2325852641 NGUMOZNITYCJGF-UHFFFAOYSA-N 453.446 2.876 0 50 JFAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)Cn2nnc3c(O)nnc(O)c32)cc1 13959586 KJSWUWDHGXAYLJ-KRWDZBQOSA-N 479.884 2.672 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cc(C(C)C)nn1C)C2 14539557 FTXUKZKCKWVKIP-UHFFFAOYSA-N 489.624 2.921 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(Cc3cccs3)C2)nn1 14981075 JROUFYLPVLQXHX-JTSKRJEESA-N 478.578 2.782 0 50 JFAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)CCC(N)=O)c3)CC2)c1C 14999288 LVRQCWUKERCSJS-UHFFFAOYSA-N 452.599 2.776 0 50 JFAA Cc1ccc(N2C(=O)NC(=O)[C@H]([C@@H](c3ccncc3)[C@@H]3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)C2=O)cc1 239425806 VHHSZSIZEYUING-KOUNCHBCSA-N 525.521 2.580 0 50 JFAA CNC(=O)[C@H](C)Oc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(OC)c2)CC1 1875359113 UWZPBLSKRRIKRW-INIZCTEOSA-N 490.398 2.929 0 50 JFAA CCO[C@H](C(=O)N1C[C@H](F)[C@H](NC(=O)c2c(C)ccc(F)c2Br)C1)[C@H]1CCOC1 2325827323 BWKMKSHKKFTGJM-FRQROOTJSA-N 475.330 2.617 0 50 JFAA COC(=O)[C@]1(NC(=O)[C@H](C)n2cc(-c3cccc4ncccc34)nn2)COc2ccccc2C1 2325853469 QIIOURFYQKBWHS-IVCQMTBJSA-N 457.490 2.717 0 50 JFAA C=CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 2325888894 HBEQICMVWPUCTA-UHFFFAOYSA-N 478.368 2.720 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 631657 APBZPVCCOAJROL-WLJFKGHSSA-N 482.533 2.955 0 50 JFAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc1 953299 NCSSGMBTFGHDCM-CQSZACIVSA-N 461.496 2.633 0 50 JFAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 1171494 UVANZZHHQBGJNG-UHFFFAOYSA-N 479.624 2.883 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(C(=O)[C@@H](OC)c1ccccc1)C2 11782736 QCHNGOFXTVWPCH-IBGZPJMESA-N 478.592 2.592 0 50 JFAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)Cn1ncc3ccccc31)C2 14540453 RJYFYLNQDBQHJA-UHFFFAOYSA-N 489.605 2.718 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N1CCCCCC1)c(=O)n2-c1ccccc1 20220695 YBLFUQZVIWTDPZ-UHFFFAOYSA-N 476.533 2.614 0 50 JFAA COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CCC[C@H]43)C2=O)cc1OC 229903750 AKGILMZUZPSIHG-NBGIEHNGSA-N 467.497 2.675 0 50 JFAA COc1cc([C@H](CC(=O)NCCc2c[nH]cn2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471353 QAABVRRGFKULNG-KRWDZBQOSA-N 477.473 2.840 0 50 JFAA Cc1noc(C)c1CCC(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1940197015 MGCJZRVBHGSLPZ-OAQYLSRUSA-N 454.571 2.643 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1 1066343 VANPZBUMIMAIBY-KRWDZBQOSA-N 467.613 2.819 0 50 JFAA CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 2508868 BFKIFIZWGVJEAP-FQEVSTJZSA-N 462.524 2.850 0 50 JFAA COc1c2c3c(c(OC)c1OC)C1(C[C@H]3N(S(=O)(=O)c3ccc(C)cc3)CC2)OCCO1 3051909 HNHKMEVFPSNTGD-QGZVFWFLSA-N 461.536 2.912 0 50 JFAA O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1 9235830 NBAJSVBCKVCPLO-UHFFFAOYSA-N 461.301 2.840 0 50 JFAA COc1ccc(CCNC2CCN(c3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)CC2)cc1 11839241 KDIXVPCESCNYHB-VWLOTQADSA-N 464.610 2.895 0 50 JFAA Cc1nccn1CCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 11935255 LZPKUNDKKJUFGT-UHFFFAOYSA-N 450.499 2.623 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(CCCc3ccccc3)C2)nn1 12218568 HRNKUIUNNSULEL-QPPBQGQZSA-N 477.565 2.638 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 14991458 XYVRBXIAFKNGQA-HGJFNOKFSA-N 494.611 2.773 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)COc1ccc(Cl)cc1)CC2 14993578 OVOCCMOPVZFMOA-JOCHJYFZSA-N 482.972 2.917 0 50 JFAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccn5)CC4)c3CO2)cc1 169758892 RDSARSMNWBVUHK-HSZRJFAPSA-N 475.549 2.727 0 50 JFAA CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@H](C)O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)cc1 253386058 VLLZQAAEDQPPCC-NFPANJHRSA-N 451.523 2.625 0 50 JFAA O=C(O)C[C@@H](Cc1cn(CC(=O)Nc2ccccc2O)nn1)NC(=O)c1csc(C(F)(F)F)c1 1875359999 WDGPLPXBQPMJAT-GFCCVEGCSA-N 497.455 2.519 0 50 JFAA CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cc(OC)ccc1OC 1053007 GPGYYUPKEAUBCJ-LJQANCHMSA-N 467.569 2.576 0 50 JFAA COc1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c(OC)cc1Br 1174455 YURUNXVQHIUHLU-UHFFFAOYSA-N 471.373 2.986 0 50 JFAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 12128464 IXQBJMDYIJYJDS-NRFANRHFSA-N 467.570 2.818 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CC[C@H](c3ccccc3F)C2)(c2ccccc2OC)C1=O 12158169 VQYOQYVZWRQRPP-QYBDOPJKSA-N 468.525 2.884 0 50 JFAA Cc1cc(C)n([C@H](C)C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)n1 14744558 DJKGQTVJFIEWQE-MRXNPFEDSA-N 467.599 2.639 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)COc2ccccc2Cl)CC3)CC1 14881686 OPSMOMACSMDUGE-KRWDZBQOSA-N 463.962 2.648 0 50 JFAA COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(Cl)c1)CC2 14961211 NNPWPESSHBOZRS-HXUWFJFHSA-N 487.984 2.736 0 50 JFAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(Cc2ccccc2F)CC1 20608527 GMUCBVZMYGLRQO-IBGZPJMESA-N 463.550 2.710 0 50 JFAA COc1ccc(NC(=O)c2c(NC(=O)CN3CCN(C)CC3)sc3c2CCC3)c(OC)c1 22925075 PVZOTQNEPCBEON-UHFFFAOYSA-N 458.584 2.692 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 23017432 SDUZAMQYHZMBKQ-OAQYLSRUSA-N 451.523 2.654 0 50 JFAA C[C@H]1CN(C(=O)c2nc3sccn3c2CNCc2ccc(-n3cncn3)cc2)C[C@@H](C)O1 39429924 ULJZZHASEPMQHK-IYBDPMFKSA-N 451.556 2.516 0 50 JFAA CCOC(=O)c1sc(NC(=O)C[C@H]2N=C(O)N(Cc3ccccc3Cl)C2=O)nc1C 252498667 RHUNUBWEYGWNNQ-CYBMUJFWSA-N 450.904 2.935 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC[C@H]1NC(=O)N(c2ccccc2)C1=O 409413504 IJWKJSLBSRACMV-KSEOMHKRSA-N 456.587 2.631 0 50 JFAA COc1cc(OC)c(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c(OC)c1 12036417 FUHPRZWZCPFJQN-DEOSSOPVSA-N 494.596 2.884 0 50 JFAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCCn3nc(C)cc3C)cc2c(OC)c1OC 12036771 JRXBYCXHFKOSMX-IBGZPJMESA-N 469.586 2.825 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccc(F)c4)C(=O)C3)CCC(=O)N2)cc1 20270906 ZCKHZPCEZLHGTR-AREMUKBSSA-N 467.541 2.677 0 50 JFAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCN1 1875241995 ZUEPFROCJKKFDY-OAQYLSRUSA-N 477.565 2.557 0 50 JFAA CC[C@H](c1ccc(F)cc1)n1cc(C[C@H](CC(=O)O)NC(=O)Cn2ccnc2C(C)C)nn1 1875355449 KSFPXMBOMGGIHK-UYAOXDASSA-N 456.522 2.939 0 50 JFAA O=C(c1cccc(COc2ccc(I)cc2)c1)N1CC[C@@H](NCCO)C1 2325863201 ZYMYXPQLTFWMOM-GOSISDBHSA-N 466.319 2.667 0 50 JFAA CCN1CCN(C(=O)c2ccc(NC(=O)C(=O)NCc3ccc(-c4cccnc4)cc3)cc2)CC1 2325879389 TXHITNHXPIPFCT-UHFFFAOYSA-N 471.561 2.781 0 50 JFAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 1144994 WQCVPPIDRWDCHC-HNNXBMFYSA-N 463.556 2.637 0 50 JFAA Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3ncc4c5ccccc5n(C)c4c3=O)CC2)c1 8610780 NFSAWLRLDPBACZ-UHFFFAOYSA-N 486.620 2.834 0 50 JFAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N[C@H]1CCS(=O)(=O)C1 11787529 ATEDJCJCFOMXIJ-FQEVSTJZSA-N 474.579 2.606 0 50 JFAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)OC)c1C 16361398 WJNVTALSRDYSHY-UHFFFAOYSA-N 450.494 2.875 0 50 JFAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCCN3CCOCC3)c21 23128457 CBYCWMCVVLFJNK-UHFFFAOYSA-N 485.610 2.618 0 50 JFAA COc1ccc(CCNC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)cc1OC 169759887 OESRONQEUKWWCG-HSZRJFAPSA-N 451.479 2.873 0 50 JFAA Cc1nc(C(=O)N2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCN4CCCC4)C3=O)CC2)cs1 299772204 SDOAGRALCLQNFK-AREMUKBSSA-N 495.649 2.933 0 50 JFAA C[C@@H](C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)N1C(=O)c2ccccc2C1=O 1100534 KVJSDZCNIKBYAP-KBPBESRZSA-N 467.547 2.769 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(SC)cc1 6353908 QCOGWFGAZBELKI-SQWSFHKJSA-N 451.573 2.915 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 6489342 ZEMDRGRFRMOOMG-RQLGBQGVSA-N 494.569 2.824 0 50 JFAA COc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21 8619027 ZLBRCINQNWHJOC-UHFFFAOYSA-N 461.565 2.557 0 50 JFAA O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21 14976700 IXKFWNVFUXXEFY-FQEVSTJZSA-N 451.237 2.761 0 50 JFAA in-vitro CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)CC1 16345973 OEDPJEKJPUNIHE-IBGZPJMESA-N 473.595 2.959 0 50 JFAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2 20149116 PKVDMEFRGXAEGE-HSZRJFAPSA-N 468.642 2.794 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2-c1cccc(OC)c1 20345174 LYDSSOZTHOVIPD-UHFFFAOYSA-N 461.474 2.708 0 50 JFAA C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 22309215 JNGZXGGOCLZBFB-IVCQMTBJSA-N 490.510 2.968 0 50 JFAA in-vitro CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1 55142346 GKIRAFNRHNNQRH-UHFFFAOYSA-N 456.612 2.868 0 50 JFAA aggregator CCOC(=O)[C@@H]1CCCN(C2CCN(C(=O)CN3Cc4ccc(OC)cc4O[C@@H](C)C3)CC2)C1 216131678 VKLYJLZPMSJQKT-PZJWPPBQSA-N 473.614 2.544 0 50 JFAA O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 888089232 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HYNOEKONZMRYGB-UHFFFAOYSA-N 482.500 2.541 0 50 JFAA C[C@]1(CNC(=O)c2cnnc3ccccc23)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329100 DOQXCKLMUZOBJP-MHZLTWQESA-N 473.577 2.642 0 50 JFAA COc1ccc([C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)c2c(O)n3ccccc3nc2=O)cc1 2084292133 UEHAGUDKMXVYOB-RBBKRZOGSA-N 473.529 2.651 0 50 JFAA C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)N1CC[C@@H](NC(=O)C2(C3(O)CCOCC3)CC2)[C@H]1C 2325839343 QOJXGLBPKCLMEE-JFIYKMOQSA-N 484.515 2.900 0 50 JFAA CC(C)Cc1ccc(C(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)CN(C)C)n3CC2)cc1 12098497 HWKUDELMGMXAPZ-JOCHJYFZSA-N 468.646 2.940 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)C1=O 12283079 HUXXSCJMBJWNHS-HHHXNRCGSA-N 497.567 2.989 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CCN(Cc2ccc(O)cc2)C3)c1 14742182 ITEUJDISBRIMMH-QFIPXVFZSA-N 476.577 2.801 0 50 JFAA CCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cc(OC)ccc4OC)n3)c2C)CC1 14884493 OHKQCXUANMJPBV-UHFFFAOYSA-N 450.543 2.823 0 50 JFAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1OC 16474297 MNMJTHHFAMKDRP-UHFFFAOYSA-N 464.584 2.684 0 50 JFAA O=S(=O)(CC1CC1)c1ncc(CN2CCC(N3CCCCC3)CC2)n1C[C@@H]1CCCO1 19224748 PDEXIEWRKAXUPV-QFIPXVFZSA-N 450.649 2.696 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4nc(C5CC5)cc(C(F)F)n4n3)CC2)cc1 20616392 RRDJZKKTSVQCLP-UHFFFAOYSA-N 491.520 2.700 0 50 JFAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCC([C@@H](C)N3CCOCC3)CC2)c1=O 20906169 LJJGTESLFSAGGP-HXUWFJFHSA-N 486.657 2.751 0 50 JFAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1 22942460 QLZOMMMZOUPRJG-XMMPIXPASA-N 499.611 2.982 0 50 JFAA O=C1CC[C@]2(C(=O)O)N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 170620113 KASRZUXTRIQKOK-FQEVSTJZSA-N 453.252 2.613 0 50 JFAA CCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 248130865 WVCLOWQJSRKPPN-BILGYAHESA-N 495.963 2.633 0 50 JFAA CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H]4[C@@H](C)C(=O)C[C@@H]2c2ccco2)c1 257372771 NSUJNRIEBKWESB-GFMPEPHWSA-N 490.512 2.896 0 50 JFAA O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)C1CCN(c2ccc(O)nn2)CC1 1775968406 DQPGFSWTDUFXNR-JOCHJYFZSA-N 471.561 2.955 0 50 JFAA COc1cc(-c2nc(-c3ccc(OC)c(OCC(N)=O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526329 ARHSDWYIUJNQMR-UHFFFAOYSA-N 493.472 2.965 0 50 JFAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(I)c(O)c(OC)c1 627153 JZOIWQZURMROCT-UHFFFAOYSA-N 473.263 2.586 0 50 JFAA O=C(Nc1ccccc1)c1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 1152408 NTIZTMMOQZWRQP-UHFFFAOYSA-N 486.571 2.793 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3nc4ccccc4[nH]3)CC2)C1=O 11784319 BIRNLYPTBZTYQJ-HHHXNRCGSA-N 491.592 2.963 0 50 JFAA CC1(C)C(C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)C1(C)C 12129337 JJWMLSPNOMMXIQ-WXTAPIANSA-N 468.598 2.929 0 50 JFAA CCOc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCCCCC2)cc1 12211124 NOHXBTLJGKQFDN-KNQAVFIVSA-N 455.559 2.682 0 50 JFAA O=C(C1=CCCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12247109 ISWQOXIFVYGGCT-OFVILXPXSA-N 452.555 2.747 0 50 JFAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1Cl)c(=O)n2C 12410741 JVGBJYULKHOJSG-UHFFFAOYSA-N 470.913 2.750 0 50 JFAA O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 13496808 JTROLMSCDKTNBL-UHFFFAOYSA-N 492.546 2.828 0 50 JFAA CC1(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3CCCc3ccccc3)C2)CCCCC1 14531935 KXOXZTDPKILGPE-UHFFFAOYSA-N 491.636 2.943 0 50 JFAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)cc3n2)cc1OC 19894419 SSJOSPUZFLEXJE-UHFFFAOYSA-N 493.486 2.884 0 50 JFAA COc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)c(OC)c1 169757819 LYWFLALLJSQDQI-HXUWFJFHSA-N 457.870 2.873 0 50 JFAA COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)ccc1OCC(=O)O 218166800 OLWJIJLMSRDURX-YJYMSZOUSA-N 477.539 2.553 0 50 JFAA O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239212630 TVJBVDHEPWFWLX-PSJNWGMYSA-N 458.308 2.618 0 50 JFAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)NC[C@H]1CCCO1 239378422 OTGKLRRECBVCSH-RRFJBIMHSA-N 463.625 2.902 0 50 JFAA O=C(NCc1cc[nH]n1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772601519 XQUKEAYUAYTIBV-LPHOPBHVSA-N 452.486 2.980 0 50 JFAA N=c1nc2ncc(CN3CC(=O)Nc4ccc(Cl)cc4[C@@H]3c3ccccc3F)nc2c(N)[nH]1 2325850633 DCRRVZUIMAZELV-IBGZPJMESA-N 464.892 2.751 0 50 JFAA COc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC 9276306 CUQLJQKLCACXDX-UHFFFAOYSA-N 471.579 2.802 0 50 JFAA Cc1cnc(C)c(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(C4CCCC4)C3=O)CC2)n1 12040818 ICRZTLJNZZFYCW-MHZLTWQESA-N 493.583 2.911 0 50 JFAA COc1ccc(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNS(=O)(=O)N(C)C)C3)o2)cc1 12133195 KYTPDWBEMISAFA-UHFFFAOYSA-N 484.578 2.753 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1 18137582 FPUUJCXUPCLAGM-IWGBCORSSA-N 466.490 2.786 0 50 JFAA COC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)S1(=O)=O 19228025 DGCPWCDNTJYODP-XSLAGTTESA-N 472.346 2.877 0 50 JFAA CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(C)cc3)[C@H](C)C2)sc(C(N)=O)c1C 35889556 KCPRRNCAIBBEPB-OAHLLOKOSA-N 458.584 2.790 0 50 JFAA O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)Nc1cc(Cl)ccc1C(=O)c1ccccc1 225507545 AIBFONXPVYULML-UHFFFAOYSA-N 485.949 2.604 0 50 JFAA COc1ccnc(COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(C(C)(C)C)cc2)c1 1875332736 IBPJPVONTCKUIR-HXUWFJFHSA-N 462.568 2.664 0 50 JFAA CN(C)[C@@H]1CCCN(c2nc3ccccc3cc2S(=O)(=O)NC2CCC3(CC2)COCCO3)C1 1875335717 DKKARQRXTRRZDJ-YOOZRZFBSA-N 488.654 2.772 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 861879 ILIBXICKJCWOTF-CNSVBDKNSA-N 450.516 2.513 0 50 JFAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 1093547 NBCUSWDHCRGAES-GOSISDBHSA-N 467.385 2.935 0 50 JFAA COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4683019 SASVNKPCTLROPQ-QWIYEXKTSA-N 456.447 2.980 0 50 JFAA biogenic COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 12054107 FVKFSHOOKYUOFC-JTHBVZDNSA-N 456.583 2.990 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)COc1ccc(C)cc1)C2 12156386 HBVLAQFTCNGZHT-UHFFFAOYSA-N 480.608 2.837 0 50 JFAA O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1cccc(Br)c1 12360186 AOKWMDZCDBTLBY-UHFFFAOYSA-N 470.323 2.875 0 50 JFAA biogenic,in-vitro Cc1c(CN2CCc3c(c(C(=O)NCc4ccccc4)nn3C)C2)c(=O)n(-c2ccccc2)n1C 14542035 DAIRLCGTWRSESY-UHFFFAOYSA-N 470.577 2.706 0 50 JFAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2C 14748542 BSVHXIBFRPNZKN-GOSISDBHSA-N 450.539 2.918 0 50 JFAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCCN2C(=O)CCC2=O)cc1)C[C@@H]1CCCO1 14994712 UXZBGAIRCXJTCS-NRFANRHFSA-N 480.517 2.765 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccc(Br)cc2)cc1 20149111 SKVWKZRDNABNJS-UHFFFAOYSA-N 480.428 2.722 0 50 JFAA COc1cc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)cc(OC)c1 20353542 JDUVXGDSGJYLCC-UHFFFAOYSA-N 460.490 2.820 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ccc3ccccc3n1)n2C[C@@H](O)COc1ccccc1 170624505 NFPKPSWGCQZKJG-MRXNPFEDSA-N 475.530 2.563 0 50 JFAA CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nc(N)cc(O)n2)c2ccccc2)cc1 253496469 FIMGLMYFUVSMOB-GOSISDBHSA-N 459.553 2.535 0 50 JFAA COc1ccc(CCC(=O)N2CCc3ncn4c3[C@@H]2c2cccc(c2)OCCCNC(=O)C4)cc1 1775983900 VDSRYBLINMHZHW-SANMLTNESA-N 474.561 2.897 0 50 JFAA CO[C@@H]1C[C@H](C(=O)N[C@H](C)c2cccc(N3CCNC3=O)c2)N(C(=O)OCc2ccccc2)C1 1875329628 AOKBZYZCUPYOFE-ZPMCFJSWSA-N 466.538 2.820 0 50 JFAA O=C(c1nn[nH]c1NS(=O)(=O)c1ccc(OCC(F)F)c2ccccc12)N1CCCC1 1875336077 RFPZXHIKFWCURO-UHFFFAOYSA-N 451.455 2.639 0 50 JFAA CCc1cc(C(=O)NCCSCc2cn(C[C@@]3(C)CCCC3(F)F)nn2)nn1CCO 1875338288 RRTHIOANYYORRF-LJQANCHMSA-N 456.563 2.518 0 50 JFAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)NS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)C2)c1 2325827652 MDQHPNRBMKDUJL-QGZVFWFLSA-N 483.590 2.890 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)C1C(C)(C)C1(C)C)CC2 12048023 WKPPKEGFNVXWLX-UHFFFAOYSA-N 472.611 2.653 0 50 JFAA COc1ccccc1-n1c(=O)n(CC(=O)N(C)c2ccc(F)cc2)c(=O)c2c(C)cc(C)nc21 12446413 GTYHTTIVWZKNNS-UHFFFAOYSA-N 462.481 2.975 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 20905983 KWPIJADYGSQLQK-RDPSFJRHSA-N 483.609 2.931 0 50 JFAA COc1ccc(F)c(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c1 23129441 DXTWDUJMZUBOSR-KRWDZBQOSA-N 453.518 2.740 0 50 JFAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccco2)c2ccc(OC)c(O)c2)c1O 253496618 XWZKFYLKGMKGIU-OAHLLOKOSA-N 456.451 2.815 0 50 JFAA COc1ccc2cc([C@H](CC(N)=O)c3oc(CN4CCCCC4)cc(=O)c3O)c(O)nc2c1 253623962 WDUDZAYIBSZCQB-KRWDZBQOSA-N 453.495 2.601 0 50 JFAA biogenic O=C(N[C@H]1CCCN(C(=O)c2cn(CCO)nc2C2CCOCC2)C1)c1ccc(C(F)(F)F)cc1 1875268180 FVBPPROXYIBMKB-IBGZPJMESA-N 494.514 2.823 0 50 JFAA CC(C)NC(=O)CCNS(=O)(=O)c1cc(Cl)ccc1N1CCOC(C2CC2)(C2CC2)C1 1875350438 MZAIWDULXBJXDB-UHFFFAOYSA-N 470.035 2.928 0 50 JFAA COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC(C)(C)C)s3)CC2=O)cc1 8908020 WMWCNGQEUVECCA-LBPRGKRZSA-N 463.585 2.545 0 50 JFAA Cn1c2ccccc2c2cc(C(=O)NCCCn3cc(C(=O)N4CCSCC4)nn3)ccc21 12022313 DUYYOTVMELLVMA-UHFFFAOYSA-N 462.579 2.932 0 50 JFAA Cc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)CCc3c(C)nn(C)c3C)CC2=O)cs1 14536572 JFGATRPMHIFUCL-QFIPXVFZSA-N 496.637 2.586 0 50 JFAA COC(=O)c1c(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC2 16347318 VNUGIIFGBBNNKB-UHFFFAOYSA-N 481.621 2.853 0 50 JFAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccco2)c2cc(OC)c3c(c2)OCO3)c1O 253496449 CGBIIBCZRCZSGD-OAHLLOKOSA-N 484.461 2.838 0 50 JFAA COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089372 XRPOXLARVNMOER-QGZVFWFLSA-N 471.510 2.549 0 50 JFAA Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)Nc3ccccc3-c3ccccc3)c2)n1 914630757 LZCYJZRCEZEJBH-UHFFFAOYSA-N 476.518 2.861 0 50 JFAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CC[C@@H](c3cc(O)nc(=N)[nH]3)C2)cc1 1875325447 NRCCCTRTTZOMEU-AUSIDOKSSA-N 472.549 2.771 0 50 JFAA COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C1CCN(C(=O)[C@@H](C)CSC)CC1 1875360145 ZTZQHJWNUVXRAK-ZDUSSCGKSA-N 468.572 2.675 0 50 JFAA CC(C)[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2C1=O 921081 IMQLRZJKUIZJGQ-LJQANCHMSA-N 479.518 2.537 0 50 JFAA CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(Br)cc1 1066104 RZBOMFNCPFFLMY-UHFFFAOYSA-N 455.330 2.885 0 50 JFAA CCS(=O)(=O)Nc1cc(C(=O)NCCc2cnn(C)c2)c2c(c1)nc(-c1ccccc1)n2C 12241805 OYJRPFNQMAPOFR-UHFFFAOYSA-N 466.567 2.708 0 50 JFAA CCOC(=O)c1ccc(CNC(=O)[C@H]2CC(=O)c3sc(NC(=O)c4cccnc4)nc3C2)o1 12278757 RERYCGDTMPLTIN-CYBMUJFWSA-N 468.491 2.622 0 50 JFAA COCc1ccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCc3cccnc3)C2)o1 14747142 MWLWYQZLWWIRFJ-HSZRJFAPSA-N 479.533 2.900 0 50 JFAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cnn3cccnc23)cc1OCC1(C)COC1 14988680 DZTCQOSJYDKYRN-IBGZPJMESA-N 466.538 2.975 0 50 JFAA CN1CCCC[C@@H]1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 104309667 VCKBTWLHZJUHDL-YIXXDRMTSA-N 493.583 2.891 0 50 JFAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 257349242 MTPPQBWTGIHMPB-FJENIKJTSA-N 494.625 2.512 0 50 JFAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CCN(c2cnccn2)CC1 299770279 PBSPSINKPXJOTF-AREMUKBSSA-N 479.556 2.684 0 50 JFAA COCCOc1ccnc(CNC(=O)c2ccc(=NCCc3nc4ccc(F)cc4n3C)[nH]c2)c1 1875360515 CLKXKEXCFRTXGC-UHFFFAOYSA-N 478.528 2.534 0 50 JFAA COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 916649 AUGJGBDACDTHEO-UHFFFAOYSA-N 455.939 2.603 0 50 JFAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21 2059899 UNLMKANZVAKHHQ-LCPUNJGISA-N 493.972 2.798 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(COC)o3)CC2)C1=O 12098571 CZKZOBSMPUTCLI-RUZDIDTESA-N 473.545 2.957 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1cccc(F)c1F)C2 12217628 RQLRLGQGZXUSND-UHFFFAOYSA-N 486.562 2.971 0 50 JFAA Cc1cccc(N2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)NCCC(C)C)c3=O)CC2)n1 12244070 QWWOVUHZAUWUBX-UHFFFAOYSA-N 467.614 2.946 0 50 JFAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 14744368 BHNGUZBFJLEQLW-FQEVSTJZSA-N 464.614 2.783 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cc(C(C)C)n[nH]1)C2 14745518 HRCLAHKCMKDSIY-UHFFFAOYSA-N 475.597 2.910 0 50 JFAA COc1cc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)cc2c1OCO2 15007024 VIDSSMBRSCJEFD-HXUWFJFHSA-N 492.580 2.986 0 50 JFAA CCS(=O)(=O)Nc1cccc(C(=O)C[C@]2(O)C(=O)Nc3cc(Br)ccc32)c1 170619987 YUDKYJPIGCKYJX-GOSISDBHSA-N 453.314 2.623 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccccc3C)C2)nn1 11999347 BZKWSTISOFBIBK-REWPJTCUSA-N 463.538 2.514 0 50 JFAA COc1cccc(CN2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1OC 20210815 RMYKZNNYHKSMPC-UHFFFAOYSA-N 483.590 2.924 0 50 JFAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]([C@@H]3CCOC3)N3CCOCC3)cc2)cc1C 109133290 NOAPJAKDPAFGQR-ZJSXRUAMSA-N 487.622 2.571 0 50 JFAA Cc1ccc(OCC(=O)N2CCN(Cc3nnn4c3CO[C@@H](c3cccc(F)c3)C4)CC2)cc1 263616170 HMIGMQBFPHJDIV-XMMPIXPASA-N 465.529 2.720 0 50 JFAA Cc1cc(C)n(CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C3CCCCC3)CC2)n1 299772329 YPZQQYJVMCMPCQ-QHCPKHFHSA-N 455.647 2.996 0 50 JFAA CSc1cccc(-c2cn(-c3cnccc3C(=O)N[C@]3(C(=O)O)C[C@H](O)C34CCC4)nn2)c1 1875353707 CYMVROIMQLHEKU-CVDCTZTESA-N 465.535 2.539 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 1212621 OUDJHSZOVHTBOU-CVGPFBNFSA-N 494.569 2.824 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc(C(C)=O)c1C 2732208 ZVKKMEVJGWGNEP-HNNXBMFYSA-N 496.611 2.517 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)NCc2cn3cccc(C)c3n2)(c2ccccc2C)C1=O 11838982 NRZKKOXLJYMJAX-SANMLTNESA-N 462.550 2.691 0 50 JFAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)c1c(C)noc1C)CC2 14980582 BUPGFGWHPSLQSS-UHFFFAOYSA-N 457.508 2.579 0 50 JFAA CC1(C)C[C@H](C(=O)NCCCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2)CCO1 20909019 CMEYYNLYCSKNRN-JOCHJYFZSA-N 467.614 2.889 0 50 JFAA CCO[C@@H](CCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cccc(O)c2)CC1)C(C)C 1710399613 CMXWYBHEZBIKAZ-QFIPXVFZSA-N 470.618 2.998 0 50 JFAA Cn1cnnc1Sc1ccc(CN2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)o1 1875241667 VSSAFLHCXVVJNZ-HXUWFJFHSA-N 496.637 2.952 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(C)cc2)cc1OC 1207120 UDHUGEOMUVGLSS-UHFFFAOYSA-N 455.536 2.919 0 50 JFAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)cc1 2851183 PFWWNWWDFYKFCP-UHFFFAOYSA-N 453.524 2.904 0 50 JFAA Cc1nccn1CCC(=O)N1CCC[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 11935714 ZANPLQDBMXBHEZ-XMMPIXPASA-N 451.615 2.945 0 50 JFAA CCC1(CC)C[C@H]1C(=O)N1CCc2c(C(=O)NCc3ccc4c(c3)OCO4)c(OC)cc(=O)n2CC1 12037226 VGNMDGONKAFLJK-SFHVURJKSA-N 495.576 2.727 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2cc(Cl)ccc2F)CC1=O 14532743 PNLLWNUQXJOJQT-IBGZPJMESA-N 492.931 2.921 0 50 JFAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1cnc3ccccn3c1=O)CC2 14744711 KSKZUQTVDJBUJL-UHFFFAOYSA-N 485.544 2.899 0 50 JFAA CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)C2CCN(C)CC2)CC1=O 14755089 PMISPLGFPGUKGG-FQEVSTJZSA-N 471.520 2.891 0 50 JFAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC(C)(C)N4CCOCC4)c3C)ncc1CC2 15072509 KYQVPPHHESYZFQ-UHFFFAOYSA-N 476.581 2.586 0 50 JFAA CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)CC1 16474538 QGVCWWCCVPPYQM-UHFFFAOYSA-N 466.600 2.787 0 50 JFAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)[C@H]1OCc1ccccn1 299771725 XCLWRDNDSQSXOQ-BDTNDASRSA-N 480.590 2.543 0 50 JFAA O=C(CC[C@H]1CCCN(C(=O)c2onc3c2CCCC3)C1)N1CCN(c2ccccn2)CC1 426503399 BJSDYGJHSCDUNN-LJQANCHMSA-N 451.571 2.930 0 50 JFAA O=C(Cn1cnnn1)Nc1ccccc1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21 745503124 AQIJWVUIWXDGOE-UHFFFAOYSA-N 482.500 2.932 0 50 JFAA O=C1CN(Cc2cc(O)c3cccc(F)c3n2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857707324 NXECLVPBBITTQU-UHFFFAOYSA-N 486.931 2.864 0 50 JFAA CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 2849136 RVFPTAUFAKRKTI-UHFFFAOYSA-N 455.540 2.976 0 50 JFAA CC[C@]1(C2CCN(C(=O)COc3ccccc3OC)CC2)NC(=O)N(Cc2ccccn2)C1=O 11913065 HCUPTTSUQPEKKI-RUZDIDTESA-N 466.538 2.608 0 50 JFAA CCOC(=O)c1nn(Cc2ccncc2)c2c1CN(C(=O)CCc1ccc3c(c1)OCO3)CC2 14533007 UOAQCQUYJPFVFL-UHFFFAOYSA-N 462.506 2.749 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1=O 14996685 WJFJCRTZXBTUJJ-HSZRJFAPSA-N 472.589 2.845 0 50 JFAA OCCOCCOCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 97062519 KSWXXNLKJADNDB-UHFFFAOYSA-N 471.623 2.889 0 50 JFAA in-vitro C[C@H](CCC(=O)NCC(=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]1[C@H](O)[C@@H]3O 137420360 ZQYUKJFJPJDMMR-IIWZPVADSA-N 465.631 2.565 0 50 JFAA O=C1CC(c2c(Cl)cccc2Cl)CC(=O)N1C[C@@H](O)CN1C(=O)c2ccccc2C1=O 1875321939 BOWZHJIOABCRSV-CYBMUJFWSA-N 461.301 2.883 0 50 JFAA CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 833437 CXYKFDQRFFOHPB-UHFFFAOYSA-N 483.384 2.902 0 50 JFAA COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(=O)OC)cc2)C1=O 2094665 OOSCHDGFKKEWPV-URXFXBBRSA-N 461.518 2.676 0 50 JFAA biogenic CC(=O)Nc1cccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 2836893 QLTFCIZVXWGZDF-UHFFFAOYSA-N 450.568 2.881 0 50 JFAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NCCCOc3cccnc3)c2n1C 12050767 MHDRUMPDOQLJND-UHFFFAOYSA-N 488.614 2.584 0 50 JFAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)c1cc(=O)c3ccccc3o1)CC2 12079109 FFLAOTMXSDIVIZ-QFIPXVFZSA-N 475.505 2.803 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1cnn(-c3ccccc3)c1)C2 14750160 MAAYJUOEUJFAHH-UHFFFAOYSA-N 471.565 2.599 0 50 JFAA COc1cc(C[C@]2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)ccc1F 14959260 BXHJOMNLFDTMNU-DEOSSOPVSA-N 453.518 2.757 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(O)c(OC)c3)CC2)C1=O 14961266 ROHJQYFKPCHGJF-MHZLTWQESA-N 497.592 2.801 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccccc1C)CC2 19229476 XCQQYZNJGNCEAK-HXUWFJFHSA-N 453.583 2.722 0 50 JFAA O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225416961 PAETWYOXUQZEOS-WBVHZDCISA-N 461.971 2.691 0 50 JFAA biogenic COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225427511 YPFGOJCXWLUXKL-MMOPVJDHSA-N 492.528 2.527 0 50 JFAA biogenic Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCCc3ccccc3)CC2)cc1 245257031 VTJRCKATNCOIJV-HZCBDIJESA-N 471.623 2.555 0 50 JFAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCCc3ccccc3)CC2)cc1 245257066 WDMYOYPJGQYGAQ-YMPZKCBVSA-N 485.650 2.943 0 50 JFAA CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc2nc(C)n([C@@H]3CCC(=O)NC3=O)c(=O)c12 2325898385 ABKFRSUQQFPSBH-FGZHOGPDSA-N 499.527 2.585 0 50 JFAA CC(=O)Oc1ccc(OC(C)=O)c(C2=C3C(=O)N(CCc4ccccc4)CC(=O)N3CCC2)c1 1422707 OKHAMLWQISRYFV-UHFFFAOYSA-N 462.502 2.956 0 50 JFAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)=O)c(=O)n2[C@H]1c1cccs1 2668099 GQKGBTMCBGSNOD-SQWSFHKJSA-N 498.582 2.794 0 50 JFAA O=C1CC[C@@H](CN(Cc2ccccc2)C(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)N1 12051457 SMGNEAWDDWPKPG-IBGZPJMESA-N 473.562 2.586 0 50 JFAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)Cc1nc(C)n[nH]1)CC2 12159974 JYMITFXLCGWRGM-RPWUZVMVSA-N 474.565 2.501 0 50 JFAA CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1OC 16265439 YDZKDJKJMQKKKK-QFVBLGFASA-N 477.586 2.818 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCCC[C@H]4c4nc5ccccc5o4)ccc3C2=O)C(=O)N1 2325896231 UNXHXQSGMZPRQP-UXHICEINSA-N 472.501 2.956 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1OC 2314259 QYLNDLZPCSIJEJ-CNSVBDKNSA-N 452.507 2.946 0 50 JFAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)C2 11869565 LSFZEEKVZCVACF-BPQIPLTHSA-N 467.591 2.883 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 12152306 CTMUSPXODSYIDD-WXVAWEFUSA-N 477.561 2.921 0 50 JFAA CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2cnn(C)c2)CC1=O 14535275 LNFVJXPXOXRVJW-FQEVSTJZSA-N 482.503 2.916 0 50 JFAA CC(=O)c1cccc(-c2cc3c(n(CC=C(C)C)c2=O)CCN(C(=O)c2ccc(=O)n(C)n2)C3)c1 14543102 HOJWPGLBLTYARC-UHFFFAOYSA-N 472.545 2.976 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)[C@H]1CCCCCN1C)C2 14740857 NQQDABICRYMSGI-XMMPIXPASA-N 478.641 2.625 0 50 JFAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)sc(C(N)=O)c1C 20168030 WUXCSPDDYJXNDU-UHFFFAOYSA-N 479.002 2.742 0 50 JFAA CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F 68247388 LMMJFBMMJUMSJS-UHFFFAOYSA-N 471.470 2.685 0 50 JFAA investigational O=C(c1cn2ccccc2n1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299756538 DLZKEEVSCOVSRW-QFIPXVFZSA-N 457.578 2.921 0 50 JFAA COc1ccc(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3ccc(OC)cc3)cc2)cc1 671094 GZPXDJLPJBZGEH-UHFFFAOYSA-N 476.576 2.661 0 50 JFAA Cc1ccc(NC(=O)[C@H](C)N2CC[C@@H](Nc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 229793939 DJZSIRJFOUSZPH-SIKLNZKXSA-N 472.611 2.529 0 50 JFAA Cc1nc(N2CCC[C@H]2C(=O)NCC[C@H]2COc3ccccc3O2)nc2cc(S(C)(=O)=O)ccc12 244796074 RSIQAQMBTDXIPE-UWJYYQICSA-N 496.589 2.657 0 50 JFAA O=C(O)c1ccc(-c2cn(C[C@H]3CCN(C(=O)[C@H]4Cc5cc(F)cc(F)c5O4)C3)nn2)cc1 1875357046 ZCTLGRWOPHKIRJ-RNODOKPDSA-N 454.433 2.774 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2C[C@@H](O)COc1cccc2ccccc12 626346 CAEUIZWZPXBDNZ-LJQANCHMSA-N 471.517 2.629 0 50 JFAA biogenic COc1ccc(OC)c(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(N3CCN(C)CC3)n2)c1 12098858 OSDCBBSCOWRXQN-UHFFFAOYSA-N 467.614 2.684 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CCc3cnn(C)c3)CC2=O)cc1 14533434 XFXGKHMDVJKMTE-XMMPIXPASA-N 494.567 2.957 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2ccccc2SC)CC1=O 14742857 LQHBLUFFTPUJEA-FQEVSTJZSA-N 486.590 2.850 0 50 JFAA Cc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc([C@@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 14983316 CGTYDAHHBMJBSO-UUOWRZLLSA-N 478.597 2.545 0 50 JFAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cnn3cccnc23)cc1OCC1(C)COC1 14988682 DZTCQOSJYDKYRN-LJQANCHMSA-N 466.538 2.975 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)[C@@H]1CCO[C@@H](C(C)C)C1)CC2 14996654 OVCCFRGMALPPMI-YLJYHZDGSA-N 487.622 2.684 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2 19837081 ZUXYKZQTCQMWKR-INIZCTEOSA-N 462.493 2.919 0 50 JFAA O=C1N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1Cc1ccccc1 409414321 KKKMURGQCMALKI-PPWDSJTCSA-N 462.594 2.919 0 50 JFAA O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCCc2ccccc2)o1 4102037 ZQOOKRKRQXUOEY-UHFFFAOYSA-N 460.943 2.869 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 9327396 MKQMQJMMQYRZDO-IMEWXKHHSA-N 480.517 2.863 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1cc(F)c(F)cc1F)CC2 12245177 STFUQFRDJFLSIQ-UHFFFAOYSA-N 487.434 2.725 0 50 JFAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NC[C@H]3COCCO3)CC2)cc1 12470109 TUWMZHFMCYXNBZ-VWLOTQADSA-N 467.610 2.570 0 50 JFAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)[C@@H]1COc3ccccc3C1)C2 14532492 PUNNIYODOKPYBH-SFHVURJKSA-N 491.617 2.919 0 50 JFAA COc1cc(CN[C@@H]2CCc3c(c(C(=O)N(C)Cc4ccco4)nn3C)C2)cc(OC)c1OC 14534594 BBXUWZRKDOHUMP-QGZVFWFLSA-N 468.554 2.958 0 50 JFAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 16227359 ZDYLIUVGYXXVHY-UHFFFAOYSA-N 462.568 2.616 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(C(F)(F)F)c1 19572164 GSHNTSYTPAGAML-UHFFFAOYSA-N 499.511 2.545 0 50 JFAA O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 20452334 MMPMLQVZFPFPDI-OAQYLSRUSA-N 462.506 2.807 0 50 JFAA O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 22797423 XSRPPZMUILUPCX-SFHVURJKSA-N 461.440 2.884 0 50 JFAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(F)c1 245311298 MRMHTIXYKMIPPV-WKILWMFISA-N 465.522 2.804 0 50 JFAA CC(=O)O[C@]12C[C@@H]3[C@@H]([C@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 252320670 KGCLMHWKCYITGG-WSAJFHPXSA-N 498.580 2.526 0 50 JFAA biogenic COc1ccc(-c2csc(C3=C(O)CN(CCS(=O)(=O)N4CCSCC4)C3=N)n2)cc1 252533100 FVKNFXOKTBYLKP-UHFFFAOYSA-N 480.637 2.759 0 50 JFAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(Oc2ccc(F)cc2)CC1 253430950 YSUMEMOJWLVFJK-FQEVSTJZSA-N 482.961 2.939 0 50 JFAA C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CNc2nc(NC(=O)C(C)(C)C)nc(O)c2N1C(=O)c1cccnc1 253623271 FJTPXNZVTDBLEX-BJJXKVORSA-N 470.530 2.543 0 50 JFAA O=C(c1nc2ncccn2n1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857702526 MPYCWYDYRWMOMF-HXUWFJFHSA-N 462.554 2.753 0 50 JFAA CN1CCN(c2ccc(Br)cc2NC(=O)c2ccc3c(c2)NC(=O)CCN3C)CC1=O 1875308791 XIJDTCLSMBOBPZ-UHFFFAOYSA-N 486.370 2.758 0 50 JFAA O=C(O)c1ccc(C(=O)NCC2(Cn3cc(-c4ccc([C@H](O)C(F)(F)F)cc4)nn3)CC2)nc1 1875322846 KIPKNCOXAUYLNB-SFHVURJKSA-N 475.427 2.844 0 50 JFAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N 731778 FOMJCVMBLATSEH-UHFFFAOYSA-N 459.528 2.733 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 2880240 MXBBHNDEXQJYSE-UHFFFAOYSA-N 489.333 2.971 0 50 JFAA COc1cccc(N2CCN(C(=O)CC[C@@]3(Cc4ccc(F)c(OC)c4)CCC(=O)N3)CC2=O)c1 12192054 VMRXTCXHGNUVNR-AREMUKBSSA-N 483.540 2.690 0 50 JFAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)c1ccc(N3CCCC3=O)cc1)CC2 12327145 QWDDIQIWBWEBDA-UHFFFAOYSA-N 493.560 2.782 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(CC)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12650395 MEKJIWOHYHGSFW-UHFFFAOYSA-N 451.372 2.806 0 50 JFAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN([C@@H](C)CCn1cccn1)CC2 14733367 IYQUZDBHUNADSD-NRFANRHFSA-N 453.587 2.997 0 50 JFAA CC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccnc3Oc3ccc(Cl)cc3)CN2C1=O 14743949 RGUDYJPMMJXSQN-BMIPRAEKSA-N 456.930 2.771 0 50 JFAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCN(Cc5nccn5C)CC4)C3)nc(C)c2c1 15072575 VSFVOEWMJLHSFK-FQEVSTJZSA-N 477.613 2.631 0 50 JFAA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1 16713575 ININILNIEUCOEP-JDCXBEBJSA-N 496.560 2.963 0 50 JFAA O=S(=O)(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1csc(-c2ccccc2)n1 410425868 LQRYOHRYKOMZSZ-UHFFFAOYSA-N 483.568 2.771 0 50 JFAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1ccc(-c2cnco2)cc1 1857708395 RGRZVEXWKILXDC-FCHUYYIVSA-N 488.544 2.952 0 50 JFAA C[C@H](CC(=O)N1CCN(Cc2nc(CC(=O)NCc3ccccc3)no2)CC1)c1ccccc1 1875255606 WSYVZFBEVQIFMP-HXUWFJFHSA-N 461.566 2.767 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(N)=O)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 1109283 QCQZALKFPZJVSU-GOSISDBHSA-N 451.548 2.640 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(OC)cc3)n2C)cc1 2876029 UOTIFUXNPZZZRK-UHFFFAOYSA-N 469.523 2.522 0 50 JFAA O=C(N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 2989004 ZTRSROBDSFTNKU-SFTDATJTSA-N 460.486 2.569 0 50 JFAA CCOC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1 6547222 IPETWNDIHDJZJC-HSZRJFAPSA-N 490.398 2.962 0 50 JFAA NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1 9076300 MWACWQALSXXCQQ-KRWDZBQOSA-N 486.922 2.797 0 50 JFAA CC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)c1cccc3ccccc13)CC2 11967283 IHRCDNXPILFCTH-QFIPXVFZSA-N 462.598 2.895 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)[C@H]2CC=CCC2)CC3)c1 11996441 AQIMHAYGWYTURX-IBGZPJMESA-N 465.550 2.537 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(C(=O)[C@H](OC)c1ccccc1)CC2 12278952 GEMZRIOIDQNUOI-XMMPIXPASA-N 495.601 2.963 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1OC)c(=O)n2-c1ccccc1 12447272 FIDZITOAHQFMGQ-UHFFFAOYSA-N 488.500 2.598 0 50 JFAA COc1ccc(/C=C/CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccccc2Cl)cc1 14882356 KVQPXKRGSDMCLL-MZQVWCBTSA-N 452.946 2.980 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(CC3CCCCC3)C2)nn1 14979036 WLDUXOHGFLUNDP-IRLDBZIGSA-N 457.550 2.758 0 50 JFAA CN(CCC(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 15002036 RKEAWVYKDSZWCF-NRFANRHFSA-N 495.649 2.800 0 50 JFAA CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@@H](C)C[C@@H]1N(C)C 239415178 TYQXKHPOXXXCTP-YRDDUROXSA-N 790.001 2.747 0 50 JFAA O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCC(N2CCOCC2)CC1 299765516 NTWFIOBNXQYVQL-XMMPIXPASA-N 493.526 2.578 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC[C@@H]1NC(=O)N(c2ccccc2)C1=O 409413503 IJWKJSLBSRACMV-ILWGZMRPSA-N 456.587 2.631 0 50 JFAA biogenic COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(N)=O)c1ccccc1)C(=O)OC2 2325850391 WWALGBBSKLWFEA-PBAKHKOTSA-N 452.507 2.991 0 50 JFAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1133006 HTYXDMLFEHPZIZ-CQSZACIVSA-N 467.547 2.770 0 50 JFAA COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCC4)cc1 2552904 JZUNCIYHGASREJ-UHFFFAOYSA-N 457.577 2.895 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc(C(C)=O)c1C 2732209 ZVKKMEVJGWGNEP-OAHLLOKOSA-N 496.611 2.517 0 50 JFAA CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(F)cc3)c2C(=O)OC)C1 11909786 SQZFRNHMEJTSLS-UHFFFAOYSA-N 454.545 2.837 0 50 JFAA CCc1cc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)[C@H](OC)c3ccccc3)C2)n(C)n1 12038840 FVRSFGHIGOUWBV-XMMPIXPASA-N 461.566 2.888 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 14883369 GQYUQARGFODVQY-YIXXDRMTSA-N 476.577 2.797 0 50 JFAA CC[C@H](C)C(=O)C(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(C)cc3)c2C(=O)OC)C1 14990839 QUACEIXYBGSTEU-HNNXBMFYSA-N 492.619 2.822 0 50 JFAA CCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)sc(C(N)=O)c1C 16484446 SLQHONXYWBWELU-UHFFFAOYSA-N 458.584 2.710 0 50 JFAA COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2cc3ccc(OC)cc3nc2O)c1=O 824396622 XFDCRWPLDHNSCH-QGZVFWFLSA-N 456.495 2.856 0 50 JFAA biogenic CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccc(Cn2cncn2)cc1 888088731 OKHNVNAUQMGWPW-FQEVSTJZSA-N 461.526 2.848 0 50 JFAA Cc1cc(CN(C)C(=O)Nc2cccn(CCS(C)(=O)=O)c2=O)ccc1Br 1875327808 LYUHBZIRCXIWHH-UHFFFAOYSA-N 456.362 2.628 0 50 JFAA Cc1cc(C(=O)Nc2ccc(-c3cn(C)nn3)cc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 2332239436 UFPMISHAJPHDFS-UHFFFAOYSA-N 464.551 2.848 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)C1C(C)(C)C1(C)C)CC2 11787437 LEBDWAZJECYEJO-UHFFFAOYSA-N 453.539 2.676 0 50 JFAA COc1ccc(CNC(=O)c2sc3ncnc(NC[C@H]4CCS(=O)(=O)C4)c3c2C)cc1 11910495 AOBSJPJYZKSROC-OAHLLOKOSA-N 460.581 2.785 0 50 JFAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2cccc(C(F)(F)F)c2)CC1=O 14731552 IKQZKBAASZXJPW-IBGZPJMESA-N 479.455 2.533 0 50 JFAA O=C(O)CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 16212338 GADQXTDULUGFIU-FOWTUZBSSA-N 464.259 2.653 0 50 JFAA CCc1cc(C(=O)OC)c(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1 16346172 BXGYZRTYPQMWOV-UHFFFAOYSA-N 483.637 2.809 0 50 JFAA COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc(C(=O)OC)c1 20427643 PZGOXPCLLKFSRN-UHFFFAOYSA-N 458.471 2.925 0 50 JFAA CCN(CC)C(=O)c1cn([C@H]2CC[C@@H](NC(=O)c3ccc(OC)c(OC)c3OC)CC2)nn1 244708146 KOMZLRDLRMTITH-IYBDPMFKSA-N 459.547 2.700 0 50 JFAA CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccn2)[C@H]1OC(=O)c1ccccn1 261506850 BOHXJKWMNZOXCJ-BQFZYXLFSA-N 492.484 2.713 0 50 JFAA C[C@]1(c2cccc(CNC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 1322279362 MBVVOOWWKVSEMA-WXVAWEFUSA-N 484.512 2.613 0 50 JFAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1cnc2c(Cl)cnn2c1 1436541819 OIYGVIXKZAOKCX-HXUWFJFHSA-N 452.946 2.906 0 50 JFAA O=C(NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCCO1)[C@H]1Cc2cccc(F)c2O1 1875329210 KNZYSFSSMJFDCJ-LADGPHEKSA-N 481.568 2.528 0 50 JFAA NCc1cn(-c2cccc(CNC(=O)CCSCc3nc(O)c4c5c(sc4n3)CCC5)c2)nn1 1875351352 STFKJOVFYRPFBC-UHFFFAOYSA-N 495.634 2.865 0 50 JFAA O=C(NCc1nc2c(s1)CCN(C(=O)c1scnc1C(F)F)C2)c1[nH]nnc1C1CC1 1875360010 WISJAULAKZFODD-UHFFFAOYSA-N 465.511 2.661 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 680286 YSTKHNZJKFENED-ZRELAVNMSA-N 480.542 2.521 0 50 JFAA C[C@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)c1ccc(Br)cc1 1910661 XXZGNAZRWCBSBK-XYZCENFISA-N 454.217 2.506 0 50 JFAA in-vitro O=C(Cc1ccccc1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11912855 UUXKHDBUQJXNPX-RXFWQSSRSA-N 480.540 2.628 0 50 JFAA COc1cc(CO[C@H]2CN(C(=O)Cc3c(C)noc3C)CC(=O)N(C(C)C)C2)cc(OC)c1 14741518 FWANRPZNXMTNCG-NRFANRHFSA-N 459.543 2.516 0 50 JFAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2 137971848 UFSLYHYYCIPNGW-UFXRUVHKSA-N 481.508 2.579 0 50 JFAA COc1ccc([C@H](CNC(=O)c2cc3cc(Cl)ccc3n2C)NC(=O)[C@@H]2CCCN2C(N)=O)cc1 2325877737 ZAIYYKWTDQXCGL-FPOVZHCZSA-N 497.983 2.971 0 50 JFAA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(I)cc1)[C@H]1C(=O)c3ccccc3C1=N2 649651 MDFHIGRDNMMFRA-HZPDHXFCSA-N 497.292 2.767 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(CCCc3ccccc3)C2)nn1 14975193 JXPHMJCOJBXWDE-NQIIRXRSSA-N 453.568 2.691 0 50 JFAA COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)c1cnccn1)C2 15003505 SYYAIIFBSZFJSO-UHFFFAOYSA-N 498.586 2.813 0 50 JFAA COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 15935547 VAISLKHVLBPRTI-UHFFFAOYSA-N 482.400 2.793 0 50 JFAA C[C@@H](CCC(=O)NCC(=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]3C[C@@H](O)[C@@]12C 253497646 RFDAIACWWDREDC-NSIGKMPASA-N 465.631 2.565 0 50 JFAA endogenous,in-man C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N(C)CCN(C)C(=O)[C@H](C)N1C(=C)c2ccccc2C1=O 917336587 CQKBUPHPCKREFR-PMACEKPBSA-N 486.572 2.934 0 50 JFAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CC[C@@H](c3cc(O)nc(=N)[nH]3)C2)cc1 1875325452 NRCCCTRTTZOMEU-XXBNENTESA-N 472.549 2.771 0 50 JFAA COc1ccc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)nc3ccccn3c2=O)cc1 2049252031 OLOYNKJRCUTKLZ-NRFANRHFSA-N 459.502 2.995 0 50 JFAA C[C@@H]1c2ccccc2C[C@H]1C(=O)N1CC(O)(c2cn(Cc3ccc(-n4cccn4)cc3)nn2)C1 2325853126 DSELTEFINVSWSJ-WZONZLPQSA-N 454.534 2.518 0 50 JFAA Cc1c(Cl)cc(I)cc1C(=O)N1C[C@@H](C(=O)O)C[C@H](C(=O)O)C1 2325870173 MAVBAGGEXVXCBK-IUCAKERBSA-N 451.644 2.501 0 50 JFAA CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(Br)cc1 780760 PKXFFASZHDCGJE-UHFFFAOYSA-N 470.364 2.558 0 50 JFAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)n1 846537 GHGBPTLRCCWCIA-UHFFFAOYSA-N 479.518 2.519 0 50 JFAA COC1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 11908970 GTPPRNRAJVOOQI-AREMUKBSSA-N 465.550 2.575 0 50 JFAA CCNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 15658845 XKSODBVCJBYGMB-SFHVURJKSA-N 459.543 2.914 0 50 JFAA COc1ccc(CCN[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1OC 18190699 NYZPQOYZNIRKCK-INIZCTEOSA-N 480.302 2.773 0 50 JFAA CC[C@]1(C)NC(=O)N(NC(=O)CN(Cc2ccc3c(c2)OCO3)[C@@H]2CCC[C@@H](C)[C@H]2C)C1=O 252458441 IGEINUXKIDZWTK-HUTRQKEOSA-N 458.559 2.794 0 50 JFAA Cc1oc(-c2ccccc2NS(=O)(=O)N(C)C)nc1CNC(=O)[C@@H]1CC(=O)c2ccccc21 299757820 CDRCYWFEYUEPQS-GOSISDBHSA-N 468.535 2.855 0 50 JFAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc5c(c4)OCCO5)cn1c23 888103818 AYWLROMGVQZNEJ-HNNXBMFYSA-N 494.523 2.869 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 1197300 ZBULZXVTSFGGNS-CVGPFBNFSA-N 494.569 2.911 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2nc3cc(C)c(C)cc3[nH]2)(c2cccc(OC)c2)C1=O 12131896 MKCNAURENQYOJO-HHHXNRCGSA-N 492.576 2.880 0 50 JFAA CC(C)CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O 12154887 XMYOBLKRTNPNAO-UHFFFAOYSA-N 482.581 2.931 0 50 JFAA COC(=O)c1cc(CNC(=O)c2cn3ccccc3n2)cc(NS(=O)(=O)c2cccs2)c1 12246419 ZJCWQWBBFMLGLX-UHFFFAOYSA-N 470.532 2.913 0 50 JFAA O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 19831947 FVOLCDMUWGKKOK-QHCPKHFHSA-N 480.586 2.664 0 50 JFAA Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nn2)n1 65365240 MCMUSACSEIOANR-UHFFFAOYSA-N 466.489 2.809 0 50 JFAA COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 206232984 KWQLWPPJKKVXLJ-FGZHOGPDSA-N 451.523 2.538 0 50 JFAA O=C(COC(=O)CCN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](c1ccc(F)cc1)C1CCCC1 1875254974 OHFPVTPXEMOQRT-HSZRJFAPSA-N 488.537 2.951 0 50 JFAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2n[nH]c3c2CCC3)n1N 1875351920 NNWNPCMKQXXMRS-CQSZACIVSA-N 463.571 2.793 0 50 JFAA COC(=O)C[C@H](NC(=O)C1CCN(c2cc(O)ncn2)CC1)c1cccc(Br)c1 2325862130 KDOPOTRIOBJKGZ-INIZCTEOSA-N 463.332 2.582 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CC(c5ccc(Cl)cc5)C4)ccc3C2=O)C(=O)N1 2325901820 ZXYYNJRUCSHISK-LJQANCHMSA-N 452.898 2.732 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc(OC)n1 1233945 PXPOPYSNLQSXCW-UHFFFAOYSA-N 450.423 2.825 0 50 JFAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 2840364 OVVBCGSKFHTHRM-UHFFFAOYSA-N 453.524 2.965 0 50 JFAA COc1cc(/C=C2/SC(=N)N(c3nonc3NC(C)=O)C2=O)cc(Cl)c1OC(C)=O 8867184 IHSWXAUECZEBOY-CFQCKQDGSA-N 451.848 2.671 0 50 JFAA CCc1nc2cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)cc(NC(=O)c3ccccc3OC)c2n1C 12079404 QSVFCZKTAXQGDT-HNNXBMFYSA-N 484.578 2.561 0 50 JFAA O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(Cc2ccccc2)CC1 16475116 AZQJCALAFBEVAO-UHFFFAOYSA-N 456.340 2.780 0 50 JFAA COc1ccc(OC)c(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1 20407829 RYOVOXZKAVZGHA-UHFFFAOYSA-N 451.523 2.875 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCCN(Cc3cccs3)CC2)(c2ccccc2C)C1=O 20999656 LFUZCMISQNVEGE-SANMLTNESA-N 483.634 2.824 0 50 JFAA Cc1cccc(NC(=O)COc2ccc(CCNC(=O)CCc3nc(O)c4cnn(C)c4n3)cc2)c1 919765253 CDWUTQKZEXULNK-UHFFFAOYSA-N 488.548 2.686 0 50 JFAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 1109377 JAZPGHPEEHNYGZ-QGZVFWFLSA-N 469.519 2.548 0 50 JFAA CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@H](O)c1ccccc1 2196975 DBGIGFIRTRSLCX-FGZHOGPDSA-N 451.500 2.842 0 50 JFAA COc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC 9276315 OFAUCCKCIJJARN-UHFFFAOYSA-N 457.552 2.759 0 50 JFAA CC(=O)N1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)CC1 12056535 AZUSHHOXVDBKMJ-SANMLTNESA-N 453.583 2.735 0 50 JFAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N3CCCC[C@H]3C(=O)OC)c21 12246300 JKJGQILDCXNXOH-FQEVSTJZSA-N 479.537 2.871 0 50 JFAA Cn1c(SCC(=O)N2N=CC[C@]2(O)C(F)(F)F)nnc1-c1ccc(Br)cc1 13960157 DEJKRBBQARNOPX-AWEZNQCLSA-N 464.267 2.806 0 50 JFAA COc1ccc([C@H](CC(=O)NCCc2ccccn2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588417 UALUAUBCYLTBRU-SFHVURJKSA-N 468.506 2.956 0 50 JFAA CCOC(=O)C1=C(CN2C=Nc3ccccc3S2(=O)=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1 920245045 ZRHGUWBPNWWLRH-LJQANCHMSA-N 474.926 2.875 0 50 JFAA CCOCC(=O)N1CCC(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)CC1 1857705619 OCPAGWNYUXRJEA-DEOSSOPVSA-N 499.652 2.887 0 50 JFAA O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)/N=c1/sccn1Cc1cccc2ccccc12 1875309162 VIZGAEPNBFXYQB-QJWKMPSBSA-N 461.543 2.731 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2cc3c(o2)CCCNC3=O)CC1 2325843156 XKIKGRLFPBBHJI-UIFIKXQLSA-N 470.614 2.672 0 50 JFAA Cc1ccc2nc([C@@H]3CCCN(C(=O)c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)C3)[nH]c2c1 2325896195 SPKFGWIQOBPIKH-VGSWGCGISA-N 485.544 2.652 0 50 JFAA O=C(Cn1cnc2ccccc2c1=O)Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1 1066545 YKTXVAFCNVWURM-UHFFFAOYSA-N 460.471 2.563 0 50 JFAA CC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1 2189332 WIIYFYLKSOQQID-UHFFFAOYSA-N 487.611 2.579 0 50 JFAA Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12 5618676 AHRSQSTVNGDOMZ-IBGZPJMESA-N 465.510 2.598 0 50 JFAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c(OC)c1OC 11880895 BBVBHLHKHVFYII-SFHVURJKSA-N 495.580 2.618 0 50 JFAA COCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14748233 HIWGPXVFXAKJPO-XZOQPEGZSA-N 450.583 2.800 0 50 JFAA Cc1c(CNC(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)cnn1C 14971877 LZPXKCYZZMGXLO-OAQYLSRUSA-N 483.613 2.842 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(Cc1ccccc1-c1ccco1)CC2 14990195 FZFYQDIBNBDWAU-UHFFFAOYSA-N 489.532 2.797 0 50 JFAA CC(C)[C@H]1CN(C)CCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 20600110 YKYFKWFRDHCRPL-YWEHKCAJSA-N 492.620 2.736 0 50 JFAA Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NCCc3ccc(-n4cccn4)cc3)CC2)c1 139149283 VOBQSCRXNUFIGQ-UHFFFAOYSA-N 467.595 2.748 0 50 JFAA O=C1CN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C[C@H](OCc2cccnc2)CN1CC1CCOCC1 208368497 XVLXDMFSVKTZPN-SDHSZQHLSA-N 463.578 2.868 0 50 JFAA COc1ccc([C@H](CC(=O)NCCc2ccncc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588629 WIQUARHIMVHLFB-SFHVURJKSA-N 468.506 2.956 0 50 JFAA O=C(NCc1ccccc1)N1CCN(Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1 263618242 RXTRGQXNURHGNJ-HSZRJFAPSA-N 450.518 2.716 0 50 JFAA C[C@@H](Cc1cccc(Br)c1)NC(=O)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819560 JBSIFRCRQXAZLE-HNNXBMFYSA-N 476.346 2.620 0 50 JFAA CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NC3CCCC3)ccc21 4100748 CTZQPJWKSCZQJS-JOCHJYFZSA-N 469.607 2.934 0 50 JFAA O=C1N[C@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)CS1 12191726 SKQOXALVOXAREM-NRFANRHFSA-N 452.580 2.555 0 50 JFAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1)c1cccnc1Oc1ccc(Cl)cc1 14539174 XDNIOFOFGLXLNJ-BWAGFHJFSA-N 490.947 2.968 0 50 JFAA CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1OC 16265435 YDZKDJKJMQKKKK-JDCXBEBJSA-N 477.586 2.818 0 50 JFAA CSCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18156923 YBBVPROTJAXFJH-INSWNQOLSA-N 476.598 2.859 0 50 JFAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)[C@H]2CCOC2)C3)cc1 19939415 ZUUQZBCWFASXRE-SFHVURJKSA-N 452.555 2.534 0 50 JFAA CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 65362661 WLKXSWJHTNJMMH-NRFANRHFSA-N 463.003 2.884 0 50 JFAA O=C(O)COCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 95616938 XPNLDOFYRFOXLR-UHFFFAOYSA-N 473.522 2.676 0 50 JFAA in-vitro CCC(=O)N1CC[C@H](Nc2ncc(S(=O)(=O)N[C@]3(C)CCc4ccccc43)cc2OC)C1 2325823310 NKHVVKBVNSMUIZ-GAJHUEQPSA-N 458.584 2.653 0 50 JFAA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(I)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 649653 MDFHIGRDNMMFRA-CVEARBPZSA-N 497.292 2.767 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 651544 IKKYVDRRMDNMKL-PRWBYUBPSA-N 475.599 2.977 0 50 JFAA Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)n(-c2ccccc2)n1C 953333 OFROOTRGANQQEP-UHFFFAOYSA-N 460.581 2.585 0 50 JFAA COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc(C)n12 8605196 MNUVKHZDKOOKCP-UHFFFAOYSA-N 465.941 2.968 0 50 JFAA O=C1CC[C@H](N2CCN(c3ccc(F)cc3)CC2)CCN1CCS(=O)(=O)c1ccccc1 11791118 WAXKPPYXPBQALT-QFIPXVFZSA-N 459.587 2.803 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)CCc3ccccn3)CC2=O)cc1 14740483 PEWDRAGLJDXGRB-RUZDIDTESA-N 474.561 2.874 0 50 JFAA Cc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 20166208 PGEMLWGKBDVVPD-UHFFFAOYSA-N 460.582 2.967 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccc(F)c4)C(=O)C3)CCC(=O)N2)cc1 20270904 ZCKHZPCEZLHGTR-SANMLTNESA-N 467.541 2.677 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(OC(F)F)c(Cl)c1 35395493 MHBWWNZACFBKGS-UHFFFAOYSA-N 459.902 2.886 0 50 JFAA Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)CC[C@@H]4Cc5ccccc5NC4=O)CC3)cccc2c1 497399619 GNCJVMLVVCTDDY-OAQYLSRUSA-N 492.601 2.967 0 50 JFAA O=C1CC[C@H](N2Cc3ccc(C(=O)NCc4csc(-c5ccccc5)n4)cc3C2=O)C(=O)N1 2325886988 PQLUXTZCBGOYPG-IBGZPJMESA-N 460.515 2.501 0 50 JFAA CN1CCCC[C@H]1C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 12097237 VCKBTWLHZJUHDL-HOFKKMOUSA-N 493.583 2.891 0 50 JFAA COc1ccc(N([C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 12380463 QBUYDSBDUPIRAH-INIZCTEOSA-N 451.976 2.852 0 50 JFAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(Cc2ccccc2)CC3)CCN1 14742831 LMGIPSFSEYGZEC-UHFFFAOYSA-N 457.578 2.646 0 50 JFAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 16194382 LTMHPFXQKYVIJM-UHFFFAOYSA-N 497.573 2.905 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)CC1 16447908 KSWVKVBSEOMXJY-UHFFFAOYSA-N 493.557 2.720 0 50 JFAA Cc1ccc(CN2CCN(CC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)CC2)cc1 20367240 GIJJBFKAIXXLJN-UHFFFAOYSA-N 472.611 2.785 0 50 JFAA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1OC 253401154 FKESLNCFQIAMJE-PCCBWWKXSA-N 486.613 2.627 0 50 JFAA biogenic COc1cc2ncn(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2cc1OC 263585896 NQRDGLVQFVPWOD-KOZCABKTSA-N 478.593 2.835 0 50 JFAA biogenic COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1 409415277 YXERZSNJKJRWMY-MDNUFGMLSA-N 470.614 2.661 0 50 JFAA C[C@H](CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCC2=O)CC1)c1ccccc1 1692683076 DZNJWZWVCGPMFR-RTBURBONSA-N 488.658 2.673 0 50 JFAA CC(C)(C(=O)NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)c1c[nH]c2ccccc12 2325895549 CUCQXXSPPFPJJJ-OAQYLSRUSA-N 458.518 2.523 0 50 JFAA Cc1ccsc1CN(CC(C)C)S(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325898958 GTPOTXPDRAUESO-GOSISDBHSA-N 489.619 2.664 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(Br)cc2)cc1 817086 OCYRAVRPEAHRIP-UHFFFAOYSA-N 453.358 2.812 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 2869057 ZYATTZKFPYOJJL-OAHLLOKOSA-N 462.524 2.670 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)(c2ccccc2)C1=O 11909994 JJYPYQIOBVBHEH-MUUNZHRXSA-N 491.588 2.661 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(c2ccccc2OC)C1=O 12052137 IQNJAGIYIBTSQJ-NIYFSFCBSA-N 468.525 2.884 0 50 JFAA CCc1ccc(CNc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)N(C)C)c2)o1 14539688 AGDKJEJNRFWLOH-UHFFFAOYSA-N 459.572 2.721 0 50 JFAA CC(C)(C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1)c1ccccc1 1857670121 UKROBDSVUIWETR-UHFFFAOYSA-N 457.958 2.775 0 50 JFAA COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 628048 SCLQUZWOYNQPFQ-UHFFFAOYSA-N 464.540 2.539 0 50 JFAA Cc1nc(N2CCC(NC[C@@H]3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12 12470288 TYSBOPAKJUITSV-GOSISDBHSA-N 468.579 2.740 0 50 JFAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2ccnn2C)CC1=O 14742452 HDEQYEVJQUQADB-QGZVFWFLSA-N 454.449 2.597 0 50 JFAA Cn1nccc1C(=O)N1CCc2c(c(C(=O)NCCCc3ccccc3)nn2Cc2ccncc2)C1 14744641 FZSGJMCBQLHGAP-UHFFFAOYSA-N 483.576 2.621 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCC(C)C)sc2c1CCN(C(=O)[C@H]1Cc3ccccc3O1)C2 14976106 VJHZQKDPADPFMI-GOSISDBHSA-N 492.619 2.748 0 50 JFAA CCCN(C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1)[C@@H](C)C(=O)Nc1ccccc1 1464577311 GXUOODSPROWKCJ-NSHDSACASA-N 450.425 2.592 0 50 JFAA CC(C)(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)c1 1875317236 SNRZDOIRTHGZCV-UHFFFAOYSA-N 459.597 2.731 0 50 JFAA CCCCN(CCOC)c1nnc(-c2cccc(CS(C)(=O)=O)c2)n1Cc1ccnn1C 1875341212 LDUGXZIJXDIXEX-UHFFFAOYSA-N 460.604 2.524 0 50 JFAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C 2869463 UMFGBTVGWADHNA-GOSISDBHSA-N 479.624 2.881 0 50 JFAA COC(=O)C[C@H](CC(C)C)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225419769 NLHOWUGICGLMIB-SQNIBIBYSA-N 456.539 2.819 0 50 JFAA biogenic CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2ccc(O)cc2)c2ccc(OC)c(O)c2)c1O 253496549 MZFABGCLUSCQNR-SFHVURJKSA-N 496.516 2.970 0 50 JFAA CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(-c4cccc(I)c4)nn23)C1 826651547 LDZJMBPSWKQRMZ-LLVKDONJSA-N 489.364 2.596 0 50 JFAA CSCCC(=O)N1C[C@@H]2NC(=O)CN(C)C(=O)c3ccc(C)c(c3)Oc3cccc(c3)CO[C@H]2C1 952867113 IYZIDWHJBYGATE-GMAHTHKFSA-N 497.617 2.838 0 50 JFAA CCCCNC(=O)[C@H]1CC[C@H](Cn2c(=O)c3sccc3n(CC(=O)N3CCCC3)c2=O)CC1 1775953534 GQHPXJOCBACHHW-IYARVYRRSA-N 474.627 2.570 0 50 JFAA O=C(Cn1ccc2c(cnc3ccnn32)c1=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971986 QZGOBHGJGAUQDG-OAQYLSRUSA-N 492.539 2.600 0 50 JFAA O=C1NCCc2cc(C(=O)N3CC[C@@]4(CCCN(C(=O)c5cc6cnccc6[nH]5)C4)C3)ccc21 1875359226 YPHBBWZSFWRPFU-AREMUKBSSA-N 457.534 2.617 0 50 JFAA O=C1COc2cc(NC(=O)[C@@H]3C[C@H]3C(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)c(Cl)cc2N1 2325730491 VFYXRAJPNZPCGH-RKDXNWHRSA-N 491.287 2.869 0 50 JFAA CCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C)nn2-c2ncccn2)c1 2325842278 SYWZYXMPKOBGIL-UHFFFAOYSA-N 466.317 2.711 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(C)cc1 728907 WBLHYEJBDQXYTL-ZRELAVNMSA-N 462.527 2.835 0 50 JFAA CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCC4)c(C)n(C)c3C)CC2)cc1 9685059 LBVPATOYLZUWTE-UHFFFAOYSA-N 486.638 2.982 0 50 JFAA CCc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CSCc4ccccc4)C(=O)N3C2)c1 14741002 UEXVHQBVKPFWMX-ACRUOGEOSA-N 452.580 2.772 0 50 JFAA COc1cc(C[C@@]2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)ccc1F 14959256 BXHJOMNLFDTMNU-XMMPIXPASA-N 453.518 2.757 0 50 JFAA Cc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c(=O)[nH]1 20254861 PHLVGPQLTNYRJQ-QFIPXVFZSA-N 450.583 2.660 0 50 JFAA COC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc(C(=O)N(C)C)c1C 20294862 NJPSSGDIFDIZPL-UHFFFAOYSA-N 462.597 2.770 0 50 JFAA NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1 34355436 GPLUUMAKBFSDIE-KRWDZBQOSA-N 451.354 2.793 0 50 JFAA O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12 238923870 PTVVBLNROMZEGB-NSXCTHALSA-N 488.562 2.914 0 50 JFAA O=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(=O)N1Cc1ccco1 409413480 BEILBSAWGXUBLA-ALFMLFBKSA-N 466.582 2.902 0 50 JFAA Cc1cc(C(=O)NCCNC(=O)c2nc(CCn3ccc4ccccc43)no2)c2c(C)noc2n1 888088866 VFXRIDCQKIROCG-UHFFFAOYSA-N 473.493 2.580 0 50 JFAA CC(=O)N1C[C@@H](C(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)Oc2ccccc21 1875288397 ZWJMQORBUOSODG-HXOBKFHXSA-N 483.532 2.909 0 50 JFAA CCNC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2cc(CC[C@H](O)CC)nn2)c1 2325860589 MENCKKXVINEGRZ-DNQXCXABSA-N 461.566 2.674 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 631289 ILOSQRUJUYDZMD-WLJFKGHSSA-N 480.517 2.863 0 50 JFAA COCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 2816823 XPJNPINHXWGJOL-UHFFFAOYSA-N 455.374 2.711 0 50 JFAA Cn1cc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)c3cc4ccccc4o3)CC2=O)cn1 14533073 VOYGPYVWMPPNIY-OAQYLSRUSA-N 459.506 2.631 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3ccc(Cl)cc3)oc1C)c(=O)n2C 20345095 PQBBNMWZULGORV-UHFFFAOYSA-N 454.870 2.855 0 50 JFAA Cc1ccccc1CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 20608525 CRDVZESLYRVSSO-NRFANRHFSA-N 459.587 2.879 0 50 JFAA CC(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl 170624518 XADNBPQNMUDWJH-AWEZNQCLSA-N 484.384 2.638 0 50 JFAA C/C=C(\C)C(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CCCN(C)C)C2=O)CC1 299759214 CBIQHRLMYUGAGM-YKNMIAOYSA-N 458.578 2.815 0 50 JFAA Cc1cnc(C)c(N2CCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(C4CCCC4)C3=O)CC2)n1 299763553 XNNYDDPHKSPDGG-MHZLTWQESA-N 493.583 2.911 0 50 JFAA COCCN(C)S(=O)(=O)c1ccc(N(C)C(=O)c2csc(-c3ncccc3F)n2)cc1 1875333604 DFJIIGUDCFBYGS-UHFFFAOYSA-N 464.544 2.888 0 50 JFAA O=C(OC[C@H](O)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1 5341335 IAFOPYWMWUXJTB-ZRBLBEILSA-N 464.470 2.648 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(C(=O)c1cccc(F)c1F)CC2 11995674 UQJYBQMSEPIRHE-AWEZNQCLSA-N 471.460 2.918 0 50 JFAA C[C@@]1(C2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 12244399 KQHAYQKBWUFVJB-SANMLTNESA-N 493.539 2.718 0 50 JFAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCN(c3ccccc3)CC2)cc1 12448743 MPNIRCYUUZULRE-DEOSSOPVSA-N 450.583 2.515 0 50 JFAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCOC)cc1 16448037 GQGTWJJXAPMUMV-IBGZPJMESA-N 457.458 2.815 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1)c(=O)n2-c1ccccc1 20367767 DXZAFHUIYAVBSR-UHFFFAOYSA-N 458.474 2.590 0 50 JFAA O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12 238923867 PTVVBLNROMZEGB-DGJKUZGGSA-N 488.562 2.914 0 50 JFAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCc4ccc(O)cc4)cn1c23 888103922 LBQNYXLYDKJFQY-INIZCTEOSA-N 480.540 2.524 0 50 JFAA Cc1nnnn1/C(=C\c1ccccc1)C(=O)NC[C@H]1CC(=O)N(C)[C@@H]1c1cnn(Cc2ccccc2)c1 1875319431 CBSNFFMTZJLISE-NPHOEZHKSA-N 496.575 2.560 0 50 JFAA COc1ccc(OCCCNc2ccc(S(=O)(=O)N(C)[C@@H](C)C3CC3)cc2S(N)(=O)=O)cc1 2325823433 SMKWRNNNHQSNMC-INIZCTEOSA-N 497.639 2.643 0 50 JFAA CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)N(NC(=O)c2ccc(Cl)cc2)C1=S 1185015 CEUIKHLZBDDBHC-QGZVFWFLSA-N 460.943 2.840 0 50 JFAA O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl)OCc1ccccc1 10382138 XORSWISJPMXVJM-QGZVFWFLSA-N 480.373 2.942 0 50 JFAA CC1(C(=O)N2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCN4CCCC4)C3=O)CC2)CC1 11971121 UUZVNYMOKWGITO-SANMLTNESA-N 452.599 2.654 0 50 JFAA COc1ccc([C@]2(CC(=O)N3CCC[C@H](C(=O)c4cccnc4)C3)CC(=O)N(C3CC3)C2=O)cc1 12041628 RGJOBQJQHCYIOH-PPHZAIPVSA-N 475.545 2.761 0 50 JFAA COc1ccc(CN2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)c(OC)c1 14746845 UYGPRKZPVRCCOH-RUZDIDTESA-N 495.620 2.946 0 50 JFAA O=C(c1ccccn1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14755821 CTHUDYWBFFQQAR-UHFFFAOYSA-N 459.550 2.582 0 50 JFAA CO[C@H](C(=O)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1)c1ccccc1 20323144 HDAPRNWFMMLWLF-VWLOTQADSA-N 473.577 2.908 0 50 JFAA O=C([C@H]1CCCCN1Cc1ccccc1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 22910003 PWBFIHMOEBOQAD-HHHXNRCGSA-N 492.664 2.572 0 50 JFAA COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)C2=O)cc1 409415278 YXERZSNJKJRWMY-MZYLBHOOSA-N 470.614 2.661 0 50 JFAA CCOc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 16213890 JLOFOUXCXPDHOT-UHFFFAOYSA-N 479.986 2.658 0 50 JFAA CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 16361073 WMFPHKBQGMKMRV-UHFFFAOYSA-N 458.580 2.899 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccccc3Cl)C1=O)CC2 170625312 SVEBMMFMCGXSTN-SFHVURJKSA-N 457.914 2.753 0 50 JFAA biogenic CC(C)/C=C/C(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N([C@@H]3CCOC3)C2=O)CC1 299788690 WQQBRTXUOWNIAE-TYGXEZFOSA-N 457.546 2.899 0 50 JFAA COc1ccc2cnn(CC(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)c(=O)c2c1OC 1775942416 KJFGBJHTKAPSDL-UHFFFAOYSA-N 490.560 2.889 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1 880062 LCVXZQNUFLLDGZ-UHFFFAOYSA-N 495.985 2.845 0 50 JFAA O=C(N[C@@H](CCCNC(=O)c1cnccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2567628 IXGWLRHVNNSPOY-NRFANRHFSA-N 460.490 2.979 0 50 JFAA in-vitro COC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(OC)c3)n2C)cc1 9261261 WPTHIYJWTRRRJT-UHFFFAOYSA-N 469.523 2.522 0 50 JFAA CCc1nc2cc(C(=O)N(C)C[C@H]3COCCO3)cc(NC(=O)c3ccccc3OC)c2n1C 11971126 PBRFDPQQSFBXCF-KRWDZBQOSA-N 466.538 2.884 0 50 JFAA Cc1ccn(CCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)Cn3cccn3)CC2)n1 12042203 IDEWYPMVIQFUOB-DEOSSOPVSA-N 462.598 2.787 0 50 JFAA COCC1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 12247226 NGXLBYFUJNUUCB-MHZLTWQESA-N 479.577 2.823 0 50 JFAA COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1 16225930 JUAPOADUFKMWTH-QNGOZBTKSA-N 473.485 2.919 0 50 JFAA COc1cc(CN2CCc3c(C(=O)N[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 20600832 BHTPFEFIESYTHO-MRXNPFEDSA-N 495.532 2.737 0 50 JFAA Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1 21774137 CYYLCUZTNRQQRW-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(N4CCc5ccccc5C4)cc3)CC2)no1 109424308 HPSCERXKEIEHSS-UHFFFAOYSA-N 459.550 2.942 0 50 JFAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)NC[C@@H]3CCCO3)C(C)C)CC2)cc1 245310084 HLDFAXNGOPGCDK-VVSUKSJXSA-N 493.670 2.516 0 50 JFAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)[C@H]1CCCO1 299772825 BCMWVEUNLNAAIM-XMMPIXPASA-N 453.583 3.000 0 50 JFAA COC(=O)C[C@H](c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1)c1c(O)cc(C)n(C)c1=O 824134604 RSSUHZHITJVXLC-QGZVFWFLSA-N 483.473 2.928 0 50 JFAA biogenic CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC)c(OCC(=O)OC)c1 1772492617 RNZZGRTXEPYUKX-SIKLNZKXSA-N 454.431 2.809 0 50 JFAA C[C@]1(C(=O)NC[C@H](NC(=O)c2cncc3[nH]ccc23)c2ccc3ccccc3c2)CNC(=O)C1 1875361725 ZQJLKDKQJCSRHB-HFZDXXHNSA-N 455.518 2.830 0 50 JFAA COc1cc(O)ncc1C(=O)N[C@H](Cc1cc(Br)sc1Br)C(=O)O 2325823170 IICONEFIXXSVAA-MRVPVSSYSA-N 480.134 2.808 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](N)C[C@H]1C(=O)NCc1nc-2oc1C 2356135448 FIRNFMVRHWCQDR-HKUYNNGSSA-N 492.532 2.647 0 50 JFAA C[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 8596189 NGPOPWNVTACPPX-CQSZACIVSA-N 460.376 2.619 0 50 JFAA CCOC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)C1 11787476 BBNLSUSKJVLJMY-DCFHFQCYSA-N 477.561 2.513 0 50 JFAA CCn1cc(CN2CCC([C@@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)c(C)n1 12203901 OIOPWJWOVIHNFH-RUZDIDTESA-N 469.586 2.951 0 50 JFAA O=C(CCc1cccs1)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccncc2)C1 14530741 CGHUZRYVHLQGEK-NRFANRHFSA-N 457.596 2.759 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1=O 14749141 NIMJIBYSGQXGRU-NRFANRHFSA-N 497.523 2.749 0 50 JFAA CCC[C@@]1(C2CCN(C3CCN(C(=O)OCC)CC3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 299784368 NTYGTPLIKSPYBF-LVXARBLLSA-N 491.677 2.894 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c(C[C@@H]3CCCO3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387141 QMKUJBYOIQAFCA-QFIPXVFZSA-N 495.605 2.676 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 630872 VXTFKVSMEVKJCV-PZHBDVNGSA-N 464.543 2.816 0 50 JFAA O=C(N[C@@H](n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccccc1 879767 LMRBCYJZHSNLLE-KRWDZBQOSA-N 455.733 2.962 0 50 JFAA biogenic COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)(c2ccccc2F)C1=O 11784951 NSJAEXBLNXQWAQ-VWLOTQADSA-N 470.545 2.510 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCC[C@H](C)C4)C3)c2C1=O 11912528 DLXVYNUKMWUHMT-DOTOQJQBSA-N 451.527 2.649 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCC(Oc4ccccc4OC)CC3)CC(=O)N(C)C2=O)c1 11969277 NYACSLJGWFHGMV-AREMUKBSSA-N 466.534 2.790 0 50 JFAA Cc1csc([C@@H](C)NC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)n1 12159371 GHBNOSNAWDGJHQ-LJQANCHMSA-N 457.644 2.833 0 50 JFAA C[C@@H](NC(=O)c1nn(CCO)c2c1CN(C(=O)CCc1cccs1)CC2)c1ccccc1 14744922 AUMVQHXFNCPOPK-QGZVFWFLSA-N 452.580 2.945 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccnc4)CC3)CCC(=O)N2)c(F)c1 14882094 GSMJTMGNUCFJKC-RUZDIDTESA-N 454.546 2.545 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711815 PUJIJOWBYWBBQD-UBXANZILSA-N 494.594 2.917 0 50 JFAA COCCNC(=O)[C@@H]1C[C@H](NCc2cc(C)c(OC)cc2C)CN1C1Cc2ccccc2C1 23359595 RGVZSGOZFLIEHX-ZCYQVOJMSA-N 451.611 2.775 0 50 JFAA CN1CCC[C@@H]1C(=O)N1CCC(=O)NCCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1 952880090 MSZAAZWDRVWOSZ-MRXNPFEDSA-N 469.533 2.564 0 50 JFAA Cc1cc(C)c(C(=O)N2Cc3ccccc3[C@@H](CNC(=O)c3cc4ncccn4n3)C2)c(O)n1 1875360649 KOSUZTXZIWADRT-SFHVURJKSA-N 456.506 2.616 0 50 JFAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)C(C)C)CC1=O 2356136522 XZYOVERSQJIBGG-MUUNZHRXSA-N 498.668 2.604 0 50 JFAA CS(=O)(=O)N1CCC[C@H](c2nnc(S)n2-c2cnn(Cc3ccccc3Cl)c2)C1 2802615 BIHVFYQRNSBHPZ-AWEZNQCLSA-N 452.993 2.593 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccccc1OC(C)C 2992815 XIJYXCCBHLCEIF-SADKCHQCSA-N 489.553 2.518 0 50 JFAA COc1ccc(CCn2c(-c3ccccc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OC 9059957 HXCRYRGRWSDDEE-UHFFFAOYSA-N 473.533 2.922 0 50 JFAA CC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)Cc1ccc3ccccc3c1)CC2 12194792 NZOXFGDNPKGDRS-QHCPKHFHSA-N 476.625 2.824 0 50 JFAA O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2)[C@@H]1CCCO1 14988135 BEYLLMPSJNONTL-DEOSSOPVSA-N 457.578 2.745 0 50 JFAA COc1ccc(F)c(C[C@@]2(CCC(=O)NC[C@@H]3CCCN(c4ncccn4)C3)CCC(=O)N2)c1 15001992 FHANKABYCBEAMU-AVRWGWEMSA-N 469.561 2.629 0 50 JFAA CN(Cc1ccc2nccnc2c1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 15003908 ARMWYFRILGTLQH-UHFFFAOYSA-N 488.636 2.793 0 50 JFAA COc1cccc(CCNc2ncnc3sc(C(=O)NCCN4CCOCC4)c(C)c23)c1 20149179 WSQGZZLQCWRMFA-UHFFFAOYSA-N 455.584 2.725 0 50 JFAA CC(C)NC(=O)c1cn(CCN2CCN([C@@H](C)Cc3cccc(C(F)(F)F)c3)CC2)nn1 23362636 QQIHLVBKDXNVMS-KRWDZBQOSA-N 452.525 2.684 0 50 JFAA CC(C)C[C@@H](NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn12 223222250 GRSOMXARCCNTNO-RTWAWAEBSA-N 487.564 2.967 0 50 JFAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N3CCCCCC3)CC2)cc1 245310096 HOLYJYHLKINQKG-NJDAHSKKSA-N 463.644 2.987 0 50 JFAA COc1ccc(CCN2C[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)CC2=O)cc1OC 299754349 CBTONCXVHJOHKF-BDTNDASRSA-N 457.615 2.818 0 50 JFAA biogenic COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CC[C@H](c3cc(O)nc(=N)[nH]3)C2)cc1 1875325450 NRCCCTRTTZOMEU-CVDCTZTESA-N 472.549 2.771 0 50 JFAA COc1cc(-c2cn(Cc3csc(C)n3)nn2)ccc1C(=O)N(C)[C@@H]1CCCN(CCC(=O)O)C1 1875354448 WBBDPMLVBVJJLK-LJQANCHMSA-N 498.609 2.778 0 50 JFAA COC(=O)c1ccccc1-n1cc(CN(C)C(=O)c2cccc(-c3cnc4nc(O)n(C)c4c3)c2)nn1 1875387766 WIABXKBBMLQSCT-UHFFFAOYSA-N 497.515 2.980 0 50 JFAA CC(C)(NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-c2nn[nH]n2)cc1 2325871627 SMBPZJMYYPPDTG-AREMUKBSSA-N 483.532 2.838 0 50 JFAA CCc1c(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)oc2ccccc12 2325895826 KSWONUZXOOAOSM-HXUWFJFHSA-N 487.512 2.759 0 50 JFAA COC(=O)[C@@H](NC(=O)CC[C@]1(Cc2ccc(OC)c(OC)c2)CCC(=O)N1)c1ccccc1 12212940 QUJLIUAYAUSAQS-UKILVPOCSA-N 454.523 2.706 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2ccccc2F)sc2c1CCN(C(=O)CC1CC1)C2 12281355 DJTWEGFDCHRXHT-UHFFFAOYSA-N 480.583 2.880 0 50 JFAA CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(NC(=O)Cc2ccc(OC)cc2)C1=S 16319895 PQUZSOZSPZDVGY-SFHVURJKSA-N 474.970 2.769 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(Cc1ccc(C)s1)CC2 20449208 AGYXLQBTWIJHGJ-UHFFFAOYSA-N 470.595 2.808 0 50 JFAA CN(CCC(=O)NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)[C@@H]1CCS(=O)(=O)C1 20912747 UOKGBXOUTBANPT-YADHBBJMSA-N 497.592 2.970 0 50 JFAA COc1cccc(CN2CCN([C@@H]3CCC(=O)N(CCS(=O)(=O)c4ccccc4)CC3)CC2)c1 23362249 XQANXYSNNZFUHF-HSZRJFAPSA-N 485.650 2.668 0 50 JFAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 116494129 VTYNBQLFIWLSOX-QYBDOPJKSA-N 489.507 2.975 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)C2=O)cc1 409415066 SGKZWJVNABJJHL-FCEUIQTBSA-N 456.587 2.619 0 50 JFAA COc1ccc(-c2cn(Cc3ccccc3C(=O)N[C@@H](C)c3nnc(O)n3C)nn2)cc1Cl 1875332470 UAMPWINFBSDGSS-ZDUSSCGKSA-N 467.917 2.981 0 50 JFAA Cn1c(C(=O)N2Cc3ccccc3[C@@H](NC(=O)C3CC(=O)NC(=O)C3)C2)cc2cc(Cl)ccc21 2325877381 PZELEFLSQCMMJM-IBGZPJMESA-N 478.936 2.698 0 50 JFAA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)C1=O 11838578 LGHHTAFOGBEYEI-WZRJCJTJSA-N 478.637 2.922 0 50 JFAA CC[C@]1(C2CCN(Cc3cccnc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11995995 KHUGRVALUZZFCY-NBGIEHNGSA-N 450.539 2.834 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc4ccccc4n3)N(Cc3ccccc3)C2)nn1 12183823 HPROQTJLNFGFMJ-URXFXBBRSA-N 470.533 2.745 0 50 JFAA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCO)cc2)cc1 13424497 HFSSNEPIBQTJAK-HAVVHWLPSA-N 480.542 2.642 0 50 JFAA Cc1nc2sccn2c1CN1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14543166 DFEYVBONIQSXBS-UHFFFAOYSA-N 476.606 2.980 0 50 JFAA CCCn1cc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccnn2CC)cn1 20614266 KPUKPQFHEJBSJT-UHFFFAOYSA-N 461.588 2.960 0 50 JFAA Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)c1 225392708 GKRDDQBIGIPAGW-ROUUACIJSA-N 469.586 2.531 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)sc(C)c1C 252517639 NRXWGMOHUSCFRG-YYJGEHLNSA-N 479.558 2.891 0 50 JFAA O=C(N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@@H]1CCCCNC1=O)[C@@H](O)c1ccccc1C(F)(F)F 2325877504 SIIDIBIKJOVTLB-WLRLJWMZSA-N 489.494 2.554 0 50 JFAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)c4cccnc34)C2)cn1 2802674 SQPHBZKBTUYVNK-CYBMUJFWSA-N 478.372 2.770 0 50 JFAA CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1 8598453 JZYURMMKDDOOLM-UHFFFAOYSA-N 484.578 2.959 0 50 JFAA Cc1csc([C@@H](C)N(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(CCN(C)C)C2=O)n1 11784135 CCFBCXWJIFWJAY-MWTRTKDXSA-N 460.575 2.759 0 50 JFAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1n[nH]c3ccccc13)CC2 14535820 SFOGAWODOZLLLF-UHFFFAOYSA-N 458.522 2.765 0 50 JFAA CCC[C@]1(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15072495 KXQVGJSVNAVMQL-WNCULLNHSA-N 476.577 2.957 0 50 JFAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 253389850 VHIYIIXDRDRSKP-SMOZNVCYSA-N 465.893 2.697 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2cccn2C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588112 PHBTZZGXPJVSPK-KRWDZBQOSA-N 456.495 2.857 0 50 JFAA CC(C)Cc1cc(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)no1 1875242416 REKPTWQFBBCVFV-HXUWFJFHSA-N 454.571 2.906 0 50 JFAA C[C@@H](Cc1cn([C@H](Cc2ccc(Cl)cc2)C(=O)O)nn1)NC(=O)c1ccc(CN(C)C)o1 1875355589 NMXCLGQIVNGQDL-IFXJQAMLSA-N 459.934 2.816 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OC 1187037 UEFRGZIBIUFRSS-CNSVBDKNSA-N 482.533 2.955 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OCC 2919469 HIFQWKZFUSRRGA-FBHQFGEZSA-N 492.553 2.895 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)CC1=CCCCC1)CC2 12039687 XQNGEXHCBVXIPS-UHFFFAOYSA-N 451.523 2.884 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(O)c(OC)c3)CC2)C1=O 14961271 ROHJQYFKPCHGJF-HHHXNRCGSA-N 497.592 2.801 0 50 JFAA COc1cccc(C[C@@]2(CCC(=O)N3CCN(c4ncc5ccccc5n4)CC3)CCC(=O)N2)c1 14994262 BZWKVBQCWUHDOL-MHZLTWQESA-N 473.577 2.959 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC3CCCCCC3)N(Cc3ccc(OC)cc3F)C2)nn1 14999083 KQXXWZOJARMNIF-GCJKJVERSA-N 473.549 2.867 0 50 JFAA COc1ccc(OC)c(CN2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)c1 20784354 QSQHXZCKEYHYOV-UHFFFAOYSA-N 498.605 2.661 0 50 JFAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(Cc3ccncc3)CC2)c1=O 23339550 UAKVTSQFPGGTKL-UHFFFAOYSA-N 465.598 2.531 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc1Cl 67602194 PYSUGMFROMYDBA-UHFFFAOYSA-N 451.980 2.558 0 50 JFAA Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)c1 225392745 GKRDDQBIGIPAGW-ZWKOTPCHSA-N 469.586 2.531 0 50 JFAA CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@@H](C)C[C@H]1N(C)C 239415176 TYQXKHPOXXXCTP-KDTLGYCOSA-N 790.001 2.747 0 50 JFAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3cccc4c3ccn4C)N=C2O)cc1OC 253535660 APDIOCBJLUXFTI-GOSISDBHSA-N 450.495 2.892 0 50 JFAA COc1ccc2[nH]cc(CC(=O)OCC(=O)N3CCC(C(=O)N4CCC[C@H](C)C4)CC3)c2c1 919145970 UCYWAXKGTYFIDC-KRWDZBQOSA-N 455.555 2.759 0 50 JFAA COC(=O)c1c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)sc2c1CC[C@@H](C)C2 2857154 KHJGBJSULKASSK-LLVKDONJSA-N 453.611 2.794 0 50 JFAA COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccccc2)c1 8601856 KIAGLHZEKPHRMR-FQEVSTJZSA-N 451.522 2.790 0 50 JFAA COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC 9892630 WIWDNLSZUBZVEY-UHFFFAOYSA-N 450.532 2.603 0 50 JFAA biogenic O=C(Cc1cc(F)cc(F)c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12152135 VMKKMASSPLVMLN-QFQXNSOFSA-N 498.530 2.767 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2cccn2-c2ccccn2)CC3)CC1 12244420 XSDFZWWBGMILHU-OAQYLSRUSA-N 451.571 2.775 0 50 JFAA COc1ccc(CNC(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1 14884669 RVRFUGBNBNDUQH-UHFFFAOYSA-N 468.579 2.883 0 50 JFAA O=C(NCCCN1CCOCC1)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 19228951 BURZNILFKKLBGU-UHFFFAOYSA-N 450.518 2.798 0 50 JFAA CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(CN3CCCCC3)s1)CC2 19770582 KMUSPGCMNBAMSP-NRFANRHFSA-N 480.704 2.630 0 50 JFAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)cc2)C1 252444479 LOWGZSKNQNWTKT-ONHLAKKPSA-N 451.614 2.746 0 50 JFAA COC(=O)c1cnc(O)c([C@@H](CC(N)=O)c2ccc(OCCc3ccc(OC)cc3)cc2)c1O 253623972 XBEMLGFPCQOBNK-IBGZPJMESA-N 466.490 2.917 0 50 JFAA biogenic COc1ccccc1[C@@]1(CC(=O)N(C)CCc2nc3cc(Cl)ccc3[nH]2)CC(=O)N(C)C1=O 299767204 PCXJYURUIQWXIG-XMMPIXPASA-N 468.941 2.943 0 50 JFAA COc1ccc([C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)c2c(O)n3ccccc3nc2=O)cc1 1848443056 UEHAGUDKMXVYOB-IFMALSPDSA-N 473.529 2.651 0 50 JFAA O=C(c1ccccc1NS(=O)(=O)c1cc(F)ccc1F)N1CC[C@@H](N=c2ccc3nccn3[nH]2)C1 1875326839 ONSAYHGIQUVEME-MRXNPFEDSA-N 498.515 2.557 0 50 JFAA COc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 2332237290 UCTAKYIWPPTBFY-IBGZPJMESA-N 467.591 2.860 0 50 JFAA CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCN(C)C2 2751196 XTXHBVZHUNFILV-UHFFFAOYSA-N 458.569 2.619 0 50 JFAA CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3)C(=O)N12 2968147 VELYZOWDZVFWGO-SFHVURJKSA-N 450.520 2.648 0 50 JFAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 8455082 OINVASZGWXNRLB-FJWZAKCXSA-N 469.570 2.916 0 50 JFAA COc1cccc(-n2cc(CN(C)C(=O)C[C@@]3(c4ccccc4OC)CC(=O)N(C)C3=O)cn2)c1 11880281 YCDFUSAZPMEUOP-SANMLTNESA-N 476.533 2.565 0 50 JFAA CN(Cc1nccs1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190566 MFTPSSWUCYDGDX-HSZRJFAPSA-N 452.511 2.923 0 50 JFAA CCc1nc(CN2CCc3c(c(C(=O)N4CCC[C@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)[nH]1 14751549 SQIUECATMYTVIV-FQEVSTJZSA-N 492.624 2.689 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C)c1)c(=O)n2-c1cccc(OC)c1 20408249 NHCWTBXOKYUSOH-UHFFFAOYSA-N 488.500 2.598 0 50 JFAA O=C([C@H]1COc2ccccc2C1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 20599220 OONYCOAMTCWPPV-XMMPIXPASA-N 485.588 2.771 0 50 JFAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCN(Cc2cccnc2)CC1 299763796 DFZJRRRSUWQHEF-MHZLTWQESA-N 478.568 2.895 0 50 JFAA O=C(NCc1cn(C2CCNCC2)nn1)N[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 1875352999 TUCGXSZZHYULBX-SFHVURJKSA-N 475.553 2.600 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC(c3ccncc3)CC2)(c2cccc(OC)c2)C1=O 12155424 ZTUOQKVPNGAWBQ-SANMLTNESA-N 465.550 2.530 0 50 JFAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccccn2)CC3)o1 12212079 UELWIYOWAKUHRP-HXUWFJFHSA-N 452.559 2.988 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1cc(C)[nH]n1)C2 12240396 QACJCKBKHSUYFI-UHFFFAOYSA-N 492.623 2.934 0 50 JFAA CCOC(=O)N1CCC(N[C@@H]2CCc3c(c(C(=O)N(C)C)nn3Cc3ccccc3)C2)CC1 14531948 WNBLEBOQLBBDHZ-HXUWFJFHSA-N 453.587 2.701 0 50 JFAA O=C(CSc1nnc(NC(=O)CN2CCOCC2)s1)Nc1ccc(Cl)c(Cl)c1 19792447 DEXDXAKDBJDOTI-UHFFFAOYSA-N 462.384 2.846 0 50 JFAA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCCNC(N)=O)C(=O)O 142226229 ZJLNQOIFTYLCHC-YADHBBJMSA-N 496.564 2.568 0 50 JFAA CSCC[C@@H](NC(=O)CC[C@H]1N=C(O)N(CCc2ccccc2)C1=O)c1nnc2ccccn12 253394622 GHXYBZOLTDNPQB-RTBURBONSA-N 480.594 2.787 0 50 JFAA CN(CCN1CCCC1=O)C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 1444059937 VMNAWHNBZMCLDG-UHFFFAOYSA-N 453.923 2.974 0 50 JFAA Cc1c(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)cnn1-c1ccccn1 1875240672 XAZMMMRUUUICFM-JOCHJYFZSA-N 488.592 2.608 0 50 JFAA CCc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3cc(N4CCNC4=O)c(F)cc3F)CC2)cc1 1875268260 MYSMQSOJGHWWTR-INIZCTEOSA-N 486.519 2.809 0 50 JFAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)c1ccccc1)CCCNC2=O 2100533020 VFFCIFWZRLUWCI-NRFANRHFSA-N 479.625 2.959 0 50 JFAA Cc1ccc(N2CCC[C@H](NC(=O)Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)C2)nn1 2325792885 SKYDBVXGJAULMR-KRWDZBQOSA-N 475.544 2.929 0 50 JFAA O=C(Nc1ccc2c(c1)CCO2)[C@@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 2325869988 FFBXZTRVZFBIQQ-NRFANRHFSA-N 452.536 2.989 0 50 JFAA O=C1NC(=O)[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3[nH]nc4c3CCCC4)CC2)N1 11840825 AALINHYSCZYOMI-HSZRJFAPSA-N 455.946 2.615 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)N(Cc3cccc(C)c3)C2)nn1 12001658 AHTMQUUVSNVDMS-HFOXQMJASA-N 494.640 2.569 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12133755 SXTGTERWJPTMMG-RLWLMLJZSA-N 498.530 2.767 0 50 JFAA O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 13010631 UQKXFAVXBXUUKE-UHFFFAOYSA-N 453.514 2.751 0 50 JFAA O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 14540676 GMRDWJPZUXIPFX-LADGPHEKSA-N 488.979 2.761 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3cccc(OC)c3)CC2)C1=O 14889323 CYYIMUFPBKIUQF-MHZLTWQESA-N 497.567 2.795 0 50 JFAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3cccc(F)c3)C2)cc1 14997924 SZIAHQAGJUBRKZ-QIJUGHKUSA-N 478.611 2.873 0 50 JFAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCCSc3nncn3C)c21 15004186 AJQGYGGHJUQNEW-UHFFFAOYSA-N 485.614 2.852 0 50 JFAA C[C@@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@@H](C(=O)OC(C)(C)C)C3)cn2)CCO1 221736019 NQIZBUIHGQIORN-XMSQKQJNSA-N 479.581 2.900 0 50 JFAA CC(C)(CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)Oc1ccccc1 253430540 WRGGVMXYLZINRB-GOSISDBHSA-N 452.960 2.703 0 50 JFAA O=C1N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(=O)N1Cc1ccccc1 409414320 KKKMURGQCMALKI-NKGRKIGWSA-N 462.594 2.919 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)sc(C(=O)N(C)C)c1C 1875253407 AIVJDUDPWTYXKI-LBPRGKRZSA-N 457.508 2.558 0 50 JFAA CC(C)[C@H]1[C@@H](C(=O)NCc2ccc(C(=O)NCCN(C)C)cc2)CCN1C(=O)OC(C)(C)C 1875325563 PCGWTNBTFHNYPV-SFTDATJTSA-N 460.619 2.876 0 50 JFAA O=C1O[C@H](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2cc(C3CC3)ccn2)Cc2ccc(Cl)cc21 2325827847 RTAIIGDJQVKNRA-WFXMLNOXSA-N 451.910 2.819 0 50 JFAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1C 1066186 XBHMTXOASPZWQR-SFHVURJKSA-N 459.568 2.569 0 50 JFAA COCC(=O)Nc1cc(C(=O)N[C@H](CCSC)C(=O)OC)c2c(c1)ncn2CCc1ccccc1 12151279 QAIAMXOWIUHEAM-HXUWFJFHSA-N 498.605 2.888 0 50 JFAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 248024082 GGJPSLSHVWDEKO-NHCUHLMSSA-N 473.595 2.920 0 50 JFAA O=C(CCc1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 328590761 PTFXEXOGTGLPQH-UHFFFAOYSA-N 467.576 2.705 0 50 JFAA O=C(CCCS(=O)(=O)c1ccc(Br)cc1)NCCNC(=O)Cc1cccc(F)c1 409655433 AFTGLVLIEMHYSF-UHFFFAOYSA-N 485.375 2.617 0 50 JFAA COC(=O)c1cc(NC(=O)C2CCN(C(=O)c3ccc(OC)c4ccccc34)CC2)nn1C 1462207039 GYUWWGFBVFPGEG-UHFFFAOYSA-N 450.495 2.859 0 50 JFAA CC(=O)N1CCN([C@@H]2CN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C[C@@H]2C)CC1 1875310990 ILXKJZLNIZTVEW-NBGIEHNGSA-N 477.609 2.675 0 50 JFAA O=C([C@@H]1CN(C(=O)c2nn(-c3cccc(F)c3)c3c2CCC3)c2ccccc2O1)N1CCOCC1 1875343497 LDWYVTAWPCNVPB-QHCPKHFHSA-N 476.508 2.767 0 50 JFAA CN1CCC(N2CCC(CCN(C)S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)CC1 2325879701 DRUUKDMVWMJZGP-HYBUGGRVSA-N 453.693 2.840 0 50 JFAA Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ccc(N2CCOCC2)c2nonc12 2780394 VXOFMOHFGXNRLI-UHFFFAOYSA-N 475.225 2.827 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccs1 8425023 PUZXEXZDHZMFAH-RPXHZFJKSA-N 454.529 2.589 0 50 JFAA CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1 8828904 FOZQJTXROHTOHQ-UHFFFAOYSA-N 469.567 2.926 0 50 JFAA COC(=O)c1ccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)cc1 11913006 MKGVVCYPJIZJKY-CUNXSJBXSA-N 492.576 2.707 0 50 JFAA COc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1OC 13940075 CRDIZPXRJHHYDR-UHFFFAOYSA-N 481.593 2.989 0 50 JFAA O=C(OC[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](CO)OC(=O)c1ccccc1)c1ccccc1 17046057 IAFOPYWMWUXJTB-RJGXRXQPSA-N 464.470 2.648 0 50 JFAA CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(C)cc3)[C@@H](C)C2)sc(C(N)=O)c1C 20168015 KCPRRNCAIBBEPB-HNNXBMFYSA-N 458.584 2.790 0 50 JFAA CN(C)CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)C1=O 299782223 FQXAAWGETWZXBM-IBVKSMDESA-N 470.589 2.815 0 50 JFAA C[C@]1(CNC(=O)c2cn(-c3ccccc3)cn2)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329359 RUIJVPAZZAKFRC-NDEPHWFRSA-N 487.604 2.884 0 50 JFAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1 680378 RTOXSIJBKMPZTI-WLJFKGHSSA-N 464.543 2.901 0 50 JFAA Cc1c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 869432 KMLHZKATABWFFI-UHFFFAOYSA-N 493.383 2.652 0 50 JFAA COc1ccc(CCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OC 1423637 GZJBLRJPUHWYEZ-UHFFFAOYSA-N 459.506 2.613 0 50 JFAA biogenic O=C(CCC(=O)N1CCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)CC1)c1ccc(F)cc1 12242821 FXVVAMYLGDWUOE-HXUWFJFHSA-N 493.535 2.912 0 50 JFAA COc1ccc(NC(=O)CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1 13576590 DFFMJJUUCDGEKX-UHFFFAOYSA-N 482.547 2.626 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1c[nH]c3ccccc13)CC2 14997405 MJYDRFNWVJAFEJ-UHFFFAOYSA-N 486.528 2.718 0 50 JFAA COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O 16042629 OOSCHDGFKKEWPV-ZJSXRUAMSA-N 461.518 2.676 0 50 JFAA biogenic O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 19799438 UEVJMCRCOMMZKN-UHFFFAOYSA-N 453.524 2.559 0 50 JFAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCN1CCOCC1)Nc1ccc(F)cc1 19809436 GFWQZMKOVTUOIO-HXUWFJFHSA-N 474.533 2.628 0 50 JFAA COc1ccc(CN2C=C(C(=O)OCc3nc(-c4cccc(OC)c4)no3)C(C)=NS2(=O)=O)cc1 169755125 OBTLKWBFTWMODZ-UHFFFAOYSA-N 498.517 2.902 0 50 JFAA C[C@@H]1[C@@H](NC(=O)COC(=O)/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CCC[C@H]1C 252438223 FVQHZCLJEIVTDY-WGIDAIROSA-N 450.576 2.511 0 50 JFAA COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 253400509 DYHKAMUZHQSJCV-JEBQKTDQSA-N 473.614 2.955 0 50 JFAA biogenic COc1cc(C)c(CN2CCc3nnc([C@@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1C 257371959 AGIOBJHKVWPFGI-CVDCTZTESA-N 455.603 2.812 0 50 JFAA CCc1ccccc1CN1C[C@@H]2NC(=O)c3cccc(c3)OCCCn3cc(nn3)CO[C@H]2C1 952868454 OYLFHQHAMUYZQI-DQEYMECFSA-N 461.566 2.823 0 50 JFAA O=C(NCc1cn(C2CCNCC2)nn1)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 1875352998 TUCGXSZZHYULBX-GOSISDBHSA-N 475.553 2.600 0 50 JFAA COc1cc(CO[C@H]2CN(C(=O)C(=O)c3ccccc3)CC(=O)N(C(C)C)C2)cc(OC)c1 14749058 OINOWNCHCMFVSG-QFIPXVFZSA-N 454.523 2.551 0 50 JFAA COC(=O)c1cc(CNC(=O)COc2ccc(Cl)cc2C)cc(NC(=O)Cn2cccn2)c1 14878953 ZVXCRFUBUYBYJX-UHFFFAOYSA-N 470.913 2.965 0 50 JFAA COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757838 MWEKZVSLMVVXCT-IBGZPJMESA-N 455.854 2.643 0 50 JFAA C[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4cccc([C@@]5(C)NC(=O)NC5=O)c4)nc(O)c23)C1 1318181667 WYWNDCQGUYXQNW-YMXBGEKHSA-N 493.589 2.825 0 50 JFAA C[C@H](Sc1nc(CC(=O)Nc2ccc(N3CCOCC3)c3ccncc23)cs1)C(N)=O 1354282837 FLDDBCDVAGEVRP-ZDUSSCGKSA-N 457.581 2.675 0 50 JFAA COc1ccc(C(=O)[C@@H](NCCn2c(CO)nc3ccccc32)c2oc(C)cc(=O)c2O)cc1 1776111319 OMBHTWFMOPXHLZ-JOCHJYFZSA-N 463.490 2.718 0 50 JFAA C[C@H](C(=O)N[C@H]1CCC(C)(C)C[C@@H]1CNc1ncnc2c1ncn2C1CC1)N1CCOCC1 1875335157 UNXNLIFTYCIVQO-LMMKCTJWSA-N 455.607 2.605 0 50 JFAA CCOc1cc(C=O)cc(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1OC(F)F 1875389562 SVKMXXBILJDMGZ-QGZVFWFLSA-N 458.417 2.927 0 50 JFAA Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)CC(C)C)C[C@@H]1NC2=O 2356162088 WYWLZQLOLPWUHX-GOTSBHOMSA-N 479.577 2.828 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1 2853947 IUJVDSOMNGQFIC-UHFFFAOYSA-N 483.587 2.795 0 50 JFAA Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 2882360 UJAMEHZVSYUBDM-OAHLLOKOSA-N 482.362 2.581 0 50 JFAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2SC1 3202690 DYSKJEHQMVZZTP-XJKSGUPXSA-N 463.770 2.816 0 50 JFAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 8809443 ILOSQRUJUYDZMD-IMEWXKHHSA-N 480.517 2.863 0 50 JFAA CCOc1ccccc1N1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 20190175 AURVPFOLRFZAAE-UHFFFAOYSA-N 490.651 2.625 0 50 JFAA CC(C)CNC(=O)[C@H](C)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 245256133 OABYUSTWFQNYPD-ULQDDVLXSA-N 458.024 2.702 0 50 JFAA C[C@H](C(=O)NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)n1cnc2ccccc21 1875329398 UHFXOTJLLVGUEX-OFNKIYASSA-N 475.593 2.606 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C[C@H]2CCC(=O)N2)C(C)C)c2c(c1)ncn2Cc1ccc(F)cc1 11784182 DZOVFMHGZPPZJJ-LJQANCHMSA-N 495.555 2.938 0 50 JFAA CCOC(=O)N1CCN(c2nc(CN3CCCC[C@H]3C(=O)OC)nc3c(C)cccc23)CC1 12097114 AUMVYQVOADFNTL-IBGZPJMESA-N 455.559 2.744 0 50 JFAA O=C(Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O)Nc1cccc(Br)c1 12377137 JJKFDIRRFDZTGS-UHFFFAOYSA-N 451.280 2.949 0 50 JFAA CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccccc1OC(F)(F)F)C2 14538806 KDTHQICTZDTOKF-INIZCTEOSA-N 452.477 2.921 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)Cc3ccc(F)cc3)CC2=O)cs1 14541458 MDMXZEVDTQPJDU-JOCHJYFZSA-N 468.554 2.985 0 50 JFAA O=C(c1cnsn1)N1CCc2c(c(C(=O)N3CCCCC3)nn2CCCc2cccnc2)C1 14746585 KFQLQFGNMXWWJP-UHFFFAOYSA-N 465.583 2.587 0 50 JFAA Cc1cc(=O)c(C(=O)N2C[C@H](C)O[C@H](C)C2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 20119469 ZPCLRBMMTFVLAN-OYRHEFFESA-N 485.600 2.858 0 50 JFAA CSCC[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 245329235 YNASOJLSRJDWOC-TVFCKZIOSA-N 487.663 2.781 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2n[nH]c3c2CCCC3)(c2ccccc2Cl)C1=O 299759302 FVEBVZGBUHCCFH-DEOSSOPVSA-N 472.973 2.634 0 50 JFAA COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089772 HDFZZJSKFDFZNA-KRWDZBQOSA-N 471.510 2.549 0 50 JFAA NC(=O)c1c(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)sc2c1CCCCC2 916826962 QKFFHDXYAKPQCQ-UHFFFAOYSA-N 486.619 2.916 0 50 JFAA Cc1nonc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C2 1857739741 QNNVAJPPOIAAIS-VLQCVTHLSA-N 473.618 2.798 0 50 JFAA C[C@H](Cc1cn([C@H](Cc2ccc(Cl)cc2)C(=O)O)nn1)NC(=O)c1ccc(CN(C)C)o1 1875355588 NMXCLGQIVNGQDL-AUUYWEPGSA-N 459.934 2.816 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccc(Cl)cc3)C2)nn1 14957184 UTUKGOPTRQBMBV-KNQAVFIVSA-N 483.956 2.859 0 50 JFAA COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4C[C@@H](C)CCC4=O)cc2)CC3)cc1 214496576 NNYVHGAEKIMTND-INIZCTEOSA-N 473.533 2.946 0 50 JFAA CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@H]1N(C)C 239415177 TYQXKHPOXXXCTP-XCKRDKLRSA-N 790.001 2.747 0 50 JFAA O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 1875254156 GOBARHLRKAPJJY-RUZDIDTESA-N 496.589 2.583 0 50 JFAA Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCC[C@@H](C(=O)N3C[C@H]4CC[C@H]3C4)C2)c(C)c1 2325829998 XLYRYSFJBVICBN-HBMCJLEFSA-N 461.628 2.530 0 50 JFAA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Br)c1)[C@H]1C(=O)c3ccccc3C1=N2 852621 XOQZTAPCRBYCKW-JKSUJKDBSA-N 450.292 2.925 0 50 JFAA CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1 2875105 BYFGRYLYFBKQEZ-UHFFFAOYSA-N 488.653 2.580 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)c1scc3c1CCCC3)CC2 12037727 WSQKNRJXCVCABF-UHFFFAOYSA-N 487.647 2.685 0 50 JFAA COC(=O)c1cc(CNC(=O)c2cc(C)nn2C)cc(NS(=O)(=O)c2ccccc2Cl)c1 12151569 MFOVLJWVXSMPTO-UHFFFAOYSA-N 476.942 2.899 0 50 JFAA Cc1cc(C)n(CCC(=O)N2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)n1 14532102 BHZCWJYAYOEPMB-UHFFFAOYSA-N 463.586 2.652 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)cc1 14992659 JWWOHFPSBJISPL-WXVAWEFUSA-N 463.578 2.974 0 50 JFAA CCCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1 20414950 GTWZPGYMVJHUGG-UHFFFAOYSA-N 473.691 2.696 0 50 JFAA CC(C)(C)OC(=O)NOCC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 33369274 KHRQNEDYPNTPKW-FQEVSTJZSA-N 499.520 2.551 0 50 JFAA biogenic Cn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O 720448 HHBRTAUGKMIQRQ-UHFFFAOYSA-N 498.008 2.586 0 50 JFAA CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2CCc2ccccc2)cc1 1076726 SPFSLSCBXORXAL-UHFFFAOYSA-N 452.536 2.976 0 50 JFAA O=C(c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1)N1CCN(c2ccc(F)cc2)CC1 11859368 NMXUSEPDXKMKIC-UHFFFAOYSA-N 451.907 2.508 0 50 JFAA COc1ccc(C(=O)NCC(=O)NCC(=O)OCc2cccc(C(=O)c3ccccc3)c2)cc1 16392900 KWPAMRALRWDYNQ-UHFFFAOYSA-N 460.486 2.516 0 50 JFAA Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(NC[C@@H]3COc4ccccc4O3)c12 20777475 JFQQNSZKJKEOAL-QGZVFWFLSA-N 483.594 2.704 0 50 JFAA CCOC(=O)[C@H]1CCCN([C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)C1 244608573 FEXGHYZXOUGWNE-OALUTQOASA-N 474.627 2.976 0 50 JFAA O=C(N[C@H]1CCCCC12CCN(c1nnnn1-c1ccccc1)CC2)c1ccnc2[nH]ncc12 1875360849 MJMPXNKVNHSGQN-FQEVSTJZSA-N 457.542 2.893 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@@]4(Cc5cccc(Cl)c5)CCOC4)ccc3C2=O)C(=O)N1 2325898022 PWKQCCRZLUXWNY-CJFMBICVSA-N 496.951 2.624 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1212383 COJXEXFJZDUEMF-VLOXRPPESA-N 480.542 2.521 0 50 JFAA COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1 2992973 UJWSGMAEJIDPOX-UHFFFAOYSA-N 489.575 2.901 0 50 JFAA CCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1 6547210 IPETWNDIHDJZJC-QHCPKHFHSA-N 490.398 2.962 0 50 JFAA CCOc1ccccc1NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C 8598478 MBEWYANAOIVQGB-KRWDZBQOSA-N 461.540 2.862 0 50 JFAA O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 14541728 PGJHAYYDBBZLDN-KKXDTOCCSA-N 463.321 2.531 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccc(C)c4)C(=O)C3)CCC(=O)N2)cc1 14882693 ZDCOECIMIOUYCL-MHZLTWQESA-N 463.578 2.846 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(Cc1ccc(CC(C)C)cc1)CC2 20776004 YPUPDMNQSRQLHU-UHFFFAOYSA-N 479.581 2.735 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 263585182 GAPGMZFVKJTQGF-TUNNFDKTSA-N 471.598 2.550 0 50 JFAA biogenic COc1ccc2cc(CNC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)ccc2c1 838720521 DCWLQADKNCCISO-UGKGYDQZSA-N 474.966 2.942 0 50 JFAA Cc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2cnn(-c3ccccc3)c2n1 1746519 FUOQYQUOMMCIPL-UHFFFAOYSA-N 454.537 2.502 0 50 JFAA COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 9845903 UCPGIEUCZLTUFR-UHFFFAOYSA-N 462.524 2.530 0 50 JFAA CCn1nc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)c1C 12413637 XESCFYGUXQUSPN-UHFFFAOYSA-N 450.561 2.576 0 50 JFAA COc1cccc(OC[C@H](O)CNC(=O)CC[C@@]2(Cc3ccc(SC)cc3)CCC(=O)N2)c1 14962437 XZDBEWNKDKOKTF-CLOONOSVSA-N 472.607 2.945 0 50 JFAA COc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 19608273 BNQRQPRQROQPJF-UHFFFAOYSA-N 460.527 2.696 0 50 JFAA Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(NC[C@H]3COc4ccccc4O3)c12 20777480 JFQQNSZKJKEOAL-KRWDZBQOSA-N 483.594 2.704 0 50 JFAA COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)NC(=O)N1CCN(c2ccc(F)cc2)CC1 886024588 KIMXQUNDIHCJCZ-HNNXBMFYSA-N 457.506 2.652 0 50 JFAA O=C(N[C@@H]1CCCCC12CCN(c1nnnn1-c1ccccc1)CC2)c1ccnc2[nH]ncc12 1875360851 MJMPXNKVNHSGQN-HXUWFJFHSA-N 457.542 2.893 0 50 JFAA CN(c1ccc(C(=O)N2CCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc1)S(C)(=O)=O 2356161656 DHNYJGSDRHEBTL-QHCPKHFHSA-N 486.638 2.546 0 50 JFAA NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 3998463 ZWAMJWHXFYYWOH-UHFFFAOYSA-N 455.521 2.822 0 50 JFAA COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2nccs2)c1 4196029 BZKHYBZITRZJFN-KRWDZBQOSA-N 459.549 2.915 0 50 JFAA COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 6904458 IOARUHZUCFWVJT-UHFFFAOYSA-N 469.401 2.835 0 50 JFAA COc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12204504 PNLXDXLEGHIFOV-RLWLMLJZSA-N 464.566 2.929 0 50 JFAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)C(=O)c1ccccc1)CC2 14889354 SITFDIIUDGJMAG-UHFFFAOYSA-N 488.540 2.914 0 50 JFAA 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)Nc1ccccc1 239121111 JHUCDCNAHWRACC-LTZOZSNBSA-N 470.525 2.833 0 50 JFAA Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1F 263615320 BTSOUGJRFDKETD-NRFANRHFSA-N 467.476 2.734 0 50 JFAA CCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(C)cc3)c(CO)c2c1=O 263619077 WTOQHXWOTOINQZ-UHFFFAOYSA-N 460.490 2.779 0 50 JFAA CC(C)[C@@H](C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1)n1nnc(-c2ccccc2)n1 920584244 LUNLHZPYZHSFCM-SFHVURJKSA-N 463.477 2.931 0 50 JFAA O=C(COc1ccccc1CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)NC[C@@H]1CCCO1 1875253327 CMELVIWHTYNNNJ-QFIPXVFZSA-N 480.565 2.709 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2nc(-c3ccncc3)no2)c2c(O)nc3ccccn3c2=O)cc1 2049512010 KFHFKTFWYYXBJK-LJQANCHMSA-N 498.499 2.692 0 50 JFAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 1050674 RNROMQZLEOVDSM-UHFFFAOYSA-N 455.330 2.949 0 50 JFAA COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 1185039 WTHWLBFJEPVWIR-KRWDZBQOSA-N 490.379 2.949 0 50 JFAA aggregator Cc1ccc(S(=O)(=O)N(CC(N)=O)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 2845708 QCQZALKFPZJVSU-SFHVURJKSA-N 451.548 2.640 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 12151195 XXXBKMCBNYHZNU-YIXXDRMTSA-N 478.593 2.778 0 50 JFAA COc1ccccc1C(=O)N1CCN(C(=O)CC[C@]2(Cc3ccc(F)cc3)CCC(=O)N2)CC1 14881049 IVTQGGIALBMYJB-SANMLTNESA-N 467.541 2.790 0 50 JFAA O=C(c1ccc(-n2cccn2)cc1)N1CCN(CCOc2cccc(CN3CCOCC3)c2)CC1 20452901 FQWMSTVAGKHXNU-UHFFFAOYSA-N 475.593 2.541 0 50 JFAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)cc1Br 229893721 RDDHTEULAZCMBX-AITUJVMLSA-N 453.292 2.813 0 50 JFAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)CC1 245254574 AKKHDPUATIDSNS-AFARHQOCSA-N 462.594 2.688 0 50 JFAA O=C(Cc1ccsc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 263619550 ZETBQXFIXROWRJ-LJQANCHMSA-N 471.970 2.792 0 50 JFAA CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1 1776111571 CHTGVFNTGKUETK-IBGZPJMESA-N 483.590 2.764 0 50 JFAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)CCc2cc(Cl)no2)CCCN1 1875241572 BPDOIVJMJLVDLB-GOSISDBHSA-N 460.962 2.679 0 50 JFAA Cc1c(Br)cnn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@H](C)C3 2778660 GGJOFQZSFLCXHS-VIFPVBQESA-N 450.362 2.929 0 50 JFAA CCOC(=O)[C@H]1CCCN(Cc2nc(N3CCN(C(=O)OCC)CC3)c3cccc(C)c3n2)C1 11975399 FSSLRDLQFCAQNF-IBGZPJMESA-N 469.586 2.992 0 50 JFAA Cc1nc(C)n(CC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)n1 12037516 FZRPGJWABCEZON-DEOSSOPVSA-N 460.582 2.912 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@@H]1CC13CCCC3)CC2 12510735 LGOHQTOEJVTCAC-SFHVURJKSA-N 451.523 2.574 0 50 JFAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1ccc3c(c1)OCCO3)CC2 14748830 ZSXHHNOUIJGHSZ-UHFFFAOYSA-N 453.417 2.982 0 50 JFAA COc1ccc(C(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 19789649 RWSWAUXBOJIJLP-UHFFFAOYSA-N 457.530 2.945 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20212190 YWSSDMSHOZGSJA-UHFFFAOYSA-N 490.579 2.938 0 50 JFAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(N3CCOCC3)CCCCCC1)C2 23353637 KWGZFUGLALINHX-QFIPXVFZSA-N 487.689 2.638 0 50 JFAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(N3CCOCC3)cc2)CCCN1 1875240295 PWCLIZKAGBKYKN-HSZRJFAPSA-N 492.620 2.556 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(OCC)cc1 669431 XGYSWHPTMUYSSD-JBCNATCCSA-N 489.553 2.519 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1C 9974519 NEKIALYXWUTVKP-LJQANCHMSA-N 476.595 2.780 0 50 JFAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NC[C@H]3CCCO3)c2=O)cc1 11783767 GGQFRWZUDVDPEI-JOCHJYFZSA-N 474.561 2.633 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1cc(F)ccc1F)C2 12036765 DDWQYSNDRPPFNI-UHFFFAOYSA-N 486.562 2.971 0 50 JFAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CCO)cnc21 14532969 TULFPCKLVFNQQJ-INIZCTEOSA-N 454.527 2.833 0 50 JFAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)c2cncs2)CC3)cc1 14749519 GUZBEHZWKJAZRY-UHFFFAOYSA-N 488.573 2.920 0 50 JFAA O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 19798844 GAJBONLWYDQPRR-UHFFFAOYSA-N 461.543 2.994 0 50 JFAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCc4ccccc4C3)CC2)cc1 245257467 ZXQSVGNPUNLUPQ-AQYVVDRMSA-N 483.634 2.781 0 50 JFAA NCc1cn(-c2cccc(CNC(=O)N3CCC[C@@H](c4n[nH]c(C5CCCCC5)n4)C3)c2)nn1 1875351291 QNODXNZSFDBOAQ-LJQANCHMSA-N 463.590 2.981 0 50 JFAA CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ncnc(=NCc4ccn(-c5c(F)cccc5F)n4)[nH]3)C[C@@H]2C1 1875351333 SECOPXZVXGVZHT-IYBDPMFKSA-N 498.538 2.673 0 50 JFAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 882489 UGUYVHNTKSYFPI-KRWDZBQOSA-N 453.358 2.940 0 50 JFAA CC[C@@]1(C2CCN(C(=O)COc3ccccc3OC)CC2)NC(=O)N(Cc2ccccn2)C1=O 11913064 HCUPTTSUQPEKKI-VWLOTQADSA-N 466.538 2.608 0 50 JFAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12124142 SVVCYKDSXMABFL-XUZZJYLKSA-N 470.541 2.920 0 50 JFAA CCc1c2c(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]c2cc(=O)n1CCCN1CCOCC1 12866980 JHESKYYOWZPHPU-UHFFFAOYSA-N 450.461 2.784 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3cccs3)CC2)C1=O 14994516 UYNWKEFYERDLPC-DEOSSOPVSA-N 473.570 2.848 0 50 JFAA Cc1c(C(=O)NCCc2ccccc2F)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 14994977 LJBWGWLQKNVABG-CQSZACIVSA-N 462.572 2.958 0 50 JFAA CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1 16383643 ZDPGJFHEPWIPCH-UHFFFAOYSA-N 492.583 2.594 0 50 JFAA COc1ccc(I)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1 225542863 BDJOEGHDAORXSQ-UHFFFAOYSA-N 452.358 2.887 0 50 JFAA COc1cc2nc(CSCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)nc(O)c2cc1OC 229702326 LCVVTZARYONMQS-QAPCUYQASA-N 460.600 2.967 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCc1ccccc1 245309032 ABASSXYAPCMPJL-BVSLBCMMSA-N 471.623 2.635 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2 299755048 CBUYTNKBKBTUTA-IBGZPJMESA-N 457.546 2.553 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@H]1NC(=O)N(c2ccc(OC)cc2)C1=O 409413684 KCPPXCABDVTJRM-PMOQBDJRSA-N 486.613 2.640 0 50 JFAA Cc1ccc(C(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCOCC1 797271 ACWLBZFBLPQUOZ-UHFFFAOYSA-N 486.331 2.873 0 50 JFAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]21 239338704 KZOLWLNXXNOVAL-HNTSVLKXSA-N 614.607 2.978 0 50 JFAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@H]54)[C@H]23)c(OC)c1 245256572 RNAGIWXKFVEFRF-CHSDJRESSA-N 476.485 2.804 0 50 JFAA CC(=O)O[C@H]1C[C@@H]2[C@H]3CC[C@](O)(C(C)=O)[C@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@]12O 257348202 CCRRWNAJAQSPHF-OWWNSLACSA-N 450.572 2.937 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCCC[C@@H]3c3nccs3)CC(=O)N(CCN(C)C)C2=O)c1 299779641 QEJZJCYQDZOPRJ-CJFMBICVSA-N 484.622 2.854 0 50 JFAA COc1ccc(-c2n[nH]c(CNC(=O)c3ccc4c(=O)n(-c5ccccc5F)c(O)nc4c3)n2)cc1 1875255254 UMULFWAACAFOIF-UHFFFAOYSA-N 486.463 2.954 0 50 JFAA C[C@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@@H](Cn3cccn3)C2)s1 1875325088 QRRCODKADXZJGH-QRQLOZEOSA-N 486.619 2.837 0 50 JFAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c(OC)c1 11788334 CDTYFAZDXMYXHJ-SFHVURJKSA-N 465.554 2.610 0 50 JFAA CCC[C@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12163944 YOWKIEXUKBUBQP-KDYSTLNUSA-N 498.624 2.771 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12191573 SEOQHHBAKJDQMB-FQRUVTKNSA-N 498.530 2.767 0 50 JFAA Cc1ccccc1[C@@]1(CC(=O)N2CCC(N3CCOCC3)CC2)CC(=O)N(C2CCCC2)C1=O 15002424 YGTAMJHWQPKBAM-HHHXNRCGSA-N 467.610 2.648 0 50 JFAA COC(=O)C[C@H](NC1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2)CC1)C(=O)OC 20389105 TVUGJKWUUNDNEF-QFIPXVFZSA-N 469.538 2.611 0 50 JFAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38530941 ODBIQHFXZBJCEQ-UHFFFAOYSA-N 455.506 2.997 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(C)[C@H](c3ccccc3)C2)(c2ccccc2OC)C1=O 39364696 CNKQTQPWBSWLCF-NEKDWFFYSA-N 493.604 2.634 0 50 JFAA CC(C)CCN1C(=O)CCCN(C(=O)c2cccnc2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875240379 BTBPDVVANXOAKI-OAQYLSRUSA-N 494.640 2.603 0 50 JFAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2csc(-c3ncccn3)n2)CCCN1 1875240432 SARXHRHRSLHOSP-IBGZPJMESA-N 492.605 2.633 0 50 JFAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cc(S(N)(=O)=O)ccc3O)C2)c2ccccc12 1875361894 GXDOEIGHUBYUHP-OAHLLOKOSA-N 483.546 2.692 0 50 JFAA COc1ccc(CCN[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1OC 1806009 NYZPQOYZNIRKCK-MRXNPFEDSA-N 480.302 2.773 0 50 JFAA CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](O)c1ccccc1 2196979 DBGIGFIRTRSLCX-YADHBBJMSA-N 451.500 2.842 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11910174 ZRPHMECSDKNLSG-AJTFRIOCSA-N 496.608 2.935 0 50 JFAA O=C(Cn1c(=O)oc2ccccc21)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 14531190 VNVNWYNACFUTLE-NRFANRHFSA-N 478.549 2.578 0 50 JFAA COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3C)cc1 14538055 DGHSVAFCBAFDHL-UHFFFAOYSA-N 450.539 2.730 0 50 JFAA CCOc1cc(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)ccc1O 14882549 SUOBACSMHNRUCW-QHCPKHFHSA-N 464.570 2.963 0 50 JFAA Cc1c(CNC(=O)c2cn(C[C@@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)cnn1C 14971872 LZPXKCYZZMGXLO-NRFANRHFSA-N 483.613 2.842 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C/C(C)=C/c1ccccc1)CC2 14998735 YLJVKKBPQKGKLY-JVIWHDFBSA-N 493.604 2.986 0 50 JFAA COc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21 15943349 QCESTWNGLRBWTO-UHFFFAOYSA-N 473.551 2.624 0 50 JFAA O[C@H](COc1ccccc1Cl)CN1CCN(C[C@H](O)COc2ccccc2Cl)CC1 20150296 WFOUUWQZTHAZJG-ROUUACIJSA-N 455.382 2.791 0 50 JFAA CCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 23338184 CNKXILSMVRRUDV-XMMPIXPASA-N 488.510 2.852 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)[C@@H](C)Oc1ccccc1)CC2 299760605 ILJBAAFEFAKKMM-GOSISDBHSA-N 493.535 2.778 0 50 JFAA Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CCN(c3ccc(F)c(F)c3)C2=O)n1 920564761 HOHPSRPSGHDUNK-AWEZNQCLSA-N 454.437 2.880 0 50 JFAA COCC1(C(=O)N2CC[C@]34C(=O)N(CC(=O)NCCCOc5cccc(c5)[C@H]23)c2ccccc24)CC1 952865336 WHAUMIGRICKISI-RBJSKKJNSA-N 489.572 2.570 0 50 JFAA Cn1ccnc1[C@H](NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1)c1cccc(F)c1 1875350144 CDQRHVPGNYMDOW-HXUWFJFHSA-N 469.480 2.887 0 50 JFAA C=CC(=O)N1CCC(C(=O)NC2CCN(C(=O)Nc3ccc(Br)cc3)CC2)CC1 2325889005 NAPVGQFLGGPAPO-UHFFFAOYSA-N 463.376 2.986 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1 1066088 SPVMDOBDPWIZGJ-AFHVAHMMSA-N 480.542 2.521 0 50 JFAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1 2981765 OANLJNNVJXYEIA-UHFFFAOYSA-N 453.520 2.937 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)CCC1CCCC1)CC2 12278661 SRQAOFMDAHIPLY-UHFFFAOYSA-N 495.576 2.871 0 50 JFAA O=C(Nc1cccc(Cl)c1Cl)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 14747838 CAKGHDXXSSDSHI-VUCTXSBTSA-N 463.321 2.531 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)CC1CCCCC1)CC2 14887286 HNZVPPXPHRJOGE-UHFFFAOYSA-N 453.539 2.964 0 50 JFAA COC(=O)c1cccc(NC(=O)N2CCN(C(=S)Nc3cccc(C(=O)OC)c3)CC2)c1 16319381 YELDTKDXXRSGDG-UHFFFAOYSA-N 456.524 2.806 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 100043977 SDUZAMQYHZMBKQ-NRFANRHFSA-N 451.523 2.654 0 50 JFAA CN(C)c1ccc([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]54)[C@H]23)cc1 240444212 FWPPYSXVNCBZKQ-UGHJDIRISA-N 513.641 2.841 0 50 JFAA CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)OCC)cc32)c(F)c1 1875309293 FMPORWARMTZZIY-UHFFFAOYSA-N 486.543 2.742 0 50 JFAA O=C(C[S@@](=O)CCC(F)(F)F)NC[C@@H](NC(=O)[C@@H]1[C@@H]2CCC(F)(F)[C@@H]21)c1ccccc1 2325876276 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12185321 HSVVYTDGEJWOME-UHFFFAOYSA-N 468.579 2.742 0 50 JFAA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)CCCc1cccs1)CC2 12281189 DULGWUJZRZIZCE-UTKZUKDTSA-N 459.616 2.597 0 50 JFAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2C 12410732 OBSYVUMIJIHIIK-UHFFFAOYSA-N 474.876 2.581 0 50 JFAA CCC[C@]1(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15072500 KXQVGJSVNAVMQL-YIXXDRMTSA-N 476.577 2.957 0 50 JFAA COCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(C)n1CCc1ccccc1Cl 20232744 QUQMYVFAOTWUSE-UHFFFAOYSA-N 461.990 2.651 0 50 JFAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(N)=O)[C@H](C)O 239164781 MXAKCRVLKDKVLY-JTMVAAEOSA-N 584.714 2.583 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N1CCC(c2ccncc2)CC1 299762824 YRYCONVWMDAJDQ-HHHXNRCGSA-N 471.561 2.771 0 50 JFAA Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(C)c1CCC(=O)Nc1cccc(-c2cn(C)nn2)c1 2332239419 RQJRABVGOHKBGU-UHFFFAOYSA-N 479.566 2.503 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 631590 VLRJIWVZYAZJKR-PZHBDVNGSA-N 464.543 2.816 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)CC1 889628 FYFLIOWEXXUQGZ-UHFFFAOYSA-N 459.568 2.799 0 50 JFAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)C2)cn1 2808091 VLGBEMYPZPTKOW-MRXNPFEDSA-N 496.515 2.723 0 50 JFAA O=C(Cc1c(F)cccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12155331 XXSGHDUMSLBHPY-BCHFMIIMSA-N 498.530 2.767 0 50 JFAA COC(=O)c1cc(CNC(=O)c2ccco2)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 12246669 GXLZTBAHAOHABQ-UHFFFAOYSA-N 472.475 2.568 0 50 JFAA COc1cc(CNCc2ccc(C)c(F)c2F)ccc1OC[C@H](O)CN1CCC(O)CC1 12764279 KFEQBNOQJRJXBJ-HXUWFJFHSA-N 450.526 2.768 0 50 JFAA CCN(CC)C(=O)CO[C@H]1CN(Cc2cccc(O)c2)CC(=O)N(CCc2ccccc2)C1 14531720 CIHHFQFZUIWOEQ-DEOSSOPVSA-N 453.583 2.533 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 14744367 BHNGUZBFJLEQLW-HXUWFJFHSA-N 464.614 2.783 0 50 JFAA COCc1ccc(C(=O)N2CC(=O)N(Cc3ccccn3)C[C@H](OCc3cccc(OC)c3)C2)o1 14745185 ZMHXEVGREFUNCC-QHCPKHFHSA-N 479.533 2.900 0 50 JFAA CN1C(=O)C[C@](CC(=O)N2CCN(c3nc4ccccc4s3)CC2)(c2cccc(F)c2)C1=O 14881623 UOJMWQZJULFRBO-DEOSSOPVSA-N 466.538 2.801 0 50 JFAA COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(OC)c(C)c1OC)CC2 14888354 RRXGLOVCPLTDBH-LJQANCHMSA-N 459.591 2.512 0 50 JFAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 239235637 WKAQMCNXOCFNKJ-PEVRESCISA-N 452.510 2.651 0 50 JFAA CC(C)CCN1C(=O)CCCN(C(=O)c2ccccn2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857740447 OIDDLZNGXBROBD-HXUWFJFHSA-N 494.640 2.603 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3ccncc3)cc(c1)-n1ccnc1-2 1875239949 AUQXAGZPBBDPGG-UHFFFAOYSA-N 469.501 2.882 0 50 JFAA Cc1ccccc1OCC(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875240032 FPEDECKVKJBKDX-JOCHJYFZSA-N 451.567 2.793 0 50 JFAA CC[C@@](C)(O)Cc1cn(Cc2cccc(C(=O)NC[C@H](C(=O)O)c3ccc(F)cc3)c2)nn1 1875353974 MVBOWOXFQCNWCU-XUZZJYLKSA-N 454.502 2.767 0 50 JFAA Nc1cc(F)c(C(=O)N2CC(NC(=O)c3cc(F)n[nH]3)(c3ccc(Br)cc3)C2)c(F)c1 2325850980 MHHQXRLKCFVABR-UHFFFAOYSA-N 494.271 2.953 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1 622325 IKZNTQDWTRJNSM-LJQANCHMSA-N 452.463 2.909 0 50 JFAA COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1 631127 ZQXMHIGTNCXFHX-UHFFFAOYSA-N 469.519 2.687 0 50 JFAA COc1cccc(C(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1OC 1203024 HKOAHZRTFYZRCH-UHFFFAOYSA-N 463.328 2.830 0 50 JFAA Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2ncnc(NC[C@@H]3CCCO3)c12 11788345 FSVRGMYUBQLHHH-HNNXBMFYSA-N 455.540 2.782 0 50 JFAA Cc1ccn(CCC(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)n1 12212294 VHXOEZBNYGAQKL-KRWDZBQOSA-N 458.563 2.931 0 50 JFAA COc1ccc(OCC(=O)N2CC(=O)N(Cc3cccnc3)C[C@H](OCc3ccccc3)C2)cc1 14530364 KXLKEHBJXLJKNB-VWLOTQADSA-N 475.545 2.925 0 50 JFAA O=C(c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1)c1cccnc1 100180485 KIOINNZZQKPVBB-QHCPKHFHSA-N 458.493 2.906 0 50 JFAA CN(CCC(=O)NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1)[C@H]1CCS(=O)(=O)C1 244794586 QPLUYVJIXHVKRS-ZWKOTPCHSA-N 469.028 2.997 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)C2=O)cc1OC 409413846 FKESLNCFQIAMJE-HBMCJLEFSA-N 486.613 2.627 0 50 JFAA CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ncnc4[nH]cnc34)C(=O)[C@@]12C 825291945 APBJIQRXQXWXRT-QHCPKHFHSA-N 458.434 2.657 0 50 JFAA biogenic Cc1nc2ccccc2n1CC(=O)NC[C@@]1(C)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329451 WTSYKFYFHPTMJS-NDEPHWFRSA-N 489.620 2.743 0 50 JFAA CO[C@H](C(=O)N1CCO[C@H](Cn2cc(C[C@@H](O)Cc3ccccc3)nn2)C1)c1ccc(Cl)cc1 1875334072 XDWULEUUYHJZRP-HJOGWXRNSA-N 484.984 2.693 0 50 JFAA COc1ccc([C@H]2[C@@H](C(=O)NCCc3nccc(=O)n3C)CCC(=O)N2c2ccc(OC)cc2)cc1 1875343948 ZFHVCYZWRPDLGN-NVQXNPDNSA-N 490.560 2.641 0 50 JFAA COc1ccccc1[C@@H](CNC(=O)[C@H]1CCc2nnnn2C1)NC(=O)CCc1ccc(Cl)s1 1875362928 ZBANKMKINGNZNI-WMLDXEAASA-N 489.001 2.566 0 50 JFAA O=C1C[C@H]2CCCCN2CCCN(C(=O)CCCc2nc(-c3ccncc3)no2)CCCCN1 2100534219 YJVKVVLVZMSSGF-OAQYLSRUSA-N 468.602 2.828 0 50 JFAA CC(C)(C)n1cc([C@@H]2N(C(=O)[C@](C)(O)CN3Cc4ccccc4C3=O)CC23CCOCC3)cn1 2325756207 LMXQUOAKMMCWID-SQJMNOBHSA-N 466.582 2.725 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CCc1ccc(OC)cc1)CC2 11790673 QOCIPHVTUHQFAM-UHFFFAOYSA-N 491.544 2.635 0 50 JFAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)c2ccccc21 13774824 YGXBBJZQOBWRSM-LCPUNJGISA-N 493.610 2.987 0 50 JFAA C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc4ccccc4c3)CCN2C1=O 14742632 COFIYSBAMWQJEV-QFWMQHCXSA-N 457.530 2.597 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15072497 KXQVGJSVNAVMQL-KCWPFWIISA-N 476.577 2.957 0 50 JFAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1=O 20782426 PZHQFYCVCICSBU-UHFFFAOYSA-N 488.588 2.613 0 50 JFAA O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1 114042697 YHGSTSNEOJUIRN-UHFFFAOYSA-N 478.534 2.550 0 50 JFAA in-man COCC(=O)Nc1cc(C(=O)N2CCC[C@H](CO)C2)c2c(c1)ncn2CCc1ccccc1 299758476 LMNUQDRWJUOGRT-IBGZPJMESA-N 450.539 2.708 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(OCC)cc1 669427 XGYSWHPTMUYSSD-MRJHHRETSA-N 489.553 2.519 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)CC(C)C)C2)(c2ccccc2)C1=O 11783855 ZVFANSXLQDAWBY-RXFWQSSRSA-N 456.583 2.964 0 50 JFAA COc1cc(OC)c(OC)cc1CN1CCc2nnc([C@H](C)NC(=O)c3ccoc3C)n2CC1 11838988 NVCIPJRBWMAVPO-HNNXBMFYSA-N 469.542 2.755 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc(C)n(C)n3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11979164 LBYNKWVDJWMLQP-XMMPIXPASA-N 478.597 2.706 0 50 JFAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)C1=C(C)OCCO1)CC2 12131648 LXZTURKJPRJGKT-GGAORHGYSA-N 463.534 2.720 0 50 JFAA COc1cccc(CN(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCN(C)C)C2=O)c1 12133206 MYYRSFDLWMFFNB-VWLOTQADSA-N 471.985 2.956 0 50 JFAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1ccccc1 239121110 JHUCDCNAHWRACC-FQBMDWTRSA-N 470.525 2.833 0 50 JFAA COc1ccc(CCC(=O)N[C@H]2CC[C@@H](n3cc(C(=O)NCC(C)C)nn3)CC2)cc1OC 248223439 INSAUVXQPWVCNS-KDURUIRLSA-N 457.575 2.914 0 50 JFAA COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471308 PIAQLMWRGQGQGJ-QGZVFWFLSA-N 497.500 2.986 0 50 JFAA CCC[C@]1(C2CCN(C3CCN(C(=O)OCC)CC3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 299784352 NTYGTPLIKSPYBF-HFZDXXHNSA-N 491.677 2.894 0 50 JFAA COc1cc2ccc1O[C@@H]1CN[C@@H](C1)C(=O)NCCCCN(CCC(C)C)CCCNC(=O)CC2 1704321551 UAJNJZSHBPBXBE-GOTSBHOMSA-N 488.673 2.502 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(c5ccc(Cl)cc5)CCOCC4)ccc3C2=O)C(=O)N1 2325898112 SSSWGPLROVYQAH-FQEVSTJZSA-N 496.951 2.928 0 50 JFAA CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9601190 OREBLNNDQYPYFD-UHFFFAOYSA-N 478.622 2.977 0 50 JFAA Cc1nc(N2CCC(C(=O)NC[C@@H]3OCCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12 12245969 MROORVZKKGIJAL-DEOSSOPVSA-N 494.617 2.988 0 50 JFAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c2=O)cc1 13297897 LSZVJAXAAOAHCS-OYRHEFFESA-N 488.588 2.974 0 50 JFAA COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)C(=O)[C@@H]1C2 886025732 YMFJAERTIFWVSC-NYVOZVTQSA-N 498.624 2.554 0 50 JFAA Cc1nc2sccn2c1C(=O)N1CCc2ncn3c2[C@H]1c1cccc(c1)OCCCNC(=O)C3 1775984278 MLUTVEDSFUAJDL-OAQYLSRUSA-N 476.562 2.587 0 50 JFAA COCC[C@H](C)C(=O)NS(=O)(=O)c1cc(C(=O)N2CC[C@@H](Cc3nccs3)C2)c(Cl)o1 1875342426 QUBARDUUOAOVKV-STQMWFEESA-N 490.003 2.572 0 50 JFAA Cc1nc(-n2nc(-c3ccc4ccccc4n3)nc2CCn2c(=O)n(C)c3ccccc32)n(C)n1 1875348674 YQNWLDLCJQPXTH-UHFFFAOYSA-N 465.521 2.816 0 50 JFAA Cc1c[nH]c2ncc(C(=O)N3CC4(CC4)C[C@@H]3CNC(=O)c3cccc4c3NC(=O)CO4)cc12 1875361534 UVJIEFALANLSID-MRXNPFEDSA-N 459.506 2.627 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 653480 FAYGXGQBBXMQOU-LJJBLSSYSA-N 494.569 2.824 0 50 JFAA CC[C@@H](C)C(=O)C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12154935 GLTRHNXPNZJMTF-VOIUYBSRSA-N 468.579 2.944 0 50 JFAA O=C(c1cccc(OCn2cc(Cl)cn2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 20606116 XORRHXLWCSREKC-UHFFFAOYSA-N 460.943 2.720 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 245226372 UKUSYJSWBBJTPI-OZAHESQGSA-N 479.920 2.948 0 50 JFAA C[C@H](NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1cccc(N2CCCC2=O)c1 920960284 QGUUVKBWTKDUKM-LBPRGKRZSA-N 466.357 2.714 0 50 JFAA O=C(NCc1cccc(Cl)c1)C12CCC(n3cc(C[C@]4(C(=O)O)CCOC4)nn3)(CC1)C2 1875323104 XDGYNGPOLHGUPP-OOMBGRCJSA-N 458.946 2.941 0 50 JFAA O=C(Nc1ccc2c(c1)oc(=O)n2CC1CC1)C(=O)Nc1ccc2c(c1)oc(=O)n2CC1CC1 2325816917 QEINBXCZNPTARE-UHFFFAOYSA-N 462.462 2.900 0 50 JFAA Cc1c(CNC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)oc2ccccc12 2325886769 IOMPZTMQFIOOKZ-LJQANCHMSA-N 460.490 2.502 0 50 JFAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(C)nc4C)c(=O)n32)cc1 650878 DFADDMOZLRGLHM-XPCGLTFESA-N 499.596 2.924 0 50 JFAA COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)NC[C@@H]1CCCO1 1113490 DSDSXWFPQNJXSY-INIZCTEOSA-N 453.524 2.719 0 50 JFAA CS(=O)(=O)N1CCC[C@H](c2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3)c2)C1 2802632 MKXUHRLZTABIJA-AWEZNQCLSA-N 452.993 2.593 0 50 JFAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CO)cnc2n1CCc1ccccc1 14744915 CSOYBQVQZHDPCK-JXFKEZNVSA-N 466.538 2.976 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCc1ccccc1 56895985 DEWWZDHBLPFWGY-UHFFFAOYSA-N 478.984 2.642 0 50 JFAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)C[C@H]1COc2ccccc2O1 248089879 FIWCJILRYLOFEE-HKUYNNGSSA-N 459.568 2.570 0 50 JFAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1ccc(N2CCOCC2)cc1 299765484 NQYKRHNOAUXZQH-DEOSSOPVSA-N 450.583 2.862 0 50 JFAA CCC[C@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CCc2ccccn2)C1=O 299771849 WFQUXDGZGLEEGN-AREMUKBSSA-N 462.550 2.836 0 50 JFAA CCOc1ccc(CC(=O)NCCNC(=O)c2nc(CCn3ccc4ccccc43)no2)cc1 888090659 MVGNYWSAAWSFDN-UHFFFAOYSA-N 461.522 2.754 0 50 JFAA O=C(NC[C@@H]1[C@H]2CCC[C@H]1N(c1nc(O)c3ccccc3n1)C2)[C@H]1CC(c2cccnc2)=NO1 1875359425 CSMHTCBTHCYNJD-PZKPASOESA-N 458.522 2.645 0 50 JFAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2 1129685 HQZFEAHZYTVXRL-AWEZNQCLSA-N 467.547 2.770 0 50 JFAA CCOc1ccccc1-n1c(=O)c2cc3c(=O)n(-c4ccccc4OCC)c(=O)c3cc2c1=O 1208241 XPTHIBZTHXQOHI-UHFFFAOYSA-N 456.454 2.688 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8425319 ZXVCONOZCQBYNP-PRWBYUBPSA-N 482.945 2.987 0 50 JFAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)c1ccnn1C)C2 12246685 AKALTKAFHULFKO-UHFFFAOYSA-N 488.591 2.884 0 50 JFAA O=C1CC[C@@](CCC(=O)N2CCN(c3ncnc4ccccc34)CC2)(Cc2ccc3c(c2)OCO3)N1 14995623 IHCUVQIYOWXFMW-HHHXNRCGSA-N 487.560 2.679 0 50 JFAA CCOC(=O)[C@@H]1[C@@H](c2ccc(C(=O)OC)cc2)c2sc(=O)[nH]c2S[C@H]1C(=O)OCC 109794733 WULIHEMIPMNPHO-UMVBOHGHSA-N 451.522 2.572 0 50 JFAA O=C1N=C(O)N(CCc2ccccc2)C(=O)[C@]12Cc1c(nc3ccccn3c1=O)N1CCCCC[C@H]12 229977122 CLZFNFFFJBOKQT-DCFHFQCYSA-N 485.544 2.512 0 50 JFAA CN(C)Cc1cccc(C(=O)N2CCc3ncn4c3[C@@H]2c2cccc(c2)OCCCNC(=O)C4)c1 1857699035 FNBUYQARKXAFQJ-VWLOTQADSA-N 473.577 2.631 0 50 JFAA COCCN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(Br)c2Cl)C1 1875354122 AHVBDRPDNIAEMX-LBPRGKRZSA-N 453.786 2.608 0 50 JFAA CO[C@H](C(=O)N1CC(N(C)C(=O)c2cnn(-c3ccc(Cl)c(Cl)c3)c2)C1)[C@@H]1CCOC1 2325828548 KGODBUZDTYHNCZ-YJYMSZOUSA-N 467.353 2.513 0 50 JFAA Cc1c(NC(=O)NCCc2ccc(CN3CCCC3=O)cc2)ccc(F)c1N1C(=O)CNC1=O 2325873873 XCSAKRXXGGNLLR-UHFFFAOYSA-N 467.501 2.677 0 50 JFAA O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)cc(C(=O)NCc2cccnc2)c1 652069 QBBQMKCZFAAMGS-UHFFFAOYSA-N 480.528 2.662 0 50 JFAA in-vitro COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCC[C@H]2O)c2ccc(C)cc2)cc1OC 839915 PCBUSBAIAOAHIF-WOJBJXKFSA-N 462.568 2.627 0 50 JFAA O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 2507753 SNGYIQCBXDLABC-YPOUMIDOSA-N 463.353 2.523 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CCCO3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12154256 MPJJLULZSOFLCS-XZOQPEGZSA-N 454.571 2.530 0 50 JFAA O=C(c1ccc(I)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13838683 FBROXGXTYVPMJS-UHFFFAOYSA-N 450.276 2.978 0 50 JFAA CCc1nc(C)c(CNc2cc(C(=O)N3CCCN(C)CC3)cc(S(=O)(=O)NC(C)(C)C)c2)[nH]1 14534475 GZWLUZAFYLIIMN-UHFFFAOYSA-N 490.674 2.747 0 50 JFAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(C(=O)Cc3sc(C)nc3C)CC2=O)cs1 14542577 GCCWRFMKXCVVKX-FQEVSTJZSA-N 485.635 2.919 0 50 JFAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(Cc3cccn3-c3ncccn3)CC2=O)cs1 14748201 XBCHUGDDKWCVQW-HSZRJFAPSA-N 489.605 2.857 0 50 JFAA CCOC(=O)c1cnn(-c2ccccc2Cl)c1CNCCc1ccc(S(N)(=O)=O)cc1 14968509 RZBZRWWPIFJJLT-UHFFFAOYSA-N 462.959 2.682 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Br)c3)CC2)cc1 19853940 SJOLEUYXHHTZSX-UHFFFAOYSA-N 452.374 2.914 0 50 JFAA COC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2C)sc(C(N)=O)c1C 20295046 XRKMJRQTJYAMTA-UHFFFAOYSA-N 451.555 2.530 0 50 JFAA COc1ccc(CCN(C(=O)CCC(=O)O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 105610500 WLJTUZMIXGIJPI-IBGZPJMESA-N 458.898 2.917 0 50 JFAA O=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)NCc1ccccc1Br 169755604 HBGFPYJLTRGHAJ-UHFFFAOYSA-N 485.313 2.873 0 50 JFAA COc1ccc(C2=NN(C(=O)COC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)[C@@H](c3ccco3)C2)cc1 229292499 PPILJHFXDVVWSW-YDIMBITNSA-N 483.546 2.963 0 50 JFAA CSCC[C@@H](NC(=O)CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)c1nnc2ccccn12 252501108 UCOZOMIKXOAYHI-SJORKVTESA-N 452.540 2.749 0 50 JFAA Cc1ccn(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)n4ccc(C)n4)cc3)cc2)n1 1775967673 DFQOZOWTDZTJEQ-UHFFFAOYSA-N 458.521 2.963 0 50 JFAA CCC(CC)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)cc1 1875343777 UKJMKSVLTJVXMX-UHFFFAOYSA-N 458.533 2.883 0 50 JFAA COC(=O)c1ccc(CNC(=O)C[C@@H](c2ccc(OC)cc2)c2c(O)nc3ccccn3c2=O)o1 2049512031 NPNLOLQKSNUULE-SFHVURJKSA-N 477.473 2.627 0 50 JFAA C[C@@H](NC(=O)c1cnc2nc(O)nc(O)c2c1)c1ccccc1NS(=O)(=O)c1cccs1 2325826110 PGRZGTMDLYRSCN-LLVKDONJSA-N 471.520 2.789 0 50 JFAA Cc1[nH]nc(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1I 2325854051 MAVILXLDIYCGBY-UHFFFAOYSA-N 470.286 2.630 0 50 JFAA C[C@@H]1Cc2c(-c3cn(C)nn3)cccc2N1Cc1ccoc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899518 IUMHEAZADLOZNY-OAHLLOKOSA-N 492.561 2.926 0 50 JFAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 916298 VKXLAFUTXCVAEP-KRWDZBQOSA-N 465.597 2.654 0 50 JFAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(O)c(I)c1Cl 1131074 IYOQPVRHUMRRGO-LLVKDONJSA-N 468.700 2.625 0 50 JFAA O=C(O)/C=C/C(=O)N(CCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 2286850 SQSHECBEQUHKAL-DOJUMQAQSA-N 471.307 2.793 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 8425015 MNHYOKMKEXYYDA-VOMPUTFMSA-N 470.572 2.877 0 50 JFAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)CC1 8433299 ZVQUPVBPPQYRPE-UHFFFAOYSA-N 455.536 2.732 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccc(C)c4)C(=O)C3)CCC(=O)N2)cc1OC 12155880 PSAZDKSTNVDBCP-MUUNZHRXSA-N 493.604 2.855 0 50 JFAA Cc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)c3ccc4c(c3)OCCO4)CC2=O)cs1 14740821 FEXYTSKVTMUTDR-NRFANRHFSA-N 494.573 2.688 0 50 JFAA CC(=O)N1CCC[C@H]1C(=O)N1CCC([C@@]2(CC(C)C)NC(=O)N(Cc3cccs3)C2=O)CC1 14881936 GFINJICGSRFOCG-GBXCKJPGSA-N 474.627 2.834 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)Cc1ccc(F)cc1)C2 14886243 OJEQRTUHBVZVFH-UHFFFAOYSA-N 480.583 2.976 0 50 JFAA O=C(CN1CCCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14996822 TWYHKISRPNXJQZ-SANMLTNESA-N 495.649 2.857 0 50 JFAA COc1ccc(OC)c2nc(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)[C@@H]3CCCO3)cc12 19336481 VRPHPFUOWJMBSQ-QFIPXVFZSA-N 484.597 2.838 0 50 JFAA CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 19859252 URDIQLPWZLLAFC-UHFFFAOYSA-N 456.395 2.958 0 50 JFAA CSCC[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 252695031 TYRDUZJIWSFRSM-XLAORIBOSA-N 487.663 2.781 0 50 JFAA biogenic CC(C)CC[C@@]1(C2CCN(C(=O)c3onc4c3CCCC4)CC2)NC(=O)N(CCN(C)C)C1=O 426377861 CPFYZCAEKITAQA-VWLOTQADSA-N 473.618 2.694 0 50 JFAA COc1ccc2cc1OCCCCN(C(=O)c1cc[nH]c1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704322515 IWIGHODQCLTYDE-BHIFYINESA-N 466.582 2.980 0 50 JFAA C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 1875300351 ZWDYZQWAJQGKKM-SZNDQCEHSA-N 487.965 2.826 0 50 JFAA COc1ccc(-c2cn(Cc3ccccc3C(=O)N[C@H](C)c3nnc(O)n3C)nn2)cc1Cl 1875332469 UAMPWINFBSDGSS-CYBMUJFWSA-N 467.917 2.981 0 50 JFAA Cn1c(=O)c2c(nc3n(Cc4ccco4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 1069914 PDVZBHDQRICDDE-UHFFFAOYSA-N 454.284 2.757 0 50 JFAA Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NC3CCCC3)c2=O)cc1 4035094 CWUOCGISXDEUBM-UHFFFAOYSA-N 476.577 2.627 0 50 JFAA Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCOCC1)C2 14732363 MBGFZAHVDLXRLE-FQEVSTJZSA-N 454.640 2.804 0 50 JFAA CCc1cc(C(=O)N2CCc3c(C(=O)OC)c(OCCCc4ccccc4)cc(=O)n3CC2)n(C)n1 14883760 SNXPCGAZJJTNQP-UHFFFAOYSA-N 492.576 2.641 0 50 JFAA COC(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)cc1 15070114 WWRUOSWOQQUNCD-IBGZPJMESA-N 496.589 2.661 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1I 16425617 DOIXFPVJBVUPRH-UHFFFAOYSA-N 472.348 2.806 0 50 JFAA Cc1cc(CNC(=O)c2c(Cc3cccc(F)c3)n(CCCN3CCOCC3)c(C)cc2=O)on1 20236019 FMCSJGOVHYSEGC-UHFFFAOYSA-N 482.556 2.835 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 409414738 VZPYIXPAUHJSPK-VABKMULXSA-N 470.614 2.627 0 50 JFAA O=C(NCC(F)(F)F)[C@@H]1CCN(C(=O)N=c2[nH]nc(COc3ccc(Cl)cc3)s2)C1 1875316301 HHNDVMRMPDUTIP-SNVBAGLBSA-N 463.869 2.725 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@](NC(=O)CCc3ccccc3)(C(F)(F)F)C2=O)cc1OC 8682859 RYRVWYQEGBSMRU-JOCHJYFZSA-N 479.455 2.806 0 50 JFAA Cc1nonc1CNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)C1 12056425 DSPSZWOZZCXBBF-KRWDZBQOSA-N 477.496 2.846 0 50 JFAA O=c1c(C(c2ccc(Cl)cc2Cl)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 13765697 HKZMNDLTGHCLGR-UHFFFAOYSA-N 497.385 2.910 0 50 JFAA Cn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14746318 APEAXSROOLSDKX-JOCHJYFZSA-N 459.594 2.940 0 50 JFAA CC(C)N(Cc1cnn(C)c1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55108829 IQSWTFPYQSOSHE-IBGZPJMESA-N 451.493 2.567 0 50 JFAA CCCN1CCCN(C(=O)c2cc(S(=O)(=O)NC(=O)[C@H]3CCCS3)cc(F)c2Cl)CC1 1875324604 FMOQBBHACHUAGB-QGZVFWFLSA-N 492.038 2.738 0 50 JFAA Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)NC(=O)C3CCN(C)CC3)c(Cl)c2)cc1 1875326357 HXIJSEWXLJJDLA-UHFFFAOYSA-N 463.987 2.725 0 50 JFAA Cc1ccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)cc1S(N)(=O)=O 2325870780 ONORTZYQODVDNY-UHFFFAOYSA-N 496.748 2.706 0 50 JFAA CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(O)c(OC)c1 3624577 NERSPNULDVOOTI-WBMJQRKESA-N 476.551 2.750 0 50 JFAA Cc1ccc(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3CCCc3ccccc3)C2)o1 14533401 BIXFQWBQCFABET-UHFFFAOYSA-N 461.566 2.548 0 50 JFAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)[C@H]2CCOC2)CC3)c1 14988672 NBCZBFLGQNPIEI-FPOVZHCZSA-N 453.587 2.833 0 50 JFAA CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@H]1C 145221006 CJIPEACKIJJYED-QGZVFWFLSA-N 451.571 2.794 0 50 JFAA O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1cc(=O)n2cc(Cl)ccc2n1 263618392 STGIOKNYIDLUEO-UHFFFAOYSA-N 451.845 2.504 0 50 JFAA COc1cc(S(=O)(=O)NC(=O)c2cn(CC(F)(F)F)nc2C)ccc1Br 1875344549 HXOQSSZKJMKOAK-UHFFFAOYSA-N 456.240 2.644 0 50 JFAA O=C(c1ccc(N2CCCCC2=O)cc1)N1CC(O)(c2cn(Cc3cccc4cccnc34)nn2)C1 2325853084 CSCUEOZHZJLBSF-UHFFFAOYSA-N 482.544 2.735 0 50 JFAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 2364318 ISOMIDGKEFBVDA-GOBJLOIFSA-N 493.610 2.985 0 50 JFAA CCOC(=O)Cc1nnc(NC(=O)[C@@H](CC)Sc2nnc3c4ccccc4n(C)c3n2)s1 2751056 XICNUUJMMQQYKH-CYBMUJFWSA-N 471.568 2.983 0 50 JFAA COC(=O)CC[C@H](NC(=O)c1ccc(-n2cc(NC(=O)c3ccc(C)cc3C)cn2)cc1)C(=O)OC 11970630 HZOFRROMBYSUPM-QFIPXVFZSA-N 492.532 2.966 0 50 JFAA COC[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 12453813 VHFCRCWBGRLWCN-DFBJGRDBSA-N 453.514 2.693 0 50 JFAA CCOC(=O)N1CCC(N2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)CC1 12510166 KWMXSJTXKPISCZ-DEOSSOPVSA-N 460.550 2.969 0 50 JFAA O=C(Cn1c(=O)oc2ccccc21)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14531189 VNVNWYNACFUTLE-OAQYLSRUSA-N 478.549 2.578 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 15722660 CLCQKVPYICUHDU-JAORQVBISA-N 450.516 2.513 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 784312 LMFFCCHCZLAUME-GOSISDBHSA-N 475.567 2.934 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)cc1 911004 JXQDOZNOAZTLQD-CNSVBDKNSA-N 452.507 2.946 0 50 JFAA Cc1ccnn1CCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 12029831 PTPIRZXFUYSVME-UHFFFAOYSA-N 450.499 2.623 0 50 JFAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCCN3C)CN(Cc3ccncc3)C2)cn1 14741516 YEAHSTFNVQWRIJ-VXNXHJTFSA-N 451.615 2.903 0 50 JFAA CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n21 16183231 IDLPSEHAACQQIN-FGGAIWKESA-N 464.543 2.903 0 50 JFAA COC(=O)c1ccc(COC(=O)C2=CN(Cc3ccc(OC)cc3)S(=O)(=O)N=C2C)cc1 169759541 BPWCEMVQQVTDQO-UHFFFAOYSA-N 458.492 2.630 0 50 JFAA CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229904299 IHAIVOPSBUVWMQ-IDISGSTGSA-N 485.544 2.609 0 50 JFAA COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090036 XEXIUBOPTPWLGN-KRWDZBQOSA-N 471.510 2.549 0 50 JFAA Nc1cccc(-c2cn(-c3ccccc3CCC(=O)N3CCNC(=O)[C@H]3c3ccccc3F)nn2)n1 1875340575 IYDOEJIKSQHAFD-RUZDIDTESA-N 485.523 2.683 0 50 JFAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 882486 UGUYVHNTKSYFPI-QGZVFWFLSA-N 453.358 2.940 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2 11996321 CQKLRDWQBZAUOQ-HSZRJFAPSA-N 462.554 2.630 0 50 JFAA O=C1N=C(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)[C@H]1Cc1ccccc1 12376237 SMXLXDCIEKIMTA-UHFFFAOYSA-N 494.661 2.704 0 50 JFAA Cc1nc2sccn2c1CN1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCc2ccccc2)C1 14732947 VLZOPGMYAFCBPU-JOCHJYFZSA-N 495.649 2.946 0 50 JFAA COc1ccc(CCNC(=O)CC[C@@H]2CN(CC(C)C)CC[C@@H]2N2CCOCC2)cc1OC 207995407 MVHRLZVIZCPZQV-PKTZIBPZSA-N 461.647 2.821 0 50 JFAA CCCn1cc(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@]3(Cc2cscn2)C(=O)N2CCCC2)cn1 1704324896 GWIQUPLNOBSAFC-LMNJBCLMSA-N 463.629 2.527 0 50 JFAA O=C(NC1CC1)c1noc([C@@H]2CCCN2C(=O)c2cnn3c2N[C@@H](C2CC2)C[C@H]3C(F)F)n1 1875333761 KKWQGDWOZWFITI-ILXRZTDVSA-N 461.473 2.536 0 50 JFAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)c1onc3c1CCCC3)C2 2356096821 SOBIHYPYAWNGTL-UHFFFAOYSA-N 463.538 2.907 0 50 JFAA Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)cc1 9361023 HOXDYUFSLHJWNJ-HNNXBMFYSA-N 462.593 2.870 0 50 JFAA Cc1nccn1CCC(=O)N1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 11935713 ZANPLQDBMXBHEZ-DEOSSOPVSA-N 451.615 2.945 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)c(F)c1 12152417 OZNNKAXHCCMUHM-FNZWTVRRSA-N 482.556 2.508 0 50 JFAA CCN1C[C@H](CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)CC1=O 12248049 WDVZBJQJQCKDFI-FQEVSTJZSA-N 478.593 2.772 0 50 JFAA CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n21 13582561 QOJAQWGPWSNORD-RQLGBQGVSA-N 492.553 2.926 0 50 JFAA CCn1cc(CN2CCc3c(c(C(=O)N4CCC[C@@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)n1 14536878 OKNLOUQDPXACEI-JOCHJYFZSA-N 492.624 2.620 0 50 JFAA COCCN1C(=O)N(C(C)C)C(=O)C12CCN(Cc1c[nH]nc1-c1ccc(OC)cc1)CC2 14746038 ACNNKVLWNPYROP-UHFFFAOYSA-N 455.559 2.739 0 50 JFAA CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC1CCCCC1 19922685 APFHYAOXXZSYIC-UHFFFAOYSA-N 489.638 2.893 0 50 JFAA c1ccc(-n2ncc3c2ncn2nc(CC45C[C@@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc32)cc1 20608409 QAKHYEVDGBATCS-UPFYTXMWSA-N 452.526 2.988 0 50 JFAA CC[C@@](C)(O)Cc1cn(Cc2cccc(C(=O)NC[C@@H](C(=O)O)c3ccc(F)cc3)c2)nn1 1875353975 MVBOWOXFQCNWCU-ZJSXRUAMSA-N 454.502 2.767 0 50 JFAA CC(C)(C)n1cc([C@@H]2N(C(=O)[C@@](C)(O)CN3Cc4ccccc4C3=O)CC23CCOCC3)cn1 2325756205 LMXQUOAKMMCWID-OFVILXPXSA-N 466.582 2.725 0 50 JFAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)C(C)C)CCCC1=O 2356138350 JXGFSOQOLNHUGR-MUUNZHRXSA-N 498.668 2.604 0 50 JFAA CC(C)C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2C1=O 942865 HWTMEVAYDXLMCB-HXUWFJFHSA-N 493.545 2.927 0 50 JFAA COc1ccc(CN(Cc2cccnc2)C(=O)CCC(=O)N(C)C)cc1OC[C@H]1CCOC1 11786545 NGACNOPXSDKIQS-NRFANRHFSA-N 455.555 2.903 0 50 JFAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1scc3c1OCCO3)C2 14531299 CIDBSABLADLNGK-UHFFFAOYSA-N 481.578 2.895 0 50 JFAA COc1ccc(CN2C[C@@H](COc3cccnc3)C[C@@H](C(=O)NCCCN(C)C)C2)cc1OC 14749953 LPJKHVJHWAWFQK-FCHUYYIVSA-N 470.614 2.684 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(Cc1cccc(F)c1)CC2 19732931 GRKVLWCACLLVHO-UHFFFAOYSA-N 456.543 2.783 0 50 JFAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCCCN3CCOCC3)cc2)cc1 20249514 MGYDEOFFLOBBCP-UHFFFAOYSA-N 464.613 2.505 0 50 JFAA OCc1ccccc1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 169816073 KLMXAAQVXSKBNI-UHFFFAOYSA-N 457.161 2.556 0 50 JFAA O=C(CC[C@@H]1CN(Cc2ccncc2)CC[C@@H]1N1CCOCC1)N1CCN(c2ccccc2)CC1 207126269 GPLDYOVHFFDAST-VPUSJEBWSA-N 477.653 2.733 0 50 JFAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1 245256826 TZDRWUXDKQLKII-UFYCRDLUSA-N 479.643 2.687 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2nc(-c3ccncc3)no2)c2c(O)n3ccccc3nc2=O)cc1 1776111626 HZRFYPNNDJZBOX-IBGZPJMESA-N 498.499 2.692 0 50 JFAA C[C@@H](CC(=O)N1CCN(Cc2nc(CC(=O)NCc3ccccc3)no2)CC1)c1ccccc1 1875255605 WSYVZFBEVQIFMP-FQEVSTJZSA-N 461.566 2.767 0 50 JFAA CCc1[nH]nc(C(=O)N2C[C@@H](NC(=O)[C@@H]3CCCc4c[nH]nc43)CC3(CCOCC3)C2)c1Cl 2325805025 KAFYKERHZSHAAC-JKSUJKDBSA-N 474.993 2.596 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(C(=O)[C@H](OC)c1ccccc1)C2 11782735 QCHNGOFXTVWPCH-LJQANCHMSA-N 478.592 2.592 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)[C@@H]2CC=CCC2)CC3)c1 11996442 AQIMHAYGWYTURX-LJQANCHMSA-N 465.550 2.537 0 50 JFAA O=C(C1CCC1)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 12182944 QEWZTSSDQMEIEH-SANMLTNESA-N 452.599 2.654 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cccc(Cl)c1F)CC2 14536057 AZMHYMHRSBBHMV-UHFFFAOYSA-N 462.909 2.577 0 50 JFAA CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1 113570569 MWKYMZXCGYXLPL-ZDUSSCGKSA-N 450.465 2.885 0 50 JFAA in-vitro Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9426874 DAMASZPVIUTYNY-UHFFFAOYSA-N 468.558 2.576 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3cnccn3)C2)c1 14540864 WSHJBRLFZDDFKH-SANMLTNESA-N 488.588 2.917 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)C1(C)CC1)C2 14980871 VYBIKCLHLMUZHY-UHFFFAOYSA-N 466.556 2.837 0 50 JFAA CCOc1ccc(C2=CCN(C(=O)CCc3cn(Cc4nc(C(=O)O)co4)nn3)CC2)cc1 1875355398 JFUIWNMPRMJELH-UHFFFAOYSA-N 451.483 2.660 0 50 JFAA Cc1nc(CCC(=O)NCc2nnc3n2C[C@H](C(=O)O)C3)oc1-c1ccc(Br)cc1 2325852126 UGJOTDIHPXZJCW-CYBMUJFWSA-N 474.315 2.510 0 50 JFAA Cc1ccc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)C3)[nH]c2c1 2325896193 SPKFGWIQOBPIKH-JTSKRJEESA-N 485.544 2.652 0 50 JFAA CCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)OCCOC)cc1OC 2819306 PHNIVBSJQNFTPF-OAHLLOKOSA-N 459.362 2.839 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11910171 ZRPHMECSDKNLSG-CUNXSJBXSA-N 496.608 2.935 0 50 JFAA COc1cccc(CC(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)c1 14531569 MISOTYHIMXQBLI-UHFFFAOYSA-N 465.579 2.816 0 50 JFAA COC(=O)CCC(=O)N1CC(=O)N(C(C)C)C[C@H](OCc2ccc(OC(F)(F)F)cc2)C1 14532008 ZREUSGABBYBARM-QGZVFWFLSA-N 460.449 2.503 0 50 JFAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(C3CCCCC3)CC2)c1=O 14999333 YOWKNQBHYCDXQF-UHFFFAOYSA-N 450.583 2.737 0 50 JFAA COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC1CCCCC1 19922712 MCMTYZQADDDZAF-UHFFFAOYSA-N 475.611 2.503 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)NC1CCCCC1)c(=O)n2-c1ccccc1 20220701 BAXJBGVWJMNLDB-UHFFFAOYSA-N 476.533 2.660 0 50 JFAA O=C(NCCc1ccccc1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20387096 JIFCMVSFBWCQCQ-QHCPKHFHSA-N 450.583 2.950 0 50 JFAA COC(=O)c1sc2nc(CN3CCN(C(C)=O)CC3)ccc2c1NC(=O)Cc1ccccc1 23129220 IKNCKTSXBMSQBW-UHFFFAOYSA-N 466.563 2.928 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(OC(F)F)c(Cl)c1 35395505 BNFXENJSBNJGQM-UHFFFAOYSA-N 465.931 2.948 0 50 JFAA CC(C)CCNC(=O)[C@H]1CC[C@H](Cn2c(=O)c3sccc3n(CC(=O)NC(C)C)c2=O)CC1 1775953571 UKALQCPWKJISFB-IYARVYRRSA-N 476.643 2.718 0 50 JFAA O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1nccn2ncc(Br)c12 2325839887 HXMRHKRMMPGIGK-ZDUSSCGKSA-N 479.132 2.790 0 50 JFAA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)NCc2cnc(O)nc2O)c1 2325868893 PHFWREFEQZFJDK-UHFFFAOYSA-N 457.284 2.762 0 50 JFAA Cc1c(CNC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)oc2ccccc12 2325886768 IOMPZTMQFIOOKZ-IBGZPJMESA-N 460.490 2.502 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)CC1 886315 DMLXTQPZDOOQFY-UHFFFAOYSA-N 459.568 2.745 0 50 JFAA CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1NC(=O)c1c(Br)cnn1C 2482465 XEVPMVLITVWCOR-UHFFFAOYSA-N 490.314 2.974 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8951211 VEBODPOGTYVLTO-VOMPUTFMSA-N 468.556 2.785 0 50 JFAA CC(C)CC[C@@]1(C2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)NC(=O)N(CCN(C)C)C1=O 12201433 ULDRBGMICIEPHA-SANMLTNESA-N 486.613 2.598 0 50 JFAA O=C1CN(C(=O)c2cc3cc(F)ccc3[nH]2)C[C@H](OCc2cccnc2)CN1CC1CCOCC1 14531516 YHOBXFFPTSZKQK-JOCHJYFZSA-N 480.540 2.998 0 50 JFAA COC(=O)c1cnc(O)c([C@@H](CC(N)=O)c2ccc(OC)c(OCCc3ccc(OC)cc3)c2)c1O 253623971 WVTJLIRTXJMICS-SFHVURJKSA-N 496.516 2.925 0 50 JFAA biogenic COc1ccc(N2C(=O)N[C@H](CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 409413378 ADEIEFWIAVIHCE-LJQANCHMSA-N 453.495 2.502 0 50 JFAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccnc3)c2=O)=N1 8445237 QYIZPCSLPHDUSP-QCHPHUCNSA-N 493.585 2.991 0 50 JFAA Cc1cccnc1CNC(=O)c1cc(NS(=O)(=O)N(C)C)cc2nc(CC(C)C)n(C)c12 12190975 DYBKAORETCFKLC-UHFFFAOYSA-N 458.588 2.624 0 50 JFAA COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)CN2C[C@H](c4ccccc4)CC2=O)C3)nc1 12191376 NQRREYJLXAWDNG-YADHBBJMSA-N 485.540 2.971 0 50 JFAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2 12248054 PKFUJUFBTQJSCP-UHFFFAOYSA-N 489.601 2.928 0 50 JFAA Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 20598651 DFNRESDHHWALDN-UHFFFAOYSA-N 486.594 2.789 0 50 JFAA CC(=O)Nc1cccc(N2C(=O)[C@H](CCC(=O)N3CCO[C@@H](c4ccccc4)C3)N=C2O)c1 252479398 BEEYNZMRYXNWSU-LEWJYISDSA-N 450.495 2.655 0 50 JFAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccco2)c2ccc3c(c2)OCO3)c1O 253496625 ZNBOXXVMPLZPSK-HNNXBMFYSA-N 454.435 2.830 0 50 JFAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCNC(=O)C3)c21 299764908 WFFFHKHRHOZWPS-LJQANCHMSA-N 453.543 2.516 0 50 JFAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccc5c(c4)OCO5)cn1c23 888090566 JAFNJCGHBKZTMT-HNNXBMFYSA-N 494.523 2.505 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCCn3cncn3)C[C@@H]21 1875240137 JKSLZUXHZAHYKB-VQTJNVASSA-N 491.548 2.622 0 50 JFAA Cc1ccc(F)cc1-c1n[nH]c(=NC(=O)N[C@H](C)CCNS(=O)(=O)c2ccccc2)s1 1875308891 GLCPRTAWUUMFJZ-CQSZACIVSA-N 463.560 2.953 0 50 JFAA NC(=O)c1c[nH]c2ncnc(N[C@H]3CN(C(=O)c4cccc5[nH]ncc45)Cc4ccccc43)c12 1875358652 DDSHRGHHMBIVJV-IBGZPJMESA-N 452.478 2.742 0 50 JFAA O=C(c1cnn[nH]1)N1C[C@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875361502 TYJFTUZTNRMMCB-JWQCQUIFSA-N 452.522 2.943 0 50 JFAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1ccccc1 2100533067 YBCIHYZVUFADQG-XZOQPEGZSA-N 493.604 2.879 0 50 JFAA CCn1cc(C(=O)Nc2cccc(CN3CCOC3=O)c2)c(=O)c2cc(F)c(N3CCNCC3)cc21 2325718940 AQLZFYWGEFKXFB-UHFFFAOYSA-N 493.539 2.775 0 50 JFAA Cc1noc(C)c1S(=O)(=O)N[C@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C 11871525 BONXKXKZTRXMHT-GFCCVEGCSA-N 455.537 2.770 0 50 JFAA Cc1c(CN2CC(=O)N(CC(C)C)C[C@H](OCc3ccncc3)C2)c(=O)n(-c2ccccc2)n1C 14536646 KRUURRHAGLRAMZ-XMMPIXPASA-N 477.609 2.765 0 50 JFAA CCCCc1nc(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)c[nH]1 14537745 ZNRSTQOESLCUME-QHCPKHFHSA-N 455.603 2.804 0 50 JFAA Cc1csc(SCC(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3cccnc3)C2)n1 14541488 HOAFMKWFULFJOK-FQEVSTJZSA-N 490.651 2.621 0 50 JFAA COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)CC1 19940017 GHAZDRSQKKVYEJ-UHFFFAOYSA-N 462.554 2.620 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 32467596 UTHFAJMVZRPEPE-OBXYEHHASA-N 461.572 2.669 0 50 JFAA C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2Cc2ccco2)C1 248096523 ZPVQTYSSCUXGIV-MHORFTMASA-N 495.671 2.528 0 50 JFAA C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 252444495 NEXHRFPMLOUSBR-OLMNGRFOSA-N 473.643 2.746 0 50 JFAA O=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1Cc1ccco1 409413477 BEILBSAWGXUBLA-ADDNNTKRSA-N 466.582 2.902 0 50 JFAA O=C1c2cccc(N3CCN(Cc4cccn4-c4ccccn4)CC3)c2C(=O)N1C[C@H]1CCCO1 828330798 VRAGESJSTBWYSN-OAQYLSRUSA-N 471.561 2.970 0 50 JFAA COCCN1CCN(c2nnc(-c3ccco3)n2C[C@H]2CCN(c3ccccc3F)C2)CC1 1875334969 MZMIWOTYMGMXDV-IBGZPJMESA-N 454.550 2.972 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC 6487913 XSNLQAALBZBMTN-XOYGFPHKSA-N 494.569 2.824 0 50 JFAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)c1 12003014 DEEOAJAGRCVVTL-DEOSSOPVSA-N 476.577 2.915 0 50 JFAA Cc1nc(N2CCC[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)C2)nc2cc(S(C)(=O)=O)ccc12 12036484 JDNYTTORGJKXFT-QZTJIDSGSA-N 496.589 2.514 0 50 JFAA Cc1ccoc1C(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 12280170 JNZCTGUKHCEMED-RUZDIDTESA-N 470.545 2.674 0 50 JFAA CC(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(C)=O)ccc1OCCOCCO2 12379730 WZVHSGAOHAKJPI-UHFFFAOYSA-N 474.510 2.866 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1csc3c1CCCC3)CC2 14537895 RXFHEZYVCJMRTJ-UHFFFAOYSA-N 470.595 2.725 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(C/C=C/c3ccco3)CC2)C1=O 14745989 RMSQDOWWWODKGM-WEVVVXLNSA-N 451.523 2.807 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(C(=O)C(C)C)C2 14996980 MDPHVDUPBBSOLP-UHFFFAOYSA-N 450.582 2.596 0 50 JFAA C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(I)cc1 71257102 WRDLPDOULHEQJA-CQSZACIVSA-N 470.332 2.826 0 50 JFAA COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 247827881 KCYAMSVWSIIKMK-HSGJQSDISA-N 462.539 2.911 0 50 JFAA biogenic C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)N[C@@H](C(N)=O)c1cccc(Br)c1 478426822 SBXFXEDTJJRBJY-PIGZYNQJSA-N 468.348 2.991 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 628245 BQLPXWDQFVGWQY-PZHBDVNGSA-N 464.543 2.816 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1ccc(C)cc1C)CC2 11913508 YUWHTRZEJZNUMY-UHFFFAOYSA-N 461.518 2.924 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)C(=O)c3ccccc3)CC2)C1=O 14883426 WFTXZZBHMXPHLB-AREMUKBSSA-N 497.979 2.941 0 50 JFAA O=C(NCc1nnc2n1CCN(C(=O)Cc1cccc(C(F)(F)F)c1)CC2)c1ccccc1 14889036 PKTSHOAWQSTVDT-UHFFFAOYSA-N 457.456 2.854 0 50 JFAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)Cn3cncn3)C4)cccc2n1 20451815 CZNCLKPSJIVUMX-UHFFFAOYSA-N 454.534 2.958 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)Cn2cnc4ccccc42)CCO3)CC1 23130212 VUIUKVGXCKZYFF-UHFFFAOYSA-N 477.565 2.732 0 50 JFAA CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n12 390834887 LZNSQADIXDQQRT-FMEBNFFMSA-N 456.527 2.665 0 50 JFAA CC(C)[C@@H]1[C@H](C(=O)NCc2ccc(C(=O)NCCN(C)C)cc2)CCN1C(=O)OC(C)(C)C 1875325561 PCGWTNBTFHNYPV-NHCUHLMSSA-N 460.619 2.876 0 50 JFAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(C(=O)c3cccnc3)CC2=O)c1 14533167 NNFTVCBNVAOHRH-JOCHJYFZSA-N 464.522 2.765 0 50 JFAA CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2ccnn2C)CC1=O 14742451 HDEQYEVJQUQADB-KRWDZBQOSA-N 454.449 2.597 0 50 JFAA Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 14955213 MQFUGZMXTHXSFZ-UHFFFAOYSA-N 468.517 2.928 0 50 JFAA Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C 15269357 VHFXEXPTCURBDY-UHFFFAOYSA-N 454.552 2.911 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OC 15659677 NIYVMROROSQKHJ-FGGAIWKESA-N 494.569 2.824 0 50 JFAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)c2c1 20177527 GHCDTBMOEVYUSR-UHFFFAOYSA-N 479.533 2.719 0 50 JFAA CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC 28467462 CLCJHEDQJFRZLW-XOYGFPHKSA-N 494.569 2.824 0 50 JFAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1C 33305389 PELPRXRLMIASRT-FYJGNVAPSA-N 471.542 2.927 0 50 JFAA O=C1[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(Cc5ccccc5)C(=O)[C@H]43)[C@H]2C(=O)N1Cc1ccccc1 239235638 WKAQMCNXOCFNKJ-PVENIFLGSA-N 452.510 2.651 0 50 JFAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2ccc(O)cc2)c2ccc3c(c2)OCO3)c1O 253496498 IEYUJGSNLBQWIC-GOSISDBHSA-N 494.500 2.985 0 50 JFAA COc1ccc([C@@H]2Cn3nnc(CN4CCC(NC(=O)NC5CCCC5)CC4)c3CO2)cc1 263617506 OCKZJXNCHUEHHM-QHCPKHFHSA-N 454.575 2.764 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nc(-c4cccnc4)no3)CCSCC2)o1 1776111561 FHAGZORJLSTFLZ-UHFFFAOYSA-N 456.524 2.613 0 50 JFAA Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC[C@@H]3Cc3nn[nH]n3)cc2)ccc1F 1875336369 YFHYKZFXPDHFFT-QGZVFWFLSA-N 458.519 2.685 0 50 JFAA COC(=O)[C@@H](Cc1csc(Br)c1)NC(=O)c1cccc2c1N[C@@H](C)C(=O)N2 2325824049 NIHFJFVVJFCORL-TVQRCGJNSA-N 452.330 2.777 0 50 JFAA CCOc1ccc(N([C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1 1147286 CFJDMWNOGGFTRH-QGZVFWFLSA-N 472.567 2.676 0 50 JFAA COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1ccc(F)cc1F)CC2 11785530 WHILMZFVSQPSRG-UHFFFAOYSA-N 469.444 2.586 0 50 JFAA O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13076330 MRUJBKMEKXZHJO-UHFFFAOYSA-N 483.512 2.689 0 50 JFAA O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc4ncccn4n3)CC2)[C@H]1O)c1ccccc1 14981188 QBQMDYQZKSBSFT-RPWUZVMVSA-N 467.529 2.749 0 50 JFAA COc1ccc(Cl)cc1N(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 15821817 HVWAVEPEFPIQNS-UHFFFAOYSA-N 451.976 2.626 0 50 JFAA CN1CCN(C(=O)COCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)CC1 110820428 RAQAGCXDLYYVSR-AREMUKBSSA-N 471.045 2.838 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1 245257073 WKWUSGPKIORCPV-BZSNNMDCSA-N 470.035 2.942 0 50 JFAA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 252695015 TVQFQMQIUNXHDP-XSLAGTTESA-N 453.580 2.534 0 50 JFAA biogenic COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 257348780 ISPHXQUMAWDLMY-GZAFUBHFSA-N 464.555 2.586 0 50 JFAA Cn1nc(C(=O)N2CCN(Cc3nnn4c3CO[C@@H](c3cccc(F)c3)C4)CC2)c2ccccc21 263618249 RYMNCWIHXHNIEP-HSZRJFAPSA-N 475.528 2.533 0 50 JFAA C[C@@]1(C2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc43)CC2)NC(=O)N(Cc2ccsc2)C1=O 299767454 LHRXCALDISNZFV-CYFREDJKSA-N 466.563 2.672 0 50 JFAA COc1ccc2cnn(CC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c(=O)c2c1OC 1775942461 OSVYYMABSGEUSI-IRJFHVNHSA-N 490.560 2.745 0 50 JFAA COc1ccc(S(=O)(=O)NC(C)(C)C)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1 1775988933 RUJHVNWFKUJRSY-UHFFFAOYSA-N 458.558 2.590 0 50 JFAA COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 4196693 MZALEXMXCKYJQA-UHFFFAOYSA-N 462.524 2.530 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3C[C@@H](C)NC(=S)N3)CC2)N(C)C(=O)CC(C)C)c1 11880934 OXINZSYEBAGLRU-LEOXJPRUSA-N 488.698 2.974 0 50 JFAA COc1ccc(CCNC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)c(OC)c1 12183342 ZLWPURXTVGBKKI-UHFFFAOYSA-N 496.652 2.567 0 50 JFAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)c3cccnc3)CC2=O)c1 14533168 NNFTVCBNVAOHRH-QFIPXVFZSA-N 464.522 2.765 0 50 JFAA CCOC(=O)N1CCN(C(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2cccs2)CC1 16115350 ZNHKODBBYRPEOX-SAPNQHFASA-N 473.551 2.837 0 50 JFAA CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 20045870 SKWANUYEKRCNSB-QFIPXVFZSA-N 466.538 2.641 0 50 JFAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CCC(=O)N2)c1 101838599 KKSLXSPCBZUKKE-IAKTWSEQSA-N 467.541 2.613 0 50 JFAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 252694788 PYWOGPFZMJSBBH-VMXHOPILSA-N 467.607 2.924 0 50 JFAA biogenic CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 254518363 BGGCJYNRGWRMDK-FKKIFQPSSA-N 490.593 2.833 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2cn[nH]c2C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585630 KWOWYYLDSFDIMX-INIZCTEOSA-N 457.483 2.550 0 50 JFAA biogenic COCCn1ccc2c(OCC(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)cccc21 263588232 QQCFYZGPAWWOSU-UHFFFAOYSA-N 475.549 2.660 0 50 JFAA CCOC(=O)C1CCN(C(=O)C[C@]2(c3ccc(OC)cc3)CC(=O)N(C3CCCC3)C2=O)CC1 299769322 WQBMZDVLJNQADC-AREMUKBSSA-N 470.566 2.826 0 50 JFAA O=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)[C@@H]1CSCN1C(=O)C1CCCC1 1875348168 ZDRPETALRARYHU-IBGZPJMESA-N 471.579 2.919 0 50 JFAA CC(C)C[C@H]1NC(=O)CN(C(=O)C2CCC2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940195713 HIDFQVGPZXVRKZ-HSZRJFAPSA-N 495.624 2.608 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)CC1 886617 NJNGXQXSTLYCTA-UHFFFAOYSA-N 453.564 2.963 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1Cl 1132065 PISDMRWSUPDDGY-UHFFFAOYSA-N 465.959 2.989 0 50 JFAA COC(=O)c1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)OC)c2)cc(C(=O)OC)c1 2826373 DUOFIRUAYCXRRZ-UHFFFAOYSA-N 464.883 2.827 0 50 JFAA CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3 4097819 AEFMTBQZWMUASH-IILZZRPCSA-N 462.627 2.803 0 50 JFAA in-vitro O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4ncnc5ccccc45)CC3)cc2)c1)[C@H]1CCOC1 11880211 ZFZPKDCGTUAUKF-FQEVSTJZSA-N 497.559 2.753 0 50 JFAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2SC1 20602288 FGWFXCNGWQJJSC-XXBNENTESA-N 460.515 2.911 0 50 JFAA O=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)NCCc1ccc(Cl)cc1 169752344 YFBQBWRKTSEMSM-UHFFFAOYSA-N 454.889 2.807 0 50 JFAA COC(=O)C[C@@H](c1c(O)cc(C)n(CC(=O)O)c1=O)c1cc2cc(OC)ccc2n(CC(C)C)c1=O 217893541 JMHBFLOXIGGYSJ-GOSISDBHSA-N 498.532 2.621 0 50 JFAA biogenic COc1cccc([C@]2(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC(=O)N(C)C2=O)c1 299760961 PXDVRFPNFALOSZ-XMMPIXPASA-N 455.942 2.714 0 50 JFAA CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(-c4ccc(I)cc4)nn23)C1 826649772 FGAUXXDSKYVFCN-LLVKDONJSA-N 489.364 2.596 0 50 JFAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCc2cccc([C@]3(C)NC(=O)NC3=O)c2)cc1 1318155825 WTHUHONOHWTYGW-MHZLTWQESA-N 481.512 2.679 0 50 JFAA Cc1ccc2c(c1)CCCN2C(=O)CN1CCCC(=O)NCCOc2ccc(C)cc2C(=O)NCC1 1857706623 XCASLFNJCKHUNK-UHFFFAOYSA-N 492.620 2.603 0 50 JFAA C[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1)c1ccc(-n2cc(C(N)=O)nn2)cc1 1875254450 DZRUVOKVSVUQPQ-VGSWGCGISA-N 476.537 2.735 0 50 JFAA CN1CCO[C@H]([C@@H](NC(=O)N[C@@H]2CCN(C(=O)COc3ccccc3)C2)c2ccc(Cl)cc2)C1 1875324825 CGQYGFRTAYKWNT-SFLYRZDNSA-N 487.000 2.691 0 50 JFAA COCCN1CCN(c2nnc(-c3ccco3)n2C[C@@H]2CCN(c3ccccc3F)C2)CC1 1875334970 MZMIWOTYMGMXDV-LJQANCHMSA-N 454.550 2.972 0 50 JFAA O=C(O)c1cc(OC2CCCCC2)c(F)cc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 1875343524 MECJMECTUYMVHD-UHFFFAOYSA-N 462.455 2.920 0 50 JFAA COc1cc(-c2cn(Cc3csc(C)n3)nn2)ccc1C(=O)N(C)[C@H]1CCCN(CCC(=O)O)C1 1875354447 WBBDPMLVBVJJLK-IBGZPJMESA-N 498.609 2.778 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1Cl 1216095 XJDOBJQEZUGGHO-JYWRCUDFSA-N 468.918 2.790 0 50 JFAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4cnn(C)c4)c(=O)n32)cc1 8455111 RHWPZLRVMMJEHY-LYRGBEMXSA-N 499.596 2.924 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1 8809451 OQCZRDWKZXSHGS-FGGAIWKESA-N 462.527 2.724 0 50 JFAA CCN1C[C@@H](CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)CC1=O 12248048 WDVZBJQJQCKDFI-HXUWFJFHSA-N 478.593 2.772 0 50 JFAA COc1cccc(CNC(=O)COc2ccc(N3CCN(C4CCCCC4)CC3)nn2)c1OC 14882921 XRNODIMQIVFINR-UHFFFAOYSA-N 469.586 2.644 0 50 JFAA COc1cc(OC)c(/C=C\S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1 113969134 OWBFCJROIKNMGD-FPLPWBNLSA-N 451.497 2.803 0 50 JFAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 239038428 DEBNVJCUUFJKGP-FVRQXGPUSA-N 556.615 2.566 0 50 JFAA Cc1nc(N2CCC[C@H](C(=O)NC[C@H]3COc4ccccc4O3)C2)nc2cc(S(C)(=O)=O)ccc12 248021909 JDNYTTORGJKXFT-ROUUACIJSA-N 496.589 2.514 0 50 JFAA C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)c1cccc(Br)c1 478426820 SBXFXEDTJJRBJY-GTNSWQLSSA-N 468.348 2.991 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 634230 MQFSKYXSXUEZFP-CVGPFBNFSA-N 492.553 2.732 0 50 JFAA CC[C@@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11995556 FZWNMHWCZGKZRC-NLFFAJNJSA-N 450.539 2.834 0 50 JFAA O=C1CS[C@@]2(C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)N1c1ccc(F)cc1 12377320 WVLFOWZMPXWVPH-DEOSSOPVSA-N 469.538 2.902 0 50 JFAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(C(=O)c2ccc4[nH]cnc4c2)C3)cc1 14740461 YYOVSFVCZOZZKC-UHFFFAOYSA-N 472.549 2.911 0 50 JFAA COc1ccc(CN2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)c(OC)c1 14746846 UYGPRKZPVRCCOH-VWLOTQADSA-N 495.620 2.946 0 50 JFAA O=C1N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(=O)N1CCc1ccccc1 409413490 BHORTAWNBDQEHD-TYUWDEHNSA-N 476.621 2.961 0 50 JFAA COc1ccc([C@@H](CC(=O)NCC(=O)Nc2nccs2)c2cc3c(cc2O)OCO3)cc1 824655251 YPCYZHZABQIVGJ-OAHLLOKOSA-N 455.492 2.863 0 50 JFAA biogenic O=C(c1nc2ncccn2n1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857702525 MPYCWYDYRWMOMF-FQEVSTJZSA-N 462.554 2.753 0 50 JFAA C[C@@H](OCc1ccccc1)C(=O)NS(=O)(=O)CC1CCN(C(=O)c2cc(Cl)cn2C)CC1 1875324930 OLSRZOIVKZWMKS-MRXNPFEDSA-N 482.002 2.582 0 50 JFAA COC(=O)[C@@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1ccc(OCC(F)F)cc1 1875340930 ZRWCZUOHWFVJKO-KRWDZBQOSA-N 496.268 2.713 0 50 JFAA COc1ccc([C@@H]2[C@H](C(=O)NCCc3nccc(=O)n3C)CCC(=O)N2c2ccc(OC)cc2)cc1 1875343945 ZFHVCYZWRPDLGN-ATIYNZHBSA-N 490.560 2.641 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@@H]4c4cccnc4)ccc3C2=O)C(=O)N1 2325896459 ZAJSAPKQAFKPHB-NOZRDPDXSA-N 480.524 2.631 0 50 JFAA O=C1NCCCN(C(=O)c2cccc(F)c2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2356139263 VIKYXFJDSNCOTG-QSJFZTKYSA-N 490.579 2.904 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 630874 VXTFKVSMEVKJCV-FBHQFGEZSA-N 464.543 2.816 0 50 JFAA O=C(N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1 2989005 ZTRSROBDSFTNKU-LEWJYISDSA-N 460.486 2.569 0 50 JFAA COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O 9226957 XECIEGNMTUOGRY-KRWDZBQOSA-N 457.552 2.861 0 50 JFAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(O)c(OC)c2)CC3)c1 11816196 DBVQEHFVRYGVKS-MRXNPFEDSA-N 451.527 2.550 0 50 JFAA O=C(Cc1ccc(F)c(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11912435 ANPLUVDUSPQSDY-FQRUVTKNSA-N 498.530 2.767 0 50 JFAA O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnn2c(C(F)F)cc(C3CC3)nc12 13959320 FDKDYECCKGKGSN-UHFFFAOYSA-N 477.493 2.818 0 50 JFAA O=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(C(=O)CC2CCCC2)CC3)CCN1 14747793 BIAHKNAXBMXOAP-UHFFFAOYSA-N 477.609 2.553 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1cnsn1)C2 14995818 REJUPGDLDDJLCJ-UHFFFAOYSA-N 484.625 2.540 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)NCCCn2ncc3ccccc32)(c2ccccc2C)C1=O 14996455 FOFOMOMTIIMDIX-AREMUKBSSA-N 462.550 2.584 0 50 JFAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)c1C(=O)OC(C)C 20294975 WJSJPIRAOQKOGI-UHFFFAOYSA-N 476.574 2.616 0 50 JFAA COc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N(C)Cc2cnn(C)c2)C3)c1 299769105 JBJCUOFZXSLHLE-HNNXBMFYSA-N 453.524 2.541 0 50 JFAA Cc1n[nH]cc1-c1n[nH]c(=NC(=O)N2CCC(Cc3nc(-c4ccc(F)cn4)no3)CC2)s1 1875352446 HPKXSWFZJKVTNX-UHFFFAOYSA-N 469.506 2.729 0 50 JFAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)[C@@H](C)n2cncn2)C3)c2ccc(C)nc12 14534632 ZOYBSKRVUNZCDD-MRXNPFEDSA-N 458.522 2.655 0 50 JFAA Cc1nonc1CC(=O)N1CCc2c(cc(Cc3ccccc3F)c(=O)n2Cc2cccnc2)C1 14538860 ZBXVSFDUEAAZTE-UHFFFAOYSA-N 473.508 2.840 0 50 JFAA O=S(=O)(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)c1cccs1 14990628 QLESJIFZTPYMGK-UHFFFAOYSA-N 473.624 2.608 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)(c2ccccc2)C1=O 14998266 CQJDWMABGPIGEE-OXDZITPASA-N 489.616 2.968 0 50 JFAA O=C1N[C@@H](CC(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21 20149519 OVIIYDMTQOUANJ-GOTSBHOMSA-N 492.645 2.896 0 50 JFAA COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(CCc6ccc(OC)c(OC)c6)C(=O)[C@H]45)[C@H]3C2=O)cc1OC 239415388 UGZMPGJVXRAOPR-KZELUCBWSA-N 574.630 2.524 0 50 JFAA Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCN([C@H](C)c3ccccc3)C2)C1 245224940 IMGRHYGUGBKSGT-QMMLZNLJSA-N 460.600 2.644 0 50 JFAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1 245256103 NRKBAQAQGMKBGE-WKILWMFISA-N 465.522 2.804 0 50 JFAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 1875254624 DWMHOVWHMPCFIA-UHFFFAOYSA-N 456.458 2.589 0 50 JFAA CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1[nH]nc2ncc(Br)cc12 2325861939 DDEJSYHHTPOBQQ-UHFFFAOYSA-N 458.272 2.641 0 50 JFAA CC(C)(C)OC(=O)NCCn1cc(C(=O)O[C@H](C(N)=O)c2cccc(Br)c2)cn1 2325870863 SKXCLVHOBDUWSA-HNNXBMFYSA-N 467.320 2.554 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 2668101 GQKGBTMCBGSNOD-JKALPCAWSA-N 498.582 2.794 0 50 JFAA CCOC(=O)C1=C(CSc2nnc(C(F)F)n2N)N(CC)C(=O)N[C@H]1c1ccccc1 2732246 HQZUBJSVSAOWME-AWEZNQCLSA-N 452.487 2.625 0 50 JFAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCCc1nc(-c2ccncc2)n[nH]1 12196287 YHRYALRRQPFPMA-QHCPKHFHSA-N 452.946 2.851 0 50 JFAA COc1cc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)ccc1F 12245224 DJPIBLROMYUVHC-KRWDZBQOSA-N 453.518 2.740 0 50 JFAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)CCc3ccccn3)CC2=O)cc1 14740484 PEWDRAGLJDXGRB-VWLOTQADSA-N 474.561 2.874 0 50 JFAA COc1ccccc1-n1cc(CN2CC(=O)N(Cc3cccnc3)C[C@H](OCC3CC3)C2)cn1 14741288 FLKXCDPJTWPMCO-HSZRJFAPSA-N 461.566 2.916 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc(C)c1)CC2 299769787 VAGHFWMSILHIEZ-NRFANRHFSA-N 453.583 2.722 0 50 JFAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)CCCn1cncn1)C[C@H]32 1875242292 QXOSWSQAUPKGFF-AMGIVPHBSA-N 487.560 2.918 0 50 JFAA CCO[C@@H](C(=O)N1C[C@H](F)[C@H](NC(=O)c2c(C)ccc(F)c2Br)C1)[C@@H]1CCOC1 2325827324 BWKMKSHKKFTGJM-MJXUCMMTSA-N 475.330 2.617 0 50 JFAA O=C(COc1ccccc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 624701 INGPTEYTSABOBL-UHFFFAOYSA-N 459.549 2.849 0 50 JFAA aggregator COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2cc(Cl)ccc2OC)cc1OC 881352 HNMIEEHQGKNGEE-MRXNPFEDSA-N 498.985 2.856 0 50 JFAA Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C 2422874 MGOBSGMCSCNSMS-UHFFFAOYSA-N 473.533 2.799 0 50 JFAA O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(C(F)(F)F)c1 8611295 UIWWULKMPQIARK-UHFFFAOYSA-N 459.465 2.726 0 50 JFAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N(Cc2ccccc2)CC2CC2)c1OC 12386731 VMCIMWWTTDXLAK-JOCHJYFZSA-N 451.567 2.833 0 50 JFAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O 12451304 XWBPWZIMEASAFU-UHFFFAOYSA-N 464.566 2.667 0 50 JFAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)Cc2nonc2C)C3)c2ccc(C)nc12 14742362 XIXJSFXAWXNPRY-UHFFFAOYSA-N 459.506 2.736 0 50 JFAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCC(N3C[C@H](C)O[C@H](C)C3)CC1)C2 14746140 SXWKKAXKMQMXFL-VWPQPMDRSA-N 457.663 2.960 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2F)CC1 16474631 WQTYGGAPMCOUAO-UHFFFAOYSA-N 481.977 2.991 0 50 JFAA CC(C)CCn1cc(C(=O)NCC(C)C)c(=O)c(C(=O)N2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)c1 20600550 QBBOEABZDVBSAY-OYRHEFFESA-N 488.673 2.994 0 50 JFAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(-c3noc(=O)[nH]3)c2)C1=O 110640063 OZCWUJNCCSCGTF-DEOSSOPVSA-N 457.446 2.589 0 50 JFAA CCOC(=O)NCc1ccc(S(=O)(=O)NC(=O)c2ccn(-c3cc(C)ccc3OC)n2)cc1 920874431 MMNHZFNCJAGSCK-UHFFFAOYSA-N 472.523 2.554 0 50 JFAA NC(=O)c1ccc(S(=O)(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857699006 DUSJWOGCFRZPIB-JOCHJYFZSA-N 499.633 2.963 0 50 JFAA NCc1cn(-c2cccc(CNC(=O)N3CCC[C@H](c4n[nH]c(C5CCCCC5)n4)C3)c2)nn1 1875351290 QNODXNZSFDBOAQ-IBGZPJMESA-N 463.590 2.981 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c([C@@H]3CCCOC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387195 TUTQMXDZTLAQFE-OAQYLSRUSA-N 495.605 2.848 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1 1202313 UMDNMUJDJQQTGT-LUDQZLGDSA-N 494.569 2.824 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 6388935 KRNIMSFTYVIIHW-VZIOXZNFSA-N 493.585 2.991 0 50 JFAA O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccc(F)cc2)CC1 9407473 RXYYKIUGTNFEGY-UHFFFAOYSA-N 463.513 2.549 0 50 JFAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)c1ccc3c(c1)OCCO3)C2 12078317 ZZMTVMMHTOCYRY-UHFFFAOYSA-N 493.585 2.979 0 50 JFAA O=C(Cc1cccc(F)c1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12242877 YAVAPXBYILIOKW-BCHFMIIMSA-N 498.530 2.767 0 50 JFAA COc1cc(CC(=O)N2CCC3(CC[C@@H](CNC(=O)c4ccccn4)O3)CC2)cc(OC)c1OC 12279739 BPROHQPCFYGTJO-IBGZPJMESA-N 483.565 2.620 0 50 JFAA C[C@@H](CCC(=O)NCC(=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 118912648 RFDAIACWWDREDC-BMTOSERBSA-N 465.631 2.565 0 50 JFAA biogenic,in-man C[C@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 253388506 PGXJGSHBNPNMPF-BJLQDIEVSA-N 475.586 2.904 0 50 JFAA O=C(CN1CCOC1=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952864789 QKAQBUAWHJTMHM-UHFFFAOYSA-N 463.534 2.755 0 50 JFAA C[C@H](Cc1cccc(Br)c1)NC(=O)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819561 JBSIFRCRQXAZLE-OAHLLOKOSA-N 476.346 2.620 0 50 JFAA O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cnn(-c3ccc(Cl)c(F)c3)c2)CC1 2325819951 WBPVOVUEBKFQLE-UHFFFAOYSA-N 466.897 2.951 0 50 JFAA CCCNC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)cnn1C 2794047 CYKASZZNZSPVFE-UHFFFAOYSA-N 488.397 2.904 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1 2837146 QBORGYCDTYSQCL-UHFFFAOYSA-N 457.508 2.623 0 50 JFAA C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(CN3CCCCC3)s1)CC2 11872046 BSHGREKBRMYPCM-LJQANCHMSA-N 486.686 2.988 0 50 JFAA Cc1ccnn1CCC(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 14539934 GYRRGTZGAFAIAD-UHFFFAOYSA-N 497.603 2.931 0 50 JFAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@@H]2CC=CCC2)C1 14541005 LTRFKBLMJJGEQT-PKTZIBPZSA-N 455.599 2.510 0 50 JFAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(C)n1)CC2 14995937 NKEVPURSAWKIOW-UHFFFAOYSA-N 462.550 2.557 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1coc3ccccc3c1=O)CC2 20598719 MZTLPLFGQXDSFJ-LJQANCHMSA-N 494.544 2.748 0 50 JFAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2[C@@H]2CCCCNC2=O)cc1 22358460 YVGHTFSLAMSKNA-WOJBJXKFSA-N 466.563 2.695 0 50 JFAA COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1 144562400 DWHXUGDWKAIASB-CQSZACIVSA-N 463.473 2.613 0 50 JFAA in-vitro CN1Cc2ccccc2C[C@@H]1C(=O)N1CCC2(CC1)C[C@H]2C(=O)Nc1cccc(N2CCNC2=O)c1 257372102 AQTDKFKEJHCTNB-BJKOFHAPSA-N 487.604 2.840 0 50 JFAA O=S1(=O)NC=Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc4nc(O)[nH]c4c3)cc21 2325851605 DRQOQQBZFPZKOV-UHFFFAOYSA-N 483.531 2.616 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCC[C@@H](C)C4)C3)c2C1=O 11912529 DLXVYNUKMWUHMT-WBVHZDCISA-N 451.527 2.649 0 50 JFAA O=C(Cc1cccs1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11912688 OAVGYUCCVBCSJE-KOSHJBKYSA-N 468.579 2.551 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)NC[C@@H]2CCCO2)c1 12282736 USUKLOXCHDETHX-IBGZPJMESA-N 455.555 2.590 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1 12561773 HKWKVIZLTQZPKI-UHFFFAOYSA-N 458.580 2.568 0 50 JFAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 230022678 VWQFHLSYXDDIMQ-YDLHNXBPSA-N 465.893 2.558 0 50 JFAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 247859778 VWQFHLSYXDDIMQ-IPRDPGLQSA-N 465.893 2.558 0 50 JFAA COc1ccc(OC)c(-c2ccc(C(=O)N3CCCC[C@@H]3CO)c(N3CCN(C)CC3)n2)c1 299758827 QGUGRFYXJIGRRZ-GOSISDBHSA-N 454.571 2.505 0 50 JFAA Cc1ccc2nc(O)cc(C(=O)N3CCCNC(=O)c4cc(Cl)ccc4OCCNC(=O)C3)c2c1 1857726004 DXCKDJGHBHYKTF-UHFFFAOYSA-N 496.951 2.673 0 50 JFAA COCC[C@@H](C)C(=O)NS(=O)(=O)c1cc(C(=O)N2CC[C@@H](Cc3nccs3)C2)c(Cl)o1 1875342424 QUBARDUUOAOVKV-OLZOCXBDSA-N 490.003 2.572 0 50 JFAA O=C(c1nnn(-c2ccccc2)n1)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 1875352722 BOQOUYABRKFZEE-UHFFFAOYSA-N 475.513 2.535 0 50 JFAA O=C(Nc1cc2c(O)ncnc2cc1F)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 2325723354 NZBMPKFRTARRNE-UHFFFAOYSA-N 466.441 2.792 0 50 JFAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)Nc4nc(C5CCC5)cs4)cc3C2=O)C(=O)N1 2325896301 VVHCLOKGDLSJAP-SFHVURJKSA-N 495.561 2.566 0 50 JFAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1049259 RNENSKCDULKSMR-UHFFFAOYSA-N 463.515 2.742 0 50 JFAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1n[nH]cc1I 2760868 WEHOTDAAORHVES-UHFFFAOYSA-N 474.324 2.831 0 50 JFAA COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC 4077622 VKZNLKXYXKGBOP-UHFFFAOYSA-N 462.553 2.529 0 50 JFAA O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCCN1CCCC1=O 9820930 AVFPOOXFBKJKIH-UHFFFAOYSA-N 457.534 2.528 0 50 JFAA COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(N)=O 12462240 RYSHGEHWIZMYQX-VXLYETTFSA-N 469.519 2.851 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2cccc(O)c2)CC(=O)N(CCc2ccccc2)C1 14531719 CIHHFQFZUIWOEQ-XMMPIXPASA-N 453.583 2.533 0 50 JFAA COc1cccc(CNc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)N(C)C)c2)c1 14741329 CKSKEHOSOLMFGT-UHFFFAOYSA-N 471.583 2.574 0 50 JFAA O=C(NCCn1ccnc1)c1cc(NCCc2ccccc2)cc(S(=O)(=O)N2CCCC2)c1 14741400 FZQZBZRQWDSLHU-UHFFFAOYSA-N 467.595 2.752 0 50 JFAA COc1ccccc1OCC(=O)N1CCc2c(c(C(=O)NC3CC3)nn2CCc2scnc2C)C1 14750948 TWCBXKUVZGEFJZ-UHFFFAOYSA-N 495.605 2.755 0 50 JFAA Cc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H](C5=Cc6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)c1 138271508 HLKYYESPTLHTQY-KWPJPLIHSA-N 467.572 2.882 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)cc1 1459156 NXPRZTWRVDIOFB-UHFFFAOYSA-N 452.598 2.589 0 50 JFAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCCN3CCNC3=O)c2n1Cc1ccccc1 11911801 JQISWUNJILYIMS-UHFFFAOYSA-N 462.554 2.743 0 50 JFAA CCCC(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCc1nc(C(=O)OCC)cs1)C2 12218743 CTJVDSNXLGKMLP-LLVKDONJSA-N 464.569 2.619 0 50 JFAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccncc3)cc(-c3ccccc3)c2)CC1 14533561 BXNZMAPFOMAGGG-UHFFFAOYSA-N 464.591 2.657 0 50 JFAA Cc1noc(C)c1CO[C@@H]1CN(Cc2cccn2-c2ncccn2)CC(=O)N(CC(C)C)C1 14542097 GFPUOZITACGOCZ-OAQYLSRUSA-N 452.559 2.758 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)NCCN2CCCC2)c1 14953442 VUKCXTGAJGANEZ-UHFFFAOYSA-N 468.598 2.507 0 50 JFAA Cc1nc(N2CCC(C(=O)N(C)CC[C@@H]3CCCCO3)CC2)nc2cc(S(C)(=O)=O)ccc12 14987189 CXYUKEWADSZBNX-IBGZPJMESA-N 474.627 2.976 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15002903 WJIBWAYFDZPGAL-KCWPFWIISA-N 492.576 2.793 0 50 JFAA CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1 16713577 ININILNIEUCOEP-QFVBLGFASA-N 496.560 2.963 0 50 JFAA COc1cc(CC(=O)N(C)C)c(Cc2cc(OC)c(OC)cc2CC(=O)N(C)C)cc1OC 22023059 GRFALSFMTDIYJJ-UHFFFAOYSA-N 458.555 2.573 0 50 JFAA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239222110 UJOSZOXREULCJG-MAKYCWLISA-N 458.308 2.617 0 50 JFAA CC(C)[C@H](C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1)n1nnc(-c2ccccc2)n1 920584242 LUNLHZPYZHSFCM-GOSISDBHSA-N 463.477 2.931 0 50 JFAA CC(C)c1ccc(CN(C2CC2)S(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325898963 GUVQPOINWQNQLZ-QFIPXVFZSA-N 495.601 2.924 0 50 JFAA COCCn1c(S)nc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O 3051883 FVGUBOJXXQHXGK-UHFFFAOYSA-N 458.971 2.947 0 50 JFAA COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n32)c1 3770548 LKSGEOQMCKUBFH-SADKCHQCSA-N 489.553 2.518 0 50 JFAA O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)NCc1cnn(-c2cccc(F)c2)c1 11783029 KBRIQPTWKDBQNS-UHFFFAOYSA-N 462.485 2.932 0 50 JFAA COC(=O)[C@H]1CCCCN1C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O 15000345 WEOUHVDAJLFCIG-CJFMBICVSA-N 456.539 2.579 0 50 JFAA O=C(/C=C/c1ccccc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 15006298 QTNIEESGAXGHPE-OZADSDKXSA-N 474.561 2.960 0 50 JFAA CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n12 390834888 LZNSQADIXDQQRT-PISOBWGUSA-N 456.527 2.665 0 50 JFAA COC(=O)Cn1c(=O)c(NC(=O)c2ccccc2F)cc2c(=Nc3ccc(OC)cc3)nc[nH]c21 390834958 WSDUMHCNVLMNJO-UHFFFAOYSA-N 477.452 2.530 0 50 JFAA CCOC(=O)c1cc(NC(=O)N2CCN(C3CCC(C)CC3)CC2)cc(S(C)(=O)=O)c1 1476234419 JVXYZFHBUPESKL-UHFFFAOYSA-N 451.589 2.995 0 50 JFAA CS(=O)(=O)c1cccc(-n2cc(CCCNC(=O)COc3cccc4ccccc34)nn2)c1 1875337735 DNIFBQSOLFQKTA-UHFFFAOYSA-N 464.547 2.952 0 50 JFAA COc1ccc2c(c1)OCCN(c1cc(C(=O)N[C@H]3CC[C@H](C(=O)N(C)C)CC3)ccn1)C2 2325825452 QGUDXKBOSNQMQD-IRJFHVNHSA-N 452.555 2.866 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)CC1 912537 ARJMYQKAPYHSNP-UHFFFAOYSA-N 459.568 2.799 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCC(C)C)sc2c1CCN(C(=O)Cc1ccccc1OC)C2 12328840 QJGBSIPYXIXXDE-UHFFFAOYSA-N 494.635 2.995 0 50 JFAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)[C@H]1CCCO1)CC2 14531073 LBSXWRLJOQGISS-HSZRJFAPSA-N 459.550 2.515 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)C(=O)CC(C)C)CC2)C1=O 14989826 TZIBMRVVNHGLQS-XMMPIXPASA-N 477.989 2.673 0 50 JFAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3cc[nH]n3)[C@@H]21 253394719 AFNNWJWAGPUYJL-JOCHJYFZSA-N 461.478 2.961 0 50 JFAA biogenic O=C1CC[C@H](NC(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)[C@H]([C@@H]2CCCO2)N1 2325878078 DGHOWDCUQNMLGT-JAXLGGSGSA-N 451.527 2.956 0 50 JFAA COc1ccc(-n2c(CNC(=O)CN3C[C@@H](c4ccccc4)CC3=O)nnc2SC)cc1 12152807 YTRQIPLQYUXXDM-KRWDZBQOSA-N 451.552 2.630 0 50 JFAA COc1ccccc1N1CCN(C(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 12380480 DCXBKVFMRSGKKK-MRXNPFEDSA-N 451.976 2.852 0 50 JFAA O=C(C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCCCCc1nnc2ccccn12 223225764 GRJAVHYDCBQUNP-OAQYLSRUSA-N 487.564 2.593 0 50 JFAA COc1ccc([C@@H]2CCCN2CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 252458332 AKAKWSWTQSFPHA-SQJMNOBHSA-N 450.539 2.807 0 50 JFAA COC(=O)c1cnc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cn1 1857740830 OMRBHMQQLFCKBG-FQEVSTJZSA-N 452.555 2.975 0 50 JFAA CC1CCN(S(=O)(=O)Cc2ccccc2CNC(=O)CNC(=O)N2CCc3ccccc3C2)CC1 1875342408 PXLIQSIEZGJXFE-UHFFFAOYSA-N 498.649 2.632 0 50 JFAA CO[C@@H]1C[C@H](CNC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)N(c2cncc(C)n2)C1 1875351461 WXWZNQRJEMTHJB-IAGOWNOFSA-N 484.557 2.586 0 50 JFAA COC(=O)c1ccc(CNC(=O)C[C@H](c2ccc(OC)cc2)c2c(O)nc3ccccn3c2=O)o1 2049512030 NPNLOLQKSNUULE-GOSISDBHSA-N 477.473 2.627 0 50 JFAA Cc1cccc(Cc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1 705295 VFZYLPBIMGEGFQ-UHFFFAOYSA-N 458.565 2.711 0 50 JFAA COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cccs1 2390632 JFZFRMFQXHKPAN-LVSKKATPSA-N 454.573 2.795 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN([C@@H](C)Cc2ccc(O)c(OC)c2)CC3)CC1 11997553 KMSQDEMPCWLJJH-AZUAARDMSA-N 459.587 2.735 0 50 JFAA O=C([C@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1 12152098 JYOZKRVYIZVZQU-HSZRJFAPSA-N 490.947 2.913 0 50 JFAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N2CCC(N4CCOCC4)CC2)C3)c1 14991914 QXXZMXNYMFJFJF-SFHVURJKSA-N 482.606 2.772 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1 16193555 IJAJSJGJVAVOMP-UHFFFAOYSA-N 462.543 2.818 0 50 JFAA CN1CCN(c2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 65362662 WLKXSWJHTNJMMH-OAQYLSRUSA-N 463.003 2.884 0 50 JFAA CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)cc2C1=O 170520179 AACXRNBZWHZICS-GFCCVEGCSA-N 489.513 2.981 0 50 JFAA COC(=O)C[C@H](c1ccccc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225414930 AVQVHWUIBNOFEC-SLYNCCJLSA-N 476.529 2.821 0 50 JFAA biogenic O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 239425969 VODJFQRTEAQHSN-HQZFTIDCSA-N 499.614 2.950 0 50 JFAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@@H](C(=O)Nc3ccccc3)[C@@H]2C1=O 245312810 XJJNJJJWRUFWRO-OLKYXYMISA-N 494.507 2.991 0 50 JFAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3ncc[nH]3)[C@H]21 253399448 CXSYJUFQVSXDIX-NRFANRHFSA-N 461.478 2.961 0 50 JFAA biogenic COC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 1775975724 KPTABTARAGRQMZ-MOPGFXCFSA-N 467.994 2.695 0 50 JFAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2C1=O 2297340 JCTDAGZZJXJRLD-GFCCVEGCSA-N 456.505 2.567 0 50 JFAA COc1ccc(CCN[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 13601692 DXAJCCQWIIKAGY-QGZVFWFLSA-N 450.276 2.764 0 50 JFAA CC[C@H](C)n1cc(C(=O)NCC(C)(C)N2CCOCC2)c(=O)c(C(=O)N2CCCCCC2)c1 19795210 YMMQLXBCTSNSKV-IBGZPJMESA-N 460.619 2.676 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)sc(C)c1C 247833141 LZUHYDOVCBGFSW-YQCHORPJSA-N 465.531 2.583 0 50 JFAA N=c1nc([C@@H]2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)cc[nH]1 1875327119 RKSWDZVFYUUFBD-OAHLLOKOSA-N 473.505 2.988 0 50 JFAA CCC(=O)N1CC[C@@H](Nc2ncc(S(=O)(=O)N[C@@]3(C)CCc4ccccc43)cc2OC)C1 2325823311 NKHVVKBVNSMUIZ-HXOBKFHXSA-N 458.584 2.653 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc(F)cc2Cl)CC1=O 14543608 XTSORAAQAHHLEY-LJQANCHMSA-N 492.931 2.921 0 50 JFAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)Cc1cccnc1)CC2 14746728 OVTBCGZGZBCICE-UHFFFAOYSA-N 450.568 2.544 0 50 JFAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCCCC1 245256122 NWOJHVQMWGEADX-IYARVYRRSA-N 470.035 2.944 0 50 JFAA CS(=O)(=O)N1CCC[C@H](c2nnc3sc(COc4ccc(Br)cc4)nn23)C1 951726908 PUTWOLCYKDTYBW-NSHDSACASA-N 472.390 2.666 0 50 JFAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccc(F)cc1Cl)CCCC(=O)NCCO2 1857699365 SKZPMGJBQGKPAG-UHFFFAOYSA-N 461.921 2.949 0 50 JFAA O=C(CSCc1cn([C@H](Cc2ccccc2)C(=O)O)nn1)NCc1cccc(Cn2cccn2)c1 1875355263 FNJYQELQSJLTTJ-HSZRJFAPSA-N 490.589 2.941 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)N(C)c4ccccc43)cc2)nc(OC)n1 8695397 QMBAHOIOGVYYED-GHRIWEEISA-N 467.507 2.724 0 50 JFAA O=C1N[C@](c2ccccn2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C(=O)N1C[C@@H]1CCCO1 11787294 NNNRQMUCWWPLJK-DWACAAAGSA-N 488.588 2.978 0 50 JFAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(CCc2ccccc2)C1 14542677 WVVXQHRCUPYCQE-ILBGXUMGSA-N 451.611 2.824 0 50 JFAA O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19866076 AEFMNEBWJGCVNR-UHFFFAOYSA-N 471.579 2.548 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1cc3c(cc1Cl)OCO3)CC2 20211211 BCTDTZWQJDANEC-UHFFFAOYSA-N 459.930 2.533 0 50 JFAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(N4C(=O)CNC4=O)c3)C2)c1 1460063166 XSUGNFPIHCBFPD-MRXNPFEDSA-N 452.486 2.990 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCS(=O)(=O)c3ccc(F)cc3)CCSCC2)o1 1776111253 IXORANURGZCRBO-UHFFFAOYSA-N 469.556 2.538 0 50 JFAA O=C1CN(C(=O)CCCOc2ccccc2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857688883 VVAQMMNIPRAKOT-UHFFFAOYSA-N 473.957 2.656 0 50 JFAA CCOC(=O)c1ccc2nc(NC(=O)CSC3=NC(=O)[C@H](c4ccccc4)C(=O)N3)sc2c1 8854082 GIERRJVQQQJDIC-UHFFFAOYSA-N 482.543 2.941 0 50 JFAA CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CC(=O)c3sc(NC(=O)c4ccoc4C)nc3C2)C1 12056557 JVXNEOGLPQKWEQ-UONOGXRCSA-N 459.524 2.844 0 50 JFAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)c1cccc(N3CCCC3=O)c1)CC2 14742273 JMKYMTFWGUHHOY-UHFFFAOYSA-N 498.587 2.943 0 50 JFAA O[C@@H](COc1ccccc1Cl)CN1CCN(C[C@@H](O)COc2ccccc2Cl)CC1 20150293 WFOUUWQZTHAZJG-QZTJIDSGSA-N 455.382 2.791 0 50 JFAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3sc(-c4ccccc4)nc3C)CC2)n1 65365168 JZNGELDGVHJDJE-UHFFFAOYSA-N 477.638 2.931 0 50 JFAA Cn1cc(CC(=O)N2CCc3ncn4c3[C@@H]2c2cccc(c2)OCCCNC(=O)C4)c2ccccc21 1775978570 FJRPKTCZZLYACD-MHZLTWQESA-N 483.572 2.990 0 50 JFAA COC(=O)COc1c(C)cc(C(=O)N2CCc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cc1C 1875312969 LFKIQVJLBHARJS-UHFFFAOYSA-N 496.545 2.649 0 50 JFAA O=C(CCOc1ccc(Cl)cc1)N1CCO[C@@H](Cn2cc([C@H](O)Cc3ccccc3)nn2)C1 1875333789 LUHPOMOZNGJQIQ-FYYLOGMGSA-N 470.957 2.904 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c(c1)nc(C1CCC1)n2C 11912023 BGLXKNDFZDEDLF-UHFFFAOYSA-N 462.554 2.783 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(CCCC(F)(F)F)CC2 12244327 BIGUCRJBHLRGBC-UHFFFAOYSA-N 470.492 2.581 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cc4c(cc2Cl)OCO4)CC3)cc1 12278786 DGRDNCQOKXHYID-UHFFFAOYSA-N 483.956 2.700 0 50 JFAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@H](CCSC)NC(C)=O)CC1 12387642 KWNYRXDRHXVGNI-FQEVSTJZSA-N 450.601 2.667 0 50 JFAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CCN(C(C)C)CC4)c3C)n2)c1 64031782 NKGMEXHTHFLRKE-UHFFFAOYSA-N 450.543 2.821 0 50 JFAA CCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Br 143032285 XCBGSNNUPRHJGR-IBGZPJMESA-N 481.387 2.978 0 50 JFAA CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1 263616692 KBEQCCJYVCRSTC-MRXNPFEDSA-N 453.568 2.867 0 50 JFAA COc1ccc(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)cn1 888104075 ZUQUIHDMTNFHAF-AWEZNQCLSA-N 467.501 2.502 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@]4(Cc5ccc(Cl)cc5)CCOC4)ccc3C2=O)C(=O)N1 2325897736 GFPCODBAVKKPJL-NLFFAJNJSA-N 496.951 2.624 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 893993 RACKIEJNBCPLDJ-UHFFFAOYSA-N 489.594 2.890 0 50 JFAA CCN(CC)S(=O)(=O)c1cccc(C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1 2865248 XFLSWJUVBVPFJH-UHFFFAOYSA-N 452.598 2.979 0 50 JFAA Cc1ccccc1C[C@@]1(C2CCN(C(=O)C3(C)CC3)CC2)NC(=O)N(CCCN(C)C)C1=O 11783473 BYPBAAWCPQXACN-SANMLTNESA-N 454.615 2.819 0 50 JFAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1)[C@H]1CCOC1 11790545 NZMTVVXTOVFQPI-IBGZPJMESA-N 463.513 2.949 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)C1=O 11963280 ZKIMYOIBQHRUCV-YIXXDRMTSA-N 495.551 2.548 0 50 JFAA O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1ccccc1OC(F)F)CC2 14536256 SUKQNHINTLTOCN-UHFFFAOYSA-N 456.493 2.965 0 50 JFAA O=C1C[C@@H](C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)c2ccccc21 14732074 ALYYGRUYAODTNW-GOSISDBHSA-N 475.574 2.935 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3c(c1)OCO3)CC2 14745261 PUQBCDFFGVVCMO-UHFFFAOYSA-N 466.538 2.646 0 50 JFAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H](C)N2CCOCC2)O3)c1 14967469 QOEQVRJIXUSKBM-MGPUTAFESA-N 458.942 2.934 0 50 JFAA Cc1csc(SCC(=O)N2CCc3c(cnc(C)c3CNC(=O)CN3CCCCC3)C2)n1 14979760 XTRCAYRZECAUDA-UHFFFAOYSA-N 473.668 2.934 0 50 JFAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN1CCN(c2ccccn2)CC1 14987407 VCJXNEUDNOQPSL-UHFFFAOYSA-N 472.549 2.618 0 50 JFAA CSCC[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18178330 YBBVPROTJAXFJH-XNOWSJKESA-N 476.598 2.859 0 50 JFAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1 238901748 MKXYAQWMYZNEGM-DPQYUUDASA-N 470.572 2.693 0 50 JFAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CCN(c2cnccn2)CC1 299770280 PBSPSINKPXJOTF-SANMLTNESA-N 479.556 2.684 0 50 JFAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC[C@H]1C(=O)Nc1cccc(C[C@H](N)C(=O)O)c1 1875305683 YBHIQQDDSRUCQT-OALUTQOASA-N 491.997 2.992 0 50 JFAA O=S(=O)(c1cc2nc(O)[nH]c2cc1Br)N1Cc2cnn(-c3ccccc3)c2C1 1875324413 XOGTVKOWOLKQJL-UHFFFAOYSA-N 460.313 2.921 0 50 JFAA CO[C@H](C)C(=O)N1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3F)c2C(C)(C)C)CC1 2325827778 QHPXJKCOPSOXLC-CYBMUJFWSA-N 451.930 2.677 0 50 JFAA CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 622289 RUOHTOBKKIOHCD-UHFFFAOYSA-N 495.623 2.665 0 50 JFAA NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 1787027 AAJAGVZEIVARFH-OAHLLOKOSA-N 495.841 2.676 0 50 JFAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 226410108 NLCOBXVNIUNOCV-NDBYEHHHSA-N 450.494 2.665 0 50 JFAA CCOc1ccc2nc(N3CCC[C@@H](N4CCC(N5CCNC(=O)CC5)CC4)CC3)nc(C)c2c1 299801150 YUGROUXBWWASBG-OAQYLSRUSA-N 480.657 2.982 0 50 JFAA O=C1COc2cc(NC(=O)[C@H]3C[C@@H]3C(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)c(Cl)cc2N1 2325730490 VFYXRAJPNZPCGH-IUCAKERBSA-N 491.287 2.869 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1 625789 GDAJWKBPQVKPGR-SADKCHQCSA-N 473.554 2.535 0 50 JFAA COc1cc(OC)c(C2=NO[C@H](C(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1Cl 1059896 PCZLBUNMONYPST-NRFANRHFSA-N 475.904 2.974 0 50 JFAA CC(=O)NCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14744728 VSQFGHGXJQGDNP-BJKOFHAPSA-N 462.594 2.504 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(Br)cc2)cc1 19811997 OWDGFSNJYBCBBI-UHFFFAOYSA-N 466.401 2.727 0 50 JFAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C)sc(C(N)=O)c1C 20168071 XJWWQJKBVHMFFH-UHFFFAOYSA-N 459.553 2.858 0 50 JFAA CCOc1ccc(-c2cc(C(=O)N=c3cc(C)[nH]n3[C@H]3CCS(=O)(=O)C3)no2)cc1OCC 334158363 JDDLMEXJUPKSBC-INIZCTEOSA-N 474.539 2.678 0 50 JFAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2ccc(OCc3nccn3C)c(OC)c2)c1=O 824396634 ZBVDJEMVDLSYJF-IBGZPJMESA-N 499.564 2.915 0 50 JFAA biogenic CC(C)S(=O)(=O)N1CC[C@@H](NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)[C@@H](C)C1 1875313310 OMGUQVJMHLMNGN-QFBILLFUSA-N 476.565 2.986 0 50 JFAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CS(N)(=O)=O)C3)c12 1875318565 TXVFIUWDAJIMND-LBPRGKRZSA-N 468.457 2.968 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 622847 IGCZMBBUSGRFMN-VLOXRPPESA-N 464.543 2.816 0 50 JFAA CC(=O)Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1 4058401 ZNGOUZYTUNWIOE-UHFFFAOYSA-N 489.576 2.871 0 50 JFAA COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(C(=O)[C@@H](C)c1ccccc1)CC2 11791073 YLQKHIPMRKSKEO-SFHVURJKSA-N 461.518 2.797 0 50 JFAA CN(C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(CO)o3)CC2)C1=O 11909054 SFPXGIPSVLLBCQ-AREMUKBSSA-N 486.588 2.608 0 50 JFAA CN(CCO)C(=O)COc1ccc(-c2ccccc2)cc1CN1CCC(c2nncn2C)CC1 11967944 RKYYLKZCXPPJSS-UHFFFAOYSA-N 463.582 2.691 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cnccn3)C2)c1 14542016 WCWPQIFHYHGOFH-QHCPKHFHSA-N 460.534 2.598 0 50 JFAA Cc1cc(C)n(CCNC(=O)c2cc(NS(C)(=O)=O)cc3ncn(CCc4ccccc4)c23)n1 14982359 ZVOOJAUCMLZKBR-UHFFFAOYSA-N 480.594 2.894 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc3nsnc3c1)CC2 15006875 UXHLMVASXZPWHS-KRWDZBQOSA-N 484.578 2.646 0 50 JFAA C[C@H](NC(=O)Nc1cccc(CN2C(=O)CNC2=O)c1)c1ccc(N2CCCOC2=O)cc1 1465292317 HIKUTJMJDWPQLH-HNNXBMFYSA-N 451.483 2.968 0 50 JFAA OC[C@@H](CN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1)Cc1ccc(Br)cc1 1875362472 GXVXQCKCYLKSPS-QGZVFWFLSA-N 461.408 2.520 0 50 JFAA O=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 2325820257 KGDICIFJDHEIBN-GDBMZVCRSA-N 459.395 2.610 0 50 JFAA Cc1ccc(N(CCO)S(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1 683813 XEZKZKYUYOEALI-UHFFFAOYSA-N 471.560 2.744 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1 9971455 JNELKRYOLDODDJ-UHFFFAOYSA-N 468.597 2.669 0 50 JFAA Cn1c(C2CCC2)nc2cc(C(=O)N3CCN(c4cnccn4)CC3)cc(NC(=O)[C@@H]3CCCO3)c21 14991797 YANZHZONGZUNSX-NRFANRHFSA-N 489.580 2.711 0 50 JFAA O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Br)c1 19733003 SFDDMJQUNNIHKP-GOSISDBHSA-N 472.339 2.628 0 50 JFAA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239433262 XKYPHGACOFNKJF-HSXSFOCCSA-N 462.287 2.671 0 50 JFAA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 257372906 YTQVCBMLJUWKIU-WPUDMRRVSA-N 474.598 2.729 0 50 JFAA CC(C)c1nc(O)ccc1C(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875240138 JNKNTZARQHBGHX-FQEVSTJZSA-N 466.582 2.943 0 50 JFAA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Br)c1)[C@@H]1C(=O)c3ccccc3C1=N2 4175656 XOQZTAPCRBYCKW-HOTGVXAUSA-N 450.292 2.925 0 50 JFAA CO[C@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1 14541519 PCXWCJPZTUNWDH-QHCPKHFHSA-N 467.541 2.805 0 50 JFAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)c1=O 14963655 VPPSQIAQABHIBK-OYRHEFFESA-N 488.673 2.994 0 50 JFAA COc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 14991006 NKTFIJFBPAAJRS-QUCCMNQESA-N 460.460 2.833 0 50 JFAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1cccc(C(F)(F)F)c1 16475375 VIBMHJDWCWKCCW-UHFFFAOYSA-N 485.528 2.992 0 50 JFAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCC([C@H](C)N3CCOCC3)CC2)c1=O 20906171 LJJGTESLFSAGGP-FQEVSTJZSA-N 486.657 2.751 0 50 JFAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1Cc1ccc(F)cc1)[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@H]31 239439310 ZTCYOHJEFFIATK-BGJURXJTSA-N 462.452 2.683 0 50 JFAA COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 247839920 NLYNCULRKPQSJD-QRQLOZEOSA-N 452.548 2.559 0 50 JFAA COc1ccc(CCN2C[C@H](C(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)CC2=O)cc1OC 299754350 CBTONCXVHJOHKF-VSKRKVRLSA-N 457.615 2.818 0 50 JFAA biogenic O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCO[C@@H](c2ccccc2Cl)C1 1875255400 VDHXHVMAUOQQOH-HXUWFJFHSA-N 479.986 2.644 0 50 JFAA CO[C@H](C(=O)N1CC(N(C)C(=O)c2cnn(-c3ccc(Cl)c(Cl)c3)c2)C1)[C@H]1CCOC1 2325828546 KGODBUZDTYHNCZ-DJJJIMSYSA-N 467.353 2.513 0 50 JFAA O=C1C[C@H](C(=O)N[C@H](CO)Cc2ccc(I)cc2)c2ccc(F)cc2N1 2325850067 KXGOGHYBSMYLEL-HOCLYGCPSA-N 468.266 2.576 0 50 JFAA Cc1ccc(NS(=O)(=O)CCNC(=O)N=c2ccn(-c3ccccc3Cl)[nH]2)cc1F 2325852531 JWGGVPCDAXNDKK-UHFFFAOYSA-N 451.911 2.959 0 50 JFAA CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 654054 IINOHPNYLWGDOA-UHFFFAOYSA-N 450.582 2.861 0 50 JFAA O=S(=O)(c1cc(I)cc(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F 2845658 LLVSGIVKTAVPFA-UHFFFAOYSA-N 468.134 2.878 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)NCc2cccc(OC)c2OC)(c2ccccc2C)C1=O 12054241 WQSWPZWCZAQHKT-SANMLTNESA-N 468.550 2.752 0 50 JFAA CC[C@@H](C)C(=O)C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12154924 GLTRHNXPNZJMTF-GYCJOSAFSA-N 468.579 2.944 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N(C)c1ccccc1)c(=O)n2-c1ccccc1 20219936 AELJSNCBRICHJC-UHFFFAOYSA-N 484.512 2.874 0 50 JFAA Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1 65362439 AWZIUFPXMVLUIH-UHFFFAOYSA-N 450.465 2.995 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccccc1 226877595 QQGOJYFENLCKKY-SUWCGCSTSA-N 452.308 2.880 0 50 JFAA CCN(CC)C(=O)c1cn([C@H]2CC[C@@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)nn1 244795890 RPGVRAFRWFDDOD-CALCHBBNSA-N 459.547 2.700 0 50 JFAA COC(=O)C[C@@H](c1c(C)nn(-c2ccccn2)c1C)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089759 FQSJDSIRMZQWQN-IBGZPJMESA-N 476.537 2.721 0 50 JFAA CN1CCCOc2cccc(c2)[C@@H]2N(C(=O)C3CC3)CC[C@]23C(=O)N(CC1=O)c1ccccc13 952868481 QCFGACFERLRGKG-RPLLCQBOSA-N 459.546 2.896 0 50 JFAA CO[C@H](C)Cn1c(CNC(=O)c2cccs2)nnc1N1CC[C@@H](CN(C)C(=O)OC(C)(C)C)C1 1697124751 NGYVAUQNHQIHEC-SJORKVTESA-N 492.646 2.998 0 50 JFAA CNS(=O)(=O)c1cc(C(=O)N[C@@H](c2ccccc2)c2cccc(S(C)(=O)=O)c2)ccc1F 1875330993 KUHINMZPWHESHX-NRFANRHFSA-N 476.551 2.657 0 50 JFAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)/C=C/c4ccccn4)CC3)C2=O)cc1 12182752 IZOTYPRVCMVRJA-MUNMYPBESA-N 462.550 2.895 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 12190559 KOMGYPJRKIFAJF-NRFANRHFSA-N 451.523 2.671 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)[C@@H](C)c2nc(C)cs2)(c2ccccc2OC)C1=O 14879899 GRIKDDVQAQCMNX-HJPURHCSSA-N 459.568 2.713 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(Cl)c1)CC2 14961207 NNPWPESSHBOZRS-FQEVSTJZSA-N 487.984 2.736 0 50 JFAA CCOc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1 19813177 JGRACBRETCYGFY-UHFFFAOYSA-N 463.625 2.777 0 50 JFAA O=C1CC[C@H](C(=O)NCc2nnc3n2CCN(Cc2cccc(Oc4ccc(Cl)cc4)c2)CC3)N1 20994479 IDQLONHMXIGOOC-OAQYLSRUSA-N 494.983 2.677 0 50 JFAA CCOc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(=O)(=O)CC)c1 170618415 TYMQNXXLPBREOU-FQEVSTJZSA-N 451.570 2.958 0 50 JFAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCCc2c[nH]c3ccccc23)n1 409413660 PWTLCEGOVJYGSK-LJQANCHMSA-N 457.494 2.541 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 409415288 ZBYYTIDQSBSCBV-VABKMULXSA-N 470.614 2.627 0 50 JFAA NC(=O)c1ccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)cc1 1857709706 MOIIIFPBODJZCY-OAQYLSRUSA-N 485.606 2.573 0 50 JFAA Cc1cc(=O)c(C(=O)N2CC[C@](CN)(C3CCOCC3)C2)nn1-c1ccccc1C(F)(F)F 1875316000 QCDHKOWMYLOMAC-JOCHJYFZSA-N 464.488 2.777 0 50 JFAA CNC(=O)CN(C[C@@H]1CC(=O)N(C)[C@H]1c1ccncc1)C(=O)c1ccc(-c2cccs2)o1 1875380709 XFRWVPYNVHUUOO-AOMKIAJQSA-N 452.536 2.811 0 50 JFAA Cc1nn(CCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1Cl 2794125 BTABXFZTTFDLAF-UHFFFAOYSA-N 495.816 2.993 0 50 JFAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)N1C(=O)c2ccccc2C1=O 9290418 DSGIHECQHOPGKM-LBPRGKRZSA-N 456.505 2.567 0 50 JFAA COc1ccc(OC)c(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)c1 12446340 DIAXXECDZFUDFU-UHFFFAOYSA-N 460.490 2.820 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)Cc3cscn3)CC2)C1=O 14988153 QPNBZRNFHNERGE-HSZRJFAPSA-N 491.013 2.757 0 50 JFAA Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1 49694164 WXGVUXIMTOUZLU-JICACKBISA-N 466.991 2.886 0 50 JFAA COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1OC 100059914 UXGDUWVETQYTKV-HXUWFJFHSA-N 457.958 2.849 0 50 JFAA CC(C)NS(=O)(=O)Cc1ccc(CNc2ncnc3c2c(Br)nn3C)cc1 110853824 AWRHWMPUVNPWSG-UHFFFAOYSA-N 453.366 2.566 0 50 JFAA Cn1nc(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)c2ccccc21 1875242667 ZAIUGWADFMPRDN-HXUWFJFHSA-N 461.566 2.606 0 50 JFAA Cn1ccnc1[C@@H](NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1)c1cccc(F)c1 1875350143 CDQRHVPGNYMDOW-FQEVSTJZSA-N 469.480 2.887 0 50 JFAA O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1114331 VQMAYVCVACROJN-UHFFFAOYSA-N 450.582 2.805 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1/C=C/c1ccccc1 8915399 RMILWRPAXUMSNP-XTDMNJBCSA-N 460.511 2.802 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)C1=O 11963277 ZKIMYOIBQHRUCV-KCWPFWIISA-N 495.551 2.548 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2cn4ccccc4n2)C3)cc1 14751759 CGVFADDRKHQAFD-UHFFFAOYSA-N 484.560 2.873 0 50 JFAA Cc1cc(C)cc(N2CCN(C(=O)c3ccc(-n4cc(NC(=O)[C@@H]5CCOC5)cn4)cc3)CC2=O)c1 14878811 VJBZPUJTWMOWGE-OAQYLSRUSA-N 487.560 2.953 0 50 JFAA CCOc1cc(CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)ccc1OC 20775693 HGXTZCXMHCKRGI-UHFFFAOYSA-N 453.518 2.813 0 50 JFAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccc2[nH]cnc2c1 263618200 RTBAUMQMKDJRER-DEOSSOPVSA-N 475.528 2.959 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(c2ccccc2)C1=O 409414263 JVMIZIRLFHGXRM-KSEOMHKRSA-N 456.587 2.631 0 50 JFAA COc1cncc(CN2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)c1 2356135962 AAMKCNMWUJQXRD-YGZVCBRSSA-N 489.620 2.529 0 50 JFAA COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCC3)c3ccccc3c2=O)c(OC)c1 9775923 MQBMYXNMPQDTOO-UHFFFAOYSA-N 464.522 2.582 0 50 JFAA COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 13881401 XTTQJTPPYFUYHK-ISKYKNHCSA-N 488.312 2.607 0 50 JFAA CCn1c(SCC(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1 13958364 SVSWJJRXLJMCDQ-CQSZACIVSA-N 485.414 2.669 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCCC[C@@H]4C)C3)c2C1=O 14974824 KUKKVISUUCLARB-DOTOQJQBSA-N 451.527 2.792 0 50 JFAA O=C(N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 19894129 GRQLQEZXGJAFTL-RPWUZVMVSA-N 476.529 2.745 0 50 JFAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)CN3CCN(CCO)CC3)cc12 19908826 AJXYIZCNLPVXNH-HSZRJFAPSA-N 495.620 2.524 0 50 JFAA CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 27408333 PLVWMBFPIAQRHK-FGZHOGPDSA-N 482.581 2.893 0 50 JFAA in-vitro O=C(NCc1cnn(-c2ccccc2)n1)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 299762510 MQENLUIJRWMERP-UHFFFAOYSA-N 471.521 2.748 0 50 JFAA O=C(CCNC(=O)C1SCCS1)NC[C@@H]1CCCCN1C(=O)c1cccc(C2CC2)c1 1875347745 RQHVTTJAAGFPPC-IBGZPJMESA-N 461.653 2.987 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 708777 PYLRDLBDLGNIKC-ZRELAVNMSA-N 480.542 2.521 0 50 JFAA O=C(N[C@H](n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccccc1 879765 LMRBCYJZHSNLLE-QGZVFWFLSA-N 455.733 2.962 0 50 JFAA biogenic CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 4196020 IFBWJDNNPUZPIV-FQEVSTJZSA-N 472.567 2.950 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1OC 6227771 VTVZUVQMRDUGPF-FNUHDPNESA-N 478.526 2.536 0 50 JFAA C[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 8596191 NGPOPWNVTACPPX-AWEZNQCLSA-N 460.376 2.619 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)NCc2cn3c(C)cccc3n2)(c2ccccc2C)C1=O 11789372 XLSVHSOEILFYBA-AREMUKBSSA-N 462.550 2.691 0 50 JFAA C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 252693184 BOIIRNNNRSYYRO-AFYVEPGGSA-N 475.586 2.634 0 50 JFAA biogenic CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 252693806 FPGCWHRLVNLPSA-VMXHOPILSA-N 467.607 2.924 0 50 JFAA biogenic CNC(=O)CN1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccc(OC)c2)CC1 1875258080 DAOQDVUNDJYQIQ-UHFFFAOYSA-N 461.566 2.501 0 50 JFAA Cc1oc(C(=O)N2CCN(C(=O)c3cnn(C)c3Br)[C@H](C)C2)cc1Br 2325828686 OEPOXMITHHRURI-SECBINFHSA-N 474.153 2.833 0 50 JFAA O=C(O)c1cn(CCCCNS(=O)(=O)c2ccc3ccccc3c2Br)nn1 2325870954 WLWIRQIADFSYLU-UHFFFAOYSA-N 453.318 2.651 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NC[C@@H]1CCCO1 1058445 VBPWNYWWXBMHDD-INIZCTEOSA-N 450.944 2.765 0 50 JFAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2)n1 2968896 ZMVOLSHOIGVTPW-UHFFFAOYSA-N 496.578 2.601 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4ccoc4C)nc3C2)C1 12056548 JVXNEOGLPQKWEQ-KGLIPLIRSA-N 459.524 2.844 0 50 JFAA O=C(CCC(=O)N1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1)c1ccc(F)cc1 12242820 FXVVAMYLGDWUOE-FQEVSTJZSA-N 493.535 2.912 0 50 JFAA O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC(NCCCOc3cccnc3)CC2)cc1 12454752 DEFVCAFBSMYRKZ-DEOSSOPVSA-N 465.598 2.508 0 50 JFAA CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2)C1 13522098 YLBBPLJQJSVASN-UHFFFAOYSA-N 472.567 2.786 0 50 JFAA Cc1cc(C)cc(N([C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 20512091 JXHXEKWRRMUSRQ-IBGZPJMESA-N 473.595 2.531 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1ccc(F)c(F)c1)CC3 20781554 RFGKJTVHGBWZRU-INIZCTEOSA-N 460.550 2.716 0 50 JFAA CC[C@H]1CN(CCC(=O)NC[C@@H](c2cccnc2)N2CCOCC2)Cc2cc(OC)ccc2O1 39537795 YDSYREAEVCCSMA-UPVQGACJSA-N 468.598 2.643 0 50 JFAA C[C@@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1 253388512 PZIRYQMVBUHIEU-SFHLNBCPSA-N 457.596 2.765 0 50 JFAA NC(=O)CCNC(=O)c1cccc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)c1 483972762 CERAMWBNPSXLKK-UHFFFAOYSA-N 460.469 2.660 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccc(I)cc2)c1 1074925 QUHCDQDIUHMQBK-UHFFFAOYSA-N 469.231 2.882 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1 1200453 JWDWOYCODKEUDH-FBHQFGEZSA-N 461.543 2.757 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3ccccc3)CC2)C1=O 14532740 OVEKVSGNCSDEJX-UHFFFAOYSA-N 465.550 2.710 0 50 JFAA O=C(c1cc2ncccn2n1)N1CCc2c(cc(-c3ccncc3)c(=O)n2CCN2CCCCC2)C1 14534511 ZSXOTKVICJACRE-UHFFFAOYSA-N 483.576 2.637 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1csc3c1CCCC3)C2 14744011 AWVVZOUXOURAKA-UHFFFAOYSA-N 479.606 2.993 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1cccc(F)c1)C2 14983389 ZMGFLSYZKRCUGJ-UHFFFAOYSA-N 468.572 2.832 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 14993711 KHEDTTJUAULCFD-HFZDXXHNSA-N 494.636 2.733 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)c3cccc(Cl)c3)CC2)c1)C[C@@H]1CCC(=O)N1 15072838 OJKCUYZOFKJOOH-QHCPKHFHSA-N 485.028 2.887 0 50 JFAA NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)/C=C/c2ccccc2)cc1 225326337 BLYVDZVRZNNRNI-BTDBKVEBSA-N 481.618 2.866 0 50 JFAA Cc1c(C(=O)N[C@H](C)c2ccc(-n3cc(C(N)=O)nn3)cc2)cnn1-c1ccc(C(F)(F)F)cn1 1875254470 YZISFUJIWPGROF-GFCCVEGCSA-N 484.442 2.765 0 50 JFAA O=C(NC[C@@H]1CN(C(=O)c2c[nH]nc2-c2ccccc2)Cc2ccccc21)c1ccc(O)nn1 1875361485 TUHZCDCLRCJIGC-GOSISDBHSA-N 454.490 2.742 0 50 JFAA C[C@@]1(C(=O)NC[C@@H](NC(=O)c2cncc3[nH]ccc23)c2ccc3ccccc3c2)CNC(=O)C1 1875361728 ZQJLKDKQJCSRHB-RLWLMLJZSA-N 455.518 2.830 0 50 JFAA Cc1cccc(Cn2c(SCC(=O)OCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 637870 BAWXSSQFNXSCCG-UHFFFAOYSA-N 464.547 2.626 0 50 JFAA CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@@]12C(=O)N1c3c(cccc32)[C@@H](C)CC1(C)C 1460219 BLRHOSLFJBCGSC-UOXLDJKESA-N 450.491 2.993 0 50 JFAA biogenic Cc1c(Br)cnn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2778661 GGJOFQZSFLCXHS-SECBINFHSA-N 450.362 2.929 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 6237796 ZXVCONOZCQBYNP-SRKIZSPNSA-N 482.945 2.987 0 50 JFAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)CCc1c(C)noc1C)CC2 11909765 KQIKODNRTPVXCV-UHFFFAOYSA-N 457.527 2.579 0 50 JFAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc(-n3cc(NC(=O)C4CCOCC4)cn3)cc2)C1 12038625 PBDUDGRWZAODFC-OAQYLSRUSA-N 481.597 2.958 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1ccc(=O)[nH]n1)CCN(C(=O)Cc1ccc3ccccc3c1)C2 12152996 XFKHYRHVFBSCCZ-UHFFFAOYSA-N 467.529 2.684 0 50 JFAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CCCc1cccs1)CC2 12281190 DULGWUJZRZIZCE-LAUBAEHRSA-N 459.616 2.597 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(OC)cc3)CC2)C1=O 14733415 LHLXMRGKRPKRTA-UHFFFAOYSA-N 465.550 2.710 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CCN(C(C)C)CC2)c1 14983056 OVIARYMIWNFVAP-UHFFFAOYSA-N 482.625 2.847 0 50 JFAA CC[C@@H](C)C(=O)C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14993021 HRXPJYGMEAEZSF-NSYGIPOTSA-N 482.606 2.987 0 50 JFAA Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)c1 170624484 GKRDDQBIGIPAGW-MSOLQXFVSA-N 469.586 2.531 0 50 JFAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)[C@H]1CCS(=O)(=O)C1 229597484 ZCYJNDLIRWPWPF-FPQOKJLESA-N 472.519 2.974 0 50 JFAA Cc1cnc(O)n1-c1ccc(-c2nc(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1 904266169 ODPSSIRJXDDMPU-UHFFFAOYSA-N 485.504 2.915 0 50 JFAA O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1nccn2ncc(Br)c12 2325839886 HXMRHKRMMPGIGK-CYBMUJFWSA-N 479.132 2.790 0 50 JFAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1C 1122802 IAMSLANHTSDRST-UHFFFAOYSA-N 474.320 2.867 0 50 JFAA COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc2c1CCCCC2 2732450 CPEKKKHLVXDUJO-OAHLLOKOSA-N 494.639 2.885 0 50 JFAA COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(OC)c(OC)c1Cl)CC2 12040581 XHCBTIVNNJOQPS-KRWDZBQOSA-N 480.009 2.857 0 50 JFAA Cc1ccn(CCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)Cn3cccn3)CC2)n1 12042206 IDEWYPMVIQFUOB-XMMPIXPASA-N 462.598 2.787 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)[C@@H](C)Oc1cccc(Cl)c1)C2 14741238 JQXJBDGKUZTOKA-QGZVFWFLSA-N 497.983 2.860 0 50 JFAA O=C(Cc1cccc(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 14887432 JCCOMOBILICWLK-NVQXNPDNSA-N 480.540 2.628 0 50 JFAA COc1ccccc1OCC(=O)N1CCc2c(c(C(=O)NCc3cccnc3)nn2CC(C)C)C1 19114282 FECOXDCFCYXAGE-UHFFFAOYSA-N 477.565 2.836 0 50 JFAA CN(C)S(=O)(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)C[C@H]1C(F)(F)F 883983996 NBYDRIOAXVYVJM-JJRVBVJISA-N 490.573 2.793 0 50 JFAA COC(=O)CN1C(c2ccccc2)=c2ccc(C)cc2=N[C@H]1c1cc(OC)c(OC)cc1OC 1875352558 LIVCJZFTLLFKPA-HHHXNRCGSA-N 460.530 2.984 0 50 JFAA COc1ccc([C@H](NC(=O)[C@H](C)n2cc(-c3ccc(C(=O)O)cn3)nn2)c2ccccn2)cc1 1875355339 HHRHQQOEFIAMTQ-NYHFZMIOSA-N 458.478 2.909 0 50 JFAA O=C(NS(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819902 UIDYXYATZWWLQO-DLBZAZTESA-N 490.372 2.612 0 50 JFAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(C)cc(=O)oc4c3)C2)c(C)n1 2800293 LDOVNBSDWHHZPY-MRXNPFEDSA-N 458.540 2.666 0 50 JFAA COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1 3923836 BDHMSYNBSBZCAF-UHFFFAOYSA-N 487.363 2.852 0 50 JFAA in-vitro COc1cc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc(OC)c1 9430559 QXSRGSGDJRCVKB-UHFFFAOYSA-N 491.591 2.566 0 50 JFAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1 12034762 TYPOHTLOBLHHAY-LOSJGSFVSA-N 464.610 2.659 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)CC[C@@H](C)N2CCCC2)(c2ccccc2C)C1=O 12128142 RSBDKHYYAGBRGC-RLWLMLJZSA-N 457.615 2.751 0 50 JFAA O=C(Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O)Nc1ccc(Br)cc1 12377133 QFVBBSDNKCCDSK-UHFFFAOYSA-N 451.280 2.949 0 50 JFAA CCCN1CCC(N2C[C@H](NC/C(Cl)=C/c3ccccc3)C[C@H]2C(=O)NCCOC)CC1 19811500 WETYNCKTSBBRBP-VBPXLXDBSA-N 463.066 2.936 0 50 JFAA COc1ccc(-c2noc(COC(=O)C3=CN(Cc4ccccc4)S(=O)(=O)N=C3C)n2)cc1 169755111 PMZKQGQQVUQKPD-UHFFFAOYSA-N 468.491 2.894 0 50 JFAA Oc1nc(O)c2c(n1)Oc1nc(O)nc(O)c1C2c1ccccc1OCCOc1ccccc1 828400561 PNECDTJJTGFODA-UHFFFAOYSA-N 462.418 2.833 0 50 JFAA CC(C)(C)c1nnc(N2CCC(OCCN3CCCC3)CC2)n1Cc1cccc(C(N)=O)c1 1287001315 XXNHPOAWXQXFTP-UHFFFAOYSA-N 454.619 2.804 0 50 JFAA CC[C@@H]1Oc2cc([C@H](C)NCC(=O)NCc3cccc(C(=O)NC4CC4)c3)ccc2NC1=O 1348898006 BLKUSVVFAQYBFC-BTYIYWSLSA-N 450.539 2.655 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)c(Cl)c1 1058535 PXTZGGISLUYCKF-UHFFFAOYSA-N 489.978 2.668 0 50 JFAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)cc21 1161642 CRQDJINDFOLXRQ-UHFFFAOYSA-N 483.496 2.838 0 50 JFAA CCCc1cc(C(=O)N2CC(=O)N(Cc3csc(C)n3)C[C@H](OCc3ccccn3)C2)no1 14533331 BLGQNXZXMHDWGY-FQEVSTJZSA-N 469.567 2.857 0 50 JFAA CC(=O)Nc1ccc(CN2CCc3c(c(C(=O)N[C@H](C)c4ccccc4)nn3CCO)C2)cc1 14749870 WZAQCUCEHSJDHY-GOSISDBHSA-N 461.566 2.883 0 50 JFAA 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)Nc1ccc(F)cc1 239274932 AYRFEZHRCJJRFE-LTZOZSNBSA-N 488.515 2.972 0 50 JFAA COc1ccc(C2(C(=O)N[C@@H]3CC[C@H](NC(=O)c4cn(-c5cccnc5)nn4)C3)CCC2)cc1 2325839239 MLDMBCSBVFVMHL-RBUKOAKNSA-N 460.538 2.560 0 50 JFAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc(I)c1OC 2818817 PNXGESMQQCIGCA-ZDUSSCGKSA-N 462.309 2.664 0 50 JFAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 11882345 KTURQWYOJSJBPS-DNQXCXABSA-N 481.568 2.955 0 50 JFAA O=C(NC1CC1)c1cn(CC[C@H]2CCCCN2S(=O)(=O)c2ccccc2OC(F)(F)F)nn1 12282593 XTONMXARTUPRMB-OAHLLOKOSA-N 487.504 2.702 0 50 JFAA O=C([C@H]1COc2ccccc2O1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 14536273 ZNHSIPLMPTWYSO-ZJSXRUAMSA-N 465.550 2.810 0 50 JFAA COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)cc1CO 49019448 RFSMUFRPPYDYRD-CALCHBBNSA-N 465.554 2.643 0 50 JFAA in-man Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 72441565 WCRXMIRCXQKJQQ-UHFFFAOYSA-N 450.568 2.708 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1 1199657 OSJNXKBPVISICE-LJJBLSSYSA-N 494.569 2.824 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)C[C@H]2CCCCO2)c2c(c1)nc(-c1ccncc1)n2C 11785044 ALIJFFQHIRDMLU-GOSISDBHSA-N 451.527 2.861 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(C(=O)c1cn3ccc(C)cc3n1)CC2 11789745 IGOFYOCSTKKVBD-KRWDZBQOSA-N 489.532 2.596 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCc4c(C)n[nH]c4C)CC3)cc2)CC1 11790183 LJDUDNCRRVZBRJ-UHFFFAOYSA-N 482.629 2.742 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)[C@H](OC)c1ccccc1)C2 12191246 FOGLQLPJEYDOIL-LJQANCHMSA-N 480.608 2.838 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2 12457216 MPKHXIVRWZICHP-IKNSEYSOSA-N 455.534 2.523 0 50 JFAA Cn1ccnc1CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@@H](C(=O)NCCc2c[nH]cn2)C1 14539914 FATTXMCETSGDJZ-SIKLNZKXSA-N 462.598 2.508 0 50 JFAA O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14732755 STBKNORMEGBPJQ-FHWLQOOXSA-N 476.455 2.512 0 50 JFAA COc1ccccc1CC(=O)N1CCc2c(C(=O)N(C)[C@H](C)c3ccco3)c(OC)cc(=O)n2CC1 14881953 DBPPOQBKCORMHY-GOSISDBHSA-N 493.560 2.919 0 50 JFAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N[C@@H]3CCOC3)c2)c1 14988223 XFCQLJQBCJYILS-OAQYLSRUSA-N 475.545 2.662 0 50 JFAA CCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O)ccc23)CC1 245255035 DVWWEPMISUZXGE-OPYAIIAOSA-N 454.527 2.537 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 894056 JCRLOXAPIGWSPZ-UHFFFAOYSA-N 461.540 2.546 0 50 JFAA O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1 1734710 JFVUMQYWYNDZDK-UHFFFAOYSA-N 470.488 2.761 0 50 JFAA in-vitro CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(O)c(OC)c1 3624579 NERSPNULDVOOTI-MLGOLLRUSA-N 476.551 2.750 0 50 JFAA COc1ccccc1OCC(=O)N1CCc2c(cnc(C)c2CNS(=O)(=O)c2cccs2)C1 11787070 PMPVKLOSAPWOQP-UHFFFAOYSA-N 487.603 2.902 0 50 JFAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 14534762 FLWRAIPBHBTRTH-JTHBVZDNSA-N 496.036 2.970 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)C(=O)c3ccccc3)CC2)C1=O 14883424 WFTXZZBHMXPHLB-SANMLTNESA-N 497.979 2.941 0 50 JFAA CCc1nc2cc(C(=O)N3CCN(CCOC)CC3)cc(NC(=O)c3ccccc3OC)c2n1C 19838142 SLGPEXQRWZSMON-UHFFFAOYSA-N 479.581 2.801 0 50 JFAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1 239030889 CNIPIABJQXDLAZ-PKOBYXMFSA-N 459.568 2.697 0 50 JFAA COc1ccc([C@@H](CC(=O)Nc2ccc(C(N)=O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415715 ZSLQETCRIUANEV-QGZVFWFLSA-N 482.489 2.939 0 50 JFAA biogenic COc1ccc2cc1OCc1cn(nn1)CCOc1cc(ccc1C)C(=O)N1CCN(C2=O)[C@@H](C)C1 1704316903 BGMBCORCYZQZGO-SFHVURJKSA-N 491.548 2.553 0 50 JFAA C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1C(=O)COCCc1cn(-c2ccccc2C(=O)O)nn1 1875355451 KSKHTIFQRUFGKT-UXHICEINSA-N 477.565 2.646 0 50 JFAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1134606 RTWGBVPRSMQHNZ-UHFFFAOYSA-N 455.536 2.876 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 1200553 CLCQKVPYICUHDU-JCAJYURWSA-N 450.516 2.513 0 50 JFAA N[S@@](=O)c1ccc(NC(=S)N[C@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)cc1 3878108 SODAMLORVFRLNX-PEGYKEAPSA-N 495.841 2.846 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(CC2CCC2)C[C@H]2CCCO2)(c2cccc(OC)c2)C1=O 12210964 YRHNZSBOEFEEOW-ATIYNZHBSA-N 472.582 2.536 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2 12245200 AFOLCZRHJLHLPV-QTWIXLPOSA-N 455.555 2.520 0 50 JFAA Cc1nc(CN2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3Cc3ccccn3)C2)no1 14733505 SQPDOYFIZAMDDZ-UHFFFAOYSA-N 469.549 2.775 0 50 JFAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)N2CCCC[C@@H]2CCn2cccn2)c1 14988474 XJHLDUUBFURAPY-OAQYLSRUSA-N 450.543 2.741 0 50 JFAA C[C@]1(C2CCN(C(=O)[C@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 19744167 XRRYIIXOODGWNZ-UFHPHHKVSA-N 496.652 2.842 0 50 JFAA COc1ccc(CN2CCc3nnc(CCNC(=O)C4CCOCC4)n3CC2)c2ccccc12 20600982 MYSZMEIVAZQZGN-UHFFFAOYSA-N 463.582 2.584 0 50 JFAA CS(=O)(=O)N1C[C@@H](C(=O)N2CCC([C@H]3C(=O)Nc4cc(Cl)ccc43)CC2)Oc2ccccc21 1875253651 XKDURWJUPDNWEW-LEWJYISDSA-N 489.981 2.842 0 50 JFAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)Cn2nnc3c(O)nnc(O)c32)cc1 13959588 KJSWUWDHGXAYLJ-QGZVFWFLSA-N 479.884 2.672 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)CCn2nc(C)cc2C)C3)cc1 14534716 NERKGNVBDSCVPG-UHFFFAOYSA-N 490.608 2.815 0 50 JFAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(OC)c(OC)c2Cl)CC3)o1 20454697 XRAJACLZRXFGEB-UHFFFAOYSA-N 489.960 2.676 0 50 JFAA O=C(NCc1ccncc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758610 IDYBVUHWFNNJSP-QFIPXVFZSA-N 463.513 2.857 0 50 JFAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc3c(c1)n(C)c(=O)n3C)CC(=O)O2 253408731 LAEDTBOEOSVFTP-LJQANCHMSA-N 459.502 2.736 0 50 JFAA biogenic COC(=O)[C@@H]1C[C@H](O)CN1C(=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 257372877 RKYPLHATGRPXGA-IKBWBWECSA-N 488.625 2.818 0 50 JFAA COc1ccc(C(=O)NCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)cc1 488492596 LTHLEULZTXHQNM-UHFFFAOYSA-N 489.500 2.934 0 50 JFAA O=C1Cn2cnc3c2[C@H](c2cccc(c2)OCCCN1)N(C(=O)c1ccc2c(c1)CCO2)CC3 1775980243 WBSDNNWENXIJDK-DEOSSOPVSA-N 458.518 2.505 0 50 JFAA NC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 1075908 RPJKTHYEYGQNLA-AWEZNQCLSA-N 466.357 2.587 0 50 JFAA CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(=O)N2 1863508 UDKXFDJVZAQUNR-KRWDZBQOSA-N 479.242 2.639 0 50 JFAA CS(=O)(=O)N1CCC[C@@H](c2nnc(S)n2-c2ccn(Cc3c(F)cccc3Cl)n2)C1 2808469 RLSSJPOBYCHGNQ-GFCCVEGCSA-N 470.983 2.732 0 50 JFAA O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 12360177 NHZVGDFKDVIRCP-UHFFFAOYSA-N 470.323 2.875 0 50 JFAA biogenic,in-vitro O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@H]12 14537380 UEPMWAPDQQWWFO-VQTJNVASSA-N 470.451 2.581 0 50 JFAA Cc1csc(-c2cc(C(=O)N3CC[C@@H](N(C)C)C3)cc(S(=O)(=O)N3CCOCC3)c2)c1 14747069 NVAXIRYZUKRCNQ-LJQANCHMSA-N 463.625 2.521 0 50 JFAA CO[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1 14999605 IPKSJUIMYGDNAJ-BKMJKUGQSA-N 465.550 2.575 0 50 JFAA O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1)N1CCOCC1 20478582 KIOGVIRTHFCTQB-UHFFFAOYSA-N 481.043 2.880 0 50 JFAA CC[C@@]1(C2CCN(Cc3nccs3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 64002177 MNTXRXHCXNKBHH-SBUREZEXSA-N 456.568 2.896 0 50 JFAA 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)Nc1ccccc1 239121112 JHUCDCNAHWRACC-RYAQRBBLSA-N 470.525 2.833 0 50 JFAA COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2ccccc2)cc1 245309051 AGSUEVZKEZMOLO-NGYIFUPDSA-N 458.580 2.868 0 50 JFAA CCn1c(=O)c2ccccc2n2c(COC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)nnc12 774380951 NFVFAMMOQPGDEM-KRWDZBQOSA-N 477.496 2.799 0 50 JFAA O=C(NCC(=O)N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1)c1ccc(-c2ccccc2)cc1 918757731 FEIMDVXKYKZBSS-UHFFFAOYSA-N 467.529 2.944 0 50 JFAA O=C(Cn1c(O)nc2ccccc2c1=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971974 PVMQOUQAOUYPMF-HXUWFJFHSA-N 468.513 2.658 0 50 JFAA COCCN(CCc1cn(Cc2cc(C(C)(C)C)no2)nn1)C(=O)Cc1cscc1C(=O)O 1875353993 NHSNEBFJGDTLQE-UHFFFAOYSA-N 475.571 2.632 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 622852 KNNPIOOBSGOFIB-LJJBLSSYSA-N 494.569 2.824 0 50 JFAA Cn1c(=O)c2c(nc(SCC(=O)OCc3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O 625457 JYYSSJATBWSMIJ-UHFFFAOYSA-N 484.965 2.971 0 50 JFAA CCn1ncc(NC(=O)[C@H](C)n2cc(Br)c(C)n2)c1C(=O)Nc1cnn(C)c1C 2804914 JNZLTMGBNXGIDN-LBPRGKRZSA-N 463.340 2.664 0 50 JFAA Cc1cccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)c1 9427504 SOSUPIPCBVUAQY-HNNXBMFYSA-N 462.593 2.870 0 50 JFAA CSc1ccc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3ccncc3)C2)cc1 14541640 URXRWKROLVQTRE-QFIPXVFZSA-N 479.606 2.536 0 50 JFAA O=C(NCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(CCc2ccccc2)C1 14743004 INVSLYPKRLZGSM-BJKOFHAPSA-N 469.601 2.834 0 50 JFAA CN1C(=O)[C@H]2CN(Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 14749241 YBYUGSBABOBCGG-XZOQPEGZSA-N 463.969 2.622 0 50 JFAA Cc1nonc1CN(C)Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12 20865775 LVDNWOKIVTVSPG-UHFFFAOYSA-N 451.575 2.748 0 50 JFAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN([C@H](C)CCn3cccn3)C2)c1 39352643 FUFGMXUZOUZSMM-BWKNWUBXSA-N 463.582 2.995 0 50 JFAA CC(C)OC(=O)CN1C(=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 238899711 HBLVDLZQMWYJPL-XANJKINNSA-N 490.628 2.923 0 50 JFAA COc1ccc([C@H]2[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 253397633 BOIAYPLNLVSAMI-VGYLUTEMSA-N 459.587 2.613 0 50 JFAA biogenic COCCNS(=O)(=O)c1cc(NC(=O)NC[C@H](O)c2ccc(Cl)c(Cl)c2)ccc1OC 1875327137 RULLQQLGEMFDST-INIZCTEOSA-N 492.381 2.782 0 50 JFAA NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 1093667 ZWKYCFHEPGYLQE-UHFFFAOYSA-N 466.357 2.587 0 50 JFAA Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@H](C)S2)CC1 1269201 PWNMXPDKBYZCOO-NSHDSACASA-N 461.471 2.640 0 50 JFAA investigational O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@H](c2nnc3ccccn23)C1 10919783 RQUVMOBHZZMZFJ-SFHVURJKSA-N 471.558 2.675 0 50 JFAA COCCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(C(=O)c1c(F)ccc(F)c1F)CC2 11787948 LWGSLQNUECYQMB-INIZCTEOSA-N 467.492 2.634 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(C(=O)c1[nH]c(C)cc1C)CC2 11980128 BZBFTPQCYJJKJZ-QGZVFWFLSA-N 466.538 2.927 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2cc(Cl)ccc2F)CC1=O 14532742 PNLLWNUQXJOJQT-LJQANCHMSA-N 492.931 2.921 0 50 JFAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN3CCOCC3)CN(Cc3ccccc3)C2)cn1 14750794 MRXAPZXFMSVRIJ-LOSJGSFVSA-N 466.626 2.746 0 50 JFAA COC(=O)C1=C(CSc2nnnn2-c2ccccc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 16448302 QQQFKEHBDIAHPB-LJQANCHMSA-N 450.524 2.852 0 50 JFAA CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCN(CCO)CC3)cc12 20031664 GAOPGHYDLUUTBF-QHCPKHFHSA-N 495.620 2.774 0 50 JFAA O=C(C[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1nc2c(s1)CCCC2 55575212 QDNCOMXIJFQDNS-KRWDZBQOSA-N 450.967 2.821 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccco1 253388505 MOZRCHHXSWGFAM-ULQDDVLXSA-N 482.002 2.839 0 50 JFAA Cc1cc(C)n(CC(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c(=O)n1 1857706741 PCKIPQNQPXOLCU-QHCPKHFHSA-N 452.599 2.959 0 50 JFAA O=C1CN(C(=O)c2cnoc2-c2ccccc2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857707031 WYGCMYPRPQIROM-UHFFFAOYSA-N 482.924 2.766 0 50 JFAA CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@@]12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C 1460213 PAPQYVXYBWOOPJ-AREMUKBSSA-N 478.501 2.911 0 50 JFAA biogenic CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cn1 2854745 UGSNAQATILQSDC-HNNXBMFYSA-N 466.357 2.878 0 50 JFAA biogenic COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)[C@@H]1CC13CCCC3)CC2 11786668 HNZXMOLESTYOPI-SFHVURJKSA-N 451.523 2.574 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)CN3CCCCC3)CC2)C1=O 11814257 XZRGFSHWRZGIGC-RUZDIDTESA-N 491.032 2.544 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2nccn2C)(c2ccccc2C)C1=O 12149436 QOSIOYOSYCPMMH-CJFMBICVSA-N 452.555 2.516 0 50 JFAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCC(N5CCOCC5)CC4)c3C)nc1-2 14887249 HPSMDVLBEABDSB-UHFFFAOYSA-N 488.592 2.682 0 50 JFAA O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1)c1ccc2[nH]cnc2c1 263619436 YQDBFRKOUJMUOJ-XMMPIXPASA-N 457.538 2.820 0 50 JFAA COCc1ccc(C(=O)N2CCc3c(C(=O)OC)c(OCCc4ccccn4)cc(=O)n3CC2)s1 299765175 JSARIESEICTKFY-UHFFFAOYSA-N 497.573 2.558 0 50 JFAA Cn1c(O)nc2ncc(-c3cccc(C(=O)NCc4cccc(CN5CCC[C@H](C(N)=O)C5)c4)c3)cc21 475239631 WUWGPKXBQADBPX-QFIPXVFZSA-N 498.587 2.968 0 50 JFAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccn(C(C)(C)C)c1)CCCC(=O)NCCO2 1857707462 UFFMDZFJLLUTEV-UHFFFAOYSA-N 454.571 2.713 0 50 JFAA COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)OCO2 2325839133 JXYXGAQDRCZGRG-UHFFFAOYSA-N 468.553 2.789 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2 2882290 HGJTVDJESQKWLG-UHFFFAOYSA-N 495.557 2.793 0 50 JFAA O=C(CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O)Nc1ccc2c(c1)OCCO2 8607242 IYMJWULKGCXILL-UHFFFAOYSA-N 451.932 2.502 0 50 JFAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccccn1)CC2 14742499 IGPZOBWQLSMVPH-UHFFFAOYSA-N 452.555 2.926 0 50 JFAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(=O)N(CC(C)C)C[C@@H](OCc2ccccc2)C1 14747812 ODCTXUFHXOKQNV-JOCHJYFZSA-N 478.597 2.586 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)[C@@H](C)c2ccc3c(c2)OCCO3)(c2cccc(OC)c2)C1=O 15002881 SHYKVXVHXXDFMY-MYUZEXMDSA-N 496.560 2.719 0 50 JFAA COC(=O)[C@@H](NC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCCC2)c1=O)c1ccccc1 15004598 TXRVPARYJULGDS-NRFANRHFSA-N 453.539 2.775 0 50 JFAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CCC3)cc1 16193278 ZTUFKEZMDMRZPV-UHFFFAOYSA-N 457.552 2.937 0 50 JFAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN2CCN(C)CC2)CN(CCc2ccccc2)C1 23353416 DMLRPOCWTBJERB-AOYPEHQESA-N 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469.357 2.613 0 50 JFAA CN(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 1122204 IHHFALXDPWCEMK-UHFFFAOYSA-N 458.321 2.716 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1 2362384 VPXNLJIVCBEXAR-UHFFFAOYSA-N 466.548 2.708 0 50 JFAA COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1 2885275 DWQQGBSNBYEZQY-UHFFFAOYSA-N 452.916 2.929 0 50 JFAA COc1ccccc1NC(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2OC)c1=O 12446460 SWBYAYBZKBYGOX-UHFFFAOYSA-N 460.490 2.820 0 50 JFAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(C(=O)OC)cc1)CC2 14539493 CRHKFWNGCWFYFU-UHFFFAOYSA-N 479.577 2.961 0 50 JFAA CC[C@]1(C2CCN(C(=O)Cc3csc(C)n3)CC2)NC(=O)N(CCc2scnc2C)C1=O 14880281 FIRCNRAPMWERMF-JOCHJYFZSA-N 475.640 2.941 0 50 JFAA COc1cc(CN(Cc2cccnc2)C(=O)Cn2nc(C)nc2C)ccc1O[C@H]1CCOC1 14888890 LBRWARGTFSPZEY-NRFANRHFSA-N 451.527 2.695 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2C(=O)OC)c2c(c1)ncn2Cc1ccc(F)cc1 15072305 VNYCRVDRMHLKSS-OAQYLSRUSA-N 482.512 2.976 0 50 JFAA 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Cc1cccc(CC(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c1 12242985 XESCXQQRZTUOJO-WXVAWEFUSA-N 476.577 2.797 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)c(OC)c3)CC2)cc1 13960378 JQHNKLPPMGTYRF-UHFFFAOYSA-N 499.536 2.640 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)CCc3c(C)nn(C)c3C)CC2=O)cs1 14536571 JFGATRPMHIFUCL-JOCHJYFZSA-N 496.637 2.586 0 50 JFAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1ccc(Cl)cc1)CC2 14755432 CPLXMYPESVIJMR-FQEVSTJZSA-N 488.032 2.524 0 50 JFAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)[C@@H]1CC(=O)c3ccccc31)C2 15071979 XHSJJMLQAAOKPY-OAQYLSRUSA-N 487.585 2.843 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)(c2ccccc2F)C1=O 20910324 MEVCLVNJPBPGER-NRTJEHLZSA-N 493.579 2.717 0 50 JFAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC1(N3CCOCC3)CCCCC1)C2 23353690 CQIRQHOAVRPPRN-HXUWFJFHSA-N 475.703 2.574 0 50 JFAA N[S@](=O)c1ccc(NC(=S)N[C@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)cc1 3878105 SODAMLORVFRLNX-WNNBVUDTSA-N 495.841 2.846 0 50 JFAA COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1ccc(F)cc1)CC2 11791410 QXYBWYPOZQSJGC-UHFFFAOYSA-N 479.508 2.879 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccccc3F)C2)(c2ccccc2OC)C1=O 12158177 VQYOQYVZWRQRPP-HFJWLAOPSA-N 468.525 2.884 0 50 JFAA COc1cccc(CN(C)C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)c1 12191382 KYLBPPGJOSYTDF-UHFFFAOYSA-N 466.626 2.858 0 50 JFAA CC(C)N1C[C@H](OCc2ccc(F)cc2)CN(C(=O)Cc2ccc(N3CCNC3=O)cc2)CC1=O 14532777 VWGYUGBXGKAQLW-HSZRJFAPSA-N 482.556 2.562 0 50 JFAA Cn1c(C2CCC2)nc2cc(C(=O)N3CCN(c4cnccn4)CC3)cc(NC(=O)[C@H]3CCCO3)c21 14991799 YANZHZONGZUNSX-OAQYLSRUSA-N 489.580 2.711 0 50 JFAA COc1ccccc1OCC(=O)N1CCc2c(cnc(C)c2CNS(=O)(=O)Cc2ccccc2)C1 14993527 YNVXEJCCYJDGQT-UHFFFAOYSA-N 495.601 2.982 0 50 JFAA O=C(NCc1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2)c1cccc(F)c1 19744354 FXAVNXXYRAOUJL-UHFFFAOYSA-N 457.893 2.788 0 50 JFAA CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCN(C)[C@H]2CCCC[C@H]21 248097668 DFHQULLQMGVPFE-QGTPRVQTSA-N 457.040 2.649 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O 409413067 BBFMYVKPNWRYTR-JTHBVZDNSA-N 485.625 2.799 0 50 JFAA biogenic Cn1nc(-c2cccc(Cl)c2)cc1C(=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 888090612 KRLKGOYJHFWBEK-AEFFLSMTSA-N 451.958 2.751 0 50 JFAA COc1ccc(C(=O)[C@H](NCCc2nc(-c3ccccn3)no2)c2oc(C)cc(=O)c2O)cc1 1772491274 MOVGENRIGCDFCV-FQEVSTJZSA-N 462.462 2.864 0 50 JFAA CCS(=O)(=O)N1CCC([C@@H](C)N(C)C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)CC1 1875353457 TXGAZLSMXRVSIU-MRXNPFEDSA-N 473.603 2.649 0 50 JFAA COc1ccc([C@H](CC(=O)N[C@H](CO)Cc2ccccc2)c2c(O)nc3ccccn3c2=O)cc1 2084292177 QRAOINOPGQPQHI-UNMCSNQZSA-N 473.529 2.651 0 50 JFAA O=S(=O)(c1ccc(COc2ccc(I)cc2)cc1)N1CCOCC1 1124370 AJAPUBKEOAGIHU-UHFFFAOYSA-N 459.305 2.891 0 50 JFAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 2886491 AZWPGCKLVAISLG-GOSISDBHSA-N 479.624 2.881 0 50 JFAA O=C(CN1C(=O)/C(=c2/sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1ccc(F)cc1 8837408 KZXJQMAMDHLEPH-QURGRASLSA-N 470.485 2.952 0 50 JFAA CCOC(=O)[C@@H]1CCCN([C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)C1 11880245 FEXGHYZXOUGWNE-RTBURBONSA-N 474.627 2.976 0 50 JFAA Cc1ccc(N([C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1C 14154639 BCFPOZUCIBGDOK-LJQANCHMSA-N 473.595 2.531 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)Cn1cc3ccccc3n1)C2 14542933 LYUBXXSMNAOKDW-UHFFFAOYSA-N 497.603 2.800 0 50 JFAA CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@H](C)[C@@H](O2)[C@@]2(C)O[C@@]1(C)[C@H]2O 239025474 BRMNLNCFPIYRKT-ILGXFURESA-N 715.922 2.784 0 50 JFAA O=C(O)CCCN1C(=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 247423509 RWVOQWRAWNRIMW-DYRSWFOPSA-N 470.572 2.775 0 50 JFAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@H]1[C@H]1CCCN12 249702288 ZAXCYTAEYWYOIT-MBOISDLSSA-N 493.585 2.997 0 50 JFAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 252695027 TYISQZWULVEIOK-XQJVOIGCSA-N 457.486 2.542 0 50 JFAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@]4(O)C(C)=O)[C@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1 257348200 CCRRWNAJAQSPHF-GWKGZNBDSA-N 450.572 2.937 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C(=O)COc2c(C)cc(Cl)cc2C)cc1 2325850936 LKUJTEYIBDTVQK-UHFFFAOYSA-N 454.932 2.504 0 50 JFAA Cc1ccc2c(C(=O)N3C[C@@]45CCC[C@@]4(CN(C(=O)c4cnc6[nH]nnc6c4)C5)C3)c[nH]c2c1 2332239581 RBEDZYRAKMTCIO-PLQXJYEYSA-N 455.522 2.911 0 50 JFAA O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 12375634 FGFALIDYGFSLQY-HXUWFJFHSA-N 451.951 2.981 0 50 JFAA O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(C(=O)N2CCCCC2)cc1 12377150 GSUCZJIQWCYXCL-UHFFFAOYSA-N 456.506 2.847 0 50 JFAA CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(OC(F)(F)F)c1)C2 14753424 MLEJRGTWLQFTCJ-MRXNPFEDSA-N 452.477 2.921 0 50 JFAA O=C(Cc1c(F)cccc1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 15001351 HDLCXHFXZOUMOB-QYBDOPJKSA-N 498.530 2.767 0 50 JFAA O=C([C@H](O)c1ccc(Cl)cc1)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1 15003443 GKUYKWDCSCNCII-HSZRJFAPSA-N 490.947 2.913 0 50 JFAA O=C(N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 19894123 GRQLQEZXGJAFTL-BJKOFHAPSA-N 476.529 2.745 0 50 JFAA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O 142226008 ZJLNQOIFTYLCHC-VXKWHMMOSA-N 496.564 2.568 0 50 JFAA CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 239433454 XSHSLEAKGXFOLI-MBEDZMRZSA-N 724.900 2.999 0 50 JFAA 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 252694594 NBCVYEOQWDICLW-PSBWJHGTSA-N 461.559 2.764 0 50 JFAA biogenic Cc1ccc(C)c(-n2c(=O)c(NS(=O)(=O)c3ccc4c(c3)C[C@H](C(=O)O)CO4)c(C)n2C)c1 1875257113 KYIUMFBPYHPGNW-KRWDZBQOSA-N 471.535 2.538 0 50 JFAA CC(C)Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1875363349 NPAXFHSPPITLNE-XJABCFGWSA-N 488.606 2.658 0 50 JFAA COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2nccs2)c1 4196028 BZKHYBZITRZJFN-QGZVFWFLSA-N 459.549 2.915 0 50 JFAA CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)c1 9260974 MYMXAAKFPYHPFY-UHFFFAOYSA-N 497.577 2.590 0 50 JFAA COc1ccc(CCN(C(=O)CCC(=O)O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 9331213 SPKXDCFZLRFSEZ-IBGZPJMESA-N 458.898 2.917 0 50 JFAA COC1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 11908969 GTPPRNRAJVOOQI-SANMLTNESA-N 465.550 2.575 0 50 JFAA CN(C)CCN1C(=O)C[C@](CC(=O)N(C)CCc2ccccc2)(c2ccccc2Cl)C1=O 11909959 UPOLRYGUJKGKKE-RUZDIDTESA-N 455.986 2.990 0 50 JFAA Cc1nc(N2CCC[C@H]2C(=O)NCC[C@@H]2COc3ccccc3O2)nc2cc(S(C)(=O)=O)ccc12 12278884 RSIQAQMBTDXIPE-UTKZUKDTSA-N 496.589 2.657 0 50 JFAA O=C(CCc1nc2ccccc2[nH]1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1 14743002 OKDRQKSTINULKI-JOCHJYFZSA-N 491.592 2.573 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CCCn3cncn3)CC2=O)cc1 14755753 UYGZXHUDNYOKSS-HSZRJFAPSA-N 495.555 2.662 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1cccc(F)c1F)CC2 14881690 PEMMJHKQXRPNLD-QGZVFWFLSA-N 462.493 2.919 0 50 JFAA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1 218192832 UGYYXDKSYYKWBC-SFHVURJKSA-N 460.508 2.874 0 50 JFAA O=C(NC1CCN(CC2CCCCC2)CC1)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 253427483 MRAAYLXZVAVKDD-NRFANRHFSA-N 484.062 2.890 0 50 JFAA O=C(Cn1c(O)nc2ccccc2c1=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942470 PVMQOUQAOUYPMF-FQEVSTJZSA-N 468.513 2.658 0 50 JFAA C[C@@H](Cc1cn([C@@H](Cc2ccc(Cl)cc2)C(=O)O)nn1)NC(=O)c1ccc(CN(C)C)o1 1875355591 NMXCLGQIVNGQDL-LIRRHRJNSA-N 459.934 2.816 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 631593 VLRJIWVZYAZJKR-FBHQFGEZSA-N 464.543 2.816 0 50 JFAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)c1C 839205 LZHKGFHJMUGEHS-UHFFFAOYSA-N 468.491 2.717 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 8964960 WQUORUNQFSBJOE-YJADQXIJSA-N 492.553 2.732 0 50 JFAA Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 9361019 HOXDYUFSLHJWNJ-OAHLLOKOSA-N 462.593 2.870 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)NC[C@H](C)O)c1 11881208 DUBGTZWFOOFLQI-SFHVURJKSA-N 467.566 2.636 0 50 JFAA Cc1cc(C(=O)N2CCCC2)c2c(=O)n(CC(=O)NC3CCCCC3)c(=O)n(-c3ccccc3)c2n1 12445449 GATWSVXQEPQYKK-UHFFFAOYSA-N 489.576 2.541 0 50 JFAA C[C@H](CCC(=O)NCC(=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 252441344 RFDAIACWWDREDC-MTDIFZNXSA-N 465.631 2.565 0 50 JFAA CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(=O)OC)c(OC)c1 1772492608 QQGXMKMFMQBYCS-DENIHFKCSA-N 454.431 2.809 0 50 JFAA NC(=O)[C@H]1CCCN(c2ccccc2CNC(=O)N[C@H](CN2CCCC2=O)c2ccccc2)C1 1875255096 PGQSLDGMHRYYKW-FCHUYYIVSA-N 463.582 2.551 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cc(C4CCCC4)on3)c(Br)cc21 2325825115 FALLZNBQMPOALR-UHFFFAOYSA-N 469.361 2.764 0 50 JFAA COc1cc(CC(=O)N2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)cc(OC)c1OC 11786233 QJQGUFVYVUUOLH-UXHICEINSA-N 453.539 2.690 0 50 JFAA CN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(CO)o3)CC2)C1=O 11909053 SFPXGIPSVLLBCQ-SANMLTNESA-N 486.588 2.608 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN([C@H](C)CCn3cccn3)CC2)C1=O 12036144 HOXFYIAUTPSSPE-CLOONOSVSA-N 471.577 2.693 0 50 JFAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)CCOc1ccccc1)C2 12149639 XPAXKCBVPLJCNP-UHFFFAOYSA-N 477.590 2.942 0 50 JFAA CC(C)NC(=O)c1cn(CC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)nn1 12202051 VYOWAAASZKUPPX-CQSZACIVSA-N 457.959 2.842 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2ccc(F)c(F)c2)sc2c1CCN(C(=O)CC1CC1)C2 12278375 XIKVFAMJXGIYQS-UHFFFAOYSA-N 484.546 2.976 0 50 JFAA COc1ccc(CCNC(=O)c2sc3ncnc(NC[C@@H]4CCS(=O)(=O)C4)c3c2C)cc1 12329468 HXJLBEHCFHKOIB-INIZCTEOSA-N 474.608 2.827 0 50 JFAA O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2s1 12374609 OYOBPACTCUJDFX-UHFFFAOYSA-N 468.563 2.648 0 50 JFAA O=C1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)C[C@@H](OCc2cccnc2)CN1CC1CCOCC1 14530417 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O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCN1 1875241994 ZUEPFROCJKKFDY-NRFANRHFSA-N 477.565 2.557 0 50 JFAA O=C(CN1CCC[C@H](CNC(=O)c2ccccc2)C1)Nc1ccc(-c2nn[nH]n2)c(Cl)c1 1875341133 HNQKCOBRBKJYAI-OAHLLOKOSA-N 453.934 2.601 0 50 JFAA COc1ccc(CN2CCN(C(=O)CN3CCC(O)(c4noc5cc(F)ccc45)CC3)CC2)cc1 2325879803 IONLVZVJTUBVJB-UHFFFAOYSA-N 482.556 2.603 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1 1194381 AVAZVXQWVSTSKH-FBHQFGEZSA-N 464.543 2.816 0 50 JFAA COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1 3940680 FBQUXLIJKPWCAO-AZIFJQEOSA-N 450.597 2.935 0 50 JFAA investigational COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C(=O)CCc1c[nH]c3ccccc13)CC2 14988673 HYGZKSRURQAXBC-UHFFFAOYSA-N 488.544 2.879 0 50 JFAA O=C1CCN(C2CCN(C(=O)CN3Cc4ccccc4O[C@@H](c4ccccc4F)C3)CC2)CCN1 14994604 UFNUYIPKNNARFQ-RUZDIDTESA-N 480.584 2.574 0 50 JFAA COCC(=O)Nc1cc(C(=O)NCc2cnc(C)cn2)cc2ncn(CCc3ccccc3)c12 15006354 LCZXBDTYHLRWHL-UHFFFAOYSA-N 458.522 2.892 0 50 JFAA O=C(c1cccc(OCn2cc(Cl)cn2)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 20606115 YEEPQGODRWVXMR-UHFFFAOYSA-N 466.972 2.781 0 50 JFAA COc1ccc(-c2nn3c(nc2=O)-c2cc(Cl)ccc2N[C@@]32CCCS(=O)(=O)C2)cc1 170620145 KLRMRQBSZDGICE-NRFANRHFSA-N 458.927 2.921 0 50 JFAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1Br 248254075 RDDHTEULAZCMBX-KANFNMMFSA-N 453.292 2.813 0 50 JFAA O=C1C[C@H](C(=O)N[C@@H](CO)Cc2ccc(I)cc2)c2ccc(F)cc2N1 2325850068 KXGOGHYBSMYLEL-ZBFHGGJFSA-N 468.266 2.576 0 50 JFAA COc1cc(C[C@@]2(CCC(=O)N3CCN(c4cccc(C)n4)CC3)CCC(=O)N2)ccc1F 12035418 YXZSGAQHIXMWEY-VWLOTQADSA-N 454.546 2.858 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)(c2cccc(OC)c2)C1=O 12135814 OBILKIQNZKPFPP-XTEPFMGCSA-N 494.588 2.701 0 50 JFAA CCC(=O)[C@H]1CCCN(C(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)C1 12211092 ACPOLHXWVUCNDU-SFHVURJKSA-N 472.611 2.776 0 50 JFAA NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc4cccnc4c3)CC2)C1=O 14539237 ZGALPSABXVZFHD-UHFFFAOYSA-N 471.561 2.562 0 50 JFAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc4c(c3)OCO4)C2)c1 14742826 BHYREBMGWRTUNH-QHCPKHFHSA-N 489.528 2.889 0 50 JFAA CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3C)CC1 14753533 AFCZYFOISPXHOQ-UHFFFAOYSA-N 458.559 2.545 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 14995468 OYGXPXABCSPIBQ-AJTFRIOCSA-N 476.577 2.797 0 50 JFAA CN1CCN(c2cc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)ncn2)CC1 72437879 XDMZFEPEHMOCTK-UHFFFAOYSA-N 456.594 2.709 0 50 JFAA CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)NCCc1c[nH]c2ccccc12 225405770 CQGMSFJCAJPPHT-KHOMTPLRSA-N 475.593 2.842 0 50 JFAA biogenic COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225426756 QGIGXXZUOOJHCA-MMOPVJDHSA-N 492.528 2.527 0 50 JFAA biogenic O=C(c1nc2ccccn2c1CN1CCN2CCC[C@H]2C1)N1CCN(C2CCCCC2)CC1 244594117 DGPZMAYQROQNPZ-QFIPXVFZSA-N 450.631 2.705 0 50 JFAA COC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@]12C 253595939 LGILGNKVRXMEMW-ZDDLARPMSA-N 466.571 2.523 0 50 JFAA CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 1058739 AYOULFJBMSHEOZ-UHFFFAOYSA-N 451.570 2.875 0 50 JFAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2288788 RIPWVCRJXGKLFF-HQMFNGAOSA-N 479.583 2.597 0 50 JFAA CC(C)C[C@@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)/C=C/c1ccccc1Cl)CC2 11814731 AYZCEWQAIULGEQ-SQUSKLHYSA-N 473.021 2.795 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1nc3ccccc3s1)CC2 14540214 VIGHXHHKFWSMFQ-UHFFFAOYSA-N 453.568 2.754 0 50 JFAA COc1ccc(OC)c(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)c1 14990082 XRYKSFIWXNIMTG-FQEVSTJZSA-N 465.550 2.801 0 50 JFAA CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@@H](C)[C@H]24)c1 257372772 NSUJNRIEBKWESB-WLEGHTTQSA-N 490.512 2.896 0 50 JFAA NS(=O)(=O)c1ccc(NCC(=O)Nc2ncc(Cc3ccc(F)cc3F)s2)c(F)c1 1442117189 FJOREOTWGLHGNU-UHFFFAOYSA-N 456.471 2.849 0 50 JFAA Nc1ncnc2c1ncn2CCNC(=O)C(F)(F)c1ccc(OC(F)(F)F)c(Br)c1 1875325666 SGMJIHQWEIYWOS-UHFFFAOYSA-N 495.206 2.978 0 50 JFAA C[C@H](Sc1nc(CC(=O)N[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cs1)C(N)=O 2325852440 GADHRBGWVYJECX-CMPLNLGQSA-N 472.514 2.592 0 50 JFAA Cc1cnc([C@H]2CCCCN2C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)s1 2325896281 VOLPXNMERVGMNU-QZTJIDSGSA-N 452.536 2.580 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1 665531 VFFRYVDUTPXEDS-DJAVKIJBSA-N 481.574 2.856 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 14257367 FYOAJQREYZUOMO-FGGAIWKESA-N 494.569 2.824 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)Cc3cscn3)CC2=O)cc1 14542421 WZTYPSNRMUPPLG-JOCHJYFZSA-N 466.563 2.546 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)c4c(C)noc4C)CC3)C2=O)cc1 14989954 IOVAVBFXHWSLNX-DEOSSOPVSA-N 454.527 2.705 0 50 JFAA COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)c1 245255271 GUNZDWGYZPJSTE-IBXSQZDTSA-N 458.514 2.942 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 631292 YMYJBLLIBQJCHM-PZHBDVNGSA-N 462.527 2.724 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 651547 IKKYVDRRMDNMKL-SRKIZSPNSA-N 475.599 2.977 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(Br)cc1 8444714 UPVKGDNHSBGARJ-DPWKNNTCSA-N 484.375 2.956 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1 8934321 GXGSGJCJKMEHBV-PZDOZLBDSA-N 478.526 2.536 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)C[C@H]2NC(=O)c3ccccc32)C1 14993015 VHDMDMDPYFXKNA-SIKLNZKXSA-N 495.649 2.790 0 50 JFAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c(OC)c1 20568913 PFSKDNHJUKJKQX-HNNXBMFYSA-N 454.570 2.925 0 50 JFAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCC(N2CCOCC2)CC1 23129005 OMFFGTHLQIKIGK-SANMLTNESA-N 481.618 2.658 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(Cc1cccc(OCCO)c1)CC2 23129805 WISPFOFZOKGKSJ-UHFFFAOYSA-N 497.617 2.620 0 50 JFAA COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(SC)cc4)ccc3=O)CC2)c1 61720039 ZSGADOVAQCSYNG-UHFFFAOYSA-N 450.564 2.990 0 50 JFAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCS[C@H]1c1ccccc1F 248003136 OBQUYWMPRFIJKJ-JTSKRJEESA-N 480.631 2.705 0 50 JFAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc1OCC(N)=O 888090141 FCKOBLZNLACAIN-JOCHJYFZSA-N 460.490 2.901 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2cn3c(n2)SCC3)c2c(O)n3ccccc3nc2=O)cc1 1776111957 ZLNAPRYHARGICF-SFHVURJKSA-N 477.546 2.549 0 50 JFAA Cn1c(=O)oc2ccc(CNS(=O)(=O)c3cccc(N4CCO[C@@H](C(C)(C)C)CC4)n3)cc21 1875336389 YUSCJNLESQGQHE-LJQANCHMSA-N 474.583 2.646 0 50 JFAA Cc1c(Br)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)nn1C 1000913 VLDHWODZJCRFIJ-UHFFFAOYSA-N 485.751 2.988 0 50 JFAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 1132727 ZUSUNIRGPISGNY-UHFFFAOYSA-N 451.431 2.920 0 50 JFAA COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)c1 8592630 DSLQBVWHFIWHNF-INIZCTEOSA-N 456.564 2.863 0 50 JFAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N[C@@H]1CCS(=O)(=O)C1 11787528 ATEDJCJCFOMXIJ-HXUWFJFHSA-N 474.579 2.606 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccc(F)cc3)CC2)(c2ccccc2OC)C1=O 12213733 VANYUZHQCWWYSU-HHHXNRCGSA-N 497.567 2.606 0 50 JFAA CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21 15941634 MSBKRQGIWZAZRY-UHFFFAOYSA-N 473.570 2.797 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1cc(F)cc(F)c1)CC3 19741963 QILCIAGMJZFFIU-SFHVURJKSA-N 460.550 2.716 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 678363 QUQOXRVCKUZZAU-VLOXRPPESA-N 480.542 2.521 0 50 JFAA CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2C1=O 1152087 CHRDYMMONVFTST-UHFFFAOYSA-N 465.272 2.644 0 50 JFAA Cc1cc(C)n(CCN(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)n1 11790393 FNRSAPKGRKQWLP-HHHXNRCGSA-N 473.577 2.949 0 50 JFAA Cc1cccc(N2CCN([C@H]3CCc4c(c(C(=O)N5CCSCC5)nn4C)C3)CC2)c1C 14530426 PXRBSCIAUTTWNT-FQEVSTJZSA-N 453.656 2.905 0 50 JFAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)COc1ccccc1)CC2 14539970 RTGQIOSJQUJGOJ-UHFFFAOYSA-N 465.579 2.986 0 50 JFAA COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1 34883932 FJEJHJINOKKDCW-INIZCTEOSA-N 478.509 2.879 0 50 JFAA in-vitro CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@@H](C)C[C@H]1N(C)C 239165237 NSYZCCDSJNWWJL-DXMTZAMESA-N 862.064 2.680 0 50 JFAA investigational O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21 239235639 WKAQMCNXOCFNKJ-SZMXVKILSA-N 452.510 2.651 0 50 JFAA COc1ccc(CNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)cc1 888090754 RKQCBPCZISZIMS-INIZCTEOSA-N 480.540 2.784 0 50 JFAA CS(=O)(=O)N1C[C@@H](C(=O)N2CCC([C@@H]3C(=O)Nc4cc(Cl)ccc43)CC2)Oc2ccccc21 1875253654 XKDURWJUPDNWEW-SFTDATJTSA-N 489.981 2.842 0 50 JFAA C[C@H](NC(=O)[C@H]1C[C@H](n2cc(-c3cc(C(F)(F)F)cc(C(=O)O)c3N)nn2)C1)c1cn[nH]c1 1875355377 IDTSMJLJZNKLJT-KWBADKCTSA-N 463.420 2.796 0 50 JFAA COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 1062434 NGEFQDZEMOTWLC-LJQANCHMSA-N 469.567 2.635 0 50 JFAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1 1220807 ARLXSBRRGUIRHM-VVOOWDFBSA-N 492.553 2.924 0 50 JFAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(Cl)cc4)[C@H]3SC2)s1 2805404 FHUYBQNSNOZWNF-BLLLJJGKSA-N 482.996 2.644 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6489438 LQCGQVLKHZECAF-WVWKGNOCSA-N 464.543 2.816 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1 9380227 QPUPZALDMBUKGX-YWFITGJYSA-N 468.556 2.785 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3cc(CC(C)C)n[nH]3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789286 IKSVBGVXVZPFDN-NTKDMRAZSA-N 459.591 2.730 0 50 JFAA COc1ccc(CN2C[C@H](OCc3ccncc3)CN(C(=O)CCc3ccccn3)CC2=O)cc1 14732620 VHTRJSNQIQSPNU-VWLOTQADSA-N 474.561 2.874 0 50 JFAA COc1cccc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)c1 14986693 OKFYDHAXDZKGGV-RUZDIDTESA-N 458.603 2.836 0 50 JFAA O=C(Nc1cnn(CC(=O)N2CCN(c3ncnc4ccccc34)CC2)c1)c1ccccc1F 19112731 HRSLZSXGZKNSNB-UHFFFAOYSA-N 459.485 2.567 0 50 JFAA CN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1 20058136 RKJAGHNCXDRAPS-UHFFFAOYSA-N 458.422 2.547 0 50 JFAA Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1 67621020 PTHWAOUOJPAECW-UHFFFAOYSA-N 473.595 2.741 0 50 JFAA CCOC(=O)[C@@H]1CCCN([C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)C1 244608572 FEXGHYZXOUGWNE-MOPGFXCFSA-N 474.627 2.976 0 50 JFAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N(C)Cc3ccccc3)CC2)cc1 245256330 PAYDDKOXRPFJPA-AQYVVDRMSA-N 471.623 2.855 0 50 JFAA O=C(Cc1c[nH]c2ccccc12)N1CCN(Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1 263615983 GIVKCQMDJSSDID-VWLOTQADSA-N 456.550 2.918 0 50 JFAA COc1cccc2c1OCc1cn(nn1)CCOc1cccc(c1)CC(=O)N[C@@H]1CCN(C2)[C@H](C)C1 1704327278 QZUQPFULLRJNNL-DENIHFKCSA-N 491.592 2.970 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 2204719 GNVRBTHCRLTQQJ-UHFFFAOYSA-N 466.544 2.764 0 50 JFAA Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1C 4197285 PQDQWIXVAKKLOL-YJBOKZPZSA-N 459.616 2.914 0 50 JFAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 6491898 BHZSUPXRHNCFMF-MKMNVTDBSA-N 488.312 2.609 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(c2ccccc2F)C1=O 12034505 HOSQWHXGJROLFP-HRFSGMKKSA-N 480.536 2.980 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C(=O)c1cccc(C)c1C)CC2 12282597 CMVVDZPQJACDFS-UHFFFAOYSA-N 492.576 2.695 0 50 JFAA CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)/C=C/c1cccs1)CC2 12332803 JJFFWZHUIKHIBP-SHBDEGQCSA-N 450.568 2.960 0 50 JFAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(OC)c(OC)c1 12411388 MLIMLNUJZMITNY-UHFFFAOYSA-N 494.591 2.950 0 50 JFAA O=C(NCCN1CCOCC1)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14536508 YULGGIYAKRLDEZ-SHQCIBLASA-N 464.654 2.822 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3cnn(C)c3)C2)c1 14732379 ROVZCGRIXBJNBK-SANMLTNESA-N 490.604 2.860 0 50 JFAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1 15919235 HHYIXAOUIICUJG-UHFFFAOYSA-N 491.585 2.592 0 50 JFAA COc1ccc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)cc1OC 20353545 OPLSEVKOFZGASO-UHFFFAOYSA-N 460.490 2.820 0 50 JFAA COc1ccc(CCN2C[C@H](C(=O)N(C)C[C@H]3CCCN4CCCC[C@H]34)CC2=O)cc1OC 299754351 CBTONCXVHJOHKF-YPAWHYETSA-N 457.615 2.818 0 50 JFAA biogenic COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@H]1NC(=O)N(c2ccccc2)C1=O 409413505 IJWKJSLBSRACMV-NNWRFLSQSA-N 456.587 2.631 0 50 JFAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2cc3ccc(OC)cc3nc2O)c1=O 824396621 XFDCRWPLDHNSCH-KRWDZBQOSA-N 456.495 2.856 0 50 JFAA biogenic CN(C)[C@@](C)(CC(=O)N1CCC(Cc2cn(Cc3ccc(F)cc3)nn2)(C(=O)O)CC1)C(F)(F)F 1875355123 AURNPESPVGYEMM-NRFANRHFSA-N 499.509 2.974 0 50 JFAA Cc1ccc([C@@H](CNC(=O)c2sc(C)nc2-c2ccccc2)NC(=O)[C@@H]2CNC(=O)N2)cc1 2325877660 WTJJAXJSZOITAT-MOPGFXCFSA-N 463.563 2.696 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(C)cc1 728902 WBLHYEJBDQXYTL-AFHVAHMMSA-N 462.527 2.835 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CC(=O)N(CCN(C)C)C2=O)c1 11816269 WLVSQZKKFWHGEU-CCLHPLFOSA-N 481.568 2.799 0 50 JFAA CSc1nc(C(=O)N2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cs1 12079673 VEYZPODJMZWVAF-MRXNPFEDSA-N 460.585 2.875 0 50 JFAA CC(=O)N1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)CC1 12099059 PLQHIJDJSKXOBW-NDEPHWFRSA-N 473.573 2.984 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)CCC1CCCCC1)CC2 12217325 FOQVQSYEASDOCV-UHFFFAOYSA-N 485.585 2.566 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccc(OC)cc3)C2)nn1 14886929 FKFCVTKEFKFORV-OFNKIYASSA-N 497.983 2.901 0 50 JFAA Cc1cccc(N2CCN(C(=O)c3cn(CC4CCCCC4)cc(C(=O)NC4CC4)c3=O)CC2)n1 15001925 REQFHFJQJQLVPW-UHFFFAOYSA-N 477.609 2.987 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 16700343 VBOKZEUMQHYTRE-FJWZAKCXSA-N 492.553 2.732 0 50 JFAA C[C@H](C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 239672782 BVFSKNVLRRECDX-DUXKGJEZSA-N 464.591 2.794 0 50 JFAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)CC[C@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)C1 299784323 LSAJKQCVKAAASP-IBVKSMDESA-N 473.614 2.782 0 50 JFAA O=C([C@H]1CCCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2F)C1)N1CCOCC1 1875329326 QVALEQKGCSLDHT-PTRHGPIFSA-N 489.563 2.836 0 50 JFAA CO[C@@H](C)C(=O)N1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3F)c2C(C)(C)C)CC1 2325827779 QHPXJKCOPSOXLC-ZDUSSCGKSA-N 451.930 2.677 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1Cl 1065564 YZKAFBPJJDZTRV-UHFFFAOYSA-N 466.943 2.794 0 50 JFAA COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4CCCCC4)cc3)C2)cc1 4196013 HUBOBAVFAQXFDN-HXUWFJFHSA-N 465.550 2.756 0 50 JFAA CC(C)N(Cc1nccn1C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 11936625 SROWJIUANKNUAX-GOSISDBHSA-N 451.493 2.567 0 50 JFAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)CSc1ccncc1)CC2 11965656 FCVMVKRVPZNVBF-FQEVSTJZSA-N 454.556 2.570 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1cccc(F)c1F)CC2 12281574 QEZZNQKIDOONFY-OAHLLOKOSA-N 476.476 2.560 0 50 JFAA CC(C)(CO)NC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14990328 NZKYEQAQXWEEHP-UHFFFAOYSA-N 468.598 2.829 0 50 JFAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)C[C@@H](c1ccccc1)c1ccco1)CC2 14991420 HIALVJIBEVMFFE-LEWJYISDSA-N 468.550 2.831 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)C1 14993011 VHDMDMDPYFXKNA-UGKGYDQZSA-N 495.649 2.790 0 50 JFAA C[C@@H]1CN(CCC(=O)NC[C@@H](c2ccncc2)N2CCOCC2)Cc2cc(Cl)ccc2O1 39489975 UDIVZPWVFWBGOB-GCJKJVERSA-N 458.990 2.898 0 50 JFAA CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c1 2325820224 HZPGNDQAVYHQCV-CTYIDZIISA-N 453.923 2.730 0 50 JFAA CC(=O)NC1(C(=O)NC[C@@H]2c3ccccc3CCN2C(=O)c2cnc(N)c(Cl)c2)CCCC1 2325842879 LVWSKTKUBHXMIP-HXUWFJFHSA-N 469.973 2.622 0 50 JFAA O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2882833 PEKDYTKCTVPSNT-HNNXBMFYSA-N 481.368 2.895 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 6353891 QCOGWFGAZBELKI-JKALPCAWSA-N 451.573 2.915 0 50 JFAA CCOC(=O)CCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1 13304726 QOEPCNAXHAEKPL-UHFFFAOYSA-N 498.575 2.933 0 50 JFAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccsc1)CC2 23337711 CEUABSFZUSIDSZ-UHFFFAOYSA-N 453.564 2.915 0 50 JFAA Cc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(N2CCOCC2)n1 64800252 RWSWMIDIOYJBDF-UHFFFAOYSA-N 450.465 2.995 0 50 JFAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccc3ncsc3c1)CCCC(=O)NCCO2 1857702787 PMMWDGKXJWKEGQ-UHFFFAOYSA-N 466.563 2.766 0 50 JFAA COC(=O)[C@@H](Cc1ccccc1Br)NC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCOCC1 1875311268 RXHFDSPCDRLKLN-QZTJIDSGSA-N 499.402 2.969 0 50 JFAA CCN1CCC(N(C(=O)CSCC(=O)N(C2CC2)C2CCN(CC)CC2)C2CC2)CC1 2325719623 ZKWBPUGXLQFZOU-UHFFFAOYSA-N 450.693 2.670 0 50 JFAA O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2526808 RJLJTSZSIHKGJS-QFIPXVFZSA-N 466.515 2.957 0 50 JFAA in-vitro CN(Cc1nccs1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190565 MFTPSSWUCYDGDX-QHCPKHFHSA-N 452.511 2.923 0 50 JFAA COc1ccc(CN2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)c(C)c1C 14732169 JCPFLATZWLJXSW-HSZRJFAPSA-N 457.615 2.764 0 50 JFAA CN(Cc1ccccc1)C(=O)Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O 44890250 UZIYOCSGZGYLGM-UHFFFAOYSA-N 451.958 2.882 0 50 JFAA CC(=O)O[C@H](C(=O)Nc1ccccc1C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1C 239377886 ODNNSSVHYRRBGB-XPGKHFPBSA-N 556.568 2.607 0 50 JFAA COc1ccc(CN2C(=O)[C@@H](CC(=O)N[C@H](CC(C)C)c3nnc4ccccn34)N=C2O)cc1 253394452 BDQHQOCXODKOJJ-RTBURBONSA-N 464.526 2.656 0 50 JFAA COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471263 ONDDKEFCULDSOU-GOSISDBHSA-N 467.474 2.978 0 50 JFAA CC(=O)N1c2ccc(S(=O)(=O)NC[C@H]3CC[C@H](C(=O)NCc4ccco4)CC3)cc2C[C@@H]1C 1775953546 MVINLMRZXDJXJF-WDSOQIARSA-N 473.595 2.978 0 50 JFAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)c1cc(-c2ccccc2)no1 1857708729 KWMJQZAERXQNNM-RBUKOAKNSA-N 492.507 2.783 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 628105 UWFJGFAFTJASQZ-QCHPHUCNSA-N 494.569 2.824 0 50 JFAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 653124 MCDLBYUYVKFBGZ-UHFFFAOYSA-N 490.319 2.713 0 50 JFAA Cc1nonc1N1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)CC1 11881327 CGWBNGRMDFIOIJ-SANMLTNESA-N 479.581 2.694 0 50 JFAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N(CCO)Cc1ccccc1 12039280 AYULPCRSYVUNAV-MHZLTWQESA-N 457.530 2.690 0 50 JFAA COc1cc(CN2CCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)CC2)cc(OC)c1 14991801 WENLNDZSAVSFJU-UHFFFAOYSA-N 475.549 2.519 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O 19742147 HBNVZYTXFASBDG-AREMUKBSSA-N 499.011 2.503 0 50 JFAA COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C2CC2)CC1 20776655 RTOOUIJPVXCVTN-UHFFFAOYSA-N 450.518 2.750 0 50 JFAA COc1ccccc1CCN1C(=O)[C@@H](CC(=O)NCCn2ccc3ccc(F)cc32)N=C1O 252528044 DYXFERUZQAHXRG-LJQANCHMSA-N 452.486 2.663 0 50 JFAA COc1ccc(-c2noc(CCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)cc1OC 299754360 CSBRSKXTLBIZEI-AEFFLSMTSA-N 464.522 2.884 0 50 JFAA biogenic [C-]#[N+]NC(=N)NCCNc1nc(-c2ccc(F)cc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1 584567152 HYKYKJOEODAXIT-UHFFFAOYSA-N 492.465 3.534 0 50 JFAA CC(=O)N1CSC[C@@H]1C(=O)N1CCC(C)(C)[C@H](CNC(=O)c2ncc(C(F)F)s2)C1 1875354820 QAFACJBRCMQSRX-CHWSQXEVSA-N 460.572 2.607 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4C[C@@H]5C[C@@H](c6ccccc6)[C@H]4C5)ccc3C2=O)C(=O)N1 2325901485 IAGOOIDKJPVUFY-WWGKXEARSA-N 458.518 2.858 0 50 JFAA COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1 3813464 PNILZVBINXNWHW-FHWLQOOXSA-N 499.530 2.713 0 50 JFAA CC(C)CC[C@@]1(C2CCN(C(=O)[C@@H]3CC(=O)c4ccccc43)CC2)NC(=O)N(CCN(C)C)C1=O 14889302 WTBNTIKPCHTJLX-AMGIVPHBSA-N 482.625 2.884 0 50 JFAA Cc1ccc(F)cc1CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 14978603 MCUVINATRNORCF-UHFFFAOYSA-N 454.590 2.955 0 50 JFAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1=O 14990779 MCLSBGQBUFBSJJ-JOCHJYFZSA-N 458.562 2.651 0 50 JFAA O=S(=O)(NCc1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2)c1ccccc1 20204934 UWKSMUGEDUZQDJ-UHFFFAOYSA-N 465.501 2.834 0 50 JFAA CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 238950448 YAQVVCZXSMJVCM-LGRWACDXSA-N 470.566 2.701 0 50 JFAA Cn1nc(C(=O)NC2CCN(Cc3nnn4c3CO[C@@H](c3ccccc3F)C4)CC2)c2ccccc21 263615781 FERVNCOVSSPPPD-XMMPIXPASA-N 489.555 2.970 0 50 JFAA CCOC(=O)c1csc(CCNC(=O)[C@@H]2CC(=O)c3sc(NC(=O)[C@H](C)CC)nc3C2)n1 299762825 BKSUFWAXFUUSAX-NEPJUHHUSA-N 478.596 2.865 0 50 JFAA CC[C@H](C)[C@H](NC(=O)CSc1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)o1)C(=O)OC 1875310437 PKXRCAMWMVFDAN-LZWOXQAQSA-N 470.592 2.980 0 50 JFAA Cc1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)C2)nn1 2325792886 SKYDBVXGJAULMR-QGZVFWFLSA-N 475.544 2.929 0 50 JFAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1 680376 RTOXSIJBKMPZTI-VLOXRPPESA-N 464.543 2.901 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 832396 KEXUDVIVFQKOSM-ZRELAVNMSA-N 480.542 2.521 0 50 JFAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc1 953301 NCSSGMBTFGHDCM-AWEZNQCLSA-N 461.496 2.633 0 50 JFAA O=C(O)CCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 2955557 JHPOMIOTXYHFPO-MHWRWJLKSA-N 475.295 2.930 0 50 JFAA COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 3105429 KVSCMWWEAWSSKC-UHFFFAOYSA-N 451.976 2.626 0 50 JFAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1 3105605 YJRVJSAIFSKOJZ-CYBMUJFWSA-N 460.585 2.739 0 50 JFAA COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1 3942646 OWBFCJROIKNMGD-BQYQJAHWSA-N 451.497 2.803 0 50 JFAA investigational COCCN1C(=O)C[C@](CC(=O)NCc2nc3cc(C)c(C)cc3[nH]2)(c2ccccc2C)C1=O 12241636 XPIGOXSSCBDREO-AREMUKBSSA-N 462.550 2.838 0 50 JFAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@H](C)CO)cc12 14537398 LXIPENQVXNMARV-MRXNPFEDSA-N 454.527 2.833 0 50 JFAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)Cn1cc3ccccc3n1)C2 14537751 ILQPCNNARRIIMZ-UHFFFAOYSA-N 472.549 2.776 0 50 JFAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CO)cnc2n1Cc1ccccc1 14539382 LUTUCAXCYMPWLP-HNAYVOBHSA-N 452.511 2.781 0 50 JFAA COc1ccccc1NC(=O)c1cn(CCNS(=O)(=O)c2ccccc2C(F)(F)F)nn1 15067619 GNXGSWFDNPGBLL-UHFFFAOYSA-N 469.445 2.536 0 50 JFAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 16790973 NRPMEDWUTIXCRN-RKKARLDVSA-N 487.581 2.924 0 50 JFAA COc1ccc2cnn(CC(=O)N[C@H](CCSC)c3nc4ccccc4[nH]3)c(=O)c2c1OC 223239163 UJHHCMFCGHQVDU-QGZVFWFLSA-N 467.551 2.901 0 50 JFAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4c(C)nn5cc[nH]c(=O)c45)cc3C)cnc2c1 1875328899 QLEAXVNXMCSWFF-UHFFFAOYSA-N 471.477 2.800 0 50 JFAA CC(C)[C@H]1c2cc(F)ccc2CCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325896136 RUJQPEUCMGJKAV-GMAHTHKFSA-N 463.509 2.982 0 50 JFAA Cc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 8440403 FWBVMZPTVDYAQK-QHCPKHFHSA-N 499.614 2.698 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 12190089 PXHHSENYVOAGSA-AREMUKBSSA-N 483.540 2.623 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C(=O)c1ccccc1Cl)CC2 12244060 PNTIMAKCNCARJI-UHFFFAOYSA-N 498.967 2.732 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(Br)c1 13562762 XOELAUOMTDQLPE-WWNBULGVSA-N 457.317 2.624 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)OCO3)CC2 14537192 XPPLDWPOMZCZHE-UHFFFAOYSA-N 480.565 2.688 0 50 JFAA O=C(c1ccncc1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14740986 QHDCRHSJAVOLBT-UHFFFAOYSA-N 459.550 2.582 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC(C(=O)NCc4cccs4)CC3)c2C1=O 14986853 FVYVGHZNMWGUBQ-UHFFFAOYSA-N 465.535 2.769 0 50 JFAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(C)C)N[C@@]4(C(=O)N(C)c5ccccc54)[C@H]3C2=O)cc1 15305415 NSMSESWCYLWENI-BLJFENDVSA-N 460.534 2.640 0 50 JFAA CCS(=O)(=O)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 23362480 AHXRZJGQRFBUTN-UHFFFAOYSA-N 458.628 2.592 0 50 JFAA COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757837 MWEKZVSLMVVXCT-LJQANCHMSA-N 455.854 2.643 0 50 JFAA CCOC(=O)C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]21 239274676 ANYNUHFXXQLFIY-GPLANBPFSA-N 498.535 2.964 0 50 JFAA CC(C)Oc1ccc(CN2CCc3nnc([C@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1 257371865 DMMYELZQRBGWSE-NZQKXSOJSA-N 455.603 2.973 0 50 JFAA Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1F 263615321 BTSOUGJRFDKETD-OAQYLSRUSA-N 467.476 2.734 0 50 JFAA COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(n(-c3ccc(OC)cc3)c1=O)CCCC2=O 1114946 BUWKLYYFYNRFEY-QFIPXVFZSA-N 474.513 2.879 0 50 JFAA CCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O 12036905 GAGVPNFGQSFXGC-HXOBKFHXSA-N 450.963 2.791 0 50 JFAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1)N1CCSCC1 12151985 TVEGIBDEUUFZGN-SFHVURJKSA-N 450.564 2.670 0 50 JFAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)CCOc1ccccc1)CC2 14732045 GUAPWRQUBSSMQZ-UHFFFAOYSA-N 459.550 2.972 0 50 JFAA CC[C@@H](C)C(=O)C(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(C)cc3)c2C(=O)OC)C1 14990837 QUACEIXYBGSTEU-OAHLLOKOSA-N 492.619 2.822 0 50 JFAA O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCOCC1)N1CCN(c2ccccc2)CC1 20453545 GPLDYOVHFFDAST-AHKZPQOWSA-N 477.653 2.733 0 50 JFAA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 40651010 VOBDXTSTTMAKHK-VELAIODZSA-N 476.541 2.990 0 50 JFAA C[C@H]1Cc2ccccc2N1CCNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 303078905 SSWKDPYEFDEPPQ-HNNXBMFYSA-N 473.503 2.927 0 50 JFAA COc1cccc(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3)N(C(=O)c3ccccc3)CCC2)c1OC 1704315950 FXDLJXFMILFTFM-ZEQRLZLVSA-N 494.636 2.679 0 50 JFAA COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O 2094664 OOSCHDGFKKEWPV-XUZZJYLKSA-N 461.518 2.676 0 50 JFAA biogenic CCOC(=O)c1csc(CCNC(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)n1 11783849 MPDIWVQPBDJSGX-HSZRJFAPSA-N 477.558 2.798 0 50 JFAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2ccsc2)CC3)cc1 12099316 BPOCHVKBROAUBX-UHFFFAOYSA-N 467.547 2.556 0 50 JFAA CCN(CC)CCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 12160886 JODPTEYNBXMKBV-UHFFFAOYSA-N 477.609 2.894 0 50 JFAA C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2Cc2ccco2)C1 248096526 ZPVQTYSSCUXGIV-XDNAFOTISA-N 495.671 2.528 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O 409414838 POOYLMAHGXGXHC-BVSLBCMMSA-N 474.602 2.610 0 50 JFAA COC(=O)[C@@H](Cc1ccco1)NC(=O)CNC(=O)Cc1csc(-c2ccc(Cl)cc2)n1 1875383565 ZIRWAKWKHQJBDO-QGZVFWFLSA-N 461.927 2.616 0 50 JFAA CCc1nc(C)c(C(=O)NC[C@H](NC(=O)CNC(=O)NC2CC2)c2ccc(C(C)C)cc2)o1 2325850982 MIEKABOVRRONEV-IBGZPJMESA-N 455.559 2.718 0 50 JFAA Cc1c(NC(=O)c2c(NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C)cnn2C)cnn1C 2802322 NXYUPIRNEIHDAK-UHFFFAOYSA-N 472.859 2.920 0 50 JFAA O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCN(c2ccccc2)CC1 3377232 FBBIGAAZFBJYTK-UHFFFAOYSA-N 484.405 2.977 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1Cl)c(=O)n2-c1ccccc1 12445548 SLLSGAYWRXFSLL-UHFFFAOYSA-N 478.892 2.935 0 50 JFAA C[C@H]1CN(CCC(=O)NC[C@H](c2ccncc2)N2CCOCC2)Cc2cc(Cl)ccc2O1 19885734 UDIVZPWVFWBGOB-PGRDOPGGSA-N 458.990 2.898 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1ccc(Cl)cc1)CC2 20779158 ZXWMUQFHNUHVJW-UHFFFAOYSA-N 469.973 2.585 0 50 JFAA COc1ccc(CCNC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1OC 169764785 KQIDWECVVBDRJX-JOCHJYFZSA-N 485.924 2.593 0 50 JFAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(CC(C)(C)C)CCCNC(=O)[C@@H](C)NC2=O 1704319614 YNCQTTQJCGFFFK-LJQANCHMSA-N 470.618 2.542 0 50 JFAA O=C(Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1)[C@H]1CCCN1C(=O)C(F)(F)F 1857797687 XXCKJYXFSRECQJ-CQSZACIVSA-N 453.870 2.762 0 50 JFAA Cc1cc(CC(=O)N[C@H]2CCCOC23CCN(C(=O)c2ccc(Cl)c(O)c2)CC3)n(C)n1 1875362715 PRYWOAUCELFDRT-FQEVSTJZSA-N 460.962 2.600 0 50 JFAA CNC(=O)c1ccc(-c2cccc([C@@H](C)N(C)C(=O)c3cc(S(N)(=O)=O)ccc3O)c2)cc1 2325899675 QSNCLIFXMDAPHJ-OAHLLOKOSA-N 467.547 2.899 0 50 JFAA Cc1ccc(N([C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C 2886134 QUORRAFEJPPCPI-GOSISDBHSA-N 456.568 2.894 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccccc1 6488524 CDPIXOBUCLCZLF-CKNGIZQFSA-N 462.527 2.585 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 8454604 DGFASPKBFISVIJ-PZDOZLBDSA-N 473.558 2.817 0 50 JFAA CC(C)[C@H](C(=O)O[C@H]1CSC[C@@H]1NC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 8856612 GNFTWFDTLCIULL-SLFFLAALSA-N 452.532 2.764 0 50 JFAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 9226892 ASUVLWBARUSIMU-UHFFFAOYSA-N 462.531 2.856 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1ccccc1F)C2 12245270 VMRLUOOLEKCQIL-UHFFFAOYSA-N 468.572 2.832 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2ccc(-n3cccn3)cc2)(c2ccccc2OC)C1=O 14882173 CQNFHHNVWSTYFS-MHZLTWQESA-N 490.560 2.573 0 50 JFAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC 16671294 DMISAQCTXCPHLF-ZHZULCJRSA-N 481.530 2.761 0 50 JFAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N=2 26687688 DKZRIWOBJIEXIA-VOSMRYOYSA-N 464.543 2.816 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2 138052741 INSOEGISNFOBEP-FROCWPDGSA-N 465.893 2.542 0 50 JFAA COc1cccc(-c2noc(COC(=O)C3=CN(Cc4ccccc4)S(=O)(=O)N=C3C)n2)c1 169755116 UMYZRHHPTMBDDZ-UHFFFAOYSA-N 468.491 2.894 0 50 JFAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCCC1 245312780 WUTBWWIQBOZANP-QAQDUYKDSA-N 456.008 2.553 0 50 JFAA C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 252445425 VXTBOKNSSSTTQL-UGKGYDQZSA-N 485.606 2.516 0 50 JFAA Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1S(=O)(=O)Cc1noc(C2CC2)n1 1875343523 MDVFHYCXRAMQOW-LJQANCHMSA-N 457.556 2.712 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2cn3c(n2)SCC3)c2c(O)nc3ccccn3c2=O)cc1 2049511977 JKCBXMCZDDYCDR-SFHVURJKSA-N 477.546 2.549 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@@]4(Cc5cccc(Cl)c5)CCOC4)ccc3C2=O)C(=O)N1 2325898024 PWKQCCRZLUXWNY-NBGIEHNGSA-N 496.951 2.624 0 50 JFAA COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 1076334 YRESQEHVZUTEOD-UHFFFAOYSA-N 452.916 2.929 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 6489347 DFZGZOKCDXOUHV-YMFQVDJJSA-N 452.507 2.946 0 50 JFAA O=C(Cc1ccc(F)c(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11912432 ANPLUVDUSPQSDY-FNZWTVRRSA-N 498.530 2.767 0 50 JFAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2 12040066 MPWPDOFTKAHTSE-FQEVSTJZSA-N 463.582 2.518 0 50 JFAA Cc1ccsc1C(=O)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1 14743635 LPEXPMZMJXMEHJ-UHFFFAOYSA-N 491.617 2.656 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)[C@@H](C)Oc1cccc(Cl)c1)CC2 14753293 REPSQQIXTPZYHI-OAHLLOKOSA-N 488.972 2.592 0 50 JFAA CC(C)[C@H]1CN(C)CCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 20600111 YKYFKWFRDHCRPL-UFHPHHKVSA-N 492.620 2.736 0 50 JFAA C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCCC3=O)CC2)n1CC[C@@H](C)c1ccccc1 1692683065 DZNJWZWVCGPMFR-MOPGFXCFSA-N 488.658 2.673 0 50 JFAA COc1cc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)ccc1S(C)(=O)=O 1875308981 KYBBTLOTRVUDJU-GFCCVEGCSA-N 461.508 2.727 0 50 JFAA COc1ccc(NS(=O)(=O)Cc2ccc(NC(=O)[C@H]3Cc4ccccc4S3(=O)=O)cc2)cc1 1875343763 UDEQJUXFEFYMME-JOCHJYFZSA-N 486.571 2.974 0 50 JFAA O=C(NC[C@H]1Cc2ccccc2CN1C(=O)c1nnn2ccccc12)c1cccc2[nH]ncc12 1875360608 JPISJRYHIXQXNX-GOSISDBHSA-N 451.490 2.603 0 50 JFAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 1058439 OVXKMPJRMFZHLN-QGZVFWFLSA-N 465.597 2.573 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)CSc4ccncc4)CC3)C2=O)cc1 11790207 SFFMSADXSNYFCB-VWLOTQADSA-N 482.606 2.974 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccc(C)cc3C)CC2)(c2cccc(OC)c2)C1=O 12211846 HUDWDHZPLFIHOM-MUUNZHRXSA-N 493.604 2.694 0 50 JFAA CCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 53184498 JQZRFLBCVGXGAL-UHFFFAOYSA-N 461.566 2.673 0 50 JFAA COCC[C@@H](Cc1ccco1)NS(=O)(=O)c1ccc(N[C@@H]2CCOC[C@@H]2CO)c(Cl)c1 1875342874 LGNWWJNWFNEXEY-TWOQFEAHSA-N 472.991 2.668 0 50 JFAA COC(=O)c1cc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C)s1 2325776608 ARVXKMSNBNZZQF-UHFFFAOYSA-N 468.553 2.702 0 50 JFAA OCCN(CCO)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626537 QCHVBMYVHVSEJH-HNNXBMFYSA-N 486.204 2.967 0 50 JFAA C[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1 2818648 SMYQWVLSPQICQG-ZDUSSCGKSA-N 458.321 2.935 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)COc3ccccc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11966290 CCBXTBXURYFUOO-RLWLMLJZSA-N 470.614 2.879 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc(CN3C[C@@H](c4ccccc4)CC3=O)n2C)cc1 12427808 BUVJIZVXCRYKNO-SFHVURJKSA-N 479.562 2.849 0 50 JFAA Cc1c(Cl)cccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C1 14539019 PXWCEPFXZAOAAD-JHVJFLLYSA-N 465.941 2.962 0 50 JFAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 14542026 JHOZDHFTUVLUPG-UHFFFAOYSA-N 494.640 2.662 0 50 JFAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(Cc2ncc[nH]2)CC3)cc1 14543670 NGNNJEXXGUOCKR-UHFFFAOYSA-N 457.538 2.546 0 50 JFAA COCCn1cc(C(=O)NCCc2cccc(Cl)c2)c(=O)c(C(=O)N2CCC[C@@H](C)C2)c1 15003799 RJJMWPLKWIIYSU-QGZVFWFLSA-N 459.974 2.993 0 50 JFAA CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 15785190 PLGAQHLGNYQMSS-SFTDATJTSA-N 468.579 2.729 0 50 JFAA COc1cc([C@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc(Br)c1OCc1ccccn1 21146885 NTPRRGGLUNZPLV-NVXWUHKLSA-N 459.300 2.843 0 50 JFAA COCCNC(=O)c1cn([C@H]2CCCN(C(=O)c3ccc(-c4ccccc4F)cc3)C2)nn1 299802826 QUDLBJMGFXJCBQ-IBGZPJMESA-N 451.502 2.938 0 50 JFAA Cc1c(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cnn1-c1ccccn1 1875240674 XAZMMMRUUUICFM-QFIPXVFZSA-N 488.592 2.608 0 50 JFAA Cc1nc2ccccc2n1CC(=O)NC[C@]1(C)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329450 WTSYKFYFHPTMJS-MUUNZHRXSA-N 489.620 2.743 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 1194537 JIVNXGJYKLIPMI-ZRELAVNMSA-N 480.542 2.521 0 50 JFAA Cc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 8440405 BXBILRQZYMJZFU-QHCPKHFHSA-N 499.614 2.698 0 50 JFAA COc1ccc(OC)c(CC(=O)N2CCC3(CC[C@H](CNC(=O)c4ccccn4)O3)CC2)c1 14966346 TXXUEPUXWPQVSK-HXUWFJFHSA-N 453.539 2.612 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(Cc3ccccn3)C2)nn1 15002396 NTGPDTVAHLKVGG-QUCCMNQESA-N 488.470 2.611 0 50 JFAA CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C 239539280 AWCHIGSETVHEJE-XFQAVAEZSA-N 469.563 2.659 0 50 JFAA COc1ccc(-c2nn3ccn(CC(=O)N[C@H](C)CCc4ccccc4)c(=O)c3c2CO)cc1 263619044 WPZNIQLYRBYAHD-GOSISDBHSA-N 460.534 2.801 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 2760605 MLPZTIMDHDQQBZ-SRKIZSPNSA-N 475.599 2.977 0 50 JFAA CN(C[C@@H]1CCCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790565 WUSPOXYHVKDUGD-OFVILXPXSA-N 453.514 2.835 0 50 JFAA CCOC(=O)N1CCC(NC(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C)CC1 12034382 IOVKQSFSXIODCN-UHFFFAOYSA-N 464.526 2.997 0 50 JFAA CCCN(C[C@H]1CCCO1)C(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 12041694 JKZFBHZECYGWNN-LJQANCHMSA-N 474.627 2.976 0 50 JFAA CCOC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 12152305 CTMUSPXODSYIDD-AMGIVPHBSA-N 477.561 2.921 0 50 JFAA CCOC(=O)CN(C)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14993841 MPRGGURXLXMQNO-IBGZPJMESA-N 475.586 2.505 0 50 JFAA O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 15721181 IDAUTLPLQAQNMW-GOTSBHOMSA-N 478.501 2.747 0 50 JFAA in-vitro COc1ccc(Br)cc1CNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(C)CC2)C1 20684456 YDZJIDBGZXGXAS-INIZCTEOSA-N 488.448 2.763 0 50 JFAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 252694609 NHTYZBCBARXSMU-AFYVEPGGSA-N 475.586 2.634 0 50 JFAA biogenic Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCc2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1 1318155822 WTHUHONOHWTYGW-HHHXNRCGSA-N 481.512 2.679 0 50 JFAA O=C(CCCn1nnc2ccccc2c1=O)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942413 KDTLIUYMXCIYNU-KESTWPANSA-N 459.550 2.903 0 50 JFAA CC(=O)Nc1ccc(C(=O)N2CCCC[C@H](C3CN(C(=O)c4ccc(O)nc4)C3)C2)c(F)c1 1875359061 SIHDVPYKOQACAO-KRWDZBQOSA-N 454.502 2.899 0 50 JFAA CC(C)CC[C@]1(C2CCN(C(=O)CSc3ccccn3)CC2)NC(=O)N(CCN(C)C)C1=O 11881875 KNNZXTKPEIUBQQ-XMMPIXPASA-N 475.659 2.701 0 50 JFAA O=C1N[C@@](c2cccnc2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C(=O)N1C[C@@H]1CCCO1 11982235 DIVKCHGTYRWCQA-NEKDWFFYSA-N 488.588 2.978 0 50 JFAA COc1ccc(NC(=O)CN2C(=O)/C(=c3/sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 13204911 JHGMLDDTPPSLME-GHVJWSGMSA-N 482.521 2.821 0 50 JFAA COc1ccc(OC)c(CC(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)c1 14530980 OCEVEUWDGFUSAE-UHFFFAOYSA-N 495.605 2.824 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1c(OC)cccc1OC)CC2 14533272 KHQDNYLRWGIMNQ-UHFFFAOYSA-N 468.554 2.544 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccccc2)CC(=O)N(Cc2ccc(OC)cc2)C1 14754860 QLEXKGMEYMYBKL-XMMPIXPASA-N 453.583 2.793 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)CCCCc1ccccc1)CC2 14999902 GKQWLQMOCZYICH-UHFFFAOYSA-N 483.634 2.844 0 50 JFAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN1CCC[C@@H](C(=O)OCC)C1 20167417 GRENPEIBBOQHEQ-QGZVFWFLSA-N 466.538 2.676 0 50 JFAA Cc1cc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@H]2CCCO2)n(C)n1 20388861 VURFNNCYDXMGLR-GOSISDBHSA-N 451.527 2.893 0 50 JFAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCc2ccc(Cl)cc2C1 242047853 VQQMJYDVYHPLHN-SFHVURJKSA-N 455.363 2.968 0 50 JFAA CC(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 252693322 CFHPYBICEFNNRW-TVFCKZIOSA-N 455.596 2.684 0 50 JFAA biogenic O=C(CCc1ccc(O)nn1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857699606 VXJJIOLPSOTWHZ-NRFANRHFSA-N 452.555 2.740 0 50 JFAA O=C(Nc1ccc(F)cc1)[C@@H]1CCc2ccccc2N1C(=O)c1cn(CC(=O)N2CCCC2)nn1 1875253216 BVSCRBCZSUPMCU-QFIPXVFZSA-N 476.512 2.640 0 50 JFAA Cc1cccc(N2CC[C@@H](NC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)C2=O)c1 1875331988 IOUIZLJVYIHRFC-OAQYLSRUSA-N 454.486 2.935 0 50 JFAA CN([C@H](C(=O)O)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2 2325822446 XYIBHOPAFGYGFU-INIZCTEOSA-N 464.348 2.770 0 50 JFAA CC(C)C[C@H](C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)C(C)C 2325825029 ACYVTGWWNBBBTN-LBPRGKRZSA-N 460.394 2.763 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)NC)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1 709920 YNSIUKZDUISMHU-IBGZPJMESA-N 499.589 2.561 0 50 JFAA O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 862383 AYOYKECBFMKPCN-UHFFFAOYSA-N 468.325 2.510 0 50 JFAA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 4058300 HVWBJGZFJCPGQZ-UHFFFAOYSA-N 494.621 2.929 0 50 JFAA CC[C@H](C)C(=O)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 11814906 XNRUHCWDIVQPKV-RXFWQSSRSA-N 454.615 2.900 0 50 JFAA Cc1cc(C)c(C(=O)N2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c(=O)[nH]1 11937771 WNYTVLYKPBORFO-UHFFFAOYSA-N 450.583 2.973 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(c2ccccc2F)C1=O 12034509 HOSQWHXGJROLFP-DCFHFQCYSA-N 480.536 2.980 0 50 JFAA CC(C)C[C@@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)Cc1ccc3ccccc3c1)CC2 12194787 NZOXFGDNPKGDRS-HSZRJFAPSA-N 476.625 2.824 0 50 JFAA Cc1ccc2nc(C(=O)N3CCc4c(c(C(=O)NCc5ccccn5)nn4CC4CC4)C3)cn2c1 14531024 SCDUXQVIHBRKTA-UHFFFAOYSA-N 469.549 2.773 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1C 16384002 GNIZILIISFXGCE-UHFFFAOYSA-N 471.623 2.749 0 50 JFAA CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1 16394026 OSQIBFCWJMGEPI-UHFFFAOYSA-N 460.552 2.976 0 50 JFAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CNCCCN1CCOCC1 19228486 HBAABKVITIPFCK-UHFFFAOYSA-N 455.584 2.984 0 50 JFAA CN1CCN(C[C@H]2C[C@@H](C(=O)NC[C@H]3CCCO3)CN(Cc3ccc4ccccc4c3)C2)CC1 23352315 FUHGNFJKHXHDCP-XSBVVTFOSA-N 464.654 2.821 0 50 JFAA CN1CCCC[C@H]1C(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 104358814 IZXZTGMTSDPFMU-HFZDXXHNSA-N 495.649 2.856 0 50 JFAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 226410100 NLCOBXVNIUNOCV-LPWJVIDDSA-N 450.494 2.665 0 50 JFAA O=C1NCc2cc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)ccc21 2325899186 SCXQPMZSMKPOPJ-UHFFFAOYSA-N 458.677 2.994 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1 627989 OQCZRDWKZXSHGS-PZHBDVNGSA-N 462.527 2.724 0 50 JFAA COc1ccc([C@]2(CC(=O)N3CCN(C(=O)c4ccco4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 11882041 SVMCKUCEQLWSPB-MHZLTWQESA-N 495.576 2.706 0 50 JFAA Cc1cc(C)cc(N2CCN(C(=O)Cn3cc(NC(=O)CCC(=O)c4ccccc4)cn3)CC2=O)c1 11909002 WNCFBSKRIUKQIC-UHFFFAOYSA-N 487.560 2.977 0 50 JFAA CSc1nc(C(=O)N2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cs1 12079672 VEYZPODJMZWVAF-INIZCTEOSA-N 460.585 2.875 0 50 JFAA CO[C@@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C1 14534651 FWSUHIFTESKDNV-HSZRJFAPSA-N 467.541 2.805 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3c(C)nc4sccn34)CC2)C1=O 14750600 RTRYOSMOUYSHEZ-UHFFFAOYSA-N 495.605 2.719 0 50 JFAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(c3ncccn3)CC2)CC(=O)N(Cc2ccccc2)C1=O 14964110 OMZLNMMJOZKLFX-MUUNZHRXSA-N 483.572 2.721 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)CC3CCCC3)CC2)c1)C[C@H]1CCC(=O)N1 15068854 JTJYSGBKKYFQRZ-HSZRJFAPSA-N 456.631 2.500 0 50 JFAA Cn1ccnc1CN1CCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 299779508 SCUJOSRNWYXKGN-AREMUKBSSA-N 498.027 2.747 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 409415122 UGLFKQGMTPSJCI-MOVOHNSSSA-N 492.620 2.927 0 50 JFAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cn[nH]c4)C3)[C@@H]2CCCC(=O)N1 1857740092 HLIHZKAJGFUQGV-NGVUMRSOSA-N 457.619 2.830 0 50 JFAA O=C(CCS(=O)(=O)NC(=O)c1ncc(F)c2ccccc12)N[C@H]1CCO[C@@H](c2ccccc2)C1 1875342525 VNXMCUIEKLJQBN-LAUBAEHRSA-N 485.537 2.860 0 50 JFAA Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCC2(c3ccc4c(c3)OCO4)CC2)cc1 2325700880 HNAMGDZVSDUZIT-UHFFFAOYSA-N 465.535 2.736 0 50 JFAA CC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@H]32)cc1 2785064 YKBYLLJCTOVQHU-MSOLQXFVSA-N 470.283 2.584 0 50 JFAA CCOC(=O)c1csc(CCN[C@H]2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)n1 14541703 RTJAYLPMJDZYSU-IBGZPJMESA-N 493.633 2.941 0 50 JFAA COCC(=O)Nc1cc(C(=O)N[C@H](C(=O)OC)C(C)C)c2c(c1)ncn2CCc1ccccc1 14880951 JEABSQCERVCMNH-QFIPXVFZSA-N 466.538 2.791 0 50 JFAA COc1cccc(CNC(=O)C2CCN(c3cccc4c3C(=O)N(C3CC3)C4=O)CC2)c1OC 14887711 WCHMEYUUODVLFS-UHFFFAOYSA-N 463.534 2.995 0 50 JFAA Cc1cc(=O)c(C(=O)NCc2cccnc2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 14985964 RHOSWWHOVAWIKR-UHFFFAOYSA-N 478.568 2.934 0 50 JFAA O=C(N=c1[nH]nc(SCC(=O)N2Cc3ccccc3C2)s1)c1ccc(N2C(=O)CCC2=O)cc1 1857800349 GJQQAUPDXGGIRJ-UHFFFAOYSA-N 493.570 2.500 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 759309 ITPYWPMKEIYXPS-DDYRAIOVSA-N 454.529 2.589 0 50 JFAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)cc2)n1 904552 MRXDFTBPLWRAGP-KRWDZBQOSA-N 465.535 2.886 0 50 JFAA Cc1ccccc1N1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 11913533 DLHZQSCAZNGFGY-NDEPHWFRSA-N 476.621 2.601 0 50 JFAA CC(=O)N1CCN(C(=O)[C@H]2CC(=O)c3sc(NC(=O)CCC4CCCCC4)nc3C2)CC1 12098971 BJTDTASQJOYAAP-QGZVFWFLSA-N 460.600 2.878 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1csc(C)n1)C2 12218287 JZEQWYUIAGRYHI-UHFFFAOYSA-N 457.599 2.529 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC(Oc3ccccc3OC)CC2)(c2ccccc2F)C1=O 14958150 IYCFLRXLHHRILI-MHZLTWQESA-N 498.551 2.938 0 50 JFAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 14992925 MURHPCRLKJEZKO-FQEVSTJZSA-N 463.582 2.518 0 50 JFAA COC(=O)c1ccc(CNC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)cc1 15070112 WWRUOSWOQQUNCD-LJQANCHMSA-N 496.589 2.661 0 50 JFAA Cc1cn(CC(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c(=O)nc1O 1857704137 FPUMJNIZABEPTB-QFIPXVFZSA-N 468.598 2.746 0 50 JFAA C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(C(=O)Nc2nncs2)CC1 1875253260 ZUCLWDQAFBLZOI-LLVKDONJSA-N 482.488 2.581 0 50 JFAA CC(=O)N[C@@H](Cc1c[nH]c2c(C)cccc12)C(=O)NS(=O)(=O)c1cnc(C(F)(F)F)c(C)c1 1875351537 ZUPBBKZYGFWHKZ-KRWDZBQOSA-N 482.484 2.751 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc2c1CCCC2 2732611 FLGMDDOVRVOBOP-HNNXBMFYSA-N 494.639 2.885 0 50 JFAA CCn1ncc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(N)=O 2781066 USCKLSUJOONGJE-UHFFFAOYSA-N 463.258 2.886 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(C/C=C/c3ccccc3OC)C2)nn1 12149455 BWOBNSXAOJWZSX-HGGRVWGASA-N 481.578 2.780 0 50 JFAA CCCn1ncc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc(C3CC3)nc21 20606927 JABZCSHAQUOLRB-UHFFFAOYSA-N 459.597 2.927 0 50 JFAA O=c1c2c(Cl)c3c(=O)n(-c4cccc(O)c4)c(=O)c3c(Cl)c2c(=O)n1-c1cccc(O)c1 23549841 DQVRFDQGOSGPRX-UHFFFAOYSA-N 469.236 2.609 0 50 JFAA CN1CCCC[C@@H]1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 104443698 SZQHJLSUXTTZLS-ATIYNZHBSA-N 495.649 2.856 0 50 JFAA CCOC(=O)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 239274675 ANYNUHFXXQLFIY-DKALOYHTSA-N 498.535 2.964 0 50 JFAA COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 245257234 XIRPMCFAZOEDPY-FHWLQOOXSA-N 473.595 2.923 0 50 JFAA O=C(C[S@@](=O)Cc1ccc(Br)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819498 GSXCVAQNIVVLAG-NDEPHWFRSA-N 467.360 2.822 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 628102 UWFJGFAFTJASQZ-VZIOXZNFSA-N 494.569 2.824 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CCCC3=O)cc1 1121085 OVXHYXFQRPDULG-UHFFFAOYSA-N 471.922 2.910 0 50 JFAA O=C1CC[C@](CCC(=O)N2CCN(Cc3ccc(F)cc3)C(=O)C2)(Cc2ccc(F)cc2)N1 11783280 KNHGTEDDEUEKGG-VWLOTQADSA-N 455.505 2.807 0 50 JFAA CCC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCCOC)C2=O)C1 11971194 OXQIIWJHNSAKAP-XDHUDOTRSA-N 462.974 2.981 0 50 JFAA CN(C)CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 12245836 GWKSBHXTDFVJFI-MHZLTWQESA-N 496.583 2.538 0 50 JFAA COc1ccc(Cn2c(=O)c3ccccc3n(CCNC[C@H]3COc4ccccc4O3)c2=O)cc1 25578932 MHLOGGRMOVAXNR-NRFANRHFSA-N 473.529 2.650 0 50 JFAA Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1 819941 AIQIVNWLEQCYCY-UHFFFAOYSA-N 476.620 2.594 0 50 JFAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1 1148483 LYDMABBCOIEDIR-UHFFFAOYSA-N 460.293 2.559 0 50 JFAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3cn(C)nc3C)cc2c(OC)c1OC 11813153 NUJMSGGZDJSCDR-GOSISDBHSA-N 455.559 2.553 0 50 JFAA COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1 13124835 IBBTULHGQHRVHA-JCMHNJIXSA-N 473.485 2.919 0 50 JFAA C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(Cc3nc(-c4ccccc4)cs3)CCN2C1=O 14744439 WTXQMHKHMSNNDG-XANCMCCPSA-N 476.602 2.927 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cnn(C)c2C)n2c(s/c(=C/c3ccccc3)c2=O)=N1 20602243 GQVOGQRAQOPOTF-XOYGFPHKSA-N 469.570 2.916 0 50 JFAA CN(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1 59759783 OZQJVFISQGUYMZ-UHFFFAOYSA-N 458.584 2.540 0 50 JFAA CCCNC(=O)CN(C)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 486097770 QRWMTQJTICKWRK-INIZCTEOSA-N 470.599 2.682 0 50 JFAA CCC(CC)C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1704316745 ACTSNQSERKGNLU-URXFXBBRSA-N 495.576 2.528 0 50 JFAA CC[C@@H](C)CN(CC)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 1875327454 YCDLYNXBDZZQIR-GOSISDBHSA-N 464.632 2.904 0 50 JFAA COC(=O)[C@@H]1C[C@H](OC)CN1C(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(Cl)ccc2F)c1 2325822098 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LFKPJYXPCMIRBN-UHFFFAOYSA-N 484.699 2.926 0 50 JFAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21 2745858 LMGSMAGEQSSXER-UHFFFAOYSA-N 456.553 2.768 0 50 JFAA CC(C)C[C@@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)c1ccc3ccccc3c1)CC2 11787438 IVJBBSPZGLYCRQ-JOCHJYFZSA-N 462.598 2.895 0 50 JFAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCC(C(=O)N5CCOCC5)CC4)C3)nc(C)c2c1 12218086 PCACBPBRFJOJQV-NRFANRHFSA-N 495.624 2.651 0 50 JFAA CCOc1cc(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)ccc1O 14882550 SUOBACSMHNRUCW-HSZRJFAPSA-N 464.570 2.963 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 14995464 OYGXPXABCSPIBQ-WXVAWEFUSA-N 476.577 2.797 0 50 JFAA O=C(NCCN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)C(=O)Nc1ccc(F)cc1 16361481 AWRXEFQYZLLSMP-UHFFFAOYSA-N 467.328 2.645 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc4c(c2)CCCN4C)CCO3)CC1 23366808 PYMRYRRHGOIGQK-UHFFFAOYSA-N 462.594 2.768 0 50 JFAA COC(=O)C[C@H](c1ccc(C)o1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225411825 IFXJDPXZMUAPBH-ZIFCJYIRSA-N 480.517 2.723 0 50 JFAA biogenic CCOC(=O)C1=C(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)NC(=O)N[C@H]1c1ccc(C)o1 239359513 AEKIFCXUZVOLSD-HSBHSCLGSA-N 458.511 2.634 0 50 JFAA CSCC[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 245226117 IPHORCMKDDWGJP-QZYYRFMYSA-N 453.560 2.976 0 50 JFAA Cn1c(CNC(=O)CN2C[C@H](c3ccccc3)CC2=O)nnc1SCc1ccc(F)cc1 12278931 SKADUQBGEVWKDP-GOSISDBHSA-N 453.543 2.879 0 50 JFAA O=C1CN(Cc2cccn2-c2ccccn2)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 14541078 MZXOCSVRSOIJID-RUZDIDTESA-N 475.593 2.924 0 50 JFAA COc1ccc(CCC(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1OC 15001830 LGIOSEBHCZRHKO-LJQANCHMSA-N 455.559 2.592 0 50 JFAA COc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1 15856100 FYLQHDCOXKWBNJ-UHFFFAOYSA-N 451.567 2.980 0 50 JFAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccncc5)CC4)c3CO2)cc1 169758895 VLYCBEJCADWGQN-QHCPKHFHSA-N 475.549 2.727 0 50 JFAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@@H]12 238899359 FXXPMNMDMFDBKP-SAOCDVCDSA-N 476.963 2.648 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)sc(C)c1C 247813445 DWCTXZDSNYNDLN-MDXXILDGSA-N 483.521 2.722 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(Cl)c1Cl 1118895 ZEGOGPKUUPWHOD-UHFFFAOYSA-N 486.377 2.871 0 50 JFAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2746212 URODFBXVUZEVIP-MRXNPFEDSA-N 456.553 2.673 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11910172 ZRPHMECSDKNLSG-WXVAWEFUSA-N 496.608 2.935 0 50 JFAA O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)C1CCN(c2cccc3c2C(=O)N(CCn2cccn2)C3=O)CC1 14995540 PXMYOBAQJGRCEM-HLAWJBBLSA-N 473.577 2.724 0 50 JFAA CCc1ccc(CN2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)o1 20777326 PPGRSAYGGNDCNJ-UHFFFAOYSA-N 456.568 2.799 0 50 JFAA COc1ccc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2)c2cccnc12 55071363 PZVHZGCOHHZDMP-NRFANRHFSA-N 450.514 2.732 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@@H]3CCSC3)cc(c1)-n1ccnc1-2 1875240222 NBEPTPRASUMMSA-GOSISDBHSA-N 464.547 2.792 0 50 JFAA Nc1ncnc2c1ncn2CCNC(=O)c1ccc(NC(=O)CSc2cccs2)cc1 1875325117 HYAVTHMJAHITPK-UHFFFAOYSA-N 453.553 2.631 0 50 JFAA CC(C)Cc1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1875363346 NPAXFHSPPITLNE-RBDMOPTHSA-N 488.606 2.658 0 50 JFAA Cc1nc(NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c2c3c(sc2n1)CCC3 2325897618 ATQPDGIDICUUON-KRWDZBQOSA-N 461.547 2.862 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)c3cnsn3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12213442 JKDYDANAERXBPE-OAQYLSRUSA-N 468.583 2.516 0 50 JFAA COc1cccc(CNC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)c1 14967274 JXYYZPDYKMVQTH-GOSISDBHSA-N 468.579 2.883 0 50 JFAA CC(C)c1nnc2n1CCN(C(=O)Cn1nc(Cc3ccccc3)c3ccccc3c1=O)CC2 14975145 RHDSKPRGJQNLNY-UHFFFAOYSA-N 456.550 2.787 0 50 JFAA CCN1C(=O)C[C@](CC(=O)N2CCN(C(=O)c3ccco3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 15007921 QAOFHPFLVKQAJU-HSZRJFAPSA-N 491.466 2.690 0 50 JFAA COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O 245310740 KGIUARDSEPWGMX-TUFLPTIASA-N 451.910 2.810 0 50 JFAA Cc1cnc(NCCN(C)c2ccccc2)c(S(=O)(=O)N2C[C@]3(C(F)(F)F)C[C@]3(CO)C2)c1 1875335913 LNOJNJVSBAXTGQ-NHCUHLMSSA-N 484.544 2.874 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)[C@@H](C)C2)cc1 786189 OSYGPULKENGRRE-KRWDZBQOSA-N 468.597 2.568 0 50 JFAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2070990 YEJYUOQJGQXWJY-LCPUNJGISA-N 493.610 2.987 0 50 JFAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 2887313 MYDMKIGACGYEEN-UHFFFAOYSA-N 456.973 2.884 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8435146 GRPSDVHXEMPTIS-XOYGFPHKSA-N 494.569 2.824 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 9327391 WJIVFVWCNODZEQ-PRWBYUBPSA-N 498.582 2.794 0 50 JFAA Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2ncnc(NC[C@H]3CCCO3)c12 11788346 FSVRGMYUBQLHHH-OAHLLOKOSA-N 455.540 2.782 0 50 JFAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)c1cnc2ccccn2c1=O 12161388 MMTNQYLBQXPSHA-DEOSSOPVSA-N 497.555 2.980 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 14257368 OUDJHSZOVHTBOU-XOYGFPHKSA-N 494.569 2.824 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2cc3ccccc3[nH]2)CC1=O 14733096 VKXRVAIAXYUFGX-OAQYLSRUSA-N 479.533 2.609 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C(=O)c2sc3ncnc(NCCCN4CCOCC4)c3c2C)C1 14990896 OUUMCRNOWPGSMD-QGZVFWFLSA-N 475.615 2.549 0 50 JFAA O=C(OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1nnc(O)c2ccccc12 745884772 BUEHQTVKNJFCIF-UHFFFAOYSA-N 495.845 2.908 0 50 JFAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCC1(Cc2nnc3ccccn23)CCCCC1 886025407 NMCNZQDCXMJPKU-HXUWFJFHSA-N 474.565 2.869 0 50 JFAA O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)N[C@@H](CCO)c1ccc(Cl)c(Cl)c1 1875326343 HBYASXHVXQANNX-IBGZPJMESA-N 480.396 2.850 0 50 JFAA CS(=O)(=O)NC[C@H]1CCCCN1C(=O)N[C@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O 2325828841 SJFXSQKXHJDIHA-PBHICJAKSA-N 477.414 2.602 0 50 JFAA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc2c(c1)OCO2 1059522 PIXXOWMAIDJAET-UHFFFAOYSA-N 466.523 2.911 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1cccc(F)c1F)CC2 11782998 UTHJZCYDPQZMFY-UHFFFAOYSA-N 483.471 2.515 0 50 JFAA COc1ccc(F)c(C[C@@]2(CCC(=O)N(Cc3cccnc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)c1 11965822 CNTYQICGWTYKRE-FNZWTVRRSA-N 482.556 2.508 0 50 JFAA O=C(NCCN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccccc1 19830786 PDLWOTQSDKJXGL-UHFFFAOYSA-N 470.573 2.718 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(Cc1cc3ccccc3o1)CC2 19839035 IRSIIZPXGWUCHM-UHFFFAOYSA-N 475.549 2.678 0 50 JFAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCC1(N3CCOCC3)CCCCCC1)C2 23354112 QBSQXERCHWXJFH-OAQYLSRUSA-N 457.663 2.918 0 50 JFAA O=C(c1ccc2c(c1)OCO2)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 54281453 YDMZSUSXOKZDEN-UHFFFAOYSA-N 457.486 2.623 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1Cc1ccccc1 138055617 DFFMFVYYJCWRFH-RTXPOLOASA-N 466.335 2.876 0 50 JFAA CCOC(=O)Cc1csc(NC(=O)C[C@H]2N=C(O)N(Cc3ccccc3Cl)C2=O)n1 252522984 BOVQDKJUKOTHMS-CQSZACIVSA-N 450.904 2.556 0 50 JFAA COc1ccc([C@H]2Cn3nnc(CN4CCN(C(=O)c5ccc6cc[nH]c6c5)CC4)c3CO2)cc1 263617112 MCYQXURVOYPRDR-RUZDIDTESA-N 472.549 2.998 0 50 JFAA O=C1C[C@@H](Cc2ccc(NC(=O)C(=O)NCc3ccc(CN4CCc5ccccc54)cc3)cc2)C(=O)N1 2325879425 VGYKXJGHZWFSIZ-HSZRJFAPSA-N 496.567 2.709 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl 2881330 OUWNWNKXMGVEIL-UHFFFAOYSA-N 486.377 2.871 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8435150 DIDUBECVQDPBOQ-UBXANZILSA-N 450.516 2.513 0 50 JFAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)NCc2ccc(N3CCCC3=O)cc2)c1 12100377 DNHAUSFMODXEDW-UHFFFAOYSA-N 461.522 2.516 0 50 JFAA CCOC(=O)[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 12152307 CTMUSPXODSYIDD-AJTFRIOCSA-N 477.561 2.921 0 50 JFAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc4c(c3)OCO4)C2)c1 14742827 BHYREBMGWRTUNH-HSZRJFAPSA-N 489.528 2.889 0 50 JFAA O=C(Cc1cccs1)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14749120 MAGABELXSLIUSK-UHFFFAOYSA-N 450.564 2.593 0 50 JFAA COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2cnn(C(F)F)c2C)cc1OC 20602044 OYUOTMHAHQXSTH-UHFFFAOYSA-N 469.514 2.771 0 50 JFAA CC(C)c1cc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)[nH]n1 299760842 RLYAKOPXYOQBCZ-RXFWQSSRSA-N 497.571 2.847 0 50 JFAA COc1ccc(C(=O)N2CCc3ncn4c3[C@H]2c2cccc(c2)OCCCNC(=O)C4)cc1OC 1775981075 HWGBGCUFMPAKIG-XMMPIXPASA-N 476.533 2.587 0 50 JFAA C[C@@H](NC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1)c1ccc(-n2cc(C(N)=O)nn2)cc1 1875254449 DZRUVOKVSVUQPQ-VGOFRKELSA-N 476.537 2.735 0 50 JFAA C[C@@]1(CNC(=O)c2cn(-c3ccccc3)cn2)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329358 RUIJVPAZZAKFRC-MUUNZHRXSA-N 487.604 2.884 0 50 JFAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCN(c2ncccn2)CC1 2325879484 WXICJYBXDSFWGF-UHFFFAOYSA-N 466.386 2.874 0 50 JFAA Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1 781016 OWZBFZYXKUYKHU-LJQANCHMSA-N 468.579 2.899 0 50 JFAA COc1ccccc1N(CC(=O)Nc1ccc(I)cc1)S(C)(=O)=O 1165900 WWDUJQFBVKGNPF-UHFFFAOYSA-N 460.293 2.705 0 50 JFAA CCOC(=O)C1=C(CSc2nncn2C)NC(=O)N[C@H]1c1cc(OCC)ccc1OCC 4195606 XBSBRTUKKWMFGJ-SFHVURJKSA-N 461.544 2.576 0 50 JFAA COc1cc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c(OC)c1 8598371 WTDMOMYWKYYRDW-UHFFFAOYSA-N 481.958 2.891 0 50 JFAA COc1ccccc1OCC(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cncs2)C1 11790403 DORPOGFCGQINPG-UHFFFAOYSA-N 452.536 2.749 0 50 JFAA O=C([C@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 12246979 XFUMHMKCBWCYRM-HSZRJFAPSA-N 490.947 2.913 0 50 JFAA Cc1cc(C)n(CC(=O)N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)n1 12432969 YRVUHISYBREUOF-UHFFFAOYSA-N 450.499 2.541 0 50 JFAA CCCCN1C(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C(=O)N=C1O 229959390 GWQIMPQCXCGNOU-DCFHFQCYSA-N 485.544 2.732 0 50 JFAA NC(=O)c1c[nH]c2ncnc(N[C@@H]3CN(C(=O)c4cccc5[nH]ncc45)Cc4ccccc43)c12 1875358653 DDSHRGHHMBIVJV-LJQANCHMSA-N 452.478 2.742 0 50 JFAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1 1131521 CGOSMBJVGOOJRC-UHFFFAOYSA-N 457.483 2.504 0 50 JFAA COc1ccc(OC)c(-c2ccc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(N(C)C)n2)c1 11909457 BAXJAXKJJCYEFH-UHFFFAOYSA-N 495.624 2.778 0 50 JFAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cn(C)nc1C)CC2 14542913 MCZIIDDKQOXOEI-UHFFFAOYSA-N 469.586 2.573 0 50 JFAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(Cc1ccc(C)s1)CC2 14879331 DJHXWRSNJXMJOW-UHFFFAOYSA-N 459.612 2.928 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3ccccc3N(C)C)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14884848 HSRBKHGCKDLVEU-CLOONOSVSA-N 456.587 2.875 0 50 JFAA COc1ccc(CN2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)c(OC)c1 14995478 PZBZNHHJSNMNOW-UHFFFAOYSA-N 498.605 2.661 0 50 JFAA CC(C)[C@H]1CN(C)CCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 15001643 RPLXEMKGRISWLO-ATIYNZHBSA-N 466.557 2.606 0 50 JFAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2 20149115 PKVDMEFRGXAEGE-QHCPKHFHSA-N 468.642 2.794 0 50 JFAA COc1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)c1 64024113 RQDMUVVIKXAKQC-QUCCMNQESA-N 460.460 2.833 0 50 JFAA Cc1nc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc(-n2cccn2)n1 65363291 GFXDIPADLXCJEG-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225426719 QGIGXXZUOOJHCA-PLMTUMEDSA-N 492.528 2.527 0 50 JFAA biogenic CN1C(=O)NC(=O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O 248052299 RMRVIABLFVZZDC-AVRDEDQJSA-N 458.440 2.651 0 50 JFAA O=C(COc1ccccc1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 299770060 OPBRTSSXZCOKGW-UHFFFAOYSA-N 459.550 2.599 0 50 JFAA CC[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(O)nc2c1 1875258165 LLJJEFDJJBZTGJ-DJJJIMSYSA-N 470.526 2.660 0 50 JFAA O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c[nH]c3ncc(Br)cc23)CC1 2325819612 KVDCKMDFOWHXMG-UHFFFAOYSA-N 467.320 2.611 0 50 JFAA C=CC(=O)N(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 2325889937 FATRCGBISHOOLB-UHFFFAOYSA-N 492.395 2.745 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccccc2)c(OC)c1 1127974 OGXOYJZDHXWQRI-UHFFFAOYSA-N 469.519 2.637 0 50 JFAA COc1ccc(CCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC 2984192 ANEBPTPEEMWWIF-UHFFFAOYSA-N 471.373 2.591 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1 6553516 LCFRXPZRUGJEHR-UHFFFAOYSA-N 460.552 2.692 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O 11786511 NSPCUPMINRDDJR-UQBPGWFLSA-N 460.546 2.667 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(C(=O)Cc1cc(F)cc(F)c1)CC2 11881323 UUBADXSZJIXUMN-HNNXBMFYSA-N 485.487 2.847 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)CC1 12207921 IYGITLFCPCEKDV-MHZLTWQESA-N 477.561 2.883 0 50 JFAA COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(Cc1cc(OC)ccc1F)CC2 14882522 GINTWAWTLZEAMU-UHFFFAOYSA-N 467.497 2.815 0 50 JFAA Cc1cnc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)cn1 14885382 MWNXSMRLPHMNQB-VWLOTQADSA-N 465.529 2.720 0 50 JFAA COCCn1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(C(=O)NC2CCCCCCC2)c1 14993984 LHFCTWMWIQADEG-UHFFFAOYSA-N 461.603 2.762 0 50 JFAA Cc1ccsc1C(=O)N1CCN(CCOc2cccc(CN(C)C[C@H]3CCC(=O)N3)c2)CC1 14994060 CFXSGJPNIBSZHX-OAQYLSRUSA-N 470.639 2.604 0 50 JFAA COc1ccc([C@H](CC(=O)NCCCn2cccn2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585143 FNYQUGNIJIVNCN-KRWDZBQOSA-N 471.510 2.605 0 50 JFAA biogenic COc1ccc([C@@H]2Cn3nnc(CN4CCN(C(=O)NCCc5ccccc5)CC4)c3CO2)cc1 263616967 LKPZHKQHYSDHIK-VWLOTQADSA-N 476.581 2.628 0 50 JFAA CCOC(=O)c1coc(N2CCN(C(=O)c3cc(Br)c4[nH]c(C)nc4c3)CC2)n1 2325827058 UIPYRPWPFKHBGG-UHFFFAOYSA-N 462.304 2.761 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)CC1 916070 ONWBWNUONCPYOG-UHFFFAOYSA-N 495.985 2.845 0 50 JFAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1 5344830 BMAFBEBAOGNILU-RMKNXTFCSA-N 475.577 2.874 0 50 JFAA CC[C@H](C)[C@H](NC(=O)c1cc(NS(C)(=O)=O)cc2ncn(CCc3ccccc3)c12)C(=O)OC 12151630 FYSVVIHAQRPQQK-KKSFZXQISA-N 486.594 2.968 0 50 JFAA COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)sc2c1CCCC2 13896690 GTKWUQAYGLYDMT-UHFFFAOYSA-N 451.570 2.665 0 50 JFAA COc1cc(CN[C@H]2CCc3c(c(C(=O)N(C)Cc4ccco4)nn3C)C2)cc(OC)c1OC 14534595 BBXUWZRKDOHUMP-KRWDZBQOSA-N 468.554 2.958 0 50 JFAA O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12 14750223 YPTKUTRWBSRGFF-BVSLBCMMSA-N 484.387 2.979 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 14883360 GQYUQARGFODVQY-HOFKKMOUSA-N 476.577 2.797 0 50 JFAA CC(C)N(Cc1cnn(C)c1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 19113151 VMHVXEMYGGAVBK-IBGZPJMESA-N 451.493 2.567 0 50 JFAA N=c1[nH][nH]c(CCCNC(=O)c2ccc(-c3nn[nH]n3)s2)c1-c1nc2ccccc2s1 1875358437 WFCLGPIXCFNSST-UHFFFAOYSA-N 451.541 2.703 0 50 JFAA O=C(c1cn2cc[nH]c(=O)c2n1)N(CCO)Cc1cccc(OCc2ccccc2Cl)c1 1875362667 OOQWUXHZZRWFLV-UHFFFAOYSA-N 452.898 2.890 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl 677717 DJJQMHIHEJFLEN-JAORQVBISA-N 482.945 2.987 0 50 JFAA O=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCN(c3ncc4ccccc4n3)CC2)c1 11783262 WCIQETJTFHQYGX-UHFFFAOYSA-N 497.559 2.777 0 50 JFAA CCc1cc(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)n(C)n1 14539735 UOBAFSOSSFWZRP-UHFFFAOYSA-N 474.609 2.891 0 50 JFAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2csc(C)n2)C3)c1 14752150 HYTVKYINMQHUGY-UHFFFAOYSA-N 451.552 2.796 0 50 JFAA COc1cccc(OC[C@@H](O)CNC(=O)CC[C@@]2(Cc3ccc(SC)cc3)CCC(=O)N2)c1 14962433 XZDBEWNKDKOKTF-DFBJGRDBSA-N 472.607 2.945 0 50 JFAA COc1cc(OC)c(OC)cc1CN1CCc2nnc(CCNC(=O)C3CCCCC3)n2CC1 19745098 WCACLENLTPCNNI-UHFFFAOYSA-N 471.602 2.601 0 50 JFAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 19928460 HORCBQPIKAPPHH-UHFFFAOYSA-N 467.522 2.581 0 50 JFAA COCCN1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 23374482 OHTWDXMWYYQAKU-HXUWFJFHSA-N 470.614 2.961 0 50 JFAA COc1ccccc1N1CCN([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 96300832 XKMNUGMZPJOTKC-SFHVURJKSA-N 491.329 2.754 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)CC1 169757830 AFAFUOXOTOFFDQ-QHCPKHFHSA-N 496.951 2.575 0 50 JFAA Cn1c(=O)c(CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cc2ccccc21 1875239901 UPTRJTFGEUNMHU-QFIPXVFZSA-N 474.605 2.931 0 50 JFAA COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 1140410 DUKBMJFRUQMGAW-UHFFFAOYSA-N 455.330 2.949 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3nc4ccccc4[nH]3)CC2)C1=O 11784318 BIRNLYPTBZTYQJ-MHZLTWQESA-N 491.592 2.963 0 50 JFAA O=C1N[C@](c2ccccn2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C(=O)N1C[C@H]1CCCO1 11787297 NNNRQMUCWWPLJK-DFHRPNOPSA-N 488.588 2.978 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 11814563 LEXJZVRGBTUKQN-JTSKRJEESA-N 466.456 2.809 0 50 JFAA CCOC(=O)N1CCN(c2nc(CN3CCCC[C@@H]3C(=O)OC)nc3c(C)cccc23)CC1 12097113 AUMVYQVOADFNTL-LJQANCHMSA-N 455.559 2.744 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc4ccccc4n3)N(Cc3ccccc3)C2)nn1 12152034 HPROQTJLNFGFMJ-QPPBQGQZSA-N 470.533 2.745 0 50 JFAA O=C(C1=CCCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12247112 ISWQOXIFVYGGCT-PXDATVDWSA-N 452.555 2.747 0 50 JFAA O=C(c1ccnc(Cl)c1)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14533648 MOIDEAYLMASONV-UHFFFAOYSA-N 465.941 2.651 0 50 JFAA CCOc1cc(CN2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)ccc1OC 14537603 NKMRJTJATIXPER-UHFFFAOYSA-N 464.566 2.771 0 50 JFAA CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1 19831429 ZSMDWSCUKJKCDK-UHFFFAOYSA-N 485.028 2.828 0 50 JFAA O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 206237281 XJNHCXPFCUQEBU-OAQYLSRUSA-N 474.521 2.547 0 50 JFAA C[C@@H](C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)N1C(=O)c2ccccc2C1=O 1100532 KVJSDZCNIKBYAP-UONOGXRCSA-N 467.547 2.769 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)CCc1c[nH]c3ccccc13)CC2 12079941 LKNOALNQKUQXPT-UHFFFAOYSA-N 494.617 2.545 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)Cc3ccccc3)C2)(c2ccccc2F)C1=O 12134279 MIYOJVLGUYSIOF-PIKZIKFNSA-N 494.563 2.909 0 50 JFAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 14543093 UHZZGLBLJFQYJK-UHFFFAOYSA-N 469.586 2.573 0 50 JFAA CCOc1ccccc1N1CCN([C@@H]2CCc3c(c(C(=O)N4CCSCC4)nn3C)C2)CC1 14753091 JODGLKYVUXJTNP-LJQANCHMSA-N 469.655 2.687 0 50 JFAA COC(=O)[C@@H]1CCCN1C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14969133 WQLQJIJFFUQKIF-QHCPKHFHSA-N 494.592 2.912 0 50 JFAA CC(=O)c1ccc(N2CCN(C(=O)C[C@]3(c4ccccc4Cl)CC(=O)N(C)C3=O)CC2)cc1 14986426 CCBRPOVIXKFRQB-VWLOTQADSA-N 467.953 2.908 0 50 JFAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 19740765 MAUIJYIPPQQPBN-UHFFFAOYSA-N 453.539 2.846 0 50 JFAA O=C(Cn1cc(NC(=O)CSc2ccccc2)cn1)NCC1(N2CCOCC2)CCCCC1 23128861 SMSLVRMVTKIOCV-UHFFFAOYSA-N 471.627 2.765 0 50 JFAA CC[C@]1(C2CCN(Cc3nccs3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 64002178 MNTXRXHCXNKBHH-GAJHUEQPSA-N 456.568 2.896 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100603546 LCBTYESDOSLVJA-VATUJKLESA-N 459.498 2.840 0 50 JFAA CN1CCN(c2cc(N3CCC[C@]4(CCc5cnc(-c6ccccc6)nc54)C3)nc(N)n2)CC1 1704338967 AEPZQIDXQDFQRF-SANMLTNESA-N 456.598 2.752 0 50 JFAA C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1)c1ccc(-n2cc(C(N)=O)nn2)cc1 1875254448 DZRUVOKVSVUQPQ-JTSKRJEESA-N 476.537 2.735 0 50 JFAA O=C(CN1CCC[C@@H](CNC(=O)c2ccccc2)C1)Nc1ccc(-c2nn[nH]n2)c(Cl)c1 1875341132 HNQKCOBRBKJYAI-HNNXBMFYSA-N 453.934 2.601 0 50 JFAA O=C(CCCCCCCCCn1cc(-c2ccc(C(=O)O)cn2)nn1)NC[C@H]1CCCC(=O)N1 1875356741 WECSSCZWJHANRZ-LJQANCHMSA-N 470.574 2.944 0 50 JFAA CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H](C3CN(C(=O)c4ccc(O)nc4)C3)C2)c(F)c1 1875359062 SIHDVPYKOQACAO-QGZVFWFLSA-N 454.502 2.899 0 50 JFAA CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CSc1nnc(-n2cccc2)s1 2884761 IAOPDUYREZINSF-UHFFFAOYSA-N 469.512 2.552 0 50 JFAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)cc1OC 12243586 NWBWZXINFPZDAI-LJQANCHMSA-N 465.550 2.801 0 50 JFAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(OCCO)cc3)CC2)C1=O 14532350 XXAZINQLPUEJEC-UHFFFAOYSA-N 451.567 2.919 0 50 JFAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCC([C@@H](C)N3CCOCC3)CC2)c1=O 14979544 JZNJHSUYOROWGM-OAQYLSRUSA-N 488.673 2.853 0 50 JFAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1 19921110 BOPRKHDZIRJTNN-UHFFFAOYSA-N 464.595 2.877 0 50 JFAA O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@@H]1C[C@H]1c1ccc(Br)cc1 109759516 YAVLXAUODWAZMJ-DLBZAZTESA-N 485.425 2.951 0 50 JFAA COc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1OC 169757874 PKUICSSDUPGMMH-FQEVSTJZSA-N 457.870 2.873 0 50 JFAA COC(=O)c1cn([C@@H](CCSC)c2nc(-c3ccc(OC)cc3)no2)cc2c(=O)[nH]nc1-2 263587689 KDLCASPFJBWRDG-INIZCTEOSA-N 455.496 2.864 0 50 JFAA CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 503996176 WRZCTNADBXUVGP-SDZDHKAXSA-N 479.526 2.633 0 50 JFAA biogenic CC[C@H](NC(=O)NC1CCN([C@@H]2CCCC[C@H]2O)CC1)[C@@H]1CN(Cc2ccccc2)CCO1 1478136225 OCARLQMXGOCNJB-LIONHTAISA-N 458.647 2.733 0 50 JFAA O=C(Cn1ccc2c(cnc3ccnn32)c1=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942479 QZGOBHGJGAUQDG-NRFANRHFSA-N 492.539 2.600 0 50 JFAA C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 1875300350 ZWDYZQWAJQGKKM-SPLOXXLWSA-N 487.965 2.826 0 50 JFAA Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)N3Cc4cccnc4N4C[C@H](O)C[C@@H]4C3)cc12 2325757724 ZONOVYCDGDDUOQ-RTBURBONSA-N 480.532 2.596 0 50 JFAA COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc2c(n(-c3ccc(OC)cc3)c1=O)CCCC2=O 1114947 BUWKLYYFYNRFEY-JOCHJYFZSA-N 474.513 2.879 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(C(=O)CC1CC1)C2 12245957 ALVCBDFQKXQJAC-UHFFFAOYSA-N 462.593 2.741 0 50 JFAA Cc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3CCCc3ccccc3)C2)s1 14543258 LBTIDPOSBCJXPP-UHFFFAOYSA-N 491.617 2.656 0 50 JFAA COc1cccc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)c1 14967279 JXYYZPDYKMVQTH-SFHVURJKSA-N 468.579 2.883 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2)cc1OC 16675974 JWOJGKRSVBNFGI-UHFFFAOYSA-N 455.536 2.606 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N1CCc3ccccc31)c(=O)n2-c1ccccc1 20220697 PEOSWOTZTIGZQC-UHFFFAOYSA-N 496.523 2.801 0 50 JFAA CCc1cc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)n(C)n1 20541781 LGKHPEWTFUPWEP-QFIPXVFZSA-N 451.615 2.959 0 50 JFAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1 21795736 UFJOAVVTJVKOCK-UHFFFAOYSA-N 463.508 2.910 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)CC1 169757829 AFAFUOXOTOFFDQ-HSZRJFAPSA-N 496.951 2.575 0 50 JFAA Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H](n3cc(C(=O)NC4CC4)nn3)CC2)c(C)cc1Cl 257372139 KYAZNHCFRNLXIP-IYBDPMFKSA-N 451.980 2.903 0 50 JFAA NC(=O)c1ncn2c(-c3ccco3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nc12 1875350290 HUNNLHWONHYSAL-UHFFFAOYSA-N 450.886 2.704 0 50 JFAA C[C@@](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)(C(N)=O)c1ccccc1 2325729127 SZAXOQMOSDHBEV-CPJSRVTESA-N 465.575 2.757 0 50 JFAA O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 1118137 BGDXFEUIYLMUOR-UHFFFAOYSA-N 481.368 2.895 0 50 JFAA Cn1c(SCC(=O)N2N=CC[C@@]2(O)C(F)(F)F)nnc1-c1ccc(Br)cc1 13960156 DEJKRBBQARNOPX-CQSZACIVSA-N 464.267 2.806 0 50 JFAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1=O 14995628 VSAJSMNSFCMIBS-UHFFFAOYSA-N 466.582 2.680 0 50 JFAA CO[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1 14999602 IPKSJUIMYGDNAJ-ATIYNZHBSA-N 465.550 2.575 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc[nH]3)c(=O)n2[C@@H]1c1ccc(Br)cc1 20608472 GXGDNIOOSFGNKH-QIPHDZALSA-N 472.364 2.889 0 50 JFAA CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)Nc1ccc(O)c(S(N)(=O)=O)c1 1447082458 QZGRSQOWMQUCSS-JOCHJYFZSA-N 455.536 2.515 0 50 JFAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(CCCO)CCCNC2=O 1704331991 OBWUQNYVEPVMPL-UHFFFAOYSA-N 473.545 2.841 0 50 JFAA C[C@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2ccc(=O)n(-c3cnn(C)c3)c2)c1 1875307069 JOMVTBFQLLDEJY-INIZCTEOSA-N 466.517 2.775 0 50 JFAA O=C(CN1CCCCCC1=O)N[C@H]1C[C@@](CNC(=O)C2SCCS2)(c2ccccc2)C1 1875347399 NVFXRDXYCFHMKD-QRTMHTFLSA-N 461.653 2.528 0 50 JFAA Cc1cc(NC(=O)Cn2c(=O)c(=O)[nH]c3ccccc32)n(-c2cccc(Br)c2)n1 2325703737 VMAJXZAENHURLN-UHFFFAOYSA-N 454.284 2.585 0 50 JFAA COc1ccc2cc(C(=O)N[C@@H](CNC(=O)c3n[nH]c(C)c3O)c3ccccc3F)n(C)c2c1 2325876987 GOAXDIQNGTVDFE-SFHVURJKSA-N 465.485 2.964 0 50 JFAA CCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 784343 NWXORBXLWRXZCO-IBGZPJMESA-N 478.567 2.593 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2nc(C)cs2)(c2ccccc2OC)C1=O 14879901 GRIKDDVQAQCMNX-MWTRTKDXSA-N 459.568 2.713 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cccc4ncccc24)CC3)cc1 20599581 CCXDLLHMRBPEMV-UHFFFAOYSA-N 456.550 2.866 0 50 JFAA CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)cc2)CC1 72434169 CCMMFUSUPXZLGR-UHFFFAOYSA-N 474.602 2.758 0 50 JFAA Cc1ccc(C2=NN(C(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)[C@H](c3ccco3)C2)cc1 239274955 AZNIVSYYCAJSMT-SBHAEUEKSA-N 477.517 2.984 0 50 JFAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CC[C@H](c3cc(O)nc(=N)[nH]3)C2)cc1 1875325451 NRCCCTRTTZOMEU-WMZHIEFXSA-N 472.549 2.771 0 50 JFAA CC(C)(NC(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1)c1cn(C[C@H]2CCCCNC2=O)nn1 1875360386 HDIDIULFFJJFJV-MRXNPFEDSA-N 496.593 2.641 0 50 JFAA COCCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 2864345 AFLBQXVZTJGKDL-UHFFFAOYSA-N 456.948 2.705 0 50 JFAA NC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9849774 NEIMOFPAJZHALI-UHFFFAOYSA-N 498.432 2.951 0 50 JFAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1)N1CCSCC1 12151984 TVEGIBDEUUFZGN-GOSISDBHSA-N 450.564 2.670 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2)(c2ccccc2C)C1=O 12281408 SUFRYDPWARHEED-NDEPHWFRSA-N 491.588 2.520 0 50 JFAA CO[C@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C1 14534652 FWSUHIFTESKDNV-QHCPKHFHSA-N 467.541 2.805 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccsc2)C1 14538591 DRMRAGCTJYDUMA-OAQYLSRUSA-N 457.596 2.529 0 50 JFAA Cc1nc(C)c(C(=O)N2CCc3c(c(C(=O)N4CCC(O)CC4)nn3CCc3ccccc3)C2)s1 14749926 KGVRXGXMOUVJND-UHFFFAOYSA-N 493.633 2.995 0 50 JFAA CCOc1ccc(CN2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCCCCC2)cc1 14977585 NOHXBTLJGKQFDN-UGKGYDQZSA-N 455.559 2.682 0 50 JFAA Cc1cc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc(N2CCCC2)n1 65362496 YSJQSSKONSJDAY-UHFFFAOYSA-N 455.506 2.915 0 50 JFAA O=C(c1ccc2c(c1)-c1ccccc1C2)N1CCN(S(=O)(=O)c2ccc3nc(O)[nH]c3c2)CC1 746367976 SMOVVZPKHTVXLC-UHFFFAOYSA-N 474.542 2.986 0 50 JFAA CCOc1cc(CCCn2c([C@H]3CCOC3)nnc2N2CCC(C(N)=O)CC2)ccc1OC 1767520116 WHAROVXBVIBCKT-IBGZPJMESA-N 457.575 2.524 0 50 JFAA CCn1nc(CC(C)C)cc1C(=O)N1[C@H]2CC[C@@H]1CNC(=O)c1ccc(C)c(c1)OCCNC(=O)C2 1857714196 VDBBJGMOSTUJGD-FCHUYYIVSA-N 495.624 2.712 0 50 JFAA Cc1ccc(-c2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cc1Br 1875355474 KZAJVUUQCWYSTM-LJQANCHMSA-N 480.322 2.766 0 50 JFAA CCc1ccccc1NC(=O)CN1CCN(c2nc3ccccc3nc2N2CCOCC2)CC1 2325852875 WYMLUHXMMWGERB-UHFFFAOYSA-N 460.582 2.790 0 50 JFAA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(I)cc1 665145 YTSUFFPCFBUQCF-UHFFFAOYSA-N 450.685 2.862 0 50 JFAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 1135673 JBJKEFARBITKLK-UHFFFAOYSA-N 479.518 2.519 0 50 JFAA COc1cccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1171385 LTIHJIDEJBUOBR-UHFFFAOYSA-N 453.520 2.937 0 50 JFAA COc1ccc(C(=O)N[C@H](Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1 1232880 UBPSXSDVKNUIIB-HNNXBMFYSA-N 452.747 2.881 0 50 JFAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(I)cc2)cc1 2858037 FPFVTBZAWAEYEA-MRXNPFEDSA-N 484.315 2.918 0 50 JFAA COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2cccc3ccccc23)CCCC1 4197126 XPPWOFVVNDFVPR-UHFFFAOYSA-N 452.515 2.949 0 50 JFAA Cc1cc(C)n(CCN(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)n1 12166799 MZIWKCITQSNKSS-HHHXNRCGSA-N 473.577 2.949 0 50 JFAA O=C(Cc1ccsc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 15070016 JBOWNOVGWPZOAM-DVECYGJZSA-N 468.579 2.551 0 50 JFAA CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)CC1 15919246 QUXZBBSJLLCIGK-MRXNPFEDSA-N 472.991 2.551 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccccc1C)CC2 19229478 XCQQYZNJGNCEAK-FQEVSTJZSA-N 453.583 2.722 0 50 JFAA COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1 43013490 IMXHGCRIEAKIBU-UHFFFAOYSA-N 495.540 2.912 0 50 JFAA in-vitro CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1N(C)C 239415175 TYQXKHPOXXXCTP-HAFYMVLOSA-N 790.001 2.747 0 50 JFAA Cc1c(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)[nH]c2c1C(=O)CCC2 1875241870 JQBYLLMFWPBOFI-FQEVSTJZSA-N 478.593 2.875 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)c3ccnn3C)CC2=O)cc1 14532433 ZIMJZDXMWFMVDG-OAQYLSRUSA-N 466.513 2.638 0 50 JFAA O=C(Nc1cccc(Cl)c1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14541298 XPHLQUOKWHRHRM-WBAXXEDZSA-N 477.348 2.800 0 50 JFAA CC(=O)c1cc(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3cccnc3)C2)cs1 14744504 JOEHMSPCCFSSCD-OAQYLSRUSA-N 471.579 2.642 0 50 JFAA Cc1ccc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cnn(C)c3C)C4=O)CC2)s1 14989123 LGEQSMGVYXYVJV-UHFFFAOYSA-N 463.563 2.857 0 50 JFAA O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCC1(N2CCOCC2)CCCCCC1 19744993 HBWBYKIRRIASDM-UHFFFAOYSA-N 481.626 2.820 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(Br)c3)CC2)cc1 19853113 VGOYSIYABPNAGA-UHFFFAOYSA-N 455.374 2.973 0 50 JFAA O=C(O)CN1C(=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]2c1ccc(Cl)cc1 238899356 FXXPMNMDMFDBKP-CQXVLEBTSA-N 476.963 2.648 0 50 JFAA CCCN(CC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1)[C@H]1CCCN(Cc2ccccc2)C1 250074453 SAUIGLCLUQXKFC-GOTSBHOMSA-N 487.670 2.866 0 50 JFAA COC(=O)Nc1cc(NC(=O)C(=O)N2CCN(Cc3cccc4cccnc34)CC2)ccc1F 1875253814 HPDTWAXVDMVREI-UHFFFAOYSA-N 465.485 2.835 0 50 JFAA Cc1cccc(N2CC[C@H](NC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)C2=O)c1 1875331987 IOUIZLJVYIHRFC-NRFANRHFSA-N 454.486 2.935 0 50 JFAA O=C(/C=C/c1cncnc1O)N[C@H]1CCOC12CCN(C(=O)c1cccc3ccccc13)CC2 1875359946 UKNWRRXDOLUXRX-UVIRAJKCSA-N 458.518 2.929 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccc(C)c4)C(=O)C3)CCC(=O)N2)cc1OC 12155874 PSAZDKSTNVDBCP-NDEPHWFRSA-N 493.604 2.855 0 50 JFAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)CC1CCCCC1)CC2 14531213 HMVKJXSNMZXTQE-FQEVSTJZSA-N 459.635 2.599 0 50 JFAA CCN(CC)C(=O)CO[C@H]1CN(Cc2ccccc2)CC(=O)N(Cc2ccc(OC)cc2)C1 14754862 QLEXKGMEYMYBKL-DEOSSOPVSA-N 453.583 2.793 0 50 JFAA Cc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc([C@H](NC(=O)[C@@H]3CCOC3)C(C)C)n2CC1 14983305 CGTYDAHHBMJBSO-HOYKHHGWSA-N 478.597 2.545 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)[C@@H](C)c2ccc3c(c2)OCCO3)(c2cccc(OC)c2)C1=O 15002884 SHYKVXVHXXDFMY-XRHLQHRESA-N 496.560 2.719 0 50 JFAA Cc1cc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)on1 20293807 MNAJGIURWJYKGP-AREMUKBSSA-N 475.501 2.957 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(Cc1cc(F)cc(F)c1)CC2 20450853 MJEZTVWUSPMSIQ-UHFFFAOYSA-N 486.519 2.717 0 50 JFAA O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NCc1ccc(F)cc1 44900665 YDDJNGRERCSDEB-UHFFFAOYSA-N 455.921 2.679 0 50 JFAA O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 169683660 FELFTSHHDGBNSM-LOCCHRAXSA-N 487.339 2.997 0 50 JFAA CCOC(=O)C1=CC2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]21 239274677 ANYNUHFXXQLFIY-HSVKQZPVSA-N 498.535 2.964 0 50 JFAA CC(C)CCC(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 299766994 GNAYKMARVUOXGA-RUZDIDTESA-N 460.594 2.895 0 50 JFAA O=C(COc1ccc(N2CCN(C3CCCCC3)CC2)nn1)NCc1nc(-c2ccccc2)no1 12156422 RELIEYHZIWCNQP-UHFFFAOYSA-N 477.569 2.677 0 50 JFAA CCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12247555 UEKSZTHOJWBWDY-HOFKKMOUSA-N 479.577 2.965 0 50 JFAA O=S(=O)(NCCC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12374645 TUVUSCMZXUSLBB-UHFFFAOYSA-N 468.641 2.592 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc(C)c(C)c2)CC1=O 14532845 MRNPCHYZGGFPPU-QHCPKHFHSA-N 468.550 2.745 0 50 JFAA CCCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@H]32)C1=O 229903212 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COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)CCCc1cccs1)CC2 12513211 JREGRLURHRBNPF-UHFFFAOYSA-N 475.636 2.515 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(C(=O)Cc1cccc(F)c1)C2 15000790 FLTWZOAJKGYULU-UHFFFAOYSA-N 466.556 2.586 0 50 JFAA CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)sc(C(N)=O)c1C 20168049 XOWKBOMOJYUNBT-UHFFFAOYSA-N 464.975 2.746 0 50 JFAA CO[C@@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]14[C@@H]2CC[C@@]1(C)[C@@H]3CC[C@H]1C(=O)COC(C)=O 253595889 KEOOAUOUZQFIKC-HFGZCEMKSA-N 478.582 2.930 0 50 JFAA CCOc1ccccc1N1CCN(C(=O)C[C@]2(c3ccc(OC)cc3)CC(=O)N(C3CC3)C2=O)CC1 299769569 QNJZBWZZOVZNHZ-MUUNZHRXSA-N 491.588 2.992 0 50 JFAA COc1cc(C(=O)NCC(C)(C)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 12381810 QSXMQRQTNHXQCX-UHFFFAOYSA-N 490.553 2.924 0 50 JFAA CC(C)Cc1cc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CC3CC3)C2)n(C)n1 14733352 KWMCSSXIFXNODX-UHFFFAOYSA-N 475.597 2.749 0 50 JFAA O=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(C(=O)CC2CCCCC2)CC3)CCN1 14748940 YINAIRBMEGOXEO-UHFFFAOYSA-N 491.636 2.943 0 50 JFAA COC(=O)[C@@H]1C[C@H](O)CN1C(=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 257372879 RKYPLHATGRPXGA-MAHMSQJXSA-N 488.625 2.818 0 50 JFAA Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc4c(c2)no[n+]4[O-])C3)s1 299784654 HWUGZHWIKHKWKB-UHFFFAOYSA-N 463.519 2.663 0 50 JFAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4csc(=N)[nH]4)C3)[C@@H]2CCCC(=O)N1 1857740779 NBHKCIUVIMFEFH-IYWGDAJJSA-N 489.686 2.976 0 50 JFAA O=C(NCCc1ccccn1)C1CCN(C(=O)c2ccc(CSc3nc[nH]n3)cc2)CC1 1875253150 QZPLKUWDNXNBDP-UHFFFAOYSA-N 450.568 2.703 0 50 JFAA COc1ccccc1[C@@H](CNC(=O)[C@@H]1CCc2nnnn2C1)NC(=O)CCc1ccc(Cl)s1 1875362927 ZBANKMKINGNZNI-RHSMWYFYSA-N 489.001 2.566 0 50 JFAA CN(C)C1(C)CCC(NC(=O)c2ccnc(N3CC[C@@H](n4nnnc4C(F)(F)F)C3)c2)CC1 2325825652 YMLOROKOOZHYDC-LFDOHDQPSA-N 466.512 2.531 0 50 JFAA C=CC(=O)N1CCC[C@@H](C(=O)N2CCC(S(=O)(=O)c3ccc(Br)cc3)CC2)C1 2325889123 ALBGIPKGKRXYPM-OAHLLOKOSA-N 469.401 2.638 0 50 JFAA O=C(COc1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NC[C@H]1COc3ccccc3O1)C2 14975892 DYXCNLABCCXZKY-WBVHZDCISA-N 493.541 2.862 0 50 JFAA COc1ccc([C@]2(CC(=O)NCc3nc(C)cc(C)n3)CC(=O)N(C3CCCC3)C2=O)cc1 19841111 SBUQASOCPBTTGV-VWLOTQADSA-N 450.539 2.748 0 50 JFAA CN(Cc1cccc(OC2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)Cc1ccon1 20270868 NUOSQIAVGHJZLJ-UHFFFAOYSA-N 473.533 2.998 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cc(C)c(C)cc1C)CC2 20601666 UOVPQIIWHHGVGP-UHFFFAOYSA-N 477.609 2.857 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 32116343 LZYFSDVTGXBMRD-FGGAIWKESA-N 463.559 2.981 0 50 JFAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@@]23C=C[C@H]1O3 252695025 TYISQZWULVEIOK-HWKXNMGXSA-N 457.486 2.542 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2cccnc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585054 DPYLONJRQLXYRF-KRWDZBQOSA-N 454.479 2.913 0 50 JFAA biogenic Cn1nc(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)c2ccccc21 1875242665 ZAIUGWADFMPRDN-FQEVSTJZSA-N 461.566 2.606 0 50 JFAA O=C(NCc1ccnc(OCc2ccccc2)c1)C(=O)N[C@@H]1CCN(C(=O)CCc2ccccc2)C1 1875279444 HLEXGRIQIBYRNO-XMMPIXPASA-N 486.572 2.627 0 50 JFAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@H]1CC(=O)N(Cc2ccco2)C1 1875288258 UMNOXADKHDKAHY-IRXDYDNUSA-N 471.521 2.736 0 50 JFAA CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2nnc([C@H]3CCCO3)s2)cc1 1875309093 QZHDYUTWXCLEQQ-DLBZAZTESA-N 464.569 2.774 0 50 JFAA Cn1cc([C@@H]2C[C@H](C(=O)O)CN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)C2)cn1 1875318430 PGTULOMTUIJZKG-KGLIPLIRSA-N 483.575 2.637 0 50 JFAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)n1 793328 GGQCOHHKPAZVPJ-UHFFFAOYSA-N 493.545 2.909 0 50 JFAA COc1cc2cc(CN[C@H]3CCS(=O)(=O)C3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 12183643 SXUBCMCDTQVSTJ-FQEVSTJZSA-N 456.564 2.652 0 50 JFAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)c1csc(-c3cccs3)n1)CC2 12510105 SNWSWDZZGOIHJQ-CQSZACIVSA-N 463.581 2.514 0 50 JFAA CCOC(=O)N1CCC(N2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)CC1 12510159 KWMXSJTXKPISCZ-XMMPIXPASA-N 460.550 2.969 0 50 JFAA C[C@H](NC(=O)C(=O)NCc1cccnc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 20289079 OXAZEQNCEUDROZ-FDDCHVKYSA-N 481.597 2.967 0 50 JFAA CCCN1CCC(N2C[C@@H](NCc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NCCOC)CC1 20906326 GNIDMYWDIFRJSC-UNMCSNQZSA-N 470.580 2.875 0 50 JFAA COc1ccc(CCNC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1OC 169764786 KQIDWECVVBDRJX-QFIPXVFZSA-N 485.924 2.593 0 50 JFAA C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 241231178 KSUWGHTXFKYVMY-REWPJTCUSA-N 499.633 2.906 0 50 JFAA COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(CO)cc2F)c(OC)c1 1384882151 NIUMVYWWROMGTJ-UHFFFAOYSA-N 457.480 2.721 0 50 JFAA O=C1N[C@@H](Cc2cncs2)C(=O)N1Cc1ccccc1CN1C(=O)NC2(CCCCC2)C1=O 1875322490 VCYXDACFZFOVRF-SFHVURJKSA-N 467.551 2.561 0 50 JFAA CC(=O)N1C[C@H](O)C[C@H]1C(=O)N(Cc1ccccc1)C[C@@H](O)c1ccccc1C(F)(F)F 1875334519 SAEKTPRKXSJIRL-JRGCBEDISA-N 450.457 2.749 0 50 JFAA Cc1cc(C)[nH]c(=NCc2cccc(C(=O)N[C@H](C(=O)Nc3cn[nH]c3)c3ccccc3)c2)n1 1875351184 NJBFYOYJBDBRBX-QFIPXVFZSA-N 455.522 2.960 0 50 JFAA COc1ccc2cc(CNC(=O)[C@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)ccc2c1 1875387893 DCWLQADKNCCISO-DENIHFKCSA-N 474.966 2.942 0 50 JFAA O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 8680963 GJXVSZZQKRKZOP-UHFFFAOYSA-N 470.865 2.742 0 50 JFAA aggregator CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1 8934320 GXGSGJCJKMEHBV-FNUHDPNESA-N 478.526 2.536 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@]3(CC)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)n(C)n1 11969299 VRPFRGYKKCPTHX-SANMLTNESA-N 495.580 2.854 0 50 JFAA O=C(N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19333866 YZKHUGKYMRXCCF-JQWIXIFHSA-N 464.596 2.652 0 50 JFAA Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cc1 20608522 WKLWLRCQDUFCJY-OAQYLSRUSA-N 459.587 2.879 0 50 JFAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1 239030888 CNIPIABJQXDLAZ-IEBWSBKVSA-N 459.568 2.697 0 50 JFAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3cccc(F)c3)CC2)cc1 245255467 IOEJDERFUIVQMF-IYARVYRRSA-N 461.559 2.974 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1 245257395 ZHGGRNBPOCCFTM-JTAQYXEDSA-N 486.638 2.624 0 50 JFAA CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1 1875344609 MSWGSFQVFSMUTK-ZHRRBRCNSA-N 459.493 2.515 0 50 JFAA COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)N[C@H](CC(C)C)C(=O)O 2049286327 VWFQSUWKJRZIJS-GOSISDBHSA-N 454.479 2.810 0 50 JFAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 1093549 NBCUSWDHCRGAES-SFHVURJKSA-N 467.385 2.935 0 50 JFAA COCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 2962335 MVALQPYTABTPDR-UHFFFAOYSA-N 471.373 2.724 0 50 JFAA CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)c1cccc(I)c1 2991964 RCVYYMMNJWCMPM-KRWDZBQOSA-N 451.260 2.765 0 50 JFAA C[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 6731608 NTLFDFOVCPKAAI-ZDUSSCGKSA-N 459.977 2.529 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)[C@H]1CC13CCCC3)CC2 11786670 HNZXMOLESTYOPI-GOSISDBHSA-N 451.523 2.574 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C(=O)c1ccc(Cl)cc1)CC2 12034361 YLUIBJHBQXUFOL-UHFFFAOYSA-N 498.967 2.732 0 50 JFAA COc1cccc(-n2c(CNC(=O)c3ccc4c(c3)OCO4)nnc2SCCN(C)C)c1 12242948 JFVVAMUFSDQTCZ-UHFFFAOYSA-N 455.540 2.588 0 50 JFAA O=C(c1ccc(N2CCC(NCC3(N4CCOCC4)CCCC3)CC2)cc1)N1CCC[C@@H](CO)C1 19799275 UKKQBQOUPKXJFH-HSZRJFAPSA-N 484.685 2.735 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(OC)cc1F)CC2 20598670 QGKPQYFKHKQBCM-UHFFFAOYSA-N 467.497 2.815 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCCN(Cc3cccs3)CC2)(c2ccccc2C)C1=O 20999657 LFUZCMISQNVEGE-AREMUKBSSA-N 483.634 2.824 0 50 JFAA CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)S(=O)(=O)C3)cc1 143379751 IZLPVLBNRGPOHA-AWEZNQCLSA-N 459.572 2.674 0 50 JFAA in-vitro COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1ccc2c(NS(C)(=O)=O)cccc21 409414484 SGCFDPCGKNIHBZ-SIKLNZKXSA-N 476.643 2.752 0 50 JFAA biogenic COc1ccc(C(=O)N2CCC3(CC2)CN(CC[C@H]2CC2(F)F)C(=O)CCO3)cc1OC 1704328047 WYHFODUYDWTXPG-KRWDZBQOSA-N 452.498 2.973 0 50 JFAA CCc1ncc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)[nH]1 1857705247 ZIZLECORJLZXSM-LJQANCHMSA-N 460.600 2.759 0 50 JFAA O=C(c1cnn[nH]1)N1C[C@@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875361503 TYJFTUZTNRMMCB-PLQXJYEYSA-N 452.522 2.943 0 50 JFAA CCN=c1[nH]cnc2cc(C(=O)N[C@H](Cc3ccc(I)cc3)C(=O)O)ccc12 2325877490 RZYVSKLSDCWOEO-QGZVFWFLSA-N 490.301 2.514 0 50 JFAA COC(=O)c1ccc(C(=O)N2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 12245149 RNWUAZAOBHVPJJ-VWLOTQADSA-N 467.497 2.975 0 50 JFAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 16790975 NRPMEDWUTIXCRN-VFJWVMJUSA-N 487.581 2.924 0 50 JFAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(Cc3ccncc3)CC2)c1=O 20149184 XEEOYRXXGWHTNW-UHFFFAOYSA-N 479.625 2.920 0 50 JFAA COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 227041194 KBMFWHVXHYDCLZ-MPWBWRNSSA-N 495.963 2.827 0 50 JFAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1ON=C(c2ccc(OC)cc2OC)[C@@H]31 247886328 RUYHNWNBMOPCMK-ZRKILDSRSA-N 476.485 2.665 0 50 JFAA O=C(c1cnn[nH]1)N1C[C@@]23CCC[C@@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875361501 TYJFTUZTNRMMCB-DQEYMECFSA-N 452.522 2.943 0 50 JFAA O=C(N1CCC[C@H](n2c(O)nc3cccnc32)C1)N1CCC[C@@H](n2c(O)nc3cccnc32)C1 2325817153 WLFBJAAPZGMNEG-IYBDPMFKSA-N 462.514 2.681 0 50 JFAA O=C1O[C@@H](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2cc(C3CC3)ccn2)Cc2ccc(Cl)cc21 2325827846 RTAIIGDJQVKNRA-BBTUJRGHSA-N 451.910 2.819 0 50 JFAA COC(=O)c1cc2ccncc2c(=NC[C@@H](CO)Cc2ccc(OC)c(Br)c2)[nH]1 2325862202 MVTLFIXURAILJP-AWEZNQCLSA-N 460.328 2.873 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(c2cccc(OC)c2)C1=O 11787678 MARYWNSSVPDIMU-YWEHKCAJSA-N 494.588 2.936 0 50 JFAA COCC(=O)Nc1cc(C(=O)N[C@H](CCSC)C(=O)OC)cc2ncn(CCc3ccccc3)c12 11912714 PSMPRARAQFQMLG-LJQANCHMSA-N 498.605 2.888 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccccc3OC)C2)nn1 12332316 RJEASPZARYFXKL-QODKWIASSA-N 489.576 2.761 0 50 JFAA CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCC)cc1 12412395 LVAVLUYMVUOWTI-WOJBJXKFSA-N 470.526 2.753 0 50 JFAA COc1ccc(NS(=O)(=O)c2cc(NCc3ccco3)cc(C(=O)NCCN(C)C)c2)cc1 14743105 YDDGZRGJBFWIER-UHFFFAOYSA-N 472.567 2.993 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)(c2ccccc2)C1=O 14998264 CQJDWMABGPIGEE-RYICXUFZSA-N 489.616 2.968 0 50 JFAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCCCN4CCOCC4)c3C3CC3)nc1-2 15006834 GHPRJUMNRVALKB-UHFFFAOYSA-N 488.592 2.766 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccccc4Cl)CC3)C2=O)cc1 20168808 ACECXRFREGXSHL-NRFANRHFSA-N 455.942 2.966 0 50 JFAA Cc1ccc(CN2C(=O)NC(=O)[C@@]3(Cc4c(nc5ccccn5c4=O)N4CCCCC[C@H]43)C2=O)cc1 169687999 OVTYLAWZUJAHIO-DCFHFQCYSA-N 485.544 2.573 0 50 JFAA COc1ccc(CN2C=C(C(=O)OCc3noc(-c4ccccc4)n3)C(C)=NS2(=O)=O)cc1 169755724 HQMRPTPPAQYQFJ-UHFFFAOYSA-N 468.491 2.894 0 50 JFAA CC[C@@H](C)CC(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 299770171 ZVJFZMFGGRKAOP-IQGLISFBSA-N 460.594 2.895 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O 409415216 XBSJXELSMOOXFG-VHSSKADRSA-N 452.477 2.642 0 50 JFAA COC[C@@H]1CCO[C@@H]1c1nnc(N2CCC[C@@H](NC(=O)C(C)(C)C)C2)n1CC1CCOCC1 1750147407 QPDSWSRMWAHIIR-ZCNNSNEGSA-N 463.623 2.560 0 50 JFAA O=C(NS(=O)(=O)[C@H]1CS(=O)(=O)c2ccccc21)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819979 WZABPLHHQQTTBV-UXLLHSPISA-N 470.366 2.527 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(OC)n1 715360 VJMDKRIPCDXIAI-UHFFFAOYSA-N 483.300 2.902 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1OC 1193154 CVSZTCWPFZPPRN-CVGPFBNFSA-N 492.553 2.732 0 50 JFAA Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)c(=O)c2ccccc12 2441503 SYSLLFSXXIHAHL-UHFFFAOYSA-N 484.516 2.796 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cc(Br)ccc1OC 4197369 UEFCRCRJRYXOGX-XLSPSMHOSA-N 457.317 2.624 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N(CCO)Cc1ccccc1 12039283 AYULPCRSYVUNAV-HHHXNRCGSA-N 457.530 2.690 0 50 JFAA COc1ccccc1CN1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NC(C)(C)C)c2=O)CC1 19740596 FNSSFXJVMLVJAX-UHFFFAOYSA-N 468.598 2.924 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 33395712 APBZPVCCOAJROL-IMEWXKHHSA-N 482.533 2.955 0 50 JFAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(F)cc1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]12 239439311 ZTCYOHJEFFIATK-GCOBIYGJSA-N 462.452 2.683 0 50 JFAA CO[C@H](C)Cn1c(CNC(=O)c2cccs2)nnc1N1CC[C@H](CN(C)C(=O)OC(C)(C)C)C1 1697124747 NGYVAUQNHQIHEC-IAGOWNOFSA-N 492.646 2.998 0 50 JFAA O=C(CCn1nnc2ccccc2c1=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775970634 AMMVGLCLKZKWMP-OAQYLSRUSA-N 467.529 2.738 0 50 JFAA O=C(O)[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cccc(I)c1 2325877201 MIGNNPUIGPVBTO-QAPCUYQASA-N 478.286 2.582 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccccc1 1217108 RTPADNMPRJMLIW-FNGUVFISSA-N 450.516 2.513 0 50 JFAA C[C@@H](C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)N1C(=O)c2ccccc2C1=O 2695011 IIHTVWCWIHFDFK-ZDUSSCGKSA-N 484.559 2.704 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)c3sc(NC(=O)c4ccoc4C)nc3C2)C1 12056554 JVXNEOGLPQKWEQ-ZIAGYGMSSA-N 459.524 2.844 0 50 JFAA CN1CCC[C@@H](C(=O)NCCc2nnc3n2CCN(Cc2ccc(-c4ccco4)cc2)CC3)C1 12132378 UQDIKKAFGYDFSG-JOCHJYFZSA-N 462.598 2.597 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1 13739552 PWGQWXZDWLBSKT-FGGAIWKESA-N 462.527 2.724 0 50 JFAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NC[C@@H]3COc4ccccc4O3)c2=O)CC1 14952833 IGQZJDLQLYJWMY-GOSISDBHSA-N 453.539 2.871 0 50 JFAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1ccc(Cl)cc1 16475469 WGEZJHFIGVNJOQ-UHFFFAOYSA-N 451.976 2.626 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2 299764254 YVIAAPMUWVMMAM-UHFFFAOYSA-N 459.506 2.531 0 50 JFAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)C3CC3)CC(=O)N1CC2 1704335581 CNOXRDMGVWZWPI-AREMUKBSSA-N 480.561 2.826 0 50 JFAA COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1O 1216924 PEHKWFDUFBKFKX-RIYZIHGNSA-N 450.257 2.776 0 50 JFAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 2838440 FZRMMKHQNPKSFI-UHFFFAOYSA-N 453.524 2.965 0 50 JFAA COC(=O)COc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br 6299058 QVUCEXIFPUGBRP-MRACZJACSA-N 458.286 2.599 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)[C@H](C)c2ccc(OC)cc2)(c2ccccc2OC)C1=O 12181372 OYBNFRQVVLKRKT-WXTAPIANSA-N 468.550 2.957 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2cccc(F)c2)sc2c1CCN(C(=O)C(C)C)C2 14984743 LGKJABSSHRMKLF-UHFFFAOYSA-N 468.572 2.736 0 50 JFAA CCOc1cccc(CN2CCc3c(C(=O)OC)c(OCCCc4cnn(C)c4)cc(=O)n3CC2)c1 20916771 GMDUEHJKNDTWNZ-UHFFFAOYSA-N 494.592 2.837 0 50 JFAA CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3cccc(Cl)c3)N3CCOCC3)cc2C[C@@H]1C 110523322 QCFWBWXRIYLTHJ-HJPURHCSSA-N 478.014 2.989 0 50 JFAA COc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 245256545 QVLIWLKADPIFQR-WGSAOQKQSA-N 473.595 2.843 0 50 JFAA O=C(NCCC(=O)N1CCN(Cc2ccncc2)CC1)c1csc(Cc2ccc(F)cc2)n1 1875253617 BTPAPRKHYMPSQN-UHFFFAOYSA-N 467.570 2.732 0 50 JFAA Cc1nn(C)c2nc(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)ccc12 1875288208 SDIVLCRKPRYLJR-OAHLLOKOSA-N 453.510 2.998 0 50 JFAA C=CC(=O)N1CCC[C@H](C(=O)NC2CCN(C(=O)Nc3ccc(Br)cc3)CC2)C1 2325889165 CKZVMENEGGVTDB-HNNXBMFYSA-N 463.376 2.986 0 50 JFAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 3105517 IDGMWMBFHDQKPZ-HNNXBMFYSA-N 486.015 2.918 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@@H]1CC=CCC1)CC2 11787818 RYSVKUVBIVESRF-HXUWFJFHSA-N 461.562 2.796 0 50 JFAA Cc1nc(C)n(CC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)n1 12037519 FZRPGJWABCEZON-XMMPIXPASA-N 460.582 2.912 0 50 JFAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@H]1CCS(=O)(=O)C1 14967707 CQCBJEDHNZYZRR-KRWDZBQOSA-N 459.593 2.707 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCCC[C@@H]4C)C3)c2C1=O 14974830 KUKKVISUUCLARB-RDJZCZTQSA-N 451.527 2.792 0 50 JFAA COc1cccc(CN2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1 23144692 PICJVTUUZAMOKG-UHFFFAOYSA-N 453.564 2.915 0 50 JFAA COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC2CCN(Cc3ccccc3)CC2)n1 44891583 UTANCKVOACTUJJ-UHFFFAOYSA-N 450.514 2.839 0 50 JFAA Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(O)nc1=O 238899634 GWMZKXRYVUGEPF-OUJSJNLKSA-N 571.542 2.858 0 50 JFAA O=C1NCCCC[C@H]1C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)[C@H](O)c1ccccc1C(F)(F)F 2325877501 SIIDIBIKJOVTLB-CWJKEVGVSA-N 489.494 2.554 0 50 JFAA O=C1N[C@](c2cccnc2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C(=O)N1C[C@@H]1CCCO1 11982230 DIVKCHGTYRWCQA-FIPFOOKPSA-N 488.588 2.978 0 50 JFAA CN(C)CCN1C(=O)C[C@](CC(=O)N(C)C[C@H]2Cc3ccccc3O2)(c2ccccc2Cl)C1=O 12160291 HCACUYDPWHJUFQ-NIYFSFCBSA-N 483.996 2.751 0 50 JFAA CC(C)CC[C@@]1(C2CCN(C(=O)[C@H]3CC(=O)c4ccccc43)CC2)NC(=O)N(CCN(C)C)C1=O 14889306 WTBNTIKPCHTJLX-CUNXSJBXSA-N 482.625 2.884 0 50 JFAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)CCc4cccnc4)CC3)C2=O)cc1 15000412 RGZBYLMAEXEYLH-AREMUKBSSA-N 464.566 2.815 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCc1cc(F)cc(F)c1)CC3 19741961 QILCIAGMJZFFIU-GOSISDBHSA-N 460.550 2.716 0 50 JFAA CCOc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)O)c1 170612417 ALOZMPPPXPSFJF-HXUWFJFHSA-N 459.524 2.999 0 50 JFAA O=C(CN1CC[C@@H]2CCCC[C@H]2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 247801568 VYTMIHRAVMYCEC-SFTDATJTSA-N 490.670 2.758 0 50 JFAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2Cc1cccc(-n2cccn2)c1 1857739107 CWJSZARXVXVSED-RBBKRZOGSA-N 477.540 2.673 0 50 JFAA COc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3ccc(C)cc3)CCCCC2)cc1 8867186 VNUWOUDHMFBRCT-UHFFFAOYSA-N 463.542 2.947 0 50 JFAA CCc1cc(C(=O)NCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(C(=O)OC)c2)n(C)n1 11912328 ZSOPLJHASYAUOD-UHFFFAOYSA-N 474.514 2.639 0 50 JFAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3ccc(F)cc3)C2)cc1 12039247 HCEWTAAAXPBXTG-BWAGFHJFSA-N 478.611 2.873 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)Cc2c(C)nc3ccccn23)(c2ccccc2OC)C1=O 12246421 AOAMYJKZNIAMLS-MHZLTWQESA-N 492.576 2.733 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCN(C(=O)c4ccco4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 14978204 LHYDMGWHYGMFHU-MHZLTWQESA-N 493.560 2.602 0 50 JFAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCCN3CCOCC3)c21 19865708 JGIBMRXRBAZSJZ-UHFFFAOYSA-N 453.518 2.883 0 50 JFAA CCOc1ccccc1CN1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1 20920290 UBZCYHBEFBFEDZ-UHFFFAOYSA-N 451.546 2.776 0 50 JFAA COc1ccc([C@@H](CC(=O)NCCCn2ccnc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263584858 BPQKEUJZIUBUPL-QGZVFWFLSA-N 471.510 2.605 0 50 JFAA biogenic Cc1ccnc(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)c1 888103931 LVLFEMQYLIITPD-HNNXBMFYSA-N 451.502 2.802 0 50 JFAA CC(C)(Cc1cn(CCCCCCCC(=O)N2CCC[C@H](Cn3ccnn3)C2)nn1)C(=O)O 1875353918 KSGRBTDOFOHTBS-IBGZPJMESA-N 459.595 2.802 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 893754 WWECLTPARUPPMS-UHFFFAOYSA-N 489.594 2.808 0 50 JFAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2 1146949 KGTVLINEUXGJTP-UHFFFAOYSA-N 454.504 2.954 0 50 JFAA O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCC2(CC1)OCCO2 4057001 XRSSFDRCVUAEFP-UHFFFAOYSA-N 458.518 2.765 0 50 JFAA CN(C[C@H](O)c1ccccc1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790156 LUFJPKHOMKDPMS-HOFKKMOUSA-N 475.520 3.000 0 50 JFAA CCOCCCNC(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O 11913040 OXUWNAFZDUSUHQ-UHFFFAOYSA-N 476.577 2.881 0 50 JFAA CN1C(=O)C[C@](CC(=O)N2CCN(c3ncccn3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 14997420 QTJSRDFTPRBXHO-MHZLTWQESA-N 469.545 2.509 0 50 JFAA NS(=O)(=O)c1cc(C(=O)OCc2csc(CC(=O)Nc3ccccc3)n2)ccc1Cl 920516906 MPYUTAZTMMVRQX-UHFFFAOYSA-N 465.940 2.982 0 50 JFAA O=C(COc1ccc(F)cc1)N1CCN([C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1 1875253649 WNIJDCHQLBFJKT-LJQANCHMSA-N 495.429 2.579 0 50 JFAA COC(=O)c1ccc(-c2ccc(C(=O)N3CCO[C@H](Cn4cc(C[C@@H](O)C5CC5)nn4)C3)cc2)cc1 1875360575 IWTOCAZAGTWTKY-LOSJGSFVSA-N 490.560 2.586 0 50 JFAA COC(=O)c1cccc(CS(=O)(=O)NC(=O)c2cnc(-c3ccc4c(c3)CCO4)s2)c1 1875362608 MNLBOVZEQHNFFJ-UHFFFAOYSA-N 458.517 2.791 0 50 JFAA COc1cc(Br)c(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1OC 1072246 YDYCKULFVJWAOU-UHFFFAOYSA-N 471.373 2.986 0 50 JFAA O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1 4057333 MTQKPMMAHWAHJB-UHFFFAOYSA-N 494.658 2.616 0 50 JFAA COc1cc(OC)c(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c(OC)c1 12036421 FUHPRZWZCPFJQN-XMMPIXPASA-N 494.596 2.884 0 50 JFAA CC(C)CC[C@]1(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCN(C)C)C1=O 12040427 MLQPYRRXSNZYMU-ATIYNZHBSA-N 470.614 2.517 0 50 JFAA CN1CCC[C@H](CN(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 12190780 LTBFSCNNJAEJFM-FNZWTVRRSA-N 466.557 2.608 0 50 JFAA COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCc2ccccc21 19922690 YGFLKRXYWYMQCY-UHFFFAOYSA-N 495.601 2.643 0 50 JFAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22363976 NNVHCUJNXAWNQF-UHFFFAOYSA-N 493.585 2.955 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 32467444 DGFASPKBFISVIJ-FNUHDPNESA-N 473.558 2.817 0 50 JFAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2CCCN21 247835645 NFPIGKHDJZHKST-JTFSCDOYSA-N 465.893 2.808 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CCCC[C@H]2CO)c1 299779160 JZPXUJJZLIFQOU-FQEVSTJZSA-N 469.582 2.668 0 50 JFAA Cc1cc(=O)n2nc(N3CCCC[C@H]3c3nn(C)cc3I)sc2n1 2325824545 GCBSBLLFCUPOBF-NSHDSACASA-N 456.313 2.529 0 50 JFAA O=C(NS(=O)(=O)c1c(Br)cc2ccccc2c1F)c1cc([C@@H]2CCNC2)[nH]n1 2325861677 XLFVQASRMWPBHD-LLVKDONJSA-N 467.320 2.660 0 50 JFAA CCn1c(O)nc2cc(C(=O)N[C@H](C(=O)O)c3c(C)nn(Cc4ccccc4)c3C)ccc2c1=O 2325864686 WQPVQLJTVIUCQT-NRFANRHFSA-N 475.505 2.539 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(C)cc2)cc1OC 678036 LXHOVLUBKVHWEC-UHFFFAOYSA-N 455.536 2.919 0 50 JFAA CCOC(=O)C1=C(CSc2nnc(C(F)F)n2N)N(CC)C(=O)N[C@@H]1c1ccccc1 2732245 HQZUBJSVSAOWME-CQSZACIVSA-N 452.487 2.625 0 50 JFAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 8934833 CPNTYDMLHWNSOP-HXUWFJFHSA-N 457.483 2.996 0 50 JFAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N(C)C[C@H]3CCCCO3)c2n1C 11911539 FNWSWWKYYGGNGL-QGZVFWFLSA-N 465.620 2.631 0 50 JFAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12124120 SVVCYKDSXMABFL-URXFXBBRSA-N 470.541 2.920 0 50 JFAA COC(=O)[C@@H](NC(=O)CC[C@@]1(Cc2ccc(OC)c(OC)c2)CCC(=O)N1)c1ccccc1 12212936 QUJLIUAYAUSAQS-ZCYQVOJMSA-N 454.523 2.706 0 50 JFAA C[C@@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 14879280 WRBYGEOFIBXYSG-MHZLTWQESA-N 475.545 2.674 0 50 JFAA COc1ccccc1/C=C/CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 15068075 WDLFNNIAGVZPMM-LWDDDRBXSA-N 450.518 2.509 0 50 JFAA CN1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 19849759 CRDSEGLZOSRQFN-UHFFFAOYSA-N 456.395 2.958 0 50 JFAA COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)CC1 20166072 FDOKCVSPGVIZFU-UHFFFAOYSA-N 470.599 2.558 0 50 JFAA Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)C2 23251376 CCVNCGOXPMZOHX-ZAAPKLDPSA-N 483.726 2.909 0 50 JFAA O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2F)CC1 58136008 MCFGWWMOEWESAV-VWLOTQADSA-N 475.568 2.559 0 50 JFAA COC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc(OC(=O)CCc5ccc(OC)cc5)cc4)C(=O)[C@H]13)O2 261490721 VTORJOCAFCFCSY-QULFXQSZSA-N 477.513 2.688 0 50 JFAA CCC[C@]1(C2CCN(C(=O)Cc3cccc(OC)c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 299768352 JTFGFPSOZWZDEE-SQJMNOBHSA-N 457.571 2.746 0 50 JFAA CS(=O)(=O)N1CCC(c2nnc3sc(-c4ccc(I)cc4)nn23)CC1 951727005 UKBDPDVTBGCADX-UHFFFAOYSA-N 489.364 2.596 0 50 JFAA NC(=O)c1cnc(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cn1 1857700883 AJYLFYGHIYBGFI-FQEVSTJZSA-N 451.571 2.678 0 50 JFAA CCS(=O)(=O)N1CCC([C@H](C)N(C)C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)CC1 1875353456 TXGAZLSMXRVSIU-INIZCTEOSA-N 473.603 2.649 0 50 JFAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1 14745686 GYSQCFPDIRTYDV-WBAXXEDZSA-N 483.849 2.938 0 50 JFAA CO[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1 14999596 IPKSJUIMYGDNAJ-GJZUVCINSA-N 465.550 2.575 0 50 JFAA COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(Cc1ccc3c(c1)OCO3)CC2 20599428 AYQLWRIYUYORQH-UHFFFAOYSA-N 497.573 2.808 0 50 JFAA O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(CCOc2ccccc2)CC1 20997951 RPCHBMBNMDAYJY-UHFFFAOYSA-N 450.495 2.621 0 50 JFAA COc1ccc(CCNC(=O)CN2C(=O)N[C@H](c3ccccc3Cl)C3=C2COC3=O)cc1OC 169758007 FPRRQGFXKQHDQC-JOCHJYFZSA-N 485.924 2.593 0 50 JFAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)N1CCc2ccccc2C1 245245617 FHFLJVQFRPPXHH-KESTWPANSA-N 487.597 2.612 0 50 JFAA COC(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 1775975731 KPTABTARAGRQMZ-RTBURBONSA-N 467.994 2.695 0 50 JFAA C[C@H](Cc1cn([C@@H](Cc2ccc(Cl)cc2)C(=O)O)nn1)NC(=O)c1ccc(CN(C)C)o1 1875355590 NMXCLGQIVNGQDL-KUHUBIRLSA-N 459.934 2.816 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1 4195700 FJCBJYFFWGECRB-OAQYLSRUSA-N 467.497 2.529 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 8435147 GRPSDVHXEMPTIS-YJADQXIJSA-N 494.569 2.824 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3cc(CC)on3)CC2)NC(=O)N(CCc2ccccn2)C1=O 12243655 VANHVHKEGNDKET-XMMPIXPASA-N 453.543 2.818 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)n[nH]1 14743907 QCVDLYUYTGKBBY-QGZVFWFLSA-N 454.449 2.895 0 50 JFAA COc1cccc(OC[C@@H](O)CNC(=O)CC[C@]2(Cc3ccc(SC)cc3)CCC(=O)N2)c1 14962441 XZDBEWNKDKOKTF-UQBPGWFLSA-N 472.607 2.945 0 50 JFAA Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccccc1OCC(=O)NC[C@H]1CCCO1 1776002156 DBOYSHPZNJTWDY-OAQYLSRUSA-N 456.587 2.689 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8765592 QVVLEEPXYYBAGA-MRCZTLKWSA-N 468.506 2.565 0 50 JFAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 8816266 OJRFXBKFVPIYQH-UHFFFAOYSA-N 468.513 2.884 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)C1=O 11789310 QYIDIODVZFBAPZ-VWLOTQADSA-N 485.560 2.704 0 50 JFAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(CO)(CCCc3ccccc3)CC2)cc1 12072542 IUTHCWXCWYAFNI-UHFFFAOYSA-N 451.610 2.876 0 50 JFAA Cc1nc(CC(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cs1 12157253 GVXZMDDEDVPKJX-AREMUKBSSA-N 497.665 2.718 0 50 JFAA COc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12204485 PNLXDXLEGHIFOV-LVXARBLLSA-N 464.566 2.929 0 50 JFAA COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 12218311 VIMIAOQPJVWDLB-SFHVURJKSA-N 456.495 2.715 0 50 JFAA COc1ccc(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3CCCc3ccccc3)C2)cc1 14744857 OIEMFGFUWAXBJN-UHFFFAOYSA-N 487.604 2.655 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 14745260 FESNWKQZIPVVBU-UHFFFAOYSA-N 476.581 2.804 0 50 JFAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NCC(C)(C)N2CCOCC2)C3)c1C 14883796 TUIQDDIHKSFWMZ-KRWDZBQOSA-N 484.622 2.984 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)NCCc3n[nH]c(-c4ccccc4)n3)CCC(=O)N2)cc1OC 14956084 NMVDIUWYQIEEMN-SANMLTNESA-N 477.565 2.819 0 50 JFAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)NCc2ccccc2Cl)C2=C1C(=O)OC2 169758106 VYSPHYDOXRYVAD-OAQYLSRUSA-N 455.898 2.932 0 50 JFAA CCOc1ccc(S(=O)(=O)N2C[C@@H](C)N(S(=O)(=O)c3ccc(OCC)cc3)C[C@H]2C)cc1 239174550 QFPSSRLWMYUXND-QZTJIDSGSA-N 482.624 2.956 0 50 JFAA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 253414357 XFWSZALVEWOUNG-VXLXPWSCSA-N 494.551 2.999 0 50 JFAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 1194287 ICBUDWVWCZVXKQ-ZRELAVNMSA-N 478.526 2.536 0 50 JFAA CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 2427757 ODECBTHRSXRMSL-UHFFFAOYSA-N 478.621 2.735 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1 2879631 REVIXWNMTYEJFF-UHFFFAOYSA-N 455.939 2.603 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C3C4CC5CC(C4)CC3C5)C2)nn1 12000069 AXGYUAKQPKELBZ-QMEHBSBUSA-N 493.608 2.830 0 50 JFAA COC(=O)[C@@H](CCSC)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCC(C)C)c1=O 12036692 YLKDIECNOPUHSI-LJQANCHMSA-N 465.616 2.764 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@H]1CC13CCCC3)CC2 12510744 LGOHQTOEJVTCAC-GOSISDBHSA-N 451.523 2.574 0 50 JFAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)CC2)cc1OC 12571927 VVAIWQWAJACKJY-UHFFFAOYSA-N 475.549 2.519 0 50 JFAA CCn1nc(C)cc1C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14746743 MBRQVRLIGRFJDD-UHFFFAOYSA-N 490.608 2.712 0 50 JFAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC1(N3CCOCC3)CCCCC1)C2 23353921 TUAIUGQXFKUEDA-NRFANRHFSA-N 457.663 2.918 0 50 JFAA COc1ccc(OC)c([C@@H]2CCCN2Cn2nc([C@H]3CCS(=O)(=O)C3)n(C)c2=S)c1 241969559 UXMIACPFWWMBOE-YOEHRIQHSA-N 452.602 2.665 0 50 JFAA CC(=O)N1C[C@H](O)C[C@H]1C(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1C(F)(F)F 1875334520 SAEKTPRKXSJIRL-QMMLZNLJSA-N 450.457 2.749 0 50 JFAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCCc3nnc(C)[nH]3)CC2)cc1 11791499 WRIJQQMSEXDEHB-UHFFFAOYSA-N 476.625 2.824 0 50 JFAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)CO)cnc21 14754440 HGJIPLHSFKYCSM-INIZCTEOSA-N 454.527 2.833 0 50 JFAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@H](C)CO)cnc21 14754442 HGJIPLHSFKYCSM-MRXNPFEDSA-N 454.527 2.833 0 50 JFAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(Cc1ccc(OC)cc1)CC2 14882719 BAYRWYFNVFWRRA-UHFFFAOYSA-N 469.582 2.567 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15072492 KXQVGJSVNAVMQL-HOFKKMOUSA-N 476.577 2.957 0 50 JFAA CN1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 16225641 VTHVDKWGCSIPGP-UHFFFAOYSA-N 456.395 2.958 0 50 JFAA COc1ccc(CCN(C(=O)CCC(=O)O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 19707008 SPKXDCFZLRFSEZ-LJQANCHMSA-N 458.898 2.917 0 50 JFAA O=C1N[C@@H](CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21 20149517 OVIIYDMTQOUANJ-PKTZIBPZSA-N 492.645 2.896 0 50 JFAA O=C1CN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C[C@@H](OCc2cccnc2)CN1CC1CCOCC1 1565505602 XVLXDMFSVKTZPN-GVAUOCQISA-N 463.578 2.868 0 50 JFAA Cc1nc2cc(NC(=O)Nc3cccn(Cc4ccc(F)cc4)c3=O)ccc2n1C(CO)CO 2325852108 SXBJYPWZLCELBQ-UHFFFAOYSA-N 465.485 2.864 0 50 JFAA COc1cc(C(=O)N[C@@H](C)C(=O)Nc2nnc(Cc3ccsc3)s2)cc(OC)c1OC 2325853988 JYUAHUDSZBMKNW-NSHDSACASA-N 462.553 2.973 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 622922 OHNNLRORMIIIFI-JAORQVBISA-N 482.945 2.987 0 50 JFAA O=C(CSc1ccccc1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccncc2)C1 14530584 PAPVPDOZMXPQBO-JOCHJYFZSA-N 469.607 2.857 0 50 JFAA Cc1ccc(-n2cc(CN3CCN4C(=O)[C@H](CSCc5ccccc5)NC(=O)[C@H]4C3)cn2)cc1 14541402 VHODFRFRUZOYKK-BJKOFHAPSA-N 475.618 2.625 0 50 JFAA O=C(C(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1 14981652 WCLQPTLGODSACX-OAQYLSRUSA-N 451.592 2.904 0 50 JFAA Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O 17123479 SFUPIKMNAPJJEP-UHFFFAOYSA-N 463.519 2.860 0 50 JFAA COC(=O)c1ccc(CN2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1 20598811 KYEXXDVYXSDBEA-KRWDZBQOSA-N 479.533 2.786 0 50 JFAA COc1ccc2nc(O)c([C@@H](CC(N)=O)c3oc(CN4CCCCC4)cc(=O)c3O)cc2c1 253623641 CRXVITFXIWMUED-QGZVFWFLSA-N 453.495 2.601 0 50 JFAA biogenic COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@@H]3CCc4n[nH]cc4C3)cc(c1)-n1ccnc1-2 1857727394 QMCOFAYVUILUAC-HXUWFJFHSA-N 498.543 2.567 0 50 JFAA O=C(COc1cccc2ccccc12)N1CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 1875258718 QIPIFKBCZBVRQN-UHFFFAOYSA-N 486.503 2.888 0 50 JFAA COc1cc(C[C@H](CO)CNS(=O)(=O)c2cccc(F)c2C(F)(F)F)cc(OC)c1 1875322880 LLKSFCAFZCFPAS-ZDUSSCGKSA-N 451.438 2.991 0 50 JFAA C[C@@H](Sc1nc(CC(=O)N[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cs1)C(N)=O 2325852443 GADHRBGWVYJECX-ZYHUDNBSSA-N 472.514 2.592 0 50 JFAA Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2 8440666 GJHLROAKQWHFSJ-HNNXBMFYSA-N 462.593 2.870 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CC1=CCCCC1)CC2 11787873 VZWCWKOFWKOZEV-UHFFFAOYSA-N 451.523 2.884 0 50 JFAA c1nc(NCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4 19707162 NHESNZZVDYRBNJ-UHFFFAOYSA-N 454.600 2.699 0 50 JFAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)cc2)C1 252444480 LOWGZSKNQNWTKT-QKSJRXBFSA-N 451.614 2.746 0 50 JFAA O=C1CCN(C(=O)C2CCC(O)CC2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1 952878608 BUTLMTIULKPEPI-UHFFFAOYSA-N 495.958 2.927 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)[C@@H]3CCCC4(CCC4)C3)c(Br)cc21 2325825274 KRHQMTNGFYOXIA-GFCCVEGCSA-N 470.389 2.805 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 659617 RQQGGPAHTWASFP-SQWSFHKJSA-N 470.572 2.877 0 50 JFAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1 9443820 ZBUCQEBQXULGPK-JOCHJYFZSA-N 476.371 2.572 0 50 JFAA CC(=O)c1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cc(C)nn2C)C3)cs1 11974348 DUHUEKGRGNFVKQ-UHFFFAOYSA-N 451.552 2.825 0 50 JFAA O=C1C[C@@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)Cc2nc(NC(=O)C3CCC3)sc21 12570575 FBCBRSHFHHZGPD-AWEZNQCLSA-N 472.592 2.673 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cnccn3)C2)c1 14542015 WCWPQIFHYHGOFH-HSZRJFAPSA-N 460.534 2.598 0 50 JFAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)cc1 59759854 PUSSUDXTSHBMBE-LJQANCHMSA-N 450.605 2.972 0 50 JFAA COc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 245255647 JUYIZJYVQSMVEO-IYARVYRRSA-N 459.568 2.535 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(CCc2ccccc2OC)C1 263585742 LYPXMBUEQOSGCI-RBZQAINGSA-N 471.642 2.826 0 50 JFAA biogenic CCN1CC[C@]2(CCN(C(=O)C[C@]3(c4ccccc4C)CC(=O)N(Cc4ccncc4)C3=O)C2)C1 299761948 CEOAZTLXFCEMBS-WUFINQPMSA-N 474.605 2.921 0 50 JFAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)Cn3ccnc3)CC2)[C@H]1OC 299782718 XHJOFOCLJOIIFB-RPBOFIJWSA-N 474.561 2.952 0 50 JFAA Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2Cl)n[nH]1 1435681897 PSBDHMAWUUYURF-UHFFFAOYSA-N 459.959 2.916 0 50 JFAA CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(CCO)CC2)s1 1857799049 LKSKCMOGTFHKQQ-UHFFFAOYSA-N 458.627 2.677 0 50 JFAA O=C(NC1CC1)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1 1875334937 LEFZHADABHMEHO-NRFANRHFSA-N 488.419 2.743 0 50 JFAA O=C(N[C@@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1)[C@@H](O)[C@H](O)c1nc2ccccc2s1 2325851250 UEXVHTJPWCHPMP-UBWHGVKJSA-N 470.501 2.964 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)n(-c3ccc(C(=O)O)cc3)n2)cc1 2325899663 QFZAZNMNIWFTRK-UHFFFAOYSA-N 452.448 2.730 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1cccs1 693914 JXWUEZZHLNFJRP-JYWRCUDFSA-N 468.556 2.897 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 2760603 MLPZTIMDHDQQBZ-PRWBYUBPSA-N 475.599 2.977 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 2875249 HZQMFVSGOSRVHU-OAHLLOKOSA-N 462.524 2.670 0 50 JFAA CCN(CC)C(=O)CN1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1 14732105 KXCHMWHKMMMECD-UHFFFAOYSA-N 486.620 2.751 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)Cc1csc(C)n1)C2 14732691 VJWSJONZCAKYRQ-UHFFFAOYSA-N 478.622 2.758 0 50 JFAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]21 239338705 KZOLWLNXXNOVAL-JWQONMSDSA-N 614.607 2.978 0 50 JFAA CCOc1cc(CCCn2c([C@@H]3CCOC3)nnc2N2CCC(C(N)=O)CC2)ccc1OC 1767520117 WHAROVXBVIBCKT-LJQANCHMSA-N 457.575 2.524 0 50 JFAA NC(=O)c1ccc(S(=O)(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857699007 DUSJWOGCFRZPIB-QFIPXVFZSA-N 499.633 2.963 0 50 JFAA CN1CCN(S(=O)(=O)Cc2cccc(F)c2Br)[C@@H](Cc2ccccc2)C1=O 1875354906 SRFALALRGSEKMG-KRWDZBQOSA-N 455.349 2.803 0 50 JFAA O=C1C(=CN[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(Br)cc1 2082941844 GAIOOVXFWPKVPE-CQSZACIVSA-N 461.337 2.754 0 50 JFAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(Cc1ccccn1)CCCNC2=O 2100533130 BKQWNDDPMJXKAI-FQEVSTJZSA-N 466.630 2.714 0 50 JFAA CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc2nc(C)n([C@@H]3CCC(=O)NC3=O)c(=O)c12 2325898387 ABKFRSUQQFPSBH-YADHBBJMSA-N 499.527 2.585 0 50 JFAA CCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1 667444 OZCVSWGSTVOYSZ-GFCCVEGCSA-N 455.330 2.931 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@@H](NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1 4058190 VDCZKNKYGSOCFS-OAQYLSRUSA-N 459.568 2.603 0 50 JFAA CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1OCC 9971448 LDQWNUTVEPPKNV-UHFFFAOYSA-N 457.556 2.919 0 50 JFAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)Cc3ccccc3)n2CC1 12219233 BYALXDQFKXOVHM-IBGZPJMESA-N 461.566 2.603 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4ccccn4)CC3)CCC(=O)N2)c(F)c1 14889086 ITJPYBHWAVTCRN-VWLOTQADSA-N 454.546 2.545 0 50 JFAA CCc1nc2cc(C(=O)NCC3CCN(CCO)CC3)cc(NC(=O)c3ccccc3OC)c2n1C 14986303 QKVNBXAQKXQFTE-UHFFFAOYSA-N 493.608 2.831 0 50 JFAA CN(CCCN1CCOCC1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 14988317 RGGAFSMDTXSMIM-VWLOTQADSA-N 476.017 2.850 0 50 JFAA Cc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c(=O)[nH]1 20254864 PHLVGPQLTNYRJQ-JOCHJYFZSA-N 450.583 2.660 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccs1 22107987 LOKPCCBBUUFWEO-BUDOKORBSA-N 470.572 2.877 0 50 JFAA O=C1NC(=O)c2ccc(-c3ccc4c5c(ccc(C(=O)O)c35)C(=O)NC4=O)c3c(C(=O)O)ccc1c23 22590784 MSKHVWDFDJLYRA-UHFFFAOYSA-N 480.388 2.824 0 50 JFAA Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC2=CCCCC2)C1 49693950 KWBUJVRIYSTVPY-LBKOFNPBSA-N 450.605 2.923 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)C[C@H]1NC(=O)N(Cc3ccc(Cl)cc3)C1=O)CC2 223214075 XFLQWRCLPKRCTJ-GOSISDBHSA-N 457.914 2.753 0 50 JFAA COc1ccccc1N1C(=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(c3ccccc3OC)C(=O)[C@@H]21 239403266 RRIOTUWEOZDUOK-FYIZCOKVSA-N 484.508 2.677 0 50 JFAA COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 245310738 KGIUARDSEPWGMX-ANULTFPQSA-N 451.910 2.810 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(OC)cc1 263586139 QOEFAUQEHOMKAN-LVVCFHABSA-N 457.615 2.954 0 50 JFAA biogenic O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(c2nc(-c3cc4c(nc3O)CCNC4)no2)CC1 2325850108 MCZCGCOIGJUPAN-UHFFFAOYSA-N 493.948 2.844 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1 1079729 QSKGOWOKIJXOSM-ZDUSSCGKSA-N 471.514 2.963 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(F)cc1 1220594 VCRWCIIOUHOQKP-VLOXRPPESA-N 482.533 2.955 0 50 JFAA CCC[C@]1(C2CCN(C(=O)COc3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11966288 CCBXTBXURYFUOO-HFZDXXHNSA-N 470.614 2.879 0 50 JFAA CC[C@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11995557 FZWNMHWCZGKZRC-CJFMBICVSA-N 450.539 2.834 0 50 JFAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3cccc(F)c3)C2)cc1 14997927 SZIAHQAGJUBRKZ-BWAGFHJFSA-N 478.611 2.873 0 50 JFAA Cn1nc(C(=O)NC2CCN(Cc3nnn4c3CO[C@H](c3ccccc3F)C4)CC2)c2ccccc21 263615780 FERVNCOVSSPPPD-DEOSSOPVSA-N 489.555 2.970 0 50 JFAA O=C(NCCc1ccccc1)N1CCN(Cc2nnn3c2CO[C@H](c2cccc(F)c2)C3)CC1 263618161 RNTJGCUUUMYHBB-DEOSSOPVSA-N 464.545 2.759 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)(c2ccccc2)C1=O 299795918 MNIFMLWIVFWZRY-RUZDIDTESA-N 484.984 2.507 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 409413407 APDGGZSKDNZHTG-AVLWYEITSA-N 478.593 2.932 0 50 JFAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cnn(C)c4C)c(=O)n32)cc1 650064 SJQHQNNDNBSZDW-XPCGLTFESA-N 499.596 2.924 0 50 JFAA COc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 1144961 QLFOVUOAWMUBEU-UHFFFAOYSA-N 451.976 2.772 0 50 JFAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1 2227182 NUMZNWMRXNYYDD-KPKJPENVSA-N 469.548 2.812 0 50 JFAA aggregator CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 4196681 CSRAHAZXZTUJTD-UHFFFAOYSA-N 452.916 2.790 0 50 JFAA CC(=O)N[C@H](C(=O)N1CCC([C@@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1)C(C)C 12042701 IGLFGPYNQMIOIW-RSXGOPAZSA-N 481.641 2.661 0 50 JFAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCN(c4ccccc4)CC3)c2n1C 12047993 HBYQMIQAAUCLKJ-UHFFFAOYSA-N 498.653 2.953 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2ccc(-n3cccn3)cc2)(c2ccccc2OC)C1=O 14882174 CQNFHHNVWSTYFS-HHHXNRCGSA-N 490.560 2.573 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3ccccc3N(C)C)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14884846 HSRBKHGCKDLVEU-UQBPGWFLSA-N 456.587 2.875 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4csc(C)n4)CC3)CCC(=O)N2)cc1OC 14989727 JGCFBRNRVVQQHU-RUZDIDTESA-N 486.638 2.785 0 50 JFAA O=C1N=C(O)N(C2CCCCC2)C(=O)[C@@]12Cc1c(nc3ccccn3c1=O)N1CCc3ccccc3[C@H]12 229985461 ZVQDVVATILRBAW-RBISFHTESA-N 497.555 2.956 0 50 JFAA COC(=O)[C@H](CNC(=O)[C@@](C)(O)c1ccc(F)c(Br)c1)Oc1ccc(F)cc1 1295879823 TWVJCLCNQVEXII-LPHOPBHVSA-N 458.255 2.672 0 50 JFAA CC(=O)N1CCN([C@@H]2CN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C[C@H]2C)CC1 1875310988 ILXKJZLNIZTVEW-CJFMBICVSA-N 477.609 2.675 0 50 JFAA CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1 2830723 WMQKVXGIPAPYSQ-UHFFFAOYSA-N 469.373 2.809 0 50 JFAA COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccccc2)n1C 3613183 PVCCVPYDKXZCKI-INIZCTEOSA-N 475.958 2.671 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccc(OC)c(C)c3)C2)nn1 12280388 RTJMDZQMXBRSHH-OFNKIYASSA-N 493.564 2.522 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)c4csc(C)n4)CC3)C2=O)cc1 12281479 DNWYGFDZVLMVQI-QHCPKHFHSA-N 456.568 2.866 0 50 JFAA O=C1CN(Cc2cccn2-c2cccnc2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1 14533379 OBXAKEBUGHQSGQ-SANMLTNESA-N 475.593 2.924 0 50 JFAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c(C)nn(C)c1Cl)CC2 14536973 VIEPQKKMPIPFHA-UHFFFAOYSA-N 486.016 2.795 0 50 JFAA O=C(Nc1cc(Cl)ccc1Cl)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 14537722 YPEYENYJAFZXNW-VHSSKADRSA-N 463.321 2.531 0 50 JFAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1cn3ccccc3n1)CC2 14543537 FBSFDIKVUOQKKV-UHFFFAOYSA-N 458.522 2.536 0 50 JFAA Cc1cc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)on1 14978619 AEXBAUPKSZMORX-AREMUKBSSA-N 476.533 2.893 0 50 JFAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 15919224 RXTYFMRSSWDZPZ-LJQANCHMSA-N 475.586 2.892 0 50 JFAA COc1ccc([C@H]2Cn3nnc(CN4CCN(C(=O)c5cccc6[nH]ccc56)CC4)c3CO2)cc1 263615664 DOELRKVGDSTRCE-RUZDIDTESA-N 472.549 2.998 0 50 JFAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(C(=O)N3CCN(CC)CC3)cc2)cc1OCC 1875257204 UWPPUTDCKBPVDF-UHFFFAOYSA-N 482.581 2.630 0 50 JFAA O=C(Nc1ccccc1CN1CCNC1=O)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2325828455 HVPJYRNRJGAHEA-UHFFFAOYSA-N 476.364 2.806 0 50 JFAA CCOC(=O)COc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br 1134639 OACVFGJKMODUGB-WWNSAXIVSA-N 472.313 2.989 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 1200343 NQHQRDFLGWCIIU-CNSVBDKNSA-N 480.542 2.521 0 50 JFAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2nc4ccccc4s2)CC3)o1 12218895 LTKKBSUSAVZOJN-UHFFFAOYSA-N 452.540 2.616 0 50 JFAA COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(F)cc2)n1C 12383998 MYUVTWTYLPAMRK-ZDUSSCGKSA-N 471.514 2.963 0 50 JFAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CCc3cnn(C)c3)CC2=O)cc1 14533435 XFXGKHMDVJKMTE-DEOSSOPVSA-N 494.567 2.957 0 50 JFAA Cc1ccc(F)cc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1 14731757 HJPIOGBPSLJQTB-IHPCNDPISA-N 456.543 2.657 0 50 JFAA COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2 14962203 JRZNJJZBKZEJBI-IBGZPJMESA-N 489.572 2.704 0 50 JFAA COCCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3cc(OC)ccc3CC4)c2C2CC2)CC1 19607662 MKMPKVLCRDJECN-UHFFFAOYSA-N 488.592 2.718 0 50 JFAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O 19885582 HOKVHUKWNLJFPC-UHFFFAOYSA-N 488.588 2.613 0 50 JFAA Cc1cc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1 100188749 UIIIMVJCKKJPCH-GOSISDBHSA-N 450.520 2.730 0 50 JFAA CCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Br 143032464 XCBGSNNUPRHJGR-LJQANCHMSA-N 481.387 2.978 0 50 JFAA in-vitro O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 239305858 GCCCUBMMAKJUAO-PEYKTXOXSA-N 452.532 2.895 0 50 JFAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCc2ccc(Cl)cc2C1 242047852 VQQMJYDVYHPLHN-GOSISDBHSA-N 455.363 2.968 0 50 JFAA CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 248216061 GFZGLGAYUQKYSF-DFQSSKMNSA-N 485.581 2.587 0 50 JFAA COC(=O)[C@@H](CCSC)NC(=O)c1cn(-c2ccc3c(c2)OCO3)c(=O)c2ccccc12 253535977 ZXKLAMHQDVCTTN-GOSISDBHSA-N 454.504 2.744 0 50 JFAA COc1ccc([C@]2(CC(=O)N3CCC(Oc4ccccc4F)CC3)CC(=O)N(C)C2=O)cc1 299771079 RXMMGWPATMDWMS-RUZDIDTESA-N 454.498 2.921 0 50 JFAA O=C([C@@H]1CCS(=O)(=O)C1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952862577 BSHJXOLYCTVCJF-OAQYLSRUSA-N 482.602 2.737 0 50 JFAA Cc1nc(C2CC2)ncc1C(=O)N[C@@H](C[C@@H]1CCCO1)c1cn(Cc2ccc(C(=O)O)o2)nn1 1875356701 VIRHWEUULXWXKP-YJBOKZPZSA-N 466.498 2.634 0 50 JFAA CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1 1163521 UGUGMQIFXVWPKC-UHFFFAOYSA-N 455.330 2.885 0 50 JFAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1 2374598 JSJHCPFHSKIJRZ-GOBJLOIFSA-N 493.610 2.843 0 50 JFAA Cc1ccoc1C(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 12280168 JNZCTGUKHCEMED-VWLOTQADSA-N 470.545 2.674 0 50 JFAA COc1ccc([C@@]2(CC(=O)N3CCC(Oc4ccccc4F)CC3)CC(=O)N(C)C2=O)cc1 299771081 RXMMGWPATMDWMS-VWLOTQADSA-N 454.498 2.921 0 50 JFAA COc1ccc([C@]2(CC(=O)N(C)C[C@@H]3CCN(CC(C)C)C3)CC(=O)N(C3CC3)C2=O)cc1 299771567 QYUPJIHYOKRQEZ-SIBVEZHUSA-N 455.599 2.681 0 50 JFAA CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1 708441 OVUJFGKZCATGMK-VBKFSLOCSA-N 457.508 2.548 0 50 JFAA COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1 1155059 WMPJTEDRYQCFSR-UHFFFAOYSA-N 469.357 2.512 0 50 JFAA CCOc1ccccc1CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCCc1ccccc1 12452420 ZLQQMWREDLZTFG-GGAORHGYSA-N 477.565 2.638 0 50 JFAA Cc1c(C(=O)NCCc2cccs2)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12 12455061 RTQLRJFSXBJCCQ-ZDUSSCGKSA-N 450.611 2.880 0 50 JFAA O=C(CSc1ccncc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 263616059 GTIDQYCSWIRPQM-HXUWFJFHSA-N 498.996 2.675 0 50 JFAA CN1CCCOc2cccc(c2)[C@@H]2N(C(=O)c3cn(C)cn3)CC[C@]23C(=O)N(CC1=O)c1ccccc13 952867975 VUMQEGVPZIDAPQ-LBNVMWSVSA-N 499.571 2.533 0 50 JFAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 675012 AQCJNXFXXSDHOT-UHFFFAOYSA-N 469.357 2.796 0 50 JFAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1133009 HTYXDMLFEHPZIZ-AWEZNQCLSA-N 467.547 2.770 0 50 JFAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1=O 19229362 QIOVTTLAJDOCCY-UHFFFAOYSA-N 466.582 2.680 0 50 JFAA Cc1cc(C)cc(N([C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 20512086 JXHXEKWRRMUSRQ-LJQANCHMSA-N 473.595 2.531 0 50 JFAA COCCn1ccc2c(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cccc21 263588535 VKECLLVWUJKNOW-UHFFFAOYSA-N 451.523 2.740 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1OC 409413855 FKESLNCFQIAMJE-PWRODBHTSA-N 486.613 2.627 0 50 JFAA Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CCN(c3ccc(F)c(F)c3)C2=O)n1 920564763 HOHPSRPSGHDUNK-CQSZACIVSA-N 454.437 2.880 0 50 JFAA COc1cc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)ccc1S(C)(=O)=O 1875308982 KYBBTLOTRVUDJU-LBPRGKRZSA-N 461.508 2.727 0 50 JFAA O=C(NCc1ccc(Br)cc1Cl)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819944 VULYKFMZOIXKHR-UHFFFAOYSA-N 482.737 2.842 0 50 JFAA Cc1nc(O)nc(O)c1S(=O)(=O)Nc1ccc(-c2sc(CC(N)=O)cc2Br)cc1 2325851848 LIIKBYFLYCXPEF-UHFFFAOYSA-N 499.368 2.516 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 1200340 NQHQRDFLGWCIIU-FNGUVFISSA-N 480.542 2.521 0 50 JFAA COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 2135887 PXFLOTDQJANDPH-UHFFFAOYSA-N 476.536 2.684 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)CC(=O)NCc2ccccc2)cc1 2849861 MAJVDKXZMVLTAZ-UHFFFAOYSA-N 465.575 2.619 0 50 JFAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 8815966 OQCVVNVMHPXYPQ-SFHVURJKSA-N 459.568 2.692 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)(c2ccccc2F)C1=O 11784952 NSJAEXBLNXQWAQ-RUZDIDTESA-N 470.545 2.510 0 50 JFAA C[C@@]1(C2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11871114 STKRRAYJFVUXSR-OFVILXPXSA-N 467.497 2.715 0 50 JFAA COc1cc(O)ccc1CN1CCc2nnc([C@H](NC(=O)c3ccccn3)C(C)C)n2CC1 12204675 PYAFLZCLSNQTJB-JOCHJYFZSA-N 450.543 2.573 0 50 JFAA CN1CCC[C@H](C(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)C1 12242811 WGGSCKCPYUEANT-SIBVEZHUSA-N 495.649 2.713 0 50 JFAA COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@@H]1c1ccc2c(c1)OCO2 12468405 AMQURPUIZCYQFH-JOCHJYFZSA-N 463.494 2.868 0 50 JFAA COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1ccc2c(c1)OCO2 12468409 AMQURPUIZCYQFH-QFIPXVFZSA-N 463.494 2.868 0 50 JFAA COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(C(=O)O)c1 14009427 VIGILAUGTFZGRH-VGOFMYFVSA-N 494.241 2.757 0 50 JFAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3nccs3)CC2)C1=O 14751282 GHQTVKUHZHTLTC-UHFFFAOYSA-N 458.584 2.640 0 50 JFAA O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 916476014 JDDQZSIOKPWWPJ-UHFFFAOYSA-N 497.527 2.546 0 50 JFAA COc1ccc(OCCCNc2ccc(S(=O)(=O)N(C)[C@H](C)C3CC3)cc2S(N)(=O)=O)cc1 2325823434 SMKWRNNNHQSNMC-MRXNPFEDSA-N 497.639 2.643 0 50 JFAA COc1cccc([C@H](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC(=O)c2ccccc2)c1 877578 MOBPNVYJHJENQT-NRFANRHFSA-N 453.520 2.843 0 50 JFAA O=C(OC[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1 5341337 IAFOPYWMWUXJTB-YTFSRNRJSA-N 464.470 2.648 0 50 JFAA CCCN(C[C@@H]1CCCO1)C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 12149470 PJDXLFDSPMSXRB-MOPGFXCFSA-N 474.627 2.976 0 50 JFAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN([C@H](C)CCn1cccn1)CC2 12191677 DYUCQXPVRRHROX-GOSISDBHSA-N 470.595 2.851 0 50 JFAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2CC2(N3CCOCC3)CCCCC2)cc1 15007169 WCYMPGPSHBPZRA-HSZRJFAPSA-N 457.615 2.979 0 50 JFAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)C[C@H]1C[C@H](C)NC(=S)N1)C2 208231941 LSFZEEKVZCVACF-CGTJXYLNSA-N 467.591 2.883 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)sc(C)c1C 248336522 ORYPYSWFPIWMNC-AFJGJVAASA-N 479.558 2.891 0 50 JFAA Cc1ccc(-n2nc(C(=O)N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c3c2CCC3)c(F)c1 730480137 RGENACMEYIMBHG-UHFFFAOYSA-N 493.564 2.715 0 50 JFAA O=C(/C=C/c1ccc2ncccc2c1)N[C@H]1CN(C(=O)Cc2cccnc2)Cc2nccn2C1 1875360384 HCMLWMAFRRJHAV-XOPAWIAISA-N 452.518 2.609 0 50 JFAA CCc1ccc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325897648 CEMZIIJISZQYEC-FQEVSTJZSA-N 491.548 2.664 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 678359 QUQOXRVCKUZZAU-WLJFKGHSSA-N 480.542 2.521 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 1082168 FFHRUOUAEVTSEX-JKALPCAWSA-N 470.572 2.877 0 50 JFAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 2857691 CARDELNUKKTTSF-UHFFFAOYSA-N 469.610 2.927 0 50 JFAA Cc1cccc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)n1 14531111 QZJVXFXHNFBISZ-UHFFFAOYSA-N 450.568 2.924 0 50 JFAA O=CN1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)CC1 19938857 DKPLNVBNINNTCN-UHFFFAOYSA-N 451.958 2.850 0 50 JFAA CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 195530312 FRWLGKIXKPDFOZ-LOUJCGABSA-N 495.425 2.864 0 50 JFAA CC(C)OC(=O)CN1C(=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 238899707 HBLVDLZQMWYJPL-MQBYHPHHSA-N 490.628 2.923 0 50 JFAA CCCC[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239402857 RFXGNCVBAWVNHX-BIEJKCODSA-N 454.498 2.919 0 50 JFAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(Oc2ccccc2)CC1 242292536 YNBJQWHGKBDBRR-FQEVSTJZSA-N 464.971 2.800 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccn1 245254859 CRFLSFIVPSZRKI-BZSNNMDCSA-N 493.029 2.641 0 50 JFAA CCN1CC[C@@]2(CCN(C(=O)C[C@]3(c4ccccc4C)CC(=O)N(Cc4ccncc4)C3=O)C2)C1 299761946 CEOAZTLXFCEMBS-VSGBNLITSA-N 474.605 2.921 0 50 JFAA COCCNC(=O)c1sc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1 888088884 WBXGXVXYAJPMMV-AEFFLSMTSA-N 450.564 2.972 0 50 JFAA O=C(NCCc1nc2ncc(Br)cn2n1)c1ccc(Cn2nnc3ccccc32)cc1 1875352402 FQZQOMKQYYOMOV-UHFFFAOYSA-N 477.326 2.652 0 50 JFAA O=C(/C=C/c1ccc2ncccc2c1)N[C@@H]1CN(C(=O)Cc2cccnc2)Cc2nccn2C1 1875360383 HCMLWMAFRRJHAV-IMAOXBOFSA-N 452.518 2.609 0 50 JFAA CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)S(C)(=O)=O 1117966 MFUHEZORFLWOGF-UHFFFAOYSA-N 483.612 2.521 0 50 JFAA COc1ccc(F)c(C[C@]2(CCC(=O)N(Cc3cccnc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)c1 11965826 CNTYQICGWTYKRE-RXFWQSSRSA-N 482.556 2.508 0 50 JFAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(C(=O)[C@H](C)NC(C)=O)CC2 12157863 HBIPTYGMJYCYEB-MUEKUWCCSA-N 463.578 2.500 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)CCc2cn[nH]c2)c2c(c1)ncn2CCc1ccccc1 12248060 GJVJZIRCIZXMAT-UHFFFAOYSA-N 460.538 2.902 0 50 JFAA CCOC(=O)c1ccc(CNC(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4cccnc4)nc3C2)o1 12278755 RERYCGDTMPLTIN-ZDUSSCGKSA-N 468.491 2.622 0 50 JFAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)Cc3cccnc3)CC2=O)c1 14537714 DQWJZJBKGFQELO-QHCPKHFHSA-N 478.549 2.694 0 50 JFAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3cccc(O)c3)CC2)C1=O 14754588 FSPHGWJJKBKKIJ-UHFFFAOYSA-N 467.566 2.889 0 50 JFAA Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(C3Cc4ccccc4C3)C2)n1 14888500 XMHDPPYKRMKFRL-PKTZIBPZSA-N 451.640 2.652 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2ccccc2OC)C1=O 14982390 SMQPOKSZDPBLLD-MHECFPHRSA-N 471.579 2.939 0 50 JFAA CC[C@@H]1CN(CC(=O)N2CCN(c3ncnc4ccccc34)CC2)Cc2cc(OC)ccc2O1 299767839 WADLSHMLENJSBO-HXUWFJFHSA-N 461.566 2.960 0 50 JFAA COC(=O)c1ccc(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)cc1 888103875 HMXPYZSGJNQGDM-HNNXBMFYSA-N 494.523 2.885 0 50 JFAA C[C@@H](CNC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)Oc1cccc(F)c1 1875326176 DCCYUWDFNQMZFQ-KRWDZBQOSA-N 464.563 2.741 0 50 JFAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)CC(C)C)CCCNC2=O 2100532862 FXEKTYMZCCSORW-IBGZPJMESA-N 459.635 2.691 0 50 JFAA Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 1101493 YQFOWRYXKWZYBG-UHFFFAOYSA-N 451.339 2.674 0 50 JFAA biogenic O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)NCCc1ccccc1 9237227 UWSJTKGUWDHQDK-UHFFFAOYSA-N 450.568 2.903 0 50 JFAA CCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O 12036901 GAGVPNFGQSFXGC-SBUREZEXSA-N 450.963 2.791 0 50 JFAA CCOC(=O)c1ccc(Nc2nc(C)c3[nH]c(=O)c(=O)n(-c4ccc(C(=O)OCC)cc4)c3n2)cc1 12411085 PYCIGVVTXKECOO-UHFFFAOYSA-N 489.488 2.874 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2c(F)cccc2Cl)cc1 19849774 ZBUQPOKXSVYKPK-UHFFFAOYSA-N 453.967 2.752 0 50 JFAA COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1 36378022 KLSFDWCAXCLWHX-HNNXBMFYSA-N 451.976 2.776 0 50 JFAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 239247979 XUMDLSPMECLYGW-SMIHKQSGSA-N 503.599 2.846 0 50 JFAA Cc1cc2cc(S(=O)(=O)N3CCC[C@@]4(CCNC4=O)C3)ccc2nc1N1CCS[C@H](C)C1 1875343153 RXCHLHWBKKUMJH-UZUQRXQVSA-N 474.652 2.776 0 50 JFAA O=C(CCNC(=O)C1SCCS1)NC[C@H]1CCCCN1C(=O)c1cccc(C2CC2)c1 1875347747 RQHVTTJAAGFPPC-LJQANCHMSA-N 461.653 2.987 0 50 JFAA COc1ccc(-c2cc(NC(=O)[C@@](C)(NC(C)=O)c3ccc(S(C)(=O)=O)cc3)ncn2)cc1 1875356925 SCCOEWFGIMRCNN-QHCPKHFHSA-N 468.535 2.546 0 50 JFAA CCc1ccccc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898077 RIXJKFBOZDIYEJ-FQEVSTJZSA-N 491.548 2.664 0 50 JFAA CC1=NN(C(=O)c2ccc(C(=O)N3N=C(C)C[C@]3(O)C(F)(F)F)cc2)[C@@](O)(C(F)(F)F)C1 651205 LJGATORIOZPWNF-HOTGVXAUSA-N 466.338 2.632 0 50 JFAA O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)CN1C(=O)c2ccccc2S1(=O)=O 863049 DGDXBXONKMIQTG-QGZVFWFLSA-N 452.488 2.523 0 50 JFAA COC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2 1067362 LMYXHAIDPUIOML-UHFFFAOYSA-N 464.565 2.687 0 50 JFAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(Cl)cc4)[C@@H]3SC2)s1 2805405 FHUYBQNSNOZWNF-WBMJQRKESA-N 482.996 2.644 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2 2883756 BMOBXZFTPHBPRO-UHFFFAOYSA-N 452.916 2.548 0 50 JFAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCC(C)(C)CN(C)C)c3C)n2)c1 12039298 QAASMIPNAPRHRY-UHFFFAOYSA-N 452.559 2.973 0 50 JFAA CCOC(=O)N1CCC(NC(=O)c2cc(NC(C)=O)c3c(c2)ncn3CCc2ccccn2)CC1 12160254 NWOZAOSIZBYKRH-UHFFFAOYSA-N 478.553 2.983 0 50 JFAA COc1ccc(CCNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)cc1OC 12372210 DHXNBUUIKASHCJ-UHFFFAOYSA-N 464.320 2.683 0 50 JFAA O=C(NCCn1ccnc1)c1cc(NC[C@@H]2CC=CCC2)cc(S(=O)(=O)N2CCCC2)c1 14538844 CQWQLRYTFDXLQZ-LJQANCHMSA-N 457.600 2.866 0 50 JFAA COC(=O)c1cc(CNS(=O)(=O)c2cccc(Cl)c2C)cc(NC(=O)c2cnccn2)c1 14968286 JFUGKJPKZANCBU-UHFFFAOYSA-N 474.926 2.956 0 50 JFAA CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCc2cnn(-c3ccccc3OC)c2)c1=O 23214238 RSGGLIUCWZFAAI-INIZCTEOSA-N 451.527 2.693 0 50 JFAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccco5)CC4)c3CO2)cc1 169758881 LQOAXVYUTDFMCX-QFIPXVFZSA-N 464.522 2.925 0 50 JFAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(C)C)N[C@@]4(C(=O)N(C)c5ccccc54)[C@@H]3C2=O)cc1 245235798 NSMSESWCYLWENI-GGISIDAXSA-N 460.534 2.640 0 50 JFAA CC(C)NC(=O)c1nnc(N2CC[C@@]3(CCOC3)C2)n1CCc1cc(C(F)(F)F)ccn1 1288116882 QJTVYCZMJRZWSJ-HXUWFJFHSA-N 452.481 2.690 0 50 JFAA C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@@H](Cn3cccn3)C2)s1 1875325090 QRRCODKADXZJGH-YTQUADARSA-N 486.619 2.837 0 50 JFAA O=C(N[C@@H]1CCCN(C(=O)c2c[nH]nc2-c2cccc(-c3nn[nH]n3)c2)C1)c1ccc(Cl)cc1 1875340949 AJSGTQIQLATRTK-GOSISDBHSA-N 476.928 2.945 0 50 JFAA CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 1006216 WMMQKHOYQUOGHM-UHFFFAOYSA-N 451.570 2.509 0 50 JFAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 1064999 YMNMSIVIQXHOAB-SFHVURJKSA-N 479.624 2.963 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 1199550 BGRKDPBZZXOEDY-CVGPFBNFSA-N 491.569 2.765 0 50 JFAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCCOc2ccccc2)cc1 2839793 WWVUTHFWFCYVGU-UHFFFAOYSA-N 467.547 2.998 0 50 JFAA CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 12470070 ORHINHMYBITJNE-UHFFFAOYSA-N 450.948 2.951 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)[C@@H]1Cc3ccccc3O1)C2 14532144 VPEYLEKJTZOHSR-VWLOTQADSA-N 485.588 2.754 0 50 JFAA COC(=O)c1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 15919255 UQYDWYOPLGDNEK-UHFFFAOYSA-N 480.550 2.969 0 50 JFAA Cc1cc(C(=O)N2CCC(Oc3cccc(CN4CCN(C(=O)c5ccco5)CC4)c3)CC2)n(C)n1 20201365 YTKOGQPFKHFCEJ-UHFFFAOYSA-N 491.592 2.963 0 50 JFAA CO[C@H]1C[C@@H]2CN(C(=O)NCc3nc(-c4ccc(Br)cc4)n[nH]3)Cc3cccnc3N2C1 1875351193 NUQIYFHBMSWWBC-MSOLQXFVSA-N 498.385 2.948 0 50 JFAA O=C(NS(=O)(=O)c1cc(Cl)cc(Br)c1)[C@H]1CCCN1C(=O)c1ccncc1 2325824143 QQSVYQHHCLZZBM-OAHLLOKOSA-N 472.748 2.607 0 50 JFAA Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(I)cc1 2859594 RPVGUXKFSYPVHZ-UHFFFAOYSA-N 497.318 2.674 0 50 JFAA NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 8690043 WGCSVSJKBKYKJN-UHFFFAOYSA-N 462.578 2.944 0 50 JFAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccccn2)CC3)o1 12212077 UELWIYOWAKUHRP-FQEVSTJZSA-N 452.559 2.988 0 50 JFAA Cc1sc2nc(SCC(=O)NCCCN3CCOCC3)n(-c3ccccc3)c(=O)c2c1C 13400550 FAUOLJOEMSOZEP-UHFFFAOYSA-N 472.636 2.995 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCc1cc(F)c(F)c(F)c1)CC3 14985773 YDUHNZPCNDDGOP-OAHLLOKOSA-N 478.540 2.855 0 50 JFAA CN(C)c1cc2c(cc1NC(=O)c1ccccc1I)n(C)c(=O)n2C 16448774 RDPVNTIHQYIGLC-UHFFFAOYSA-N 450.280 2.800 0 50 JFAA COC(=O)C[C@@H](c1cccs1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225422514 PMMHCGNEYSCAGT-RYRKJORJSA-N 482.558 2.883 0 50 JFAA biogenic O=C1CC[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)[C@@H]([C@H]2CCCO2)N1 1875350558 RTAFUOWZLRLZQA-QKLQHJQFSA-N 457.918 2.935 0 50 JFAA C=CC(=O)N(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 2325889798 XALJEZWAMPTPTE-UHFFFAOYSA-N 498.424 2.806 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 726977 RTXRNACIPVJBDX-CNSVBDKNSA-N 450.516 2.513 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccc(Br)cc2)cc1 1149670 MPGZPSWTLRECLE-UHFFFAOYSA-N 467.385 2.807 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O 11869298 RJPJKRBIPJHUMB-FNZWTVRRSA-N 470.566 2.969 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccccc3C)C2)nn1 12041554 BZKWSTISOFBIBK-OFNKIYASSA-N 463.538 2.514 0 50 JFAA CN(C)CCN1C(=O)C[C@@](CC(=O)N(C)C[C@@H]2Cc3ccccc3O2)(c2ccccc2Cl)C1=O 12160270 HCACUYDPWHJUFQ-SIBVEZHUSA-N 483.996 2.751 0 50 JFAA CC(C)CC[C@@]1(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)NC(=O)N(CCN(C)C)C1=O 12219261 GGUUAYPMFQJVOK-VWLOTQADSA-N 460.594 2.895 0 50 JFAA CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)cc2)s1 100082140 GOYXOHNHXVFKCM-ZIAGYGMSSA-N 452.945 2.923 0 50 JFAA CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1 169757912 NIUCOZDXEUQBKG-FQEVSTJZSA-N 454.870 2.814 0 50 JFAA CSCC[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 252695343 YNASOJLSRJDWOC-XSLAGTTESA-N 487.663 2.781 0 50 JFAA biogenic CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 254518366 BGGCJYNRGWRMDK-NSBUMKTASA-N 490.593 2.833 0 50 JFAA CCOc1ccc(NC(=O)N[C@H](CO)c2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCOCC1 1875327311 UZTMFUPBOLOGLR-HXUWFJFHSA-N 477.583 2.578 0 50 JFAA COc1cccc(CC(=O)N2CCc3ccc(NS(=O)(=O)c4cccc5c4NC(=O)CO5)cc32)c1 1875343530 MISIRYVXOLJDGB-UHFFFAOYSA-N 493.541 2.959 0 50 JFAA O=C(N1CCC[C@@H](n2c(O)nc3cccnc32)C1)N1CCC[C@@H](n2c(O)nc3cccnc32)C1 2325817152 WLFBJAAPZGMNEG-HZPDHXFCSA-N 462.514 2.681 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)Nc4ccccc4C(F)(F)F)cc3C2=O)C(=O)N1 2325886934 OTHXEWOPCUPACX-QGZVFWFLSA-N 460.412 2.788 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 627841 GRPSDVHXEMPTIS-LJJBLSSYSA-N 494.569 2.824 0 50 JFAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O 12135794 ICTWLVJKKFBHEI-UHFFFAOYSA-N 472.545 2.524 0 50 JFAA CC(=O)OC[C@@H]1O[C@H](Sc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 252430688 FDRTYADXAMZRMR-CENDIDJXSA-N 474.915 2.515 0 50 JFAA COC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@]12C 253595938 LGILGNKVRXMEMW-XULRLBFDSA-N 466.571 2.523 0 50 JFAA COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)COC(C)(C)C4)cc1 2183415 NSWJXVGFQXRJML-UHFFFAOYSA-N 471.564 2.532 0 50 JFAA CC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14743795 GUTWXSGWZREDCZ-VQTJNVASSA-N 478.515 2.870 0 50 JFAA CN1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2-c2ccco2)CC1 20861822 XWVAGKFVHDSLDZ-UHFFFAOYSA-N 458.478 2.706 0 50 JFAA O=C(CNC(=O)[C@@H]1CCN(CC(=O)N[C@H]2CCCc3ccccc32)C1)N[C@H]1CCCc2ccccc21 242302257 YQWCTGWPYPGQTJ-RZFJZAQRSA-N 488.632 2.812 0 50 JFAA COc1ccc(C(=O)Nc2ccc3c[nH]nc3c2)cc1S(=O)(=O)NCCc1ccccn1 1875253956 YYVHXDIXNNMJAW-UHFFFAOYSA-N 451.508 2.740 0 50 JFAA COC(=O)[C@@H](Cc1ccccc1Br)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1 1875311267 RXHFDSPCDRLKLN-MSOLQXFVSA-N 499.402 2.969 0 50 JFAA COc1ccc([C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)c2c(O)nc3ccccn3c2=O)cc1 2084292176 QRAOINOPGQPQHI-RBBKRZOGSA-N 473.529 2.651 0 50 JFAA COC(=O)c1cc2ccncc2c(=NC[C@H](CO)Cc2ccc(OC)c(Br)c2)[nH]1 2325862203 MVTLFIXURAILJP-CQSZACIVSA-N 460.328 2.873 0 50 JFAA COc1ccc(C(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1C[C@H](c2ccccc2)CC1=O 1421321 VKYSJZIUOWGXOI-QGZVFWFLSA-N 455.492 2.949 0 50 JFAA O=C(Nc1ccc(I)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 2864954 NSPVLDKCRGEGCJ-UHFFFAOYSA-N 472.304 2.564 0 50 JFAA Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O 8724964 UDFGBMPUKRNPFB-UHFFFAOYSA-N 485.588 2.771 0 50 JFAA CCCc1cc(CN(C)C(=O)COc2ccc(N3CCN(C4CCCCC4)CC3)nn2)n[nH]1 11972418 IUVIQYCECMCLMS-UHFFFAOYSA-N 455.607 2.644 0 50 JFAA CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)cc2)s1 18203930 GOYXOHNHXVFKCM-KBPBESRZSA-N 452.945 2.923 0 50 JFAA COc1cc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471265 ONDDKEFCULDSOU-SFHVURJKSA-N 467.474 2.978 0 50 JFAA CC(C)CCN1C(=O)CCCN(C(=O)C(C)C)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857740634 MYRGTYPKJAUQON-LJQANCHMSA-N 459.635 2.550 0 50 JFAA C=CS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)c(OC)c1 1232173 OJASIDWAZGGTHW-LBPRGKRZSA-N 460.792 2.731 0 50 JFAA C[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2873026 NTLFDFOVCPKAAI-CYBMUJFWSA-N 459.977 2.529 0 50 JFAA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 6228099 XUATZVMWSSHBTJ-MRACZJACSA-N 488.312 2.909 0 50 JFAA O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(c2ccc(F)cc2)CC1 8604330 JUCUNPRCLXEPMJ-UHFFFAOYSA-N 457.509 2.870 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)C3=CCCCC3)CC2)C1=O 11789112 DUVAPMJAVPLTQB-AREMUKBSSA-N 470.589 2.959 0 50 JFAA COc1ccccc1N1CCN([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 12342235 XKMNUGMZPJOTKC-GOSISDBHSA-N 491.329 2.754 0 50 JFAA CCOC(=O)N1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)CC1 13800995 ZAWSZEUQDMHUFN-OBGWFSINSA-N 473.551 2.837 0 50 JFAA COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)c(I)c1O 13913949 SFDGEDTVCCJMMR-ZDUSSCGKSA-N 460.268 2.975 0 50 JFAA CCOc1cc(CNc2cnc3c(c2)c(NC(=O)COC)c(C(=O)OC)n3C)ccc1OC 14540332 KTZUZWBEYCMWKT-UHFFFAOYSA-N 456.499 2.964 0 50 JFAA CCOC(=O)CCNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14969476 LRRMQPABTQTELG-IBGZPJMESA-N 475.586 2.553 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1(N3CCOCC3)CCCC1)C2)c1cccs1 20351749 PKXDLVYPIPZEJM-OAHLLOKOSA-N 488.635 2.963 0 50 JFAA CCOc1cc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)COC)n3CC2)ccc1OC 20452893 ZVQUUQSSJSNPHD-LJQANCHMSA-N 459.591 2.594 0 50 JFAA CC[C@@]1(C2CCN(Cc3nccs3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 64002175 MNTXRXHCXNKBHH-HXOBKFHXSA-N 456.568 2.896 0 50 JFAA COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(O)cc(C)n(CC(=O)O)c1=O 217795190 VVUATLYCGRZVBN-HNNXBMFYSA-N 455.419 2.600 0 50 JFAA biogenic CC(C)C[C@H](C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 248254651 KHNHXNGGDRDKNR-DNVJHFABSA-N 480.609 2.572 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 1772492713 APDGGZSKDNZHTG-AITMHUHCSA-N 478.593 2.932 0 50 JFAA C[C@@H](C(=O)NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)n1cnc2ccccc21 1875329399 UHFXOTJLLVGUEX-REWPJTCUSA-N 475.593 2.606 0 50 JFAA O=C1CC[C@@H](N2Cc3c(cccc3-n3cc(-c4ccc(F)c(C(F)(F)F)c4)nn3)C2=O)C(=O)N1 1875355973 IOICWLBOAAPKBH-GOSISDBHSA-N 473.386 2.853 0 50 JFAA COc1ccc(-n2nnnc2SCC(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1 8867833 MFOMDGQAIVKJQL-CTNGQTDRSA-N 450.568 2.906 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCCCCC4)C3)c2C1=O 11790312 HYKGHIKVEHFNNP-KRWDZBQOSA-N 451.527 2.793 0 50 JFAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 12151192 XXXBKMCBNYHZNU-HOFKKMOUSA-N 478.593 2.778 0 50 JFAA Cn1nccc1C(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(F)c2)C1 14747742 BVLBEHRSUAWYTR-QFIPXVFZSA-N 450.514 2.672 0 50 JFAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1csc(SC)n1)CC2 14750059 WRSTVKKLMVVQIG-UHFFFAOYSA-N 451.618 2.682 0 50 JFAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCN(Cc5nccn5C)CC4)C3)nc(C)c2c1 15072572 VSFVOEWMJLHSFK-HXUWFJFHSA-N 477.613 2.631 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 16711818 PUJIJOWBYWBBQD-YMFQVDJJSA-N 494.594 2.917 0 50 JFAA C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 241231177 KSUWGHTXFKYVMY-OFNKIYASSA-N 499.633 2.906 0 50 JFAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc3nc(N4CCOCC4)[nH]c3c2)C1=O 917209643 UUZKFTJYMBHEGO-HHHXNRCGSA-N 498.543 2.958 0 50 JFAA C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CCCCO2 1848443573 DLFZNWHVGVNRES-ZXIJYFHDSA-N 450.616 2.604 0 50 JFAA COC(=O)c1cc(-n2cc(C(C)(C)NC(=O)c3ccc(NC(C)=O)c(Cl)c3)nn2)ccn1 1875338098 NOFJRPYCLXFCAO-UHFFFAOYSA-N 456.890 2.726 0 50 JFAA O=C(NC[C@H](NC(=O)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2)C1CC1)c1occc1CN1CCOCC1 2325839176 LCWIZLXDWGNBSF-GRSOWLQASA-N 463.578 2.930 0 50 JFAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 1129611 LDAKFTXHMLVQFS-UHFFFAOYSA-N 493.545 2.909 0 50 JFAA Cc1csc([C@@H](C)N(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(CCN(C)C)C2=O)n1 11784137 CCFBCXWJIFWJAY-WAIKUNEKSA-N 460.575 2.759 0 50 JFAA CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(C(=O)c1cc3ncccn3n1)CC2 14746103 RBSYQQOSCFMXJZ-UHFFFAOYSA-N 474.521 2.552 0 50 JFAA Cn1c(CCNC(=O)C2(c3ccc(Cl)cc3)CCC2)nnc1SCCN1CCOCC1 19800319 GHUAQWVFHYBIPN-UHFFFAOYSA-N 464.035 2.673 0 50 JFAA C[C@]1(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20782959 ZNWATNHAXHIKMU-MUUNZHRXSA-N 490.604 2.849 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 409413613 CXDCLIUEBVIFCZ-RJGXRXQPSA-N 485.625 2.893 0 50 JFAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(CCc2ccccc2)C1=O 409414764 OCCBPDZKVQFZKW-RBZQAINGSA-N 484.641 2.669 0 50 JFAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc1OC 8670238 PBYWRWXKWVJRDE-UHFFFAOYSA-N 470.975 2.782 0 50 JFAA CCCc1cc(C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)c3cccs3)C2)n(C)n1 11913341 ZSQHFSFLJVZZJE-UHFFFAOYSA-N 473.624 2.815 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H]2C(=O)OC)c2c(c1)ncn2CCc1ccccc1 12241889 OJWUZCQYBIXKOH-NRFANRHFSA-N 464.522 2.642 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCc2cn3ccc(C)cc3n2)c1=O 12242485 LSPRZBKFTRGWOC-UHFFFAOYSA-N 457.534 2.727 0 50 JFAA Cc1cc(C)cc(N2CCN(C(=O)c3ccc(-n4cc(NC(=O)[C@H]5CCOC5)cn4)cc3)CC2=O)c1 14878812 VJBZPUJTWMOWGE-NRFANRHFSA-N 487.560 2.953 0 50 JFAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)[C@H]2CCOC2)CC3)c1 14988671 NBCZBFLGQNPIEI-PZJWPPBQSA-N 453.587 2.833 0 50 JFAA CS(=O)(=O)N1[C@H]2CC[C@@H]1C[C@]2(Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 1704327251 AWSHNPFHLZKLMG-CUYJMHBOSA-N 453.608 2.761 0 50 JFAA Cn1ncc2c(O)nc(CN3CCCOc4cccc(c4)CC[C@H]4CCCCN4C(=O)C3)nc21 1857699101 HRVICEMKNYQXIQ-LJQANCHMSA-N 464.570 2.667 0 50 JFAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(C)=O)CCNC(=O)CC2 1857724893 REDDQOCSCCSPDI-JOCHJYFZSA-N 495.576 2.612 0 50 JFAA CS(=O)(=O)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1 1875390845 UMFNWGALUMTELA-UHFFFAOYSA-N 471.000 2.673 0 50 JFAA CO[C@@H](C(=O)N1CC(N(C)C(=O)c2cnn(-c3ccc(Cl)c(Cl)c3)c2)C1)[C@@H]1CCOC1 2325828545 KGODBUZDTYHNCZ-BFUOFWGJSA-N 467.353 2.513 0 50 JFAA COC(=O)c1c(C(=O)OC)c(C(=O)OC)c(-n2cccn2)c(-c2ccccc2)c1C(=O)OC 639899 YVZVGUCYRWOMJW-UHFFFAOYSA-N 452.419 2.686 0 50 JFAA COc1ccc(-n2c3c(cc(C(=O)Nc4ccc5c(c4)C(=O)NC5=O)c2=O)C(=O)CCC3)cc1 1116257 NQGVBIIFCLTBIU-UHFFFAOYSA-N 457.442 2.501 0 50 JFAA Cc1nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c(C)c1Cc1ccccc1 2461275 YDYHNNGLCVRJPA-UHFFFAOYSA-N 453.568 2.790 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2 14749783 QJLTWSLZTWFGHX-UHFFFAOYSA-N 478.593 2.895 0 50 JFAA O=C(c1ccco1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 14963716 BVUCRMLPQPUGIH-AREMUKBSSA-N 464.566 2.761 0 50 JFAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)CCN(C)[C@@H]3CCS(=O)(=O)C3)C2)n1 14994047 PZJOAFZCTFXRHN-JTHBVZDNSA-N 470.639 2.591 0 50 JFAA O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 225748444 GCCCUBMMAKJUAO-KLDKWKSESA-N 452.532 2.895 0 50 JFAA Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)n(N)c1=O 229493589 ODXVKEYEOKKENX-KVDHOEOVSA-N 466.523 2.762 0 50 JFAA C[C@@H]1CN(Cc2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)C[C@@H](C)O1 241287487 LLWCRDPKRUDCGX-RBSFLKMASA-N 464.613 2.715 0 50 JFAA COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)c1=O 824396489 QNWCPDDHXDIFMV-LJQANCHMSA-N 466.534 2.855 0 50 JFAA biogenic O=C1COc2ccc3c(c2)CCN(C(=O)C2CCOCC2)[C@H]3c2cccc(c2)OCCCN1 952863288 UTWLBJKWNQSPFX-VWLOTQADSA-N 450.535 2.865 0 50 JFAA COc1cc(-c2nc(-c3cccc(OCC(N)=O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526615 PHGLNDXXIYRDGC-UHFFFAOYSA-N 463.446 2.956 0 50 JFAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 833280 IHZCYGDYADKTEQ-KRWDZBQOSA-N 453.358 2.940 0 50 JFAA O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1112442 BHNZCLBKVMFFAG-UHFFFAOYSA-N 472.588 2.761 0 50 JFAA Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2311586 DSVMADBBTRKQEW-UHFFFAOYSA-N 456.568 2.832 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12191570 SEOQHHBAKJDQMB-FNZWTVRRSA-N 498.530 2.767 0 50 JFAA O=C(Cc1cccc(F)c1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12242878 YAVAPXBYILIOKW-NIYFSFCBSA-N 498.530 2.767 0 50 JFAA Cc1ccccc1C(=O)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1 14732692 LPORICOTLQBHIG-UHFFFAOYSA-N 485.588 2.595 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(c3ccccn3)CC1)C2)c1ccccc1 299761738 XTIYUMPZTYVAFM-QGZVFWFLSA-N 461.547 2.884 0 50 JFAA COc1ccc([C@H](CC(=O)NCCNC(=O)c2ccncc2)c2cc3c(cc2O)OCO3)cc1 824654100 IQORZHVKTYRPLM-IBGZPJMESA-N 463.490 2.593 0 50 JFAA biogenic CO[C@H]1C[C@H]2CN(C(=O)NCc3nc(-c4ccc(Br)cc4)n[nH]3)Cc3cccnc3N2C1 1875351195 NUQIYFHBMSWWBC-ROUUACIJSA-N 498.385 2.948 0 50 JFAA Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819443 DWDYGYLIVCGJIT-JKSUJKDBSA-N 472.382 2.770 0 50 JFAA Cc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 835574 FWBVMZPTVDYAQK-HSZRJFAPSA-N 499.614 2.698 0 50 JFAA Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)c(F)c3)n2Cc2ccccc2F)n(C)c1=O 1425461 ZOYCSVGGRWJFHW-UHFFFAOYSA-N 489.479 2.630 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)CC1 6558570 BDSRJSFQKIIYEO-UHFFFAOYSA-N 490.578 2.701 0 50 JFAA CCOCCc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)nc2s1 8605514 CAGGXIKLUVMOKE-UHFFFAOYSA-N 472.567 2.501 0 50 JFAA COCCN(C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)C(C)C 11785472 VEBUGWYEZNNAEP-SANMLTNESA-N 467.566 2.821 0 50 JFAA O=C(NCCc1nnc(SC[C@@H](O)CO)n1-c1ccc(F)cc1)c1ccccc1C(F)(F)F 12152741 QTVPBOWTGMNQIL-HNNXBMFYSA-N 484.475 2.843 0 50 JFAA Cc1c(C(F)(F)F)n[nH]c1NC(=O)CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 116135812 CXTDTDNZWAJJIH-UHFFFAOYSA-N 482.488 2.845 0 50 JFAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(c3ccc(F)cc3)CC1)C=C2 253399310 CUOYRUFWCXVTMP-UHFFFAOYSA-N 453.514 2.937 0 50 JFAA COc1ccc([C@@H]2Cn3nnc(CN4CCC(NC(=O)c5ccc6[nH]cnc6c5)CC4)c3CO2)cc1 263618180 RQLFHIVFFLFCFQ-VWLOTQADSA-N 487.564 2.829 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4ccncc4)CC3)CCC(=O)N2)c(F)c1 299767314 FYKQMNAASSDHCZ-VWLOTQADSA-N 454.546 2.545 0 50 JFAA Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1 725236959 DWYRIWUZIJHQKQ-SANMLTNESA-N 498.570 2.608 0 50 JFAA Cc1cnn(-c2cc(C(=O)Nc3ccc(OCCN4CCN(C)CC4)cc3)c(N)cc2F)c1 1294063746 BKTFIOUFQWUUSI-UHFFFAOYSA-N 452.534 2.781 0 50 JFAA O=C1CN(Cc2c[nH]nc2-c2ccc(F)cc2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857703858 TZSXXWZOXUJUQG-UHFFFAOYSA-N 485.947 3.000 0 50 JFAA COCCn1cc(N2C[C@H](C(=O)Nc3cccc(-c4cc(OC)cc(OC)c4)n3)CC2=O)cn1 1875325763 BXLSJQYNDFPLKQ-QGZVFWFLSA-N 465.510 2.600 0 50 JFAA O=C(CC[C@H]1NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)N[C@H]1CCN(c2ccccn2)C1 2325874119 BJYMKTQIHAOILQ-SUMWQHHRSA-N 462.337 2.989 0 50 JFAA Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO 2366906 XYALIVFYHGOAIY-UHFFFAOYSA-N 491.573 2.647 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccs1 8425025 PUZXEXZDHZMFAH-DMVFFGLYSA-N 454.529 2.589 0 50 JFAA O=C(CS(=O)(=O)c1cccc2nsnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8600682 AFHXRHPOGDFLEA-UHFFFAOYSA-N 470.498 2.833 0 50 JFAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 19799464 GNAREGDKIADIBI-UHFFFAOYSA-N 478.622 2.540 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCc1cccc(F)c1F)CC3 20210305 YRONVTUIYYGBCV-MRXNPFEDSA-N 460.550 2.716 0 50 JFAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1Cc1ccccc1)[C@@H]1[C@H]3[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 239235636 WKAQMCNXOCFNKJ-DBBOANBKSA-N 452.510 2.651 0 50 JFAA CC(=O)c1c(C)nn(CCC(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)c1C 1875240161 KFJLCQCUHXQGCF-HSZRJFAPSA-N 495.624 2.511 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@]4(Cc5cccc(Cl)c5)CCOC4)ccc3C2=O)C(=O)N1 2325898025 PWKQCCRZLUXWNY-NLFFAJNJSA-N 496.951 2.624 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1 1079732 QSKGOWOKIJXOSM-CYBMUJFWSA-N 471.514 2.963 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCCCCC4)C3)c2C1=O 11790311 HYKGHIKVEHFNNP-QGZVFWFLSA-N 451.527 2.793 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 14742434 PCHHBDQCZTXGST-FQEVSTJZSA-N 494.592 2.934 0 50 JFAA Cc1ccc(/C=C/C(=O)NCCCN2CCN(CCCNC(=O)/C=C/c3ccc(C)o3)CC2)o1 20166502 GWMZFICSAWBNFD-WGDLNXRISA-N 468.598 2.846 0 50 JFAA aggregator COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)N[C@@H](C)c1ccccc1)c(=O)n2-c1ccccc1 20345013 JCCVNOMQGNEITM-KRWDZBQOSA-N 472.501 2.520 0 50 JFAA COc1ccc([C@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cc3c(cc2O)OCO3)cc1 824654635 OQLQEYGPRSAKEW-FPOVZHCZSA-N 462.502 2.864 0 50 JFAA biogenic CC(=O)N1CCC[C@H](c2nc(-c3ccc(N(C)C)nc3)nn2C[C@@H]2COc3ccccc3O2)C1 1875335473 NBGVISFXNJKDMG-VQTJNVASSA-N 462.554 2.972 0 50 JFAA O=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1C[C@@H]2COCC[C@]2(C(=O)N2CCCC2)C1 1875391946 GFRMUTIEFCYJEX-XCLFUZPHSA-N 452.433 2.563 0 50 JFAA CCn1c(O)nc2cc(C(=O)N[C@@H](C(=O)O)c3c(C)nn(Cc4ccccc4)c3C)ccc2c1=O 2325864687 WQPVQLJTVIUCQT-OAQYLSRUSA-N 475.505 2.539 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 1082166 FFHRUOUAEVTSEX-SQWSFHKJSA-N 470.572 2.877 0 50 JFAA Cc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c(C)c1 2805534 GNZSIDMQDBZOPF-RDTXWAMCSA-N 476.605 2.608 0 50 JFAA CC(=O)NC[C@H]1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1 11662831 PKZSHTCMZQMUIV-OAQYLSRUSA-N 450.649 2.995 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)c(F)c1 11788166 ZZKAFOWSRJNDJC-XMMPIXPASA-N 453.518 2.757 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)NCc2cn3cccc(C)c3n2)(c2ccccc2C)C1=O 11838984 NRZKKOXLJYMJAX-AREMUKBSSA-N 462.550 2.691 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cccc(Cl)c1)CC2 11968262 YWQWMEMISVSXFC-UHFFFAOYSA-N 467.909 2.961 0 50 JFAA O=C(NCCO)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1 12155600 LCZPCVYPGIZNMQ-MRXNPFEDSA-N 475.467 2.827 0 50 JFAA COC(=O)CCC(=O)N1CC(=O)N(C(C)C)C[C@@H](OCc2ccc(OC(F)(F)F)cc2)C1 14532009 ZREUSGABBYBARM-KRWDZBQOSA-N 460.449 2.503 0 50 JFAA Cc1ccc(-c2cc(C(=O)N(C)Cc3nonc3C)cc(S(=O)(=O)N3CCOCC3)c2)s1 14541015 FUXUWPVAXFPOGU-UHFFFAOYSA-N 476.580 2.708 0 50 JFAA O=C(Cc1c(F)cccc1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 15001357 HDLCXHFXZOUMOB-DWXRJYCRSA-N 498.530 2.767 0 50 JFAA CCN(CC)C(=O)c1cn(C[C@@H]2CCCN(C(=O)CCc3ccc(OC)c(OC)c3)C2)nn1 15067410 IKGDBABNLHZTLP-LJQANCHMSA-N 457.575 2.649 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1OC 15659598 BZHDALDWPLCLMO-FGGAIWKESA-N 464.543 2.816 0 50 JFAA Cc1cc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)n(C)n1 20388855 VURFNNCYDXMGLR-SFHVURJKSA-N 451.527 2.893 0 50 JFAA Cc1c(C(=O)N2CCCC[C@H]2CCO)sc2ncnc(N3CCC(N4CCOCC4)CC3)c12 20455208 YFATZCIIBBQZAW-IBGZPJMESA-N 473.643 2.678 0 50 JFAA CCc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccccc2)c2ccccc2)cc1S(N)(=O)=O 1875299972 FDCUBCGMTVLDSR-OAQYLSRUSA-N 473.576 2.555 0 50 JFAA CNS(=O)(=O)c1cc(C(=O)N[C@H](c2ccccc2)c2cccc(S(C)(=O)=O)c2)ccc1F 1875330994 KUHINMZPWHESHX-OAQYLSRUSA-N 476.551 2.657 0 50 JFAA COc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1 1122970 OBOFCOZYBFHAPR-IZQLPPHKSA-N 465.531 2.901 0 50 JFAA COC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)sc2c1CCCC2 1134508 PKPILMXSXFXSGG-UHFFFAOYSA-N 452.554 2.827 0 50 JFAA COc1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 1146397 WNJQEENSOJLSJI-UHFFFAOYSA-N 460.293 2.705 0 50 JFAA O=C(Cc1cccc(F)c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11785662 PCEXDFRAWRAJAW-QFQXNSOFSA-N 480.540 2.628 0 50 JFAA Cc1c(C(=O)N2CCCN(C=O)CC2)sc2ncnc(NC[C@@H]3COc4ccccc4O3)c12 12080167 MYUVIDXLTCETRG-MRXNPFEDSA-N 467.551 2.556 0 50 JFAA Cc1ccn2cc(CNC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC(C)C)c3=O)nc2c1 12242608 UVCMSDUJVTWENZ-UHFFFAOYSA-N 457.534 2.921 0 50 JFAA C[C@@H](NC(=O)c1nn(CCO)c2c1CN(Cc1ccc3c(c1)OCCO3)CC2)c1ccccc1 14740974 NXJDUKSVJBLYNQ-GOSISDBHSA-N 462.550 2.696 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(Cc1ccccc1Cl)CC2 19740627 UBEKJJOLZFMBBE-UHFFFAOYSA-N 471.945 2.532 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(C3CCCC3)CC2)(c2ccccc2Cl)C1=O 19744623 WQQAIAAMQTXXEI-RUZDIDTESA-N 476.017 2.850 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 19758389 ZDSYCQWYHSIULC-UHFFFAOYSA-N 463.559 2.751 0 50 JFAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2cc(OC)ccc2F)CC3)c1 20449712 XIQGDFOJDAXNQC-INIZCTEOSA-N 453.518 2.984 0 50 JFAA C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 138007124 ZYCAGKYWXRKLSN-KLKWOBOISA-N 472.578 2.903 0 50 JFAA biogenic,in-vitro O=C(O)c1cc(NS(=O)(=O)C[C@H](O)c2ccc(O)cc2Cl)ccc1Br 1875303452 YJYYSQRBJJOSNR-AWEZNQCLSA-N 450.694 2.982 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c(C[C@H]3CCCO3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387140 QMKUJBYOIQAFCA-JOCHJYFZSA-N 495.605 2.676 0 50 JFAA COc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)c(OC)c1 2814919 XMZYCYIRFQKAOQ-UHFFFAOYSA-N 452.598 2.828 0 50 JFAA CCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(SC)cc1 9487641 CTAUUAGBBDVGNF-UHFFFAOYSA-N 491.635 2.726 0 50 JFAA CC(=O)NC[C@@H]1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1 11662830 PKZSHTCMZQMUIV-NRFANRHFSA-N 450.649 2.995 0 50 JFAA CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCc3ccccc3C2)(c2ccccc2Cl)C1=O 12037292 KJHBQMAUVMRGGC-VWLOTQADSA-N 453.970 2.873 0 50 JFAA COCC(=O)N(Cc1ccc(OCCc2scnc2C)c(OC)c1)[C@H]1CCCCNC1=O 12100302 YCPHPOUOLUEHKB-SFHVURJKSA-N 461.584 2.725 0 50 JFAA CC(C)OCCCNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12208398 UFYRJEFTLDONLD-NRFANRHFSA-N 487.572 2.684 0 50 JFAA COc1cccc(CN2CCN(C(=O)Cn3cc(NC(=O)CCC(=O)c4ccccc4)cn3)CC2)c1 19835584 NMIQTHVEGOEWOP-UHFFFAOYSA-N 489.576 2.838 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(Cc2cccc4c2OCO4)CC3)c1 19839609 HNLVHSNIYZAZOO-UHFFFAOYSA-N 491.544 2.583 0 50 JFAA Cc1cccc(C)c1-n1nnnc1C1(N2CCN(CC(=O)N3CCCC3)CC2)CCCCC1 109056957 ACKYWCVURJLHRF-UHFFFAOYSA-N 451.619 2.679 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NC[C@@H]2OCCc3ccccc32)c1=O 299800977 WTBWCWHSOVMUIC-DEOSSOPVSA-N 459.546 2.885 0 50 JFAA NC(=O)N1CCC[C@H]1C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952868100 YQAYZJXMMDBRCO-QHCPKHFHSA-N 476.577 2.846 0 50 JFAA CCCCN(C(=O)COC(=O)c1ccc(CN(CC)CC)cc1)c1c(O)nc(=O)n(CCC)c1N 1875341111 GQAMDJZUGUUWPO-UHFFFAOYSA-N 487.601 2.773 0 50 JFAA Cc1c(CNC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)sc2ccccc12 2325897677 DKYZPSQZGXQFEN-QGZVFWFLSA-N 461.499 2.541 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCCN(c2ncccn2)CC1 12329733 RBAZURFBXURWRV-AREMUKBSSA-N 489.601 2.864 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)CC[C@@H]2CCCCO2)(c2ccccc2OC)C1=O 12331606 XEKKKLPHKZFKBW-UQBPGWFLSA-N 460.571 2.536 0 50 JFAA Cc1c(C(=O)NCCc2cccs2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 12455064 RTQLRJFSXBJCCQ-CYBMUJFWSA-N 450.611 2.880 0 50 JFAA O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1 13009240 GJCACSLXICRJSG-UHFFFAOYSA-N 462.535 2.966 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)c1csc(C(C)=O)c1)CC2 14882257 SUHYPSWWKKHHHJ-UHFFFAOYSA-N 459.568 2.595 0 50 JFAA O=C(/C=C/c1ccccc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 15006302 QTNIEESGAXGHPE-ZTKSLLRMSA-N 474.561 2.960 0 50 JFAA CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@H](C)O)N[C@@]23C(=O)Nc2c3ccc(C)c2C)cc1 253382835 JKOSDNYQCOIACX-NFPANJHRSA-N 451.523 2.625 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O 409415215 XBSJXELSMOOXFG-MORSLUCNSA-N 452.477 2.642 0 50 JFAA COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@H](n3cnc4ccccc43)C2)c1 1875255257 VAECWFKHSZJTFM-KRWDZBQOSA-N 457.508 2.635 0 50 JFAA O=C(NC[C@H]1[C@H](C2CC2)CCN1C(=O)c1cccc2cc(O)ccc12)c1cnc2[nH]nnc2c1 1875361669 YFODTGKCOQIBTO-UGKGYDQZSA-N 456.506 2.882 0 50 JFAA CCc1cc(C(=O)NC2(CO)CN(C(=O)[C@H](C)OCCC(C)C)C2)ccc1Br 2325827951 VCJYWQPTLQFXKF-HNNXBMFYSA-N 455.393 2.766 0 50 JFAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccccc1 1229022 UEXDXWWYRUABLP-UHFFFAOYSA-N 476.576 2.637 0 50 JFAA CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc(I)cc2)c1C 1426765 VWCZMIMYNBULGU-UHFFFAOYSA-N 457.268 2.685 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2ccc(C)cc2)sc2c1CCN(C(=O)CCSC)C2 12326623 GUBHYVGTPOFDBP-UHFFFAOYSA-N 482.649 2.959 0 50 JFAA CN1CCC(N(C)C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1 12386563 MHDUBFOVTVZJOY-DEOSSOPVSA-N 450.583 2.722 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cccc3ccccc13)CC2 14537647 DEVSNZAMYXKTSX-UHFFFAOYSA-N 460.534 2.938 0 50 JFAA Cc1ccc(-n2cc(CN3CCN4C(=O)[C@H](Cc5ccc(Cl)cc5)NC(=O)[C@H]4C3)cn2)cc1 14538897 UGTKCCXOYZLYSB-XZOQPEGZSA-N 463.969 2.588 0 50 JFAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(Cc2cc4ccccc4[nH]2)CC3)CCN1 14744559 WMGQMVZSRHRXQI-UHFFFAOYSA-N 468.561 2.543 0 50 JFAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NCCOC(C)C)c2=O)cc1 14999356 WLEWPBFDILCXLV-UHFFFAOYSA-N 476.577 2.879 0 50 JFAA CCOC(=O)c1cnn(-c2ccc(C)cc2C)c1CNCCc1ccc(S(N)(=O)=O)cc1 20119797 VJFPISGUXOPTSB-UHFFFAOYSA-N 456.568 2.646 0 50 JFAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)sc21 20607305 ZFPRXGXRJAVIBT-UHFFFAOYSA-N 474.486 2.927 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)CC[C@H]1NC(=O)N(CCc3ccccc3)C1=O)CC2 206246918 USJXPYRKBYRBOA-HXUWFJFHSA-N 451.523 2.532 0 50 JFAA COC(=O)C[C@@H](c1cccnc1S(=O)(=O)c1ccc(C)cc1)c1c(O)ncc(C(=O)OC)c1O 252507311 WGVWEIRCCZPOKL-INIZCTEOSA-N 486.502 2.511 0 50 JFAA COC(=O)c1cnc(O)c([C@@H](CC(N)=O)c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c1O 253623993 YJIFHTDKKQMPIK-IBGZPJMESA-N 478.501 2.843 0 50 JFAA biogenic CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1 261507253 GVWSHWNMVFZGCN-BQFZYXLFSA-N 492.484 2.713 0 50 JFAA CCCCn1c(=O)nc(O)c2c1nc(COC(=O)c1nnc(O)c3ccccc13)n2CCC 952963031 RDORZEOZGOWZPW-UHFFFAOYSA-N 452.471 2.515 0 50 JFAA O=C(O)c1ccc(-n2cc(Cn3cccc3C(=O)N3CCOC4(CCSCC4)C3)nn2)cc1 1875355737 OQKLCYCTHADXSL-UHFFFAOYSA-N 467.551 2.554 0 50 JFAA CN(C(=O)OC(C)(C)C)c1ccc(NC(=O)C(=O)Nc2cccc(-c3cn(C)nn3)c2)cn1 2325776620 CHPQWXYSZFSVDS-UHFFFAOYSA-N 451.487 2.826 0 50 JFAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(Cl)cc4)[C@@H]3SC2)s1 2805403 FHUYBQNSNOZWNF-LRDDRELGSA-N 482.996 2.644 0 50 JFAA COc1ccc([C@@]2(CC(=O)N3CCC[C@H](C(=O)c4cccnc4)C3)CC(=O)N(C3CC3)C2=O)cc1 12041622 RGJOBQJQHCYIOH-UZTOHYMASA-N 475.545 2.761 0 50 JFAA CCN(Cc1ccncc1)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O 12247146 SGCMVPZQVRQGLE-RUZDIDTESA-N 453.539 2.562 0 50 JFAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)c1cn3ccccc3n1)CC2 14538392 PKEOEURNVJATQW-UHFFFAOYSA-N 459.506 2.963 0 50 JFAA COc1cccc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCn3ccnc3)C2=O)c1 14984029 KHFZWVZAFGZTMP-AREMUKBSSA-N 460.534 2.637 0 50 JFAA Cc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 14993514 LKSMKRJDOSEQBS-DEOSSOPVSA-N 464.610 2.542 0 50 JFAA Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)cc2F)C1 49693970 JLHRFHSVPQZULY-PLWJUESGSA-N 454.499 2.833 0 50 JFAA COc1ccccc1N1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(c5ccccc5OC)C(=O)[C@H]43)[C@H]2C1=O 239403267 RRIOTUWEOZDUOK-HPKASCIDSA-N 484.508 2.677 0 50 JFAA O=C([C@H]1COCCO1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952866082 ZJKWOOPPUDJTBB-HSZRJFAPSA-N 450.535 2.718 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 714455 SLKAKHWYWAKSMO-VMOHIOPYSA-N 462.527 2.835 0 50 JFAA COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 857039 MYDWLTSPDJZJTO-UHFFFAOYSA-N 471.535 2.619 0 50 JFAA COCCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CC1 14984370 HNCWFJHZEIGJCU-UHFFFAOYSA-N 458.566 2.710 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1 16448200 ZTJYDBZTUCGOGT-UHFFFAOYSA-N 461.559 2.728 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3O2)C1 19739837 GDCWXJLZVKIVDW-RBBKRZOGSA-N 468.623 2.919 0 50 JFAA CCOc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 19810595 XGAZOAZDXPKXBR-UHFFFAOYSA-N 451.976 2.708 0 50 JFAA COC(=O)C[C@@H](c1c(O)cc(C)n(CC(=O)O)c1=O)c1cc2ccccc2n(CC(C)C)c1=O 217885057 OKAOYZHQBDGBOH-QGZVFWFLSA-N 468.506 2.613 0 50 JFAA biogenic CC(C)(C)c1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCCc2nc3ccccc3[nH]2)cc1 674407610 KEZYHIVLYAPJIV-NRFANRHFSA-N 484.622 2.752 0 50 JFAA COC(=O)C[C@@H](c1ccc(OCc2nccn2C)cc1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089393 ZLPJTLWIHCNXBA-NRFANRHFSA-N 491.548 2.836 0 50 JFAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1 1857710710 LMUNHMUTMHOZHT-KRWDZBQOSA-N 487.984 2.878 0 50 JFAA Cc1oc(C(=O)N2CCN(C(=O)c3cnn(C)c3Br)[C@@H](C)C2)cc1Br 2325828687 OEPOXMITHHRURI-VIFPVBQESA-N 474.153 2.833 0 50 JFAA COc1ccc(NC(=O)CSc2nnc(NC3=NS(=O)(=O)c4ccccc43)s2)cc1 9226910 VNSSJHSAXGTKCM-UHFFFAOYSA-N 461.550 2.839 0 50 JFAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12 9695503 SWVZLERCAADWCL-QFIPXVFZSA-N 483.274 2.920 0 50 JFAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)C1CCCC1)CC2 11881081 PTMHTLINYIXPDA-UHFFFAOYSA-N 456.514 2.970 0 50 JFAA Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)C(=O)c1ccccc1)C2 12151987 DIEMBCPYNAJFLZ-UHFFFAOYSA-N 455.561 2.698 0 50 JFAA CC(C)CC[C@]1(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)NC(=O)N(CCN(C)C)C1=O 12219262 GGUUAYPMFQJVOK-RUZDIDTESA-N 460.594 2.895 0 50 JFAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2 14535788 WQBIZDKLBZXVAL-GOSISDBHSA-N 477.590 2.816 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cc(C)nn3C)C2)c1 14749589 SFTMOXATASPIQQ-DEOSSOPVSA-N 476.577 2.850 0 50 JFAA CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N(C)CCCCN3CCOCC3)nc(C)c2c1 20905491 VGUIRRCXOXJPSA-HSZRJFAPSA-N 455.603 2.877 0 50 JFAA C[C@H](CCC(=O)NCC(=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]1[C@H](O)[C@@H]3O 306145261 ZQYUKJFJPJDMMR-LFKWYWTASA-N 465.631 2.565 0 50 JFAA Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br 616568786 DBSMLQTUDJVICQ-CJODITQLSA-N 483.370 2.822 0 50 JFAA O=C(Cn1nc2c(cc1=O)CCCC2)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942359 DPQYKKFUFSOZQZ-QFIPXVFZSA-N 456.546 2.678 0 50 JFAA COC(=O)[C@H](CC(C)C)Nc1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccccc1Cl 1857800605 JEIAUUAYVTWFLI-AWEZNQCLSA-N 454.936 2.785 0 50 JFAA CCCCc1ccc(N2C[C@@H](c3nc(-c4cc[nH]n4)nn3CCN3CCOCC3)CC2=O)cc1 1875348609 WRPCRABEJVYFHF-FQEVSTJZSA-N 463.586 2.864 0 50 JFAA CC(=O)NC1(C(=O)NC[C@H]2c3ccccc3CCN2C(=O)c2cnc(N)c(Cl)c2)CCCC1 2325842878 LVWSKTKUBHXMIP-FQEVSTJZSA-N 469.973 2.622 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1 1198445 PHMKTKOLKYTNRM-FBHQFGEZSA-N 464.543 2.903 0 50 JFAA CCc1ccc(OC[C@@H](O)Cn2c(SCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 8654152 CQILMLQGCGWSFQ-SFHVURJKSA-N 466.563 2.718 0 50 JFAA CCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)[C@@H]1Cc3ccccc3O1)C2 12040372 MTJGHZHFCCONRC-SFHVURJKSA-N 492.619 2.844 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2-c1ccccc1 20220704 YYLGBZXYYQTNCO-UHFFFAOYSA-N 488.475 2.989 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 241564207 OSGDALUSAQFRRM-IDNQLYMWSA-N 468.708 2.785 0 50 JFAA CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1nnc(O)c2ccccc12 745883425 BXGDNISOXPMMBM-UHFFFAOYSA-N 496.520 2.765 0 50 JFAA CCO[C@H](CCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cccc(O)c2)CC1)C(C)C 1710399612 CMXWYBHEZBIKAZ-JOCHJYFZSA-N 470.618 2.998 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)C2=O)cc1 1772492712 APDGGZSKDNZHTG-AHQZCGHBSA-N 478.593 2.932 0 50 JFAA O=C1CCCN(C(=O)c2csc3ccccc23)CCCNC(=O)c2ncccc2OCCN1 1857690420 BSRANFAPIZVYNM-UHFFFAOYSA-N 466.563 2.847 0 50 JFAA O=C(NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCCO1)[C@@H]1Cc2cccc(F)c2O1 1875329211 KNZYSFSSMJFDCJ-UPVQGACJSA-N 481.568 2.528 0 50 JFAA CC(C)[C@@H]1c2cc(F)ccc2CCN1C(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896134 RUJQPEUCMGJKAV-FYYLOGMGSA-N 463.509 2.982 0 50 JFAA COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(C(=O)Cc1ccccc1C)CC2 11791507 HKJPNSOTXSUMQN-UHFFFAOYSA-N 461.518 2.545 0 50 JFAA CCc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccs2)cc1 11983094 QCGXDEMOFTZHMQ-NQIIRXRSSA-N 453.568 2.821 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)CC[C@@H]2CCCCO2)(c2ccccc2OC)C1=O 12331604 XEKKKLPHKZFKBW-DFBJGRDBSA-N 460.571 2.536 0 50 JFAA CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)c2cccc(N3CCCC3=O)c2)CC1=O 14533965 CKXJKTJENPQMQW-HSZRJFAPSA-N 464.566 2.734 0 50 JFAA COc1cccc(CN2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)NC(C)C)c3=O)CC2)c1 14888784 YDNPEVMTLRHWKR-UHFFFAOYSA-N 468.598 2.609 0 50 JFAA COc1cc2c(cc1OC)[C@H](CC(=O)O)N(S(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1)CC2 748690623 ZBKDGTYBIQXGPD-INIZCTEOSA-N 499.925 2.583 0 50 JFAA CCn1c(=O)c2ccccc2n(CC(=O)OCC(=O)N(Cc2cccc(F)c2)C(C)(C)C)c1=O 919019770 CYACJLSICXJLEW-UHFFFAOYSA-N 469.513 2.693 0 50 JFAA COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C 1775953754 DMTSALXYYYZIBF-INIZCTEOSA-N 466.517 2.613 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 1155421 JAAOVCQNGQGXMX-JUTHHCEFSA-N 494.569 2.910 0 50 JFAA CC(C)OC(=O)CN1C(=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 238899709 HBLVDLZQMWYJPL-RKVJSDRQSA-N 490.628 2.923 0 50 JFAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)C1 299784335 LSAJKQCVKAAASP-RXFWQSSRSA-N 473.614 2.782 0 50 JFAA CN1CCC(C(=O)N2CCc3cc4ccc3[C@H]2c2cccc(c2)OCCCNC(=O)CO4)CC1 952856710 AJZMXKQMGPXYPH-AREMUKBSSA-N 463.578 2.780 0 50 JFAA CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1 1776111572 CHTGVFNTGKUETK-LJQANCHMSA-N 483.590 2.764 0 50 JFAA COCCc1noc([C@@H](CCSC)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1 1776111604 GRSZDHHLPXGILT-OAHLLOKOSA-N 497.639 2.991 0 50 JFAA C[C@H](NC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1)c1ccc(-n2cc(C(N)=O)nn2)cc1 1875254447 DZRUVOKVSVUQPQ-HTAPYJJXSA-N 476.537 2.735 0 50 JFAA CS(=O)(=O)NC[C@H]1CCCCN1C(=O)N[C@@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O 2325828842 SJFXSQKXHJDIHA-RHSMWYFYSA-N 477.414 2.602 0 50 JFAA O=C1NCCCN(Cc2ccccn2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 2356137488 MTGGKFMJFFZWJS-VBANMALSSA-N 459.594 2.520 0 50 JFAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCSC)NC(=O)OCc1ccccc1 9033655 NYDSWXAFGJGWAV-WOJBJXKFSA-N 460.552 2.641 0 50 JFAA biogenic CC(C)CC(=O)C(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 12099645 RJYYKZPYVWFSDN-VWLOTQADSA-N 457.546 2.923 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1 12410976 MFMSINOJTQGFLI-FQEVSTJZSA-N 465.506 2.800 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2 14981781 DKSPIMZEAYQEKN-XVNBXDOJSA-N 466.538 2.545 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1ccc(F)cc1F)CC3 15001734 COIZYSIZNHSIHC-KRWDZBQOSA-N 460.550 2.716 0 50 JFAA CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN1CCN(Cc2ccccn2)CC1 19217807 YFIYUZHFGHFBQD-UHFFFAOYSA-N 463.538 2.533 0 50 JFAA O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccc(I)cc1 239339024 LPFXUOHNIOBGIC-WKLICJCCSA-N 462.287 2.673 0 50 JFAA CCC[C@H](C)N1CCN(C(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 245246401 KNZLJLNOCQFVSX-FFZOFVMBSA-N 464.657 2.622 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(Cc2ccc(C)o2)CC3)c1 299771130 STHFHPCCDXFHDY-UHFFFAOYSA-N 451.523 2.755 0 50 JFAA CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(CN=c2[nH]c3cc(Br)cnc3[nH]2)nn1 1875352974 IDEGAWKPIPNEAU-AWEZNQCLSA-N 477.367 2.745 0 50 JFAA CC(C)(C)n1cc(CNC(=O)[C@H]2CC[C@@H](n3cc(-c4cccc(CC(=O)O)c4)nn3)CC2)nn1 1875355262 FNCGZMRVSYMSLZ-MSEWRSJXSA-N 465.558 2.966 0 50 JFAA COc1ccc(-c2cc(NC(=O)[C@](C)(NC(C)=O)c3ccc(S(C)(=O)=O)cc3)ncn2)cc1 1875356924 SCCOEWFGIMRCNN-HSZRJFAPSA-N 468.535 2.546 0 50 JFAA CN(C(=O)[C@H]1COCCN1CC(F)(F)F)C1CC(NC(=O)C2(c3cccc(Cl)c3)CC2)C1 2325830023 YFOWPZZSYPTUHF-DAWZGUTISA-N 473.923 2.740 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 624079 RDPWUBIQDAPFQB-ZRELAVNMSA-N 482.533 2.955 0 50 JFAA Cc1ccc(Cl)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 889645 RBWXQCSFPSKSEF-UHFFFAOYSA-N 462.959 2.851 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)cc1 9304628 HSKYSCKBVBQMFX-OAHLLOKOSA-N 497.577 2.761 0 50 JFAA COc1cc(OC)c(NC(=O)Cn2c(=O)c3cccnc3n(-c3ccccc3)c2=O)cc1Cl 12418132 CSKJXFCVKIYDQN-UHFFFAOYSA-N 466.881 2.857 0 50 JFAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2scnc2-c2ccccc2)c1 12591313 CMLSKCSWKORNDV-HXUWFJFHSA-N 450.564 2.826 0 50 JFAA O=C(Nc1ccccc1C(F)(F)F)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14747114 MDHDWNFWJRQVMT-SNRMKQJTSA-N 476.455 2.512 0 50 JFAA COc1ccc([C@@]2(CC(=O)N3CCN(Cc4ccccc4C)CC3)CC(=O)N(C3CC3)C2=O)cc1 20452210 NIWFOKJCASQTEY-MUUNZHRXSA-N 475.589 2.897 0 50 JFAA CN1CCCC[C@H]1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 104309671 VCKBTWLHZJUHDL-WNCULLNHSA-N 493.583 2.891 0 50 JFAA O=C(CSc1ccncc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 263616058 GTIDQYCSWIRPQM-FQEVSTJZSA-N 498.996 2.675 0 50 JFAA COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCC(O)CC2)cc1OC(C)C 1466690517 VWYXMRIQDSXLJK-UHFFFAOYSA-N 454.570 2.942 0 50 JFAA CC(=O)N1CCN(c2cccc(NS(=O)(=O)c3ccc(CCNC(=O)C(C)(C)C)s3)c2)CC1 1875343516 LWCUDNRALGCKCN-UHFFFAOYSA-N 492.667 2.922 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@H]4c4cccnc4)ccc3C2=O)C(=O)N1 2325896460 ZAJSAPKQAFKPHB-UKILVPOCSA-N 480.524 2.631 0 50 JFAA Cc1nn(CC(=O)n2nc(C)c(I)c2C)c(C)c1I 12372172 DPBOFJIBZFPKRU-UHFFFAOYSA-N 484.079 2.863 0 50 JFAA O=C(COc1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NC[C@@H]1COc3ccccc3O1)C2 14975884 DYXCNLABCCXZKY-NVXWUHKLSA-N 493.541 2.862 0 50 JFAA COc1ccccc1N1CCN([C@@H]2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)CC1 14981538 YTZRTLGAARXGJO-OAQYLSRUSA-N 471.623 2.672 0 50 JFAA C[C@H](NC(=O)C(=O)NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)c1ccccc1 19790906 RSBCOLAFDUHGAU-INIZCTEOSA-N 477.392 2.745 0 50 JFAA COc1cc(CN(Cc2ccncc2)C(=O)C(C)C)cc(OC)c1OCCN1CCOCC1 20598498 CXTKAAJBVRTAIK-UHFFFAOYSA-N 457.571 2.995 0 50 JFAA COc1ccc(CN2CCc3c(C(=O)NCc4cccc(OC)c4)c(OC)cc(=O)n3CC2)cc1 20777860 OYXMFDNUFUOGHW-UHFFFAOYSA-N 477.561 2.862 0 50 JFAA C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857777516 RFDAIACWWDREDC-CKAYYKQTSA-N 465.631 2.565 0 50 JFAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@@H]1CC(=O)N(Cc2ccco2)C1 1875288257 UMNOXADKHDKAHY-IAGOWNOFSA-N 471.521 2.736 0 50 JFAA O=C(Cn1cccn1)Nc1cccc(CNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1 2325708724 HEVLTNWPZCIIAD-UHFFFAOYSA-N 496.531 2.701 0 50 JFAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1 684016 QAEDOTBPJSEDEG-QFIPXVFZSA-N 469.563 2.746 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2ccc(F)cc2)sc2c1CCN(C(=O)C(C)C)C2 11789200 WCAALNFHAHZJMO-UHFFFAOYSA-N 454.545 2.693 0 50 JFAA O=C(c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl)N1CCN(c2ccccc2F)CC1 11859433 MMGBFVHFMKHBMR-UHFFFAOYSA-N 451.907 2.508 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C2CCN(C(=O)CN3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 12218572 VKLYJLZPMSJQKT-TZIWHRDSSA-N 473.614 2.544 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(C)c(C)c1)c(=O)n2Cc1ccco1 12462248 NTLFCQQXONRHAU-UHFFFAOYSA-N 476.489 2.550 0 50 JFAA O=C(N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 19894127 GRQLQEZXGJAFTL-DNQXCXABSA-N 476.529 2.745 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)COc1ccccc1)C2 20205206 LPSIPKYYCWWVKH-UHFFFAOYSA-N 473.577 2.829 0 50 JFAA Cn1c(C(C)(C)NC(=O)OCc2ccccc2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 21299545 YSQDMQRPJOGQNV-UHFFFAOYSA-N 468.485 2.717 0 50 JFAA in-vitro C[C@]1(c2cccc(CNC(=O)NCc3cn(-c4ccccc4)nc3-c3ccncc3)c2)NC(=O)NC1=O 1322309034 YEZCNQQJJJVODM-HHHXNRCGSA-N 495.543 2.988 0 50 JFAA O=C1NCCCN(C(=O)c2ccccc2F)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875241157 PPVRNOQIZBVSSN-CLQOQPCJSA-N 476.552 2.514 0 50 JFAA COC(=O)CC1CC(NC(=O)CCN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)C1 1875383501 WVJJAJLDPALNFG-UHFFFAOYSA-N 468.959 2.972 0 50 JFAA Cc1ccc(Cn2c(SCC(=O)OCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 633077 LDIHDYXNVUWAJA-UHFFFAOYSA-N 450.520 2.616 0 50 JFAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1cccs1 9472289 DZVDJLDCMVITPB-WPNIOXTASA-N 458.536 2.625 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3ccccc3N(C)C)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14884844 HSRBKHGCKDLVEU-DFBJGRDBSA-N 456.587 2.875 0 50 JFAA COc1ccc(I)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 19800252 FZHZSEALMXTNGV-UHFFFAOYSA-N 472.348 2.806 0 50 JFAA COC(=O)[C@H]1Cc2ccc(S(=O)(=O)NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)cc2C1 2325819935 VGCOUIPUZVCFNU-ZYSHUDEJSA-N 478.364 2.946 0 50 JFAA Cc1ccc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)CN([C@@H]4CCC(=O)NC4=O)C5=O)C3)[nH]c2c1 2325896192 SPKFGWIQOBPIKH-HTAPYJJXSA-N 485.544 2.652 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1C)c(=O)n2-c1ccccc1 12447110 WUVBKTZSSWIKGY-UHFFFAOYSA-N 472.501 2.898 0 50 JFAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccc(Cl)cc4Cl)CN3C2=O)cc1 14535086 VFAKDMKCIZAOOC-JVPBZIDWSA-N 477.348 2.834 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 16711712 APTPQOIMXLHCON-VOSMRYOYSA-N 476.554 2.893 0 50 JFAA O=C1C[C@H](NCc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@@H](NCc3ccccc3)C2=O)cc1 100580969 UQGODVHVKHPRJX-PSWAGMNNSA-N 482.540 2.530 0 50 JFAA O=C(c1cccc(-n2cnnc2)n1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857704940 LWVQYAOBPJJTOB-OAQYLSRUSA-N 474.565 2.901 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)C3CCNCC3)C[C@@H]21 1875241935 HPQNSFKKKVOZPT-VQTJNVASSA-N 465.550 2.550 0 50 JFAA C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1 1875256810 BXRWJFDRNBGWKZ-QDPGVEIFSA-N 486.572 2.561 0 50 JFAA N=c1nc([C@H]2CCCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)C2)cc[nH]1 1875326123 BCYYHDIPLBYRET-AWEZNQCLSA-N 473.505 2.988 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 708753 JDLXRXFBAOPKRZ-JAORQVBISA-N 450.516 2.513 0 50 JFAA O=C(N/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1)c1ccc(Br)cc1 862639 GJDVCIMZYFYJSE-GZTJUZNOSA-N 459.296 2.808 0 50 JFAA CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@H]4C3=O)cc2)s1 1129494 GOYXOHNHXVFKCM-UONOGXRCSA-N 452.945 2.923 0 50 JFAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 1138754 JJZYAOKWEWZHLG-UHFFFAOYSA-N 468.373 2.992 0 50 JFAA COC(=O)c1ccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1 2935913 RIAWQFXAJLIOHO-UHFFFAOYSA-N 465.439 2.805 0 50 JFAA COc1ccc(C2(CNC(=O)CCc3cc(OC)c(OC)c(OC)c3)OCCO2)cc1OC 4571359 KTTGJKNQOSDQOP-UHFFFAOYSA-N 461.511 2.678 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)Cc3ccccc3)C2)(c2ccccc2F)C1=O 12134287 MIYOJVLGUYSIOF-LYZGTLIUSA-N 494.563 2.909 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)Cn3ccc(C)n3)C2)c1 14534519 LTHHGFSCFYDJIZ-RUZDIDTESA-N 476.577 2.699 0 50 JFAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1nccs1)CC2 14743316 YZCPJKGDKTWJDI-UHFFFAOYSA-N 458.584 2.987 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccs3)N(C/C=C/c3ccc(OC)cc3)C2)nn1 14956975 XEGWFTREXMEBFD-PMYAAIEVSA-N 481.578 2.780 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)CCOc2ccc(C)cc2)(c2ccccc2F)C1=O 15000936 CDEPJWJBPCZRIC-RUZDIDTESA-N 456.514 2.705 0 50 JFAA O=C1c2ccccc2C(=O)N1CCCCN1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 19314410 XTGNFFBHKJNVBJ-UHFFFAOYSA-N 488.588 2.757 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3cccc(Cl)c3)C2)nn1 20119121 YAYRZUNTXPDDIW-KNQAVFIVSA-N 483.956 2.859 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2Cc4ccccc4O2)CCO3)CC1 20601759 IWBMDSLSPFONBJ-XMMPIXPASA-N 465.550 2.685 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1nc(-c2ccc(OC)cc2)ccc1=O 409413156 DSGGJFISGCLVCG-XUZZJYLKSA-N 468.598 2.658 0 50 JFAA biogenic C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc3nc(N4CCOCC4)[nH]c3c2)C1=O 917209644 UUZKFTJYMBHEGO-MHZLTWQESA-N 498.543 2.958 0 50 JFAA COC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(=O)cc(N)n2CCc2ccccc2)cc1 8590902 VWFMKJNHTSVPDB-OAHLLOKOSA-N 452.536 2.974 0 50 JFAA CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c5c3CC(=O)N5C[C@H](C)S4)CC2)cc1 9118725 FKBMRFYPNSMOJE-HNNXBMFYSA-N 471.604 2.783 0 50 JFAA CCOC(=O)CN(C)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14993844 MPRGGURXLXMQNO-LJQANCHMSA-N 475.586 2.505 0 50 JFAA CCN1CCN(C(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CC1 14995259 HUJHKIKDXVHOAK-UHFFFAOYSA-N 479.625 2.912 0 50 JFAA Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O 1109648 GCABVBUOAZXUSJ-UHFFFAOYSA-N 468.355 2.899 0 50 JFAA biogenic Cc1ccccc1C[C@]1(C2CCN(C(=O)C3(C)CC3)CC2)NC(=O)N(CCCN(C)C)C1=O 11783474 BYPBAAWCPQXACN-AREMUKBSSA-N 454.615 2.819 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)CCc1cccs1)CC2 11912354 DULKJZVCZYCCPD-UHFFFAOYSA-N 467.547 2.688 0 50 JFAA CC[C@@H](O)C1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 12248122 YVVIMKKZPUWEJI-UFHPHHKVSA-N 493.604 2.947 0 50 JFAA CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(OC)cc2)ccc1O 13116487 KGUWKAPJHDUIMD-ABSDTBQOSA-N 454.401 2.903 0 50 JFAA CCc1ccc(CNc2cc(C(=O)NCCn3ccnc3)cc(S(=O)(=O)N3CCCC3)c2)o1 14533232 NVHSBQIZXONZRW-UHFFFAOYSA-N 471.583 2.865 0 50 JFAA O=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(Cc2nc4ccccc4[nH]2)CC3)CCN1 14748971 YXPARNJBHILJLS-UHFFFAOYSA-N 497.603 2.523 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)Cc2c(F)ccc(F)c2F)CCO3)CC1 20999163 NJFNHGKIKDHLSD-UHFFFAOYSA-N 461.484 2.732 0 50 JFAA C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCCC[C@H]1C 245228264 MFNGCEZEFBZCAE-GQIGUUNPSA-N 454.564 2.853 0 50 JFAA COC(=O)[C@@H]1C[C@H](O)CN1C(=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 257372880 RKYPLHATGRPXGA-RSEDAAHYSA-N 488.625 2.818 0 50 JFAA CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(=O)OC)c(OC)c1 1772492610 QQGXMKMFMQBYCS-SIKLNZKXSA-N 454.431 2.809 0 50 JFAA Cc1cc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)n(C)n1 1857704077 CQRPMDLKRNYMTC-FQEVSTJZSA-N 460.600 2.516 0 50 JFAA COc1cc(S(=O)(=O)N2CCCCNC(=O)C[C@H]3CCCCN3CCC2)c(OC)cc1Cl 2100533300 JOHQLQCKUGUVQR-QGZVFWFLSA-N 488.050 2.893 0 50 JFAA O=S(=O)(c1ccc2c(c1)CCC2)N1CCC(c2nc(-c3cc4c(nc3O)CCNC4)no2)CC1 2325850165 OARULQPPFKFTAU-UHFFFAOYSA-N 481.578 2.540 0 50 JFAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2)n1 904555 MRXDFTBPLWRAGP-QGZVFWFLSA-N 465.535 2.886 0 50 JFAA Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12 8993269 MRAWTKWBRDVXTA-UHFFFAOYSA-N 451.490 2.978 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N(C)CCCN(C)C)c1 11869960 DBJTZRSSHDZVII-UHFFFAOYSA-N 470.614 2.705 0 50 JFAA CCOC(=O)N1CCC(N[C@H]2CCc3c(c(C(=O)N(C)C)nn3Cc3ccccc3)C2)CC1 14531949 WNBLEBOQLBBDHZ-FQEVSTJZSA-N 453.587 2.701 0 50 JFAA O=C(NCCn1ccnc1)c1cc(NCc2ccccc2F)cc(S(=O)(=O)N2CCCC2)c1 14750462 HLSBBHSMRYSIOK-UHFFFAOYSA-N 471.558 2.849 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N[C@H]1CCN(Cc3ccccc3)C1)C2)c1cccnc1 14958938 CWJNVSPWGNCOJX-OALUTQOASA-N 475.574 2.926 0 50 JFAA COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCCN3CCOCC3)c2N1 19894428 IPWIZRMRZOTCKV-AEFFLSMTSA-N 453.465 2.614 0 50 JFAA CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3cnn(C)c3)CC2)c(Cl)cc1Cl 20028651 NISCTBPGQRJECC-UHFFFAOYSA-N 488.441 2.715 0 50 JFAA CCOC(=O)Nc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 915688616 UANKSZNJGIXDGP-UHFFFAOYSA-N 450.492 2.933 0 50 JFAA CC(=O)N1CCN([C@H]2CN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C[C@@H]2C)CC1 1875310989 ILXKJZLNIZTVEW-CPJSRVTESA-N 477.609 2.675 0 50 JFAA Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1875387390 FZBCTLJCZLCSSO-UHFFFAOYSA-N 481.578 2.554 0 50 JFAA CCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O 8596841 CKNUWMUNROQUSB-UHFFFAOYSA-N 490.670 2.953 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)(c2ccccc2)C1=O 11909993 JJYPYQIOBVBHEH-NDEPHWFRSA-N 491.588 2.661 0 50 JFAA COc1cc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)ccc1F 12245223 DJPIBLROMYUVHC-QGZVFWFLSA-N 453.518 2.740 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 14883363 GQYUQARGFODVQY-WNCULLNHSA-N 476.577 2.797 0 50 JFAA CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)CCc1ccc3c(c1)OCO3)CC2 15000090 ALFMYYJHXSOUQM-DEOSSOPVSA-N 490.564 2.546 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1 19771135 UGKAQTMBZGXGIV-GNNUASRNSA-N 480.517 2.828 0 50 JFAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20166146 JRFUMPOHHFLSJY-UHFFFAOYSA-N 476.552 2.548 0 50 JFAA COC(=O)CN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100605183 VLNJGWZYYVTDBC-KRWDZBQOSA-N 461.927 2.853 0 50 JFAA CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)nc1C 170625590 RHUNUBWEYGWNNQ-ZDUSSCGKSA-N 450.904 2.731 0 50 JFAA CNC(=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 245329225 YHJGUGBSHQYESE-NVTAWBTOSA-N 483.638 2.969 0 50 JFAA CCOC(=O)c1sc(NC(=O)COC(=O)c2nnc(O)c3ccccc23)c(C(=O)OCC)c1C 952961935 UOEIOCBWKHQYNC-UHFFFAOYSA-N 487.490 2.854 0 50 JFAA CN(Cc1ccccc1OCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncs1 1875327575 ZYCQKTYNNSQZLO-UHFFFAOYSA-N 450.480 2.668 0 50 JFAA O=C(O)[C@H]1C[C@](O)(C2CCN(c3ncnc4sc(I)cc34)CC2)C1 2325824457 BKKJRAVOFBRRDO-IKCYDLRASA-N 459.309 2.738 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC[C@@]4(CC3)CC4(F)F)c(Br)cc21 2325825092 DCVVQQHUWQKUFS-MRXNPFEDSA-N 464.332 2.840 0 50 JFAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(c(C)o1)C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@@H]2C 2332925106 UXWCGHYMSICZAT-IWSPIJDZSA-N 458.500 2.522 0 50 JFAA COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1Cl 916605 HAZBGDBZJXANOG-UHFFFAOYSA-N 455.939 2.603 0 50 JFAA COc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1 1122975 OBOFCOZYBFHAPR-VJOZSWGJSA-N 465.531 2.901 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccc(C)cc3)C2)nn1 12133489 PDZCWHHQMQHCJD-OFNKIYASSA-N 463.538 2.514 0 50 JFAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC(C(=O)N5CCSCC5)CC4)c3C2=O)n1 12152082 PZUQMLXWTKNSJI-UHFFFAOYSA-N 481.622 2.588 0 50 JFAA CC(C)N1CCN(C(=O)c2cc(NS(C)(=O)=O)cc3ncn(CCc4ccccc4)c23)CC1 12158856 KWCGUPZMQTWARQ-UHFFFAOYSA-N 469.611 2.817 0 50 JFAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=NNC(=O)CC2)CC1 12283159 RKBPIKOYHNMIIY-JOCHJYFZSA-N 450.539 2.776 0 50 JFAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)c1ccc3c(c1)OCO3)C2 14747692 LEYBEMMYESDJPU-UHFFFAOYSA-N 462.506 2.769 0 50 JFAA C[C@H]1CN(CCC(=O)NC[C@@H](c2ccncc2)N2CCOCC2)Cc2cc(Cl)ccc2O1 39489976 UDIVZPWVFWBGOB-AVRDEDQJSA-N 458.990 2.898 0 50 JFAA Cc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C54)[C@@H]3C2=O)c1 170612648 HLKYYESPTLHTQY-SAEIASLMSA-N 467.572 2.882 0 50 JFAA O=C(OCc1ccc(COC(=O)[C@H]2CCCN2c2ncccn2)cc1)[C@H]1CCCN1c1ncccn1 239672525 BTPLHSWPMHXVGB-FGZHOGPDSA-N 488.548 2.691 0 50 JFAA CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n12 1775964692 LZNSQADIXDQQRT-MHPUOOTDSA-N 456.527 2.665 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@H]3CCc4n[nH]cc4C3)cc(c1)-n1ccnc1-2 1857727393 QMCOFAYVUILUAC-FQEVSTJZSA-N 498.543 2.567 0 50 JFAA CC(=O)N1CCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)CC1 11880641 JZKQBDRIQCTPFH-MHZLTWQESA-N 459.546 2.594 0 50 JFAA COc1ccccc1OCC(=O)N1CCC([C@]2(C)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11982570 FXDYZUWXYXKGRZ-VWLOTQADSA-N 469.513 2.962 0 50 JFAA CC[C@@]1(C2CCN(Cc3cccnc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11995992 KHUGRVALUZZFCY-NLFFAJNJSA-N 450.539 2.834 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)CC[C@H](C)N2CCCC2)(c2ccccc2C)C1=O 12128160 RSBDKHYYAGBRGC-LVXARBLLSA-N 457.615 2.751 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)NCCc3n[nH]c(-c4ccccc4)n3)CCC(=O)N2)cc1OC 14956079 NMVDIUWYQIEEMN-AREMUKBSSA-N 477.565 2.819 0 50 JFAA COc1ccc(-n2nnnc2SCC(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc1 15276126 MFOMDGQAIVKJQL-TZIWHRDSSA-N 450.568 2.906 0 50 JFAA Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(Cc3ccccc3)c2=O)cc1 17945631 MSXAAYZTNPXKSR-UHFFFAOYSA-N 451.548 2.788 0 50 JFAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCC1(N3CCOCC3)CCCCC1)C2 23353924 TUAIUGQXFKUEDA-OAQYLSRUSA-N 457.663 2.918 0 50 JFAA CCN1c2nc3c(C)cccn3c(=O)c2C[C@]2(C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)[C@H]1C 245325958 IETAMUPQLJNVTM-SGANQWHYSA-N 493.951 2.692 0 50 JFAA O=C(CC[C@H]1N=C(O)N(Cc2cccc(Cl)c2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252536167 HSPSTJBJNZYXRG-ZIFCJYIRSA-N 468.941 2.553 0 50 JFAA N[C@@H](CC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1)Cc1cc(F)c(F)cc1F 1875279403 ANWAVAZRVBAXOZ-MRXNPFEDSA-N 455.440 2.860 0 50 JFAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc(C)c1C 729866 ODEBXVZXFSZUFA-UHFFFAOYSA-N 452.554 2.815 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC 22107927 YIXHXFRKGCISII-RQLGBQGVSA-N 494.569 2.824 0 50 JFAA COc1ccccc1N1C(=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(c3ccccc3OC)C(=O)[C@@H]21 239403265 RRIOTUWEOZDUOK-FMQZARBUSA-N 484.508 2.677 0 50 JFAA CC(=O)Nc1cccc(N2C(=O)[C@@H](CCC(=O)N3CCO[C@H](c4ccccc4)C3)N=C2O)c1 252479400 BEEYNZMRYXNWSU-RTWAWAEBSA-N 450.495 2.655 0 50 JFAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)Cc1cn(C)c3ccccc13)CCCC(=O)NCCO2 1857704362 OWHNZPTYGVNPJX-UHFFFAOYSA-N 476.577 2.577 0 50 JFAA CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)N[C@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O 2325828844 SJFXSQKXHJDIHA-YOEHRIQHSA-N 477.414 2.602 0 50 JFAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)O[C@H](C(=O)NCc1ccccc1)c1ccccc1 2325861086 FFJZXLQCCIGFLK-GMAHTHKFSA-N 457.486 2.728 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OC 1187035 UEFRGZIBIUFRSS-FNGUVFISSA-N 482.533 2.955 0 50 JFAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 2886490 AZWPGCKLVAISLG-SFHVURJKSA-N 479.624 2.881 0 50 JFAA Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1C 4197288 PQDQWIXVAKKLOL-CRAIPNDOSA-N 459.616 2.914 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6488942 SPLPGNKSPDLDRP-PRWBYUBPSA-N 468.531 2.717 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(Cc4ccc(OCCO)cc4)CC3)C2=O)cc1 12000551 GUAHJFNMCYVCMK-MHZLTWQESA-N 481.593 2.832 0 50 JFAA O=C1C[C@@H](c2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2)CN1 12376635 WNJMWCMNFFJWLS-LJQANCHMSA-N 474.542 2.849 0 50 JFAA O=C(O)CCC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 14632669 OVPIGBISTJOKKI-UHFFFAOYSA-N 470.522 2.539 0 50 JFAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N(C)C[C@@H]4COCCO4)c3C3CC3)nc1-2 14995111 FSYZAUHSJZLUFB-HXUWFJFHSA-N 475.549 2.801 0 50 JFAA COc1ccc(-c2cc(C(=O)NCC3(N4CCOCC4)CCCC3)cc(-n3cnnn3)c2)cc1 19836838 WLXCVIMTUGBDMT-UHFFFAOYSA-N 462.554 2.713 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1Cl 64814540 MOMGNLOOCKAHFE-UHFFFAOYSA-N 451.980 2.558 0 50 JFAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCN(C[C@H](O)c5ccccc5)CC4)c3)cc21 771823116 GHNOVZGOQUONSZ-QHCPKHFHSA-N 457.534 2.832 0 50 JFAA C[C@]1(c2cccc(CNC(=O)[C@@H]3CCCN3C(=O)c3ccc4ccccc4c3O)c2)NC(=O)NC1=O 1251471252 AMXOTLCALMOSNT-KDYSTLNUSA-N 486.528 2.521 0 50 JFAA CC(C)CCN1C(=O)CCCN(C(=O)c2ccncc2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857741083 BOZCOOGSIMUUCV-OAQYLSRUSA-N 494.640 2.603 0 50 JFAA Cc1nc(C2CC2)ncc1C(=O)N[C@H](C[C@@H]1CCCO1)c1cn(Cc2ccc(C(=O)O)o2)nn1 1875356699 VIRHWEUULXWXKP-MAUKXSAKSA-N 466.498 2.634 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1154462 YAFHFUSIUZRLTJ-UHFFFAOYSA-N 493.994 2.817 0 50 JFAA CCOC(=O)CNC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 2373280 IXGGXDHRRLBGLY-UHFFFAOYSA-N 476.356 2.863 0 50 JFAA CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1cccnc1 10231039 PSYWLWGDEKHCIF-UHFFFAOYSA-N 455.496 2.664 0 50 JFAA COc1ccc(CN2C[C@H](OCc3ccncc3)CN(C(=O)CCn3nc(C)cc3C)CC2=O)cc1 14534255 WVULBEBFNKOLIE-VWLOTQADSA-N 491.592 2.750 0 50 JFAA Cn1nc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccn3)C2)c2ccccc2c1=O 14539506 LCSHEIDIHIEPJG-OAQYLSRUSA-N 489.576 2.531 0 50 JFAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccnc5)CC4)c3CO2)cc1 169758893 JJAAFJOBCXQGKV-QHCPKHFHSA-N 475.549 2.727 0 50 JFAA Cn1cnc2cc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)ccc2c1=O 2325870644 IXGKEOTULFOMME-UHFFFAOYSA-N 485.703 2.997 0 50 JFAA O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 990276 IYIQROFYAQMCRX-UHFFFAOYSA-N 456.476 2.772 0 50 JFAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O 1149957 QLHDGWXROJBCBX-UHFFFAOYSA-N 453.948 2.892 0 50 JFAA CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccnc3)c2=O)=N1 8445236 QYIZPCSLPHDUSP-VZIOXZNFSA-N 493.585 2.991 0 50 JFAA O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 14543243 ITOJISUCNISSAB-UHFFFAOYSA-N 474.540 2.689 0 50 JFAA O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)C[C@H]12 14733661 IAZKURREMWOMQI-VQTJNVASSA-N 471.344 2.869 0 50 JFAA O=C(Cc1c(F)cccc1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 15001360 HDLCXHFXZOUMOB-WXTAPIANSA-N 498.530 2.767 0 50 JFAA Cc1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 95544237 BCSQWBDVLIHPCQ-QFIPXVFZSA-N 473.573 2.802 0 50 JFAA CC1(C)C(=O)[C@H]2C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@@H]12)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41 252504234 VIOKSDWKSSMHBF-OJRZSTJBSA-N 470.518 2.936 0 50 JFAA biogenic O=C1CC[C@@H](N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1 1857523963 PWBHUSLMHZLGRN-QGZVFWFLSA-N 461.852 2.509 0 50 JFAA CN1CCC(CNC(=O)N[C@@H]2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)CC1 1875389204 GKDYZBOWGONPSN-QGZVFWFLSA-N 463.508 2.777 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(c5ccc(F)cc5F)CCOCC4)ccc3C2=O)C(=O)N1 2325901456 HBWSZRJPKVMNRO-FQEVSTJZSA-N 498.486 2.553 0 50 JFAA Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 882508 JNMYJZXHSXDWMW-UHFFFAOYSA-N 479.624 2.883 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1OC 1187054 OTSUBYVHGMGAMY-JKALPCAWSA-N 468.531 2.717 0 50 JFAA CCC(CC)C(=O)N1CCc2c(C(=O)OC)c(OCCCc3ccncc3)cc(=O)n2CC1 11787262 PVQXEAVGFQCLJS-UHFFFAOYSA-N 455.555 2.862 0 50 JFAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)CCc1c(C)nn(C)c1C)CC2 12208022 UTLZKSWAGUFDGX-UHFFFAOYSA-N 498.605 2.643 0 50 JFAA CSc1ccc(CC(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccn3)C2)cc1 14536881 QDLDRIUWAYQSGP-UHFFFAOYSA-N 491.617 2.648 0 50 JFAA CC(C)CN1C[C@@H](C(=O)NCCCN2CCOCC2)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14540454 KMCYXMPPNDNKLX-BJKOFHAPSA-N 470.658 2.546 0 50 JFAA Cc1ccccc1N1CCN(CC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)CC1 20418736 NLABGKOEHXMHSU-UHFFFAOYSA-N 458.584 2.790 0 50 JFAA COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C 247880600 PUVVJEGYMVFOQC-XLAORIBOSA-N 461.356 2.896 0 50 JFAA COc1ccc(-c2nn3ccn(Cc4nc(Cc5cccc(C)c5)no4)c(=O)c3c2CO)cc1 263616986 LMZSPYGDVPGSBW-UHFFFAOYSA-N 457.490 2.994 0 50 JFAA Cc1noc(C)c1CC(=O)NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 263617691 PCJFZRWAWBBFSE-HSZRJFAPSA-N 468.533 2.617 0 50 JFAA COc1ccc([C@@]2(CC(=O)N(C)C[C@H]3CCN(CC(C)C)C3)CC(=O)N(C3CC3)C2=O)cc1 299771566 QYUPJIHYOKRQEZ-NIYFSFCBSA-N 455.599 2.681 0 50 JFAA COc1ccc(CNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@H]3C)cc1 888090755 RKQCBPCZISZIMS-MRXNPFEDSA-N 480.540 2.784 0 50 JFAA Cc1cc(C(=O)N2CCC(OCCN3CCCC3)CC2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 1875325234 JSZGITVMHRMCEG-UHFFFAOYSA-N 488.654 2.518 0 50 JFAA O=C(Nc1cccc(Cc2nn[nH]n2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 2325871303 HFHDOEITSNDXSO-HXUWFJFHSA-N 476.562 2.983 0 50 JFAA CC(C)[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2C1=O 921078 IMQLRZJKUIZJGQ-IBGZPJMESA-N 479.518 2.537 0 50 JFAA C[C@H](C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)N1C(=O)c2ccccc2C1=O 1100535 KVJSDZCNIKBYAP-KGLIPLIRSA-N 467.547 2.769 0 50 JFAA CS(=O)(=O)N1CCC[C@@H](c2nnc(S)n2-c2cnn(Cc3ccccc3Cl)c2)C1 2802614 BIHVFYQRNSBHPZ-CQSZACIVSA-N 452.993 2.593 0 50 JFAA COc1ccc(CCNC2=C(Cl)C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC 6143347 VHIMJDQNQLKXCV-UHFFFAOYSA-N 474.941 2.915 0 50 JFAA Cn1c(=O)c2c(nc3n2CC(c2ccc(Br)cc2)=NN3Cc2ccccc2)n(C)c1=O 8855021 SXBRBAUJTXIVLK-UHFFFAOYSA-N 479.338 2.621 0 50 JFAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3cn(C)nc3C)cc2c(OC)c1OC 11813155 NUJMSGGZDJSCDR-SFHVURJKSA-N 455.559 2.553 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3ccc(OC)c(C)c3)C2)nn1 12131910 GOLBQTYDBSSFKQ-GGAORHGYSA-N 495.555 2.695 0 50 JFAA Cn1cc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)cn1 14755489 BPQOFEUIPUQCPB-UHFFFAOYSA-N 458.566 2.857 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1cc(OC)ccc1F)CC2 14881110 DGZJRHYTLHMGIJ-UHFFFAOYSA-N 481.524 2.857 0 50 JFAA CCC[C@]1(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15002906 WJIBWAYFDZPGAL-YIXXDRMTSA-N 492.576 2.793 0 50 JFAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccc2[nH]cnc2c1 263619435 YQDBFRKOUJMUOJ-DEOSSOPVSA-N 457.538 2.820 0 50 JFAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H](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 1857526080 JASYOPOIUHUBJK-YVKBENNTSA-N 464.643 2.850 0 50 JFAA O=C1CN(C(=O)C[C@H]2CCc3ccccc32)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857696816 DQFLMVHZKSWGTG-GOSISDBHSA-N 469.969 2.917 0 50 JFAA C[C@@H](C(=O)NC[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)n1cnc2ccccc21 1875329397 UHFXOTJLLVGUEX-NZQKXSOJSA-N 475.593 2.606 0 50 JFAA COc1ccc([C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)c2c(O)nc3ccccn3c2=O)cc1 2049251984 QRAOINOPGQPQHI-IRLDBZIGSA-N 473.529 2.651 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@@H]4c4cccnc4)ccc3C2=O)C(=O)N1 2325896461 ZAJSAPKQAFKPHB-ZCYQVOJMSA-N 480.524 2.631 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1OC 647837 BCRMLZSXJBFFHD-UHFFFAOYSA-N 490.319 2.713 0 50 JFAA CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1 9668140 BDRRBFXHIOXPQY-UHFFFAOYSA-N 458.565 2.641 0 50 JFAA CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCC)cc1 12412399 LVAVLUYMVUOWTI-BGYRXZFFSA-N 470.526 2.753 0 50 JFAA CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)N[C@H]1c1cnn(CC)c1 13960556 CHRVZWDQQXWMNT-AWEZNQCLSA-N 456.450 2.675 0 50 JFAA Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1ccc(Oc3ncccn3)cc1)C2 14537049 QSTLMKWGGGZSPZ-UHFFFAOYSA-N 455.522 2.886 0 50 JFAA O=C([C@@H]1COCCO1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952866083 ZJKWOOPPUDJTBB-QHCPKHFHSA-N 450.535 2.718 0 50 JFAA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3c(C)nn(CC(=O)N4CCCC4)c3C)C2)cc1Cl 1059381 QFERJQHQUBJEAJ-HXUWFJFHSA-N 489.960 2.925 0 50 JFAA CNS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Br)cc3)sc2c1 1917478 SCZNHRJSWRFBIJ-UHFFFAOYSA-N 462.372 2.768 0 50 JFAA Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)CNC(=O)Cc2ccccc2)c2ccccc2)cc1 9329876 IWLLHXMQPNSSPM-MHZLTWQESA-N 458.514 2.937 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC(OCc3ccccc3)CC2)(c2cccc(OC)c2)C1=O 11909181 NGAUFPBLILQKLX-NDEPHWFRSA-N 494.588 2.936 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cc3ccccc3o1)CC2 14989411 FSAQLKVXIOJCMD-NRFANRHFSA-N 493.560 2.829 0 50 JFAA CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1 1066984 QEHJWKDNCOXHCA-UHFFFAOYSA-N 480.384 2.944 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 2875248 HZQMFVSGOSRVHU-HNNXBMFYSA-N 462.524 2.670 0 50 JFAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)COc2ccccc2OC)C3)n(C)n1 11841847 UYBKHVGFCPLIJC-UHFFFAOYSA-N 477.565 2.588 0 50 JFAA Cn1cc(CCC(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cn1 14978722 PXURPPZFMOOSFY-QHCPKHFHSA-N 451.615 2.716 0 50 JFAA COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1I 16249170 WCKQMEMAKIKWDH-UHFFFAOYSA-N 499.330 2.898 0 50 JFAA C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 20208097 RZEHDHNHFGJILG-AWEZNQCLSA-N 454.918 2.605 0 50 JFAA Cc1cc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)C3)ccc1F 20912270 OIFKQYQGXLLKAK-UXHICEINSA-N 478.561 2.869 0 50 JFAA Cc1ccc(OCc2c(C(=O)NCc3cccnc3)c(=O)cc(C)n2CCN2CCOCC2)cc1 23338176 HADKQJVWIJSGTF-UHFFFAOYSA-N 476.577 2.701 0 50 JFAA Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)CCN(C)[C@@H]1CCS(=O)(=O)C1 64093307 FWDMDCVRZPRHDS-HXUWFJFHSA-N 490.626 2.760 0 50 JFAA O=C(c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1)N1CCN(c2ccccn2)CC1 169760252 SVQXHQQZVTVMBC-UHFFFAOYSA-N 468.561 2.781 0 50 JFAA CSCC[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 245226119 IPHORCMKDDWGJP-XLTOEXJKSA-N 453.560 2.976 0 50 JFAA C[C@@H](OC(=O)c1cc(Cc2ccccc2)ccc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1 726009194 NVUODHFUDVIXDR-OAHLLOKOSA-N 454.504 2.814 0 50 JFAA CCCc1ncoc1C(=O)N[C@H](Cc1ccccc1)Cc1cn(Cc2nc(C(=O)O)co2)nn1 1875355389 ISRAKBDJHBYGDI-MRXNPFEDSA-N 464.482 2.537 0 50 JFAA Cc1nnccc1C(=O)N[C@@H](CNC(=O)c1cccn2nncc12)c1ccc2ccccc2c1 1875361062 PCVBUUTUFOVKGD-QFIPXVFZSA-N 451.490 2.882 0 50 JFAA CN(C)S(=O)(=O)c1ccc(Sc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1 1875391148 KJOJEFLUQHPRLB-UHFFFAOYSA-N 463.633 2.649 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 631667 CTWDBGCXAHMOCH-QCHPHUCNSA-N 494.569 2.824 0 50 JFAA O=C(O)Cn1c(=O)n(CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)c2ccccc21 2568208 BCNZZFWCWNNOMB-UHFFFAOYSA-N 485.496 2.787 0 50 JFAA in-vitro Cn1ncc(I)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1 2777614 AWGQTEFJLMBCTA-UHFFFAOYSA-N 467.233 2.938 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2cc(F)cc(F)c2)CC3)c1 11909741 HKDOJJBGJPKQMM-UHFFFAOYSA-N 497.498 2.772 0 50 JFAA O=c1[nH][nH]c(=O)c2cc(-[n+]3nc(/C=C/c4ccccc4)nn3-c3nc4ccccc4s3)ccc12 12501326 BEIGFKLRGRRJJA-JLHYYAGUSA-O 466.506 2.854 0 50 JFAA in-vivo O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21 14976697 IXKFWNVFUXXEFY-HXUWFJFHSA-N 451.237 2.761 0 50 JFAA in-vitro COCCCN1C(=O)C[C@](CC(=O)NCc2cc(OC)cc(OC)c2)(c2ccccc2C)C1=O 299772251 UGKABINCIUMVLT-AREMUKBSSA-N 468.550 2.752 0 50 JFAA C[C@H](C(=O)N[C@H]1CCC(C)(C)C[C@H]1CNc1ncnc2c1ncn2C1CC1)N1CCOCC1 1875335156 UNXNLIFTYCIVQO-AOIWGVFYSA-N 455.607 2.605 0 50 JFAA COCCn1c([C@@H](O)c2ccc(Cl)c(F)c2)nnc1N1CCN(c2ncc(C)s2)CC1 1875354587 JWNFSDYJYCJIDQ-KRWDZBQOSA-N 466.970 2.890 0 50 JFAA CNC(=O)[C@@H](CNC(=O)c1cc(N=S(C)(C)=O)ccn1)Cc1ccc(C(F)(F)F)cc1 2325877333 OWPDZKHBMDGHTL-CQSZACIVSA-N 456.490 2.794 0 50 JFAA NC(=O)C1CCN(C(=O)c2ccccc2NC(=O)c2cccc(I)c2)CC1 1148048 XVHIRAZRNRNUJS-UHFFFAOYSA-N 477.302 2.881 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1cccc(OC)c1OC 1186857 FNNVZBFQFOLYGZ-WLJFKGHSSA-N 495.601 2.771 0 50 JFAA CCOc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1 8605752 IGBUQEXPWRAZDL-UHFFFAOYSA-N 464.570 2.763 0 50 JFAA COc1cccc(CC(=O)N2CCc3c(C(=O)N(C)[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c1 12185448 NENXYNBIBONWES-GOSISDBHSA-N 493.560 2.919 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cn(C)c3ccccc13)CC2 14530691 QMQHISSCQJENGN-OAQYLSRUSA-N 478.641 2.794 0 50 JFAA O=C([C@@H]1COc2ccccc2O1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 14536274 ZNHSIPLMPTWYSO-URXFXBBRSA-N 465.550 2.810 0 50 JFAA COc1cccc(CN2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)c1 14543392 YEGBIAWMZXITQV-UHFFFAOYSA-N 487.604 2.655 0 50 JFAA COc1cc(C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC(C)C)nn2)cc(OC)c1OC 14965548 XDQGWTWLJRCTAR-QGZVFWFLSA-N 459.547 2.527 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OC 15659675 NIYVMROROSQKHJ-VOSMRYOYSA-N 494.569 2.824 0 50 JFAA CN1CCCCC[C@H]1C(=O)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 20601358 BSNJJAWMKPDKEV-SANMLTNESA-N 477.653 2.995 0 50 JFAA CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 53119602 RXZMYLDMFYNEIM-UHFFFAOYSA-N 460.586 2.566 0 50 JFAA in-man COc1cc(OC)c(NC(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)cc1Cl 65364172 SYZGFQGORNHYDV-UHFFFAOYSA-N 457.922 2.995 0 50 JFAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C)[C@H](C)O 239174102 PGVJHCSNAXLBAW-VBYFOYMESA-N 789.927 2.725 0 50 JFAA CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2c[nH]c3ncc(Br)cc23)c1 1468843919 FPOUFFSJJZUZPO-UHFFFAOYSA-N 451.346 2.942 0 50 JFAA O=C(CN1CCC[C@H](CNC(=O)c2ccccc2)C1)Nc1cc(Cl)ccc1-c1nn[nH]n1 1875341529 WPCRPRJOSHINTA-OAHLLOKOSA-N 453.934 2.601 0 50 JFAA COc1ccc(CNC(=O)c2nnn(-c3ccc(-c4ccccc4)cc3)c2C)cc1S(N)(=O)=O 1875361779 BFECLWGVJUTBBW-UHFFFAOYSA-N 477.546 2.829 0 50 JFAA COc1ccc(OC)c(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)cc2)c1 882594 RZVLUOOUFJDNKT-UHFFFAOYSA-N 455.536 2.919 0 50 JFAA COc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nnc2c3ccccc3c(C)nn12 1427757 YLADTGSXQPAJBW-HNNXBMFYSA-N 453.524 2.719 0 50 JFAA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CCc2ccc(OC)c(OC)c2)C1=S 8817670 ZYGLQSKLKKDJKG-LJQANCHMSA-N 499.589 2.879 0 50 JFAA COc1ccc2nc(CCNC(=O)c3cn(CC(C)C)cc(C(=O)N4CCCCC4)c3=O)[nH]c2c1 12100229 MZAZBRRSBWGTKJ-UHFFFAOYSA-N 479.581 2.988 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2ccc4c(c2)OCCO4)CC3)CC1 12451019 NHGIQOCPDUXMCB-HXUWFJFHSA-N 457.571 2.797 0 50 JFAA COc1ccc(CNC(=O)C[C@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)cc1OC 252540329 PDHTZQVCDQHXTF-LJQANCHMSA-N 450.495 2.559 0 50 JFAA CC[C@@H](C)CC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 299770170 ZVJFZMFGGRKAOP-CJAUYULYSA-N 460.594 2.895 0 50 JFAA C[C@@]1(c2cccc(CNC(=O)N3CCO[C@H](c4ccc(Br)cc4)C3)c2)NC(=O)NC1=O 1318310105 CTLFCNIASACWAO-AVRDEDQJSA-N 487.354 2.787 0 50 JFAA O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(OCC(F)(F)F)nc1 1875350605 UGDHDZWKSQEMDZ-UHFFFAOYSA-N 453.236 2.833 0 50 JFAA Brc1ccc(CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 9427180 GLTDIMDIEBBNRU-UHFFFAOYSA-N 452.378 2.600 0 50 JFAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N[C@@H]2CCOC2)c1=O 12152200 DKOBIMDVMNZCIU-OAQYLSRUSA-N 466.582 2.847 0 50 JFAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N3CCCC[C@@H]3C(=O)OC)c21 12246299 JKJGQILDCXNXOH-HXUWFJFHSA-N 479.537 2.871 0 50 JFAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCCCN4CCOCC4)c3C3CC3)n2)c1 14960629 XFQGUSWEKKASPR-UHFFFAOYSA-N 492.580 2.676 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC(C)C)c1=O 15006166 YYBSGZSLMXGFQN-NRFANRHFSA-N 453.539 2.593 0 50 JFAA COC(=O)c1sc2nc(CN3CCN(C(C)=O)CC3)ccc2c1NC(=O)c1ccccc1 19758466 ILAFVKJCIKLBTK-UHFFFAOYSA-N 452.536 2.999 0 50 JFAA COc1cccc(CCC(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)c1 19836164 YLRKSJMLYSXHJW-UHFFFAOYSA-N 451.567 2.713 0 50 JFAA Cc1ccc(S(=O)(=O)NCCCCCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 25692442 JICPGCMAKXUHLR-UHFFFAOYSA-N 467.613 2.830 0 50 JFAA N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O 205636120 ONIHBIZGUJZDHG-FQEVSTJZSA-N 471.581 2.557 0 50 JFAA in-vitro CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@@H](C)CC[C@H]3CCCO3)CC2=O)cc1 241720903 QTGLRUGISHLXQE-NLWGTHIKSA-N 465.616 2.534 0 50 JFAA CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(-c4ccccc4I)nn23)C1 826651554 OVXLKSBPRJGIIE-SNVBAGLBSA-N 489.364 2.596 0 50 JFAA Cc1nc2sccn2c1C(=O)N1CCc2ncn3c2[C@@H]1c1cccc(c1)OCCCNC(=O)C3 1775984277 MLUTVEDSFUAJDL-NRFANRHFSA-N 476.562 2.587 0 50 JFAA CCOc1cc(NC2CCN(C(=O)c3sc(-c4c(C)c(C)nn(C)c4=O)nc3C)CC2)ncn1 1875333954 QWTAZNFWQGSUPO-UHFFFAOYSA-N 483.598 2.734 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2nccn2C)(c2ccccc2C)C1=O 12149435 QOSIOYOSYCPMMH-NLFFAJNJSA-N 452.555 2.516 0 50 JFAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O 14962506 BSTKYNBBARNJNQ-MDWZMJQESA-N 484.600 2.922 0 50 JFAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20385857 HLSNSUIGVRUSEI-UHFFFAOYSA-N 456.562 2.912 0 50 JFAA Cn1ccnc1CN1CCN(C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)CC1 20782014 CRHYRCMUARRAQC-UHFFFAOYSA-N 459.598 2.854 0 50 JFAA COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)n[nH]2)cc1S(=O)(=O)N1CCCC1 21806453 IIJUZCCDCJOLSU-UHFFFAOYSA-N 495.605 2.832 0 50 JFAA CCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 27408338 PLVWMBFPIAQRHK-FCHUYYIVSA-N 482.581 2.893 0 50 JFAA in-vitro Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21 138084974 ZSSMDIFBPOICDY-HOKASXAUSA-N 479.920 2.851 0 50 JFAA Cn1c(O)nc2ncc(-c3cccc(C(=O)NCc4cccc(CN5CCC[C@@H](C(N)=O)C5)c4)c3)cc21 475239626 WUWGPKXBQADBPX-JOCHJYFZSA-N 498.587 2.968 0 50 JFAA O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc(Cc3cnc(C4CC4)o3)no2)CC1 2325850254 RGXRJCARSRMMNW-UHFFFAOYSA-N 472.523 2.865 0 50 JFAA CC(C)NS(=O)(=O)c1cc(NCc2cccc(F)c2)cc(C(=O)N[C@H]2CCCCNC2=O)c1 14744781 AHMUXRZIKQIFOO-NRFANRHFSA-N 476.574 2.523 0 50 JFAA COc1ccccc1CCNC(=O)[C@H]1CCCN1c1nc(C)c2ccc(S(C)(=O)=O)cc2n1 14975482 SJQMELXLNDMTSK-OAQYLSRUSA-N 468.579 2.678 0 50 JFAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 16700490 KUAJAWCCZRTGBN-XOYGFPHKSA-N 494.569 2.824 0 50 JFAA Cc1cc(C(=O)NC[C@@H]2Cc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3O2)c(=O)[nH]c1C 19761844 QUSDWWHHMCOHPI-SFHVURJKSA-N 452.532 2.796 0 50 JFAA COC[C@@H]1CCO[C@@H]1c1nnc(N2CCC[C@H](NC(=O)C(C)(C)C)C2)n1CC1CCOCC1 1750147406 QPDSWSRMWAHIIR-UFYCRDLUSA-N 463.623 2.560 0 50 JFAA Cn1nc(-c2ccccc2)cc1C(=O)N1CCc2ncn3c2[C@H]1c1cccc(c1)OCCCNC(=O)C3 1775981002 NFYAUGHANONKCK-AREMUKBSSA-N 496.571 2.970 0 50 JFAA Cc1cc(C(C)C)nc(C2CCN(c3ncc(S(=O)(=O)NCC4OCCCO4)s3)CC2)n1 1875342908 MMCAIPLPUTULEM-UHFFFAOYSA-N 481.644 2.790 0 50 JFAA CCC(=O)Nc1nnc(S(=O)(=O)NC(=O)c2ccc(CN(C)c3ccccc3)cc2)s1 2325851312 VYWUAJBOTHOFKK-UHFFFAOYSA-N 459.553 2.642 0 50 JFAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4ccccc4C(F)(F)F)cc3C2=O)C(=O)N1 2325886933 OTHXEWOPCUPACX-KRWDZBQOSA-N 460.412 2.788 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@H]4c4cccnc4)ccc3C2=O)C(=O)N1 2325896458 ZAJSAPKQAFKPHB-ILBGXUMGSA-N 480.524 2.631 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 631665 CTWDBGCXAHMOCH-VZIOXZNFSA-N 494.569 2.824 0 50 JFAA CCOC(=O)Cc1nnc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)s1 778725 JGBGYAQRSHQVEF-UHFFFAOYSA-N 454.508 2.866 0 50 JFAA O=C(C(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)N1CCOCC1)N1CCOCC1 950998 YVKXNCKVFICGIP-UHFFFAOYSA-N 475.339 2.810 0 50 JFAA CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1 2830091 IJULODJVPAJBCD-UHFFFAOYSA-N 460.585 2.797 0 50 JFAA CC[C@H](Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCCOC 2975468 OGZBMLFNFVPANI-IBGZPJMESA-N 461.540 2.688 0 50 JFAA CN(C[C@H](O)c1ccccc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 11912388 HHGMZFZIYLVUOQ-RBJSKKJNSA-N 471.557 2.903 0 50 JFAA Cn1cc(CN2C[C@H](OCc3ccncc3)CN(C(=O)c3cc4ccccc4o3)CC2=O)cn1 14533074 VOYGPYVWMPPNIY-NRFANRHFSA-N 459.506 2.631 0 50 JFAA O=C(c1cscn1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14741999 NNXVYZVMRSILMF-UHFFFAOYSA-N 465.579 2.643 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)C(=O)CC(C)C)C2 14881680 DTASHTLJURQUIQ-UHFFFAOYSA-N 484.640 2.989 0 50 JFAA Cc1nc(C(=O)N2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCN4CCCC4)C3=O)CC2)cs1 299772205 SDOAGRALCLQNFK-SANMLTNESA-N 495.649 2.933 0 50 JFAA O=C1N[C@@](c2ccccn2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C(=O)N1C[C@H]1CCCO1 11787298 NNNRQMUCWWPLJK-SKCUWOTOSA-N 488.588 2.978 0 50 JFAA COCC(=O)Nc1cc(C(=O)N[C@@H](CCSC)C(=O)OC)c2c(c1)ncn2CCc1ccccc1 12151278 QAIAMXOWIUHEAM-FQEVSTJZSA-N 498.605 2.888 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(C)[C@@H](c3ccccc3)C2)(c2ccccc2OC)C1=O 14884667 CNKQTQPWBSWLCF-QDPGVEIFSA-N 493.604 2.634 0 50 JFAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCCN2C(=O)CCC2=O)cc1)C[C@H]1CCCO1 14994713 UXZBGAIRCXJTCS-OAQYLSRUSA-N 480.517 2.765 0 50 JFAA COC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)OC)S1(=O)=O 19228029 DGCPWCDNTJYODP-XLAORIBOSA-N 472.346 2.877 0 50 JFAA COC(=O)c1sc2nc(CN3CCN(C(=O)c4ccco4)CC3)ccc2c1NC(=O)[C@@H]1CCCO1 20905459 ZLTDRUXPQSNGIY-KRWDZBQOSA-N 498.561 2.751 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(C)[C@H](c3ccccc3)C2)(c2ccccc2OC)C1=O 104342839 CNKQTQPWBSWLCF-FIPFOOKPSA-N 493.604 2.634 0 50 JFAA CCOc1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccccc2OCC)C2=C1COC2=O 169758133 PQMSWMAWXONCFM-JOCHJYFZSA-N 451.479 3.000 0 50 JFAA CN1C(=O)NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O 248052306 RMRVIABLFVZZDC-PGRDOPGGSA-N 458.440 2.651 0 50 JFAA COc1ccccc1[C@@]1(CC(=O)N2CCCN(Cc3cccs3)CC2)CC(=O)N(C)C1=O 299758066 AJCZBDPBMBUMEY-DEOSSOPVSA-N 455.580 2.508 0 50 JFAA COc1cccc([C@@]2(CC(=O)N(C)Cc3cccc4ncccc34)CC(=O)N(CCN(C)C)C2=O)c1 299763388 VFQZIHNTEXNABN-MUUNZHRXSA-N 488.588 2.850 0 50 JFAA COC(=O)[C@@H]1CN(C(=O)CNC(=O)NCc2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1F 1451879267 SKNGNYGSYIPLDP-ZWKOTPCHSA-N 465.884 2.833 0 50 JFAA C[C@H](C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)N1C(=O)c2ccccc2C1=O 1100533 KVJSDZCNIKBYAP-ZIAGYGMSSA-N 467.547 2.769 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OC 1186949 YUAVIYKEZSOJLP-PZHBDVNGSA-N 494.569 2.824 0 50 JFAA CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)N[C@H](CC(=O)O)C(=O)CF 6716153 ANNPALXBOKTDBF-CJNGLKHVSA-N 451.278 2.742 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C3CCCCCC3)C2)nn1 12100196 JJJGBWUQPNKKRZ-KNQAVFIVSA-N 455.559 2.728 0 50 JFAA COC(=O)c1ccc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)cc1 12190412 CKCHTWYBCFRMSI-AREMUKBSSA-N 486.613 2.614 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccc(C)cc3C)CC2)(c2cccc(OC)c2)C1=O 12211843 HUDWDHZPLFIHOM-NDEPHWFRSA-N 493.604 2.694 0 50 JFAA CN(C[C@@H]1CCCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12247904 WHQINWDOOSGZAE-WNCULLNHSA-N 479.577 2.965 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N[C@@H](C)CO)c1 14993185 JIMIMNQBMQHIFC-SFHVURJKSA-N 467.566 2.636 0 50 JFAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239212628 TVJBVDHEPWFWLX-DEGRCIOYSA-N 458.308 2.618 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)C3CCOCC3)C[C@@H]21 1875242564 UMRIYXTVBHAPGR-VQTJNVASSA-N 466.534 2.977 0 50 JFAA COc1ccc(Br)c(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1 2325819914 UUEXUSUBHDHZLE-ZFWWWQNUSA-N 481.368 2.872 0 50 JFAA Cc1ccccc1-n1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2I)nn1 2325876829 CAPIOWUCIZMBAG-MRXNPFEDSA-N 462.247 2.736 0 50 JFAA COc1ccccc1CCN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCC[C@H]4CO)C3)c2C1=O 11841432 DGVVAWUVJDEZMP-RTWAWAEBSA-N 491.588 2.734 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN([C@@H](C)CCn3cccn3)CC2)C1=O 12036135 HOXFYIAUTPSSPE-DFBJGRDBSA-N 471.577 2.693 0 50 JFAA Cc1c(C(=O)N2CCCN(C=O)CC2)sc2ncnc(NC[C@H]3COc4ccccc4O3)c12 12080168 MYUVIDXLTCETRG-INIZCTEOSA-N 467.551 2.556 0 50 JFAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)CCC1=NNC(=O)CC1)CC2 14530998 XOCLLAJYAGIDFC-UHFFFAOYSA-N 465.554 2.624 0 50 JFAA O=C(CNC1(c2cc(F)cc(Br)c2)CC1)N1CCN(C(=O)c2ccco2)CC1 2325829870 UWUFNWFHZHUILM-UHFFFAOYSA-N 450.308 2.745 0 50 JFAA COc1ccc(I)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 944446 DZIZUWRAVZEUQA-UHFFFAOYSA-N 476.311 2.950 0 50 JFAA CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C)N(CC)C(=O)N[C@@H]1c1ccccc1 2732756 HUJWXPGCLVSURZ-LJQANCHMSA-N 481.582 2.911 0 50 JFAA O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H](c2nnc3ccccn23)C1 10919781 RQUVMOBHZZMZFJ-GOSISDBHSA-N 471.558 2.675 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)NCc2nc3cc(C)c(C)cc3[nH]2)(c2ccccc2C)C1=O 12241625 XPIGOXSSCBDREO-SANMLTNESA-N 462.550 2.838 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)Cc2nonc2C)cc2ncn(CCc3ccccc3)c12 12243700 QNHNIXKWPFBMHW-UHFFFAOYSA-N 462.510 2.828 0 50 JFAA CN(C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3=CCCC3)CC2)C1=O 14957481 IFBHHDLESBBSCE-AREMUKBSSA-N 452.599 2.820 0 50 JFAA COc1cccc(OC[C@H](O)CNC(=O)c2ccc(-c3ccccc3)nc2N2CCOCC2)c1 20599490 CZKCYZMSQJRNIL-HXUWFJFHSA-N 463.534 2.764 0 50 JFAA O=C1NCCn2nc(C(=O)N3CCCCN4CCCC[C@@H]4CCc4cccc(c4)OCC3)cc21 1857688845 KVZHFIWUXXOOMM-OAQYLSRUSA-N 465.598 2.729 0 50 JFAA O=C(NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)c1csc(Nc2ccccn2)n1 1875351134 MAFZZZYPESKWSM-KRWDZBQOSA-N 469.542 2.868 0 50 JFAA CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1cc(OC)cc(OC)c1 1875405240 AXSCCVSZCOJBQP-UHFFFAOYSA-N 472.585 2.934 0 50 JFAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21 1161636 JPUCCTDLDXXYFR-UHFFFAOYSA-N 473.526 2.678 0 50 JFAA COc1cc(OC)c(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c(OC)c1 11788449 MMZKYCPNZGYXHU-SFHVURJKSA-N 495.580 2.618 0 50 JFAA Cc1ccc(CNc2cc(C(=O)NCCn3ccnc3)cc(S(=O)(=O)N3CCCC3)c2)o1 14539713 MRYUGQUEYSKAKF-UHFFFAOYSA-N 457.556 2.611 0 50 JFAA CN1C(=O)[C@H]2CN(Cc3ccc(CN4CCCCC4)s3)CCN2C(=O)[C@@H]1Cc1ccccc1 14745437 HBGMSQBWDCQIEP-BJKOFHAPSA-N 466.651 2.830 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2 14753043 STRXNXLFULCBQX-UHFFFAOYSA-N 464.566 2.852 0 50 JFAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 15001897 MYXYZOZDQBFOQN-UHFFFAOYSA-N 454.546 2.810 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](Cc3ccccc3)c3nc(O)n[nH]3)CCSCC2)o1 1776111666 KJTZZXWZHBUCTG-MRXNPFEDSA-N 470.551 2.733 0 50 JFAA CN(c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1)S(C)(=O)=O 1141917 OSAXYBYMXUTLSC-UHFFFAOYSA-N 480.395 2.794 0 50 JFAA CCC12CN(S(=O)(=O)c3ccccc3)CC(CC)(CN(S(=O)(=O)c3ccccc3)C1)C2=O 1171805 VFMLBEYLWSNCIZ-UHFFFAOYSA-N 476.620 2.757 0 50 JFAA COc1ccc(CNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)cc1OC 8590792 PSSFEBKYXNUBAU-UHFFFAOYSA-N 450.293 2.641 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)CC1 8670749 NCKCTYVUAHLNCV-UHFFFAOYSA-N 472.007 2.964 0 50 JFAA C[C@@]1(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11871117 STKRRAYJFVUXSR-BWKNWUBXSA-N 467.497 2.715 0 50 JFAA CCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)[C@H]1Cc3ccccc3O1)C2 12040379 MTJGHZHFCCONRC-GOSISDBHSA-N 492.619 2.844 0 50 JFAA COCCn1cc(C(=O)NCCCSC)c(=O)c(C(=O)NCCc2cccc(Cl)c2)c1 12280777 RPKLJZIOIKSXMP-UHFFFAOYSA-N 466.003 2.604 0 50 JFAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)Cc2cccnc2)CC3)cc1 14745487 CJGSHWJYPCTCHM-UHFFFAOYSA-N 496.571 2.787 0 50 JFAA COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc3ccccc13)C2 14987675 JWSCWRUJKPZAPI-UHFFFAOYSA-N 488.587 2.811 0 50 JFAA COC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc(C(=O)N(C)C)c1C 20294867 HQIMRFGOFXHMLJ-UHFFFAOYSA-N 462.597 2.770 0 50 JFAA Cc1ccc(OCC(=O)N2CCN(Cc3nnn4c3CO[C@H](c3cccc(F)c3)C4)CC2)cc1 263616169 HMIGMQBFPHJDIV-DEOSSOPVSA-N 465.529 2.720 0 50 JFAA COc1ccc2cc1OCc1cn(nn1)CCCC(=O)N1CCCC3(CCN(CC3)C2=O)C1 1704321921 DQDVBURELYNQNY-UHFFFAOYSA-N 453.543 2.504 0 50 JFAA O=C(c1cccc(-n2cnnc2)n1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857704939 LWVQYAOBPJJTOB-NRFANRHFSA-N 474.565 2.901 0 50 JFAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@@H]1CC(=O)N(Cc2ccco2)C1 1875288256 UMNOXADKHDKAHY-DLBZAZTESA-N 471.521 2.736 0 50 JFAA CCOCCNC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C[C@@H]1CCOC1)C(=O)CCF 2325823446 SSZKDAAXHQDJCE-RDPSFJRHSA-N 469.642 2.777 0 50 JFAA CN=c1nc(C(=O)NC[C@@H]2CN(C(=O)[C@H]3Cc4ccc(Cl)cc43)C[C@H]2C(F)(F)F)cc(C)[nH]1 2325825328 MPIYFHWGTSMZJT-XOKHGSTOSA-N 481.906 2.609 0 50 JFAA CC(C)(C)NS(=O)(=O)C1(CN=c2[nH]c(Cl)nc3[nH]cc(Br)c23)CCC1 2325861290 LJNOPBGXMPERAD-UHFFFAOYSA-N 450.790 2.848 0 50 JFAA CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cn1 2854746 UGSNAQATILQSDC-OAHLLOKOSA-N 466.357 2.878 0 50 JFAA biogenic COC(=O)CN(C(=S)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 8666929 VLNJGWZYYVTDBC-QGZVFWFLSA-N 461.927 2.853 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 11814565 LEXJZVRGBTUKQN-HTAPYJJXSA-N 466.456 2.809 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)C1C(C)(C)C1(C)C)CC2 11972203 PIZFQZZJDYYADG-UHFFFAOYSA-N 457.596 2.915 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(NC(C)=O)s1)CC2 15070082 QLXRAPXRZJHRMK-KRWDZBQOSA-N 489.594 2.661 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 20905979 KWPIJADYGSQLQK-YKSBVNFPSA-N 483.609 2.931 0 50 JFAA O=C1CN(C(=O)c2cc3sccc3[nH]2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857706211 KSCPKGOPWJNJLC-UHFFFAOYSA-N 460.943 2.654 0 50 JFAA O=C(O)C1(NC(=O)[C@H]2CC[C@H](n3cc(-c4ccc(Cl)cc4F)nn3)CC2)CCS(=O)(=O)CC1 1875353963 MITHGPAXWYJPEX-CTYIDZIISA-N 498.964 2.617 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 680284 YSTKHNZJKFENED-AFHVAHMMSA-N 480.542 2.521 0 50 JFAA COc1ccccc1NC(=O)c1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1C 955610 ARYWWENYSTWSGU-UHFFFAOYSA-N 452.492 2.937 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1 2883182 ZTMMRJRFRITHFS-GFCCVEGCSA-N 468.915 2.706 0 50 JFAA O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc2c(c1)OCO2 4437733 QYHCMUYKULVIPY-UHFFFAOYSA-N 478.889 2.929 0 50 JFAA O=C(Cc1cc(F)cc(F)c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12152132 VMKKMASSPLVMLN-LVXARBLLSA-N 498.530 2.767 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 14257369 OUDJHSZOVHTBOU-YJADQXIJSA-N 494.569 2.824 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cccs2)C1 14741414 JTMWJHSQRZPARR-HXUWFJFHSA-N 457.596 2.529 0 50 JFAA COc1ccc(CCC(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1OC 15001834 LGIOSEBHCZRHKO-IBGZPJMESA-N 455.559 2.592 0 50 JFAA CCOc1ccc(CCNC(=O)Cn2ccn3nc(-c4ccccc4)c(CO)c3c2=O)cc1OCC 169752535 WXNHGEDAOXOCPD-UHFFFAOYSA-N 490.560 2.812 0 50 JFAA COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc(OC)c1OC 245226408 VVTHMNLMKPXMCH-MZYVBUQCSA-N 497.935 2.797 0 50 JFAA CC(C)C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2C1=O 942864 HWTMEVAYDXLMCB-FQEVSTJZSA-N 493.545 2.927 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1OC 1193159 CVSZTCWPFZPPRN-LJJBLSSYSA-N 492.553 2.732 0 50 JFAA O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 1194962 BERIILLFPFUXKB-UHFFFAOYSA-N 456.261 2.745 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)COc3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11966286 CCBXTBXURYFUOO-LVXARBLLSA-N 470.614 2.879 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)no1 12056271 MBFKHDSORZCLSJ-RUZDIDTESA-N 450.539 2.957 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)Cc1ccc(F)c(F)c1)CC2 15007391 ISFUGWZAZHFLIN-UHFFFAOYSA-N 499.489 2.832 0 50 JFAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC1(N3CCOCC3)CCCCC1)C2 23353687 CQIRQHOAVRPPRN-FQEVSTJZSA-N 475.703 2.574 0 50 JFAA CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 201765459 WZRFLSDVFPIXOV-LKUPVBHCSA-N 498.653 2.808 0 50 JFAA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 253414356 XFWSZALVEWOUNG-RYTUXRKISA-N 494.551 2.999 0 50 JFAA biogenic CCCS(=O)(=O)NCc1nc(N2CCN(c3ccccc3OC)CC2)c2ccccc2n1 299773778 HXEKOJJWLGTZGK-UHFFFAOYSA-N 455.584 2.794 0 50 JFAA NN1C(=O)c2ccccc2[C@@]12c1ccc(O)cc1Oc1cc(OCCOCCOCCO)ccc12 1083805730 ULAZAGNYQREIQR-SANMLTNESA-N 478.501 2.524 0 50 JFAA O=C(Cn1nc2c(cc1=O)CCCC2)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775970837 DPQYKKFUFSOZQZ-JOCHJYFZSA-N 456.546 2.678 0 50 JFAA Cc1ccc2sc(=NCCCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)[nH]c2c1 2325897318 UJOLNLKDHKDUFW-SFHVURJKSA-N 491.573 2.732 0 50 JFAA O=C1NCCCN(C(=O)c2ccccc2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2356134235 FQVIIBHZIKREJE-QSJFZTKYSA-N 472.589 2.765 0 50 JFAA Cc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)n[nH]1 11882318 MQGAISKONPJBEO-SANMLTNESA-N 475.549 2.628 0 50 JFAA CCOC(=O)C(Cc1cc(C)c(CC(C(=O)OCC)C(=O)OCC)cc1C)C(=O)OCC 13756985 VKMGEPRWVNOQIN-UHFFFAOYSA-N 450.528 2.873 0 50 JFAA CCn1cc(CN2CCC3(CC2)C(=O)N(CCc2ccccc2)C(=O)N3CCOC)c(C)n1 14539152 CNWXFMMQLQFODE-UHFFFAOYSA-N 453.587 2.699 0 50 JFAA O=C1N[C@H](C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)CS1 14539710 SOMXCRMHWRGQFG-NRFANRHFSA-N 484.597 2.850 0 50 JFAA Cc1nn(C)cc1CNc1cc(C(=O)NCc2cn3ccccc3n2)cc(S(=O)(=O)NC(C)C)c1 14748637 IGLSMRCTWHNPJK-UHFFFAOYSA-N 495.609 2.605 0 50 JFAA COc1ccc(F)c(C[C@]2(CCC(=O)NC[C@H]3CCCN(c4ncccn4)C3)CCC(=O)N2)c1 15002006 FHANKABYCBEAMU-CJAUYULYSA-N 469.561 2.629 0 50 JFAA Cc1nc[nH]c1CNc1cc(C(=O)N2CCc3ccccc3C2)cc(S(=O)(=O)N(C)C)c1 20862552 PGRKTSWRPOLXJU-UHFFFAOYSA-N 453.568 2.779 0 50 JFAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)cc1 245325523 FMGVVSBXTFKUNG-LUCIHVKJSA-N 465.893 2.697 0 50 JFAA O=C1NCCCN(C(=O)/C=C/c2ccccc2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875239967 BMKMTLWPCMWACU-ZVQZGIHGSA-N 484.600 2.775 0 50 JFAA CCNC(=O)N1CCC(C(=O)N2CCCC[C@@H]2CCc2cn(-c3ccc(C(=O)O)cc3)nn2)CC1 1875356756 WMZBAOUIMGLVDA-OAQYLSRUSA-N 482.585 2.721 0 50 JFAA COc1ccc([C@@H](CNC(=O)c2cc3cc(Cl)ccc3n2C)NC(=O)[C@@H]2CCCN2C(N)=O)cc1 2325877736 ZAIYYKWTDQXCGL-CTNGQTDRSA-N 497.983 2.971 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1cccc(OC)c1 708751 JDLXRXFBAOPKRZ-JCAJYURWSA-N 450.516 2.513 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1cccc(C)c1)CC2 11840937 YALBJMTVHIZYAK-UHFFFAOYSA-N 461.518 2.545 0 50 JFAA O=C1N[C@@H](CC(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccncc3)C2)c2ccccc21 14534158 CKXXJJLNXVCTRR-QPPBQGQZSA-N 476.577 2.845 0 50 JFAA COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 15919198 VPXGVCBREGCBIS-UHFFFAOYSA-N 482.002 2.635 0 50 JFAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@@H]45)[C@H]23)cc1OC 245256809 TVMGXNWVTCMLQN-GGVRLEHLSA-N 476.485 2.804 0 50 JFAA CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(=O)OC)c(OC)c1 1772492609 QQGXMKMFMQBYCS-KNQAVFIVSA-N 454.431 2.809 0 50 JFAA O=C(N[C@@H]1CCCN(C(=O)c2cn(CCO)nc2C2CCOCC2)C1)c1ccc(C(F)(F)F)cc1 1875268181 FVBPPROXYIBMKB-LJQANCHMSA-N 494.514 2.823 0 50 JFAA CCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1 667447 OZCVSWGSTVOYSZ-LBPRGKRZSA-N 455.330 2.931 0 50 JFAA CCOC(=O)Cc1nnc(NC(=O)[C@H](CC)Sc2nnc3c(n2)[nH]c2ccccc23)s1 2751143 SVHACSGBKCECMD-LBPRGKRZSA-N 457.541 2.973 0 50 JFAA CCS(=O)(=O)N1CC(=O)N(c2cccc(Cl)c2C)[C@](C)(C(=O)NC2CCCCC2)C1 8590728 GAIOGCOWXNDLQZ-NRFANRHFSA-N 456.008 2.854 0 50 JFAA Brc1ccc(-n2nnnc2Cc2nnnn2-c2ccc(Br)cc2)cc1 9972456 MZMDTPLHHZWXTN-UHFFFAOYSA-N 462.109 2.754 0 50 JFAA O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC(NCc3ccc4c(c3)OCO4)CC2)cc1 12152660 KGRFIQCOWKQBCG-QFIPXVFZSA-N 464.566 2.572 0 50 JFAA COc1cccc(CN2CCN(C(=O)CC[C@@]3(Cc4ccc(F)cc4)CCC(=O)N3)CC2=O)c1 14882874 BKUWKCQSZNMEFS-AREMUKBSSA-N 467.541 2.677 0 50 JFAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cnc3ccccn3c2=O)cc1OCC1(C)COC1 14954045 GUZSUMBAPNKDTM-FQEVSTJZSA-N 493.560 2.940 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccc(SC)cc3)C2)nn1 14959946 YHHNXOGDVQGVHB-CVDCTZTESA-N 495.605 2.927 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1I 16226923 IUDUYYTWXFOMPR-UHFFFAOYSA-N 458.321 2.811 0 50 JFAA Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCCN1CCOCC1 19973676 OMGYUFHQOJGWSR-UHFFFAOYSA-N 478.669 2.648 0 50 JFAA Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)n1 40267931 OWTBFRWAVRTNPY-UHFFFAOYSA-N 482.588 2.980 0 50 JFAA CC(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 170624517 XADNBPQNMUDWJH-CQSZACIVSA-N 484.384 2.638 0 50 JFAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 245327703 PQBZPXSNEYDBOO-IZYLUQCASA-N 474.344 2.603 0 50 JFAA CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 2853430 KIWQUDVDLMACHT-UHFFFAOYSA-N 453.524 2.997 0 50 JFAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4ncnc5ccccc45)CC3)cc2)c1)[C@@H]1CCOC1 11880210 ZFZPKDCGTUAUKF-HXUWFJFHSA-N 497.559 2.753 0 50 JFAA Cc1nn(C)c(C)c1CN(C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O)C(C)C 12001536 MNGRNRYNBOYASM-AREMUKBSSA-N 485.604 2.562 0 50 JFAA COc1ccc(F)c(C[C@]2(CCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CCC(=O)N2)c1 101838596 KKSLXSPCBZUKKE-CMPWMSKVSA-N 467.541 2.613 0 50 JFAA O=C(COc1ccccc1)NC1CCN(Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 263616187 HNPOOQOSMXODJL-DEOSSOPVSA-N 465.529 2.848 0 50 JFAA CCN1CCN(c2ccc(F)cc2[C@H](C)NCc2nc(=N)[nH]c(=Nc3ccccc3C)[nH]2)CC1 1875303285 KVLPHEBFFHDAOC-SFHVURJKSA-N 464.593 2.890 0 50 JFAA CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)CC(=O)N1CCN(c2nc(C3CC3)nc(=N)[nH]2)CC1 1875325025 GJGFDYNLYODLOJ-FQEVSTJZSA-N 495.628 2.726 0 50 JFAA NS(=O)(=O)c1ccc(NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 1797436 UNQPRQIHRWWBGD-CQSZACIVSA-N 483.369 2.535 0 50 JFAA C[C@H](CCC(=O)NCC(=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 8143774 RFDAIACWWDREDC-FRVQLJSFSA-N 465.631 2.565 0 50 JFAA endogenous,investigational CC[C@@H](C)n1cc(C(=O)NCC(C)(C)N2CCOCC2)c(=O)c(C(=O)N2CCCCCC2)c1 19795209 YMMQLXBCTSNSKV-LJQANCHMSA-N 460.619 2.676 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1nc3ccccc3n1C)CC2 23129157 DYSMZDBTLHBNAD-QGZVFWFLSA-N 475.549 2.886 0 50 JFAA COc1ccc(-c2cc(C(=O)N3[C@@H](C)CCC[C@@H]3C)n[nH]2)cc1S(=O)(=O)N1CCOCC1 1848442334 ZZTARXLXNJNNLK-HOTGVXAUSA-N 462.572 2.509 0 50 JFAA CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O 4177705 MBOBARGSZDRKCF-UHFFFAOYSA-N 488.610 2.579 0 50 JFAA CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3C)nc3c2c(=O)n(C)c(=O)n3C)cc1 8598661 AZPQPRWXOGRGRI-UHFFFAOYSA-N 489.557 2.936 0 50 JFAA O=C(c1cc[n+]([O-])cc1)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 11789098 NWDOFSHZBHLUFK-UHFFFAOYSA-N 462.525 2.816 0 50 JFAA CN(CCc1cnn(C)c1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12162712 BPCKWROAYUGACJ-QFIPXVFZSA-N 462.472 2.689 0 50 JFAA Cc1cc(C)c(CNc2cc(C(=O)N3CCC[C@H](C(N)=O)C3)cc(S(=O)(=O)N(C)C)c2)cc1C 14746918 RECNCVDARDUPLI-IBGZPJMESA-N 486.638 2.812 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)no1 14996622 NCGVOHNEFGXTEU-MHZLTWQESA-N 495.624 2.964 0 50 JFAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 16401046 NZIJRFLLGHITCX-UHFFFAOYSA-N 474.366 2.774 0 50 JFAA O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1 101366693 WXUUCRLKXQMWRY-SFTDATJTSA-N 488.552 2.782 0 50 JFAA in-man O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CC(Oc2ccccc2Cl)C1 241338634 MCQCXINBGROHFD-SFHVURJKSA-N 471.362 2.673 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 245256774 SLBQEGQZOZPLTO-BZSNNMDCSA-N 487.578 2.643 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c(C[C@@H]3CCOC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387000 IVTKVELDOCLPHV-IBGZPJMESA-N 495.605 2.533 0 50 JFAA O=C(CC[C@@H]1NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)N[C@@H]1CCN(c2ccccn2)C1 2325874117 BJYMKTQIHAOILQ-DYVFJYSZSA-N 462.337 2.989 0 50 JFAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 2857187 XKHAJJGAOCWTNE-UHFFFAOYSA-N 453.948 2.893 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2 11913283 DUBXINBEXRYTEU-QHCPKHFHSA-N 498.539 2.808 0 50 JFAA CCN1C[C@H](CNC(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)CC1=O 12457300 AOCPBMXPPVDSQN-INIZCTEOSA-N 483.594 2.600 0 50 JFAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(Cc2nc4ccccc4s2)CC3)CCN1 14543229 MUDFWQBXTVBZSE-UHFFFAOYSA-N 486.601 2.671 0 50 JFAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(Cc3cnn(C)c3C)CC2=O)c1 14754159 QEMQRULBJOXKET-HSZRJFAPSA-N 467.570 2.772 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(C(=O)OC)cc1)C2 14957891 LYVTZYYITLWFQV-UHFFFAOYSA-N 494.591 2.550 0 50 JFAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(C3Cc4ccccc4C3)C2)cc1 14964871 WXBYGTKPSDPKOC-IEXUWNMDSA-N 486.659 2.701 0 50 JFAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@H]1[C@@H]1CCCN12 249702286 ZAXCYTAEYWYOIT-LKLYCGAKSA-N 493.585 2.997 0 50 JFAA COC(=O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc2c(c1)NC(=O)[C@H](C)N2C 2325876325 RAINGALGMQPKOO-BUXKBTBVSA-N 472.339 2.966 0 50 JFAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1 953305 BSQZIJQWNAKCAC-HNNXBMFYSA-N 475.523 2.676 0 50 JFAA CC[C@H](C)C(=O)C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12154929 GLTRHNXPNZJMTF-FYSMJZIKSA-N 468.579 2.944 0 50 JFAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cc(Cl)ccc1C)c(=O)n2C 12410728 LNAXBWNJOUFMGQ-UHFFFAOYSA-N 470.913 2.750 0 50 JFAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)Cn1nc(C)cc1C)CC2 14540645 FPJBGYOPLFKYKO-UHFFFAOYSA-N 451.527 2.515 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC 15659547 SBGXPZMYYLELOY-VOSMRYOYSA-N 464.543 2.816 0 50 JFAA CSCC[C@@H](NC(=O)Cn1nc(-c2ccccc2F)ccc1=O)c1nnc2ccccn12 252540572 PMZUPNHPKZGGGR-GOSISDBHSA-N 452.515 2.703 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@H]3CCSC3)cc(c1)-n1ccnc1-2 1875240223 NBEPTPRASUMMSA-SFHVURJKSA-N 464.547 2.792 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 622844 IGCZMBBUSGRFMN-WLJFKGHSSA-N 464.543 2.816 0 50 JFAA COc1cc(CNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)cc(OC)c1 1432695 KXAZOOXRPOHVOI-UHFFFAOYSA-N 450.293 2.641 0 50 JFAA CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O 3812306 UWWDHYUMIORJTA-HSQYWUDLSA-N 498.576 2.584 0 50 JFAA biogenic,fda N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 3941269 VLNHDKDBGWXJEE-GYHUNEDQSA-N 471.561 2.878 0 50 JFAA in-vivo CC[C@]1(C2CCN(C(=O)c3cccc(C)n3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11996151 VTRHPOHTRMULOZ-HSZRJFAPSA-N 455.584 2.950 0 50 JFAA COc1ccccc1CN1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12204510 PNLXDXLEGHIFOV-QFQXNSOFSA-N 464.566 2.929 0 50 JFAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1 12661572 NYDSWXAFGJGWAV-VQTJNVASSA-N 460.552 2.641 0 50 JFAA biogenic CCN(CC)C(=O)CN1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 14542005 NVCXCVXCARBKEG-UHFFFAOYSA-N 480.638 2.887 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCCOc3c(cccc3OC)C2)(c2ccccc2OC)C1=O 14990618 HJBAKJPXJHUINK-MHZLTWQESA-N 496.560 2.548 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)NCc2cnn(Cc3ccccc3)c2)(c2ccccc2C)C1=O 15067352 YLYMATLIVGBDJU-NDEPHWFRSA-N 488.588 2.980 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)COc2ccccc2)C1 20136538 BIGRLRNUJBYSAF-HXUWFJFHSA-N 456.612 2.994 0 50 JFAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(S(=O)(=O)c2cccs2)CC1 35999891 AZIKQUMRWOBKOP-UHFFFAOYSA-N 455.561 2.504 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)c1[nH]c(C)cc1C)CC2 299778168 OJVZGGYTTILNKO-UHFFFAOYSA-N 474.561 2.699 0 50 JFAA O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CC[C@H](Oc2ccccc2Cl)C1 1875342513 VBZIOUJSKAQCDJ-FQEVSTJZSA-N 494.013 2.865 0 50 JFAA O=C(NC[C@H]1CN(C(=O)c2c[nH]nc2-c2ccccc2)Cc2ccccc21)c1ccc(O)nn1 1875361486 TUHZCDCLRCJIGC-SFHVURJKSA-N 454.490 2.742 0 50 JFAA Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl 1087509 RQHINOSICJLPFG-UHFFFAOYSA-N 451.339 2.674 0 50 JFAA COc1cc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc2c1OCO2 11997958 CHZPYSIMRVMSPY-GOSISDBHSA-N 477.565 2.884 0 50 JFAA COC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc3ccccc3[nH]1)C2 12243983 HFAVLJLQVAJFBC-CYBMUJFWSA-N 491.591 2.528 0 50 JFAA CN(C)c1ccc(C(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1 19758379 LAMNTPFGXHSPQM-HSZRJFAPSA-N 450.583 2.904 0 50 JFAA COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1 36378023 KLSFDWCAXCLWHX-OAHLLOKOSA-N 451.976 2.776 0 50 JFAA CC(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 170624490 SUXCXCNDNZXVHO-CYBMUJFWSA-N 470.357 2.628 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O 409414262 JVMIZIRLFHGXRM-ILWGZMRPSA-N 456.587 2.631 0 50 JFAA biogenic Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)CC[C@H]4Cc5ccccc5NC4=O)CC3)cccc2c1 497399614 GNCJVMLVVCTDDY-NRFANRHFSA-N 492.601 2.967 0 50 JFAA O=C(COc1ccc(F)cc1)N1CCN([C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1 1875253648 WNIJDCHQLBFJKT-IBGZPJMESA-N 495.429 2.579 0 50 JFAA CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1 1875255545 BJGHSJSXFZZRNP-SIKLNZKXSA-N 463.644 2.772 0 50 JFAA Cc1cc2ncn(C[C@@H](O)CNC(=O)[C@H]3CCN(c4ccccc4Br)C3=O)c2cc1C 2325861291 LJSNCANCXVFNNY-DLBZAZTESA-N 485.382 2.946 0 50 JFAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 8455044 DUTBWLWDIFARRV-MRCZTLKWSA-N 475.599 2.977 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)CCc1ccccc1)CC2 11880701 SOWNEXOQSMHKQY-UHFFFAOYSA-N 465.575 2.866 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11910173 ZRPHMECSDKNLSG-AMGIVPHBSA-N 496.608 2.935 0 50 JFAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(F)cc3)C2)cc1 12039243 HCEWTAAAXPBXTG-QIJUGHKUSA-N 478.611 2.873 0 50 JFAA COC(=O)c1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 12245148 RNWUAZAOBHVPJJ-RUZDIDTESA-N 467.497 2.975 0 50 JFAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)CSc1ncccn1)CC2 14530322 FJLCHEXWKJIBOE-UHFFFAOYSA-N 467.551 2.584 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 16699947 BIGSHFZFFZPIRM-YJADQXIJSA-N 492.553 2.732 0 50 JFAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(OC(C)C)cc2)CC3)o1 23128919 ZQUWXDMYDXMRTQ-UHFFFAOYSA-N 453.543 2.793 0 50 JFAA COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)c2)cc1 109566636 CEONRXZSWIVYBR-UHFFFAOYSA-N 466.519 2.939 0 50 JFAA COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2[C@H]4[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1 239121101 JHQCDAUEJOUSCU-DBBOANBKSA-N 484.508 2.677 0 50 JFAA CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)n3C)cc2C1 239310219 IGDLJKKXXWHJMB-GUTXKFCHSA-N 468.670 2.842 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2cccc3ncccc23)(c2ccccc2OC)C1=O 299763205 YZOCRJMKULBXNE-MHZLTWQESA-N 475.545 2.935 0 50 JFAA O=S(=O)(c1ccccc1)N1CCC(c2nc(-c3cn(Cc4ccccc4)nn3)no2)CC1 904769284 HPWXQJQBHQJEDT-UHFFFAOYSA-N 450.524 2.945 0 50 JFAA COc1ccc(CCC(=O)N2CCc3ncn4c3[C@H]2c2cccc(c2)OCCCNC(=O)C4)cc1 1775983899 VDSRYBLINMHZHW-AREMUKBSSA-N 474.561 2.897 0 50 JFAA COc1ccc(C(=O)[C@H](NCCn2cnc3ccccc3c2=O)c2oc(C)cc(=O)c2O)cc1 1848443029 SIBBXVUKWVDNAT-NRFANRHFSA-N 461.474 2.586 0 50 JFAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(F)cc1 783597 RPUPONKYWKGYKA-UHFFFAOYSA-N 494.566 2.776 0 50 JFAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2 1194461 VWFYYQYWJPHOIH-UHFFFAOYSA-N 464.565 2.687 0 50 JFAA O=C(O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1 3142987 PKSVVIHEWLNKEP-UHFFFAOYSA-N 492.396 2.984 0 50 JFAA CN(C[C@@H](O)c1ccccc1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790155 LUFJPKHOMKDPMS-KCWPFWIISA-N 475.520 3.000 0 50 JFAA COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(C(=O)[C@H](C)c1ccccc1)CC2 11791074 YLQKHIPMRKSKEO-GOSISDBHSA-N 461.518 2.797 0 50 JFAA COc1cccc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)c1OC 12036995 UZIUEFAVUBQZIL-AREMUKBSSA-N 488.629 2.844 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)CCC(=O)N(C)C)CC2)c1)Cc1cccs1 12051711 BYMPMGVVKKIUDV-UHFFFAOYSA-N 472.655 2.772 0 50 JFAA COc1ccccc1-n1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c2c(C)cc(C)nc21 12447713 RHBDVZRYRUDGRJ-UHFFFAOYSA-N 458.518 2.798 0 50 JFAA CO[C@H](c1ccccc1)c1nnc(CCC(=O)N2CCN(CCOc3ccccc3)CC2)o1 13596326 YALQSIUDAKFRFY-XMMPIXPASA-N 450.539 2.961 0 50 JFAA CN(C)[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)cc(S(=O)(=O)N3CCSCC3)c2)C1 14537698 FUFJIMVWDGCNLE-OAQYLSRUSA-N 459.637 2.867 0 50 JFAA Cn1cc(CN2C[C@@H](OCc3ccncc3)CN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2=O)cn1 14541918 OYHYZDZUPXAPIM-DEOSSOPVSA-N 489.555 2.774 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cn3ccccc3n1)C2 14731883 MGLPTLYTBDBPIV-UHFFFAOYSA-N 483.576 2.712 0 50 JFAA COCc1c(C(=O)NCCCN2CCCC2=O)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 15003871 UAUJPYRPRRLDFJ-UHFFFAOYSA-N 474.565 2.707 0 50 JFAA COCCCN1C(=O)c2cccc(N3CCN(Cc4cccn4-c4nccs4)CC3)c2C1=O 55253493 MWFYLJZCFFNNOL-UHFFFAOYSA-N 465.579 2.889 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 230469004 MQVIMSHJAAFVPS-NSYGIPOTSA-N 492.576 2.809 0 50 JFAA biogenic Cc1nc(N2CCC[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)C2)nc2cc(S(C)(=O)=O)ccc12 248021903 JDNYTTORGJKXFT-MSOLQXFVSA-N 496.589 2.514 0 50 JFAA CCN1C[C@@H](C(=O)N2CCC(Cc3cn([C@H](C)c4ccccc4F)nn3)(C(=O)O)CC2)CCC1=O 1875355574 NELBHTFDIYRMJV-MSOLQXFVSA-N 485.560 2.521 0 50 JFAA C=CC(=O)N1CCC(C(=O)N2CCCC[C@H]2c2nn(C)cc2I)CC1 2325786936 FEDIKOAKBVBMAE-HNNXBMFYSA-N 456.328 2.503 0 50 JFAA CCc1ccccc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325898078 RIXJKFBOZDIYEJ-HXUWFJFHSA-N 491.548 2.664 0 50 JFAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2 11782566 PXRNUPOYAHJZMF-UHFFFAOYSA-N 483.609 2.961 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc(F)cc2Cl)CC1=O 14543610 XTSORAAQAHHLEY-IBGZPJMESA-N 492.931 2.921 0 50 JFAA O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccncc2)C1 14733292 SHRRNHSTSBQCKQ-XZOQPEGZSA-N 470.589 2.576 0 50 JFAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)COc1ccccc1)CC2 14750043 RYHYNFNOOXLRBR-UHFFFAOYSA-N 451.552 2.643 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 16790556 SKKHXAXXJHVDAF-XOYGFPHKSA-N 492.553 2.732 0 50 JFAA C[C@@H](Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(-c2ccccc2F)no1 20312058 AGUAXKKKNLADKB-GFCCVEGCSA-N 477.290 2.952 0 50 JFAA O=C1OCC2=C1[C@@H](c1ccc(Cl)cc1)NC(=O)N2CC(=O)N1CCN(c2ccccc2)CC1 169757835 DAIWXFQUQRCFBM-JOCHJYFZSA-N 466.925 2.566 0 50 JFAA CC(C)CN1C(=O)N=C(O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229810807 FIEFXDQBBCDLOV-RXFWQSSRSA-N 471.517 2.916 0 50 JFAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)[C@H]4CCCO4)C3)[C@@H]2CCCC(=O)N1 1857741256 KQSWHVSDUXXNLU-LLFXUEIYSA-N 461.647 2.972 0 50 JFAA O=C(CCOc1ccc(Cl)cc1)N1CCO[C@H](Cn2cc([C@@H](O)Cc3ccccc3)nn2)C1 1875333791 LUHPOMOZNGJQIQ-GMAHTHKFSA-N 470.957 2.904 0 50 JFAA CC(C)(C)OC(=O)N1CCCC[C@H]1CCn1cc(C(=O)Nc2nc3ccc(C(N)=O)cc3[nH]2)nn1 1875353268 NSICNBCPNXTAKV-HNNXBMFYSA-N 482.545 2.685 0 50 JFAA Cc1c(C(=O)N=c2ccn(-c3ccc(Cl)cc3-c3nn[nH]n3)[nH]2)nnn1-c1ccc(F)c(F)c1 2325871528 OXCPKTNEIRXKDI-UHFFFAOYSA-N 482.842 2.547 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1Br 645967 UQVPUTNHGCKYGI-UHFFFAOYSA-N 452.374 2.564 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2Cl)cc1 1134176 VMDRWJCLTLKGRT-UHFFFAOYSA-N 463.987 2.563 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(C)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 1317961 YUUQFSHCESDKSE-FQEVSTJZSA-N 462.593 2.983 0 50 JFAA COc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)CC(=O)N(C)C1=O 11784458 NMMRHHMZTXBKHL-QUGAMOGWSA-N 460.534 2.994 0 50 JFAA O=C(Cc1ccccc1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11912854 UUXKHDBUQJXNPX-FNZWTVRRSA-N 480.540 2.628 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)(c2ccccc2OC)C1=O 12244520 YHFXJHAPTGYVHB-MHZLTWQESA-N 496.608 2.769 0 50 JFAA CSCC[C@H]1NC(=O)c2cc(NC(=O)CCCn3cnc4ccccc4c3=O)ccc2NC1=O 206233038 DJNPJQNFPSPQRV-HXUWFJFHSA-N 479.562 2.619 0 50 JFAA COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@@H]23)cc1OC 239415386 UGZMPGJVXRAOPR-FHCQHSFESA-N 574.630 2.524 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 241564208 OSGDALUSAQFRRM-SSQPMERFSA-N 468.708 2.785 0 50 JFAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)NCCn3ccc4ccc(F)cc43)N=C2O)cc1 253535800 FEQPYJHCZGLGAR-HXUWFJFHSA-N 452.486 2.663 0 50 JFAA COc1ncccc1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccs2)CC1 299756940 DXOPMOPDGOIZOI-HXUWFJFHSA-N 454.596 2.738 0 50 JFAA NC(=O)CC[C@@H](C(=O)N[C@@H]1CCCc2c(C(=O)O)cccc21)n1cc(COCc2ccccc2)nn1 1875354435 VUKPMZJXRNXQQJ-PKTZIBPZSA-N 491.548 2.694 0 50 JFAA O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1 778704 OQUCRTJLOGTNPA-UHFFFAOYSA-N 466.592 2.994 0 50 JFAA COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1 2370376 WRYWOYUODUWKBY-UHFFFAOYSA-N 496.570 2.773 0 50 JFAA COc1cc(OC)c(OC)cc1CN1CCC2(CC[C@H](CNC(=O)c3cc(C)nn3C)O2)CC1 12037881 XYAKWIPVNLUBRM-LJQANCHMSA-N 472.586 2.698 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 12152304 CTMUSPXODSYIDD-CUNXSJBXSA-N 477.561 2.921 0 50 JFAA Cc1csc(-c2cc(C(=O)NCCN3CCCCC3)cc(S(=O)(=O)N3CCOCC3)c2)c1 14539201 DSTCDNGPYJBURR-UHFFFAOYSA-N 477.652 2.960 0 50 JFAA CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2nccn2C)C1 14752317 YPWYOXYWUINISU-ZWKOTPCHSA-N 467.536 2.634 0 50 JFAA COc1ccc(CC(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCOCC1 242178855 XBLUMUFHYPZMOE-SLFFLAALSA-N 450.601 2.734 0 50 JFAA C[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n12 390834966 XTJISYZTEMIWJT-HLJXGPBXSA-N 482.359 2.791 0 50 JFAA COCCn1c([C@H](O)c2ccc(Cl)c(F)c2)nnc1N1CCN(c2ncc(C)s2)CC1 1875354588 JWNFSDYJYCJIDQ-QGZVFWFLSA-N 466.970 2.890 0 50 JFAA CCOC(=O)C[C@H](NC(=O)[C@H](C)n1cc(Cn2cc(Cl)cn2)nn1)c1cccc(OC)c1 2325843903 SQOIMZOZROYHBX-LIRRHRJNSA-N 460.922 2.557 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5c(nc4O)CCNC5)no3)CC2)c(C)c1 2325850403 XFEVUGZGWHHILX-UHFFFAOYSA-N 469.567 2.668 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(C(=O)NCC4(c5ccc(Cl)cc5)CCOCC4)cc3C2=O)C(=O)N1 2325886880 MQPBMSVWRALHRT-OAQYLSRUSA-N 495.963 2.579 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 716387 VECZHXMQKNFYAF-AFHVAHMMSA-N 480.542 2.521 0 50 JFAA COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)Cn3nnnc3N)CCCCC2)cc1 718798 WBXCLNZSVKCJTI-UHFFFAOYSA-N 463.542 2.634 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3cnn(C)c3)c2=O)=N1 1003059 SUJXYZUDDBWBGA-WLJFKGHSSA-N 455.543 2.607 0 50 JFAA CC(C)CN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3cnsn3)CC2)C1=O 11787808 JUPBTOVDNSMPCQ-QFIPXVFZSA-N 459.547 2.719 0 50 JFAA COc1cccc(N2CCN(C(=O)Cn3cc(NC(=O)CCC(=O)c4ccccc4)cn3)CC2)c1 12247283 WVQRALHPHGIPTD-UHFFFAOYSA-N 475.549 2.842 0 50 JFAA O=C1C[C@H](C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)c2ccccc21 14732075 ALYYGRUYAODTNW-SFHVURJKSA-N 475.574 2.935 0 50 JFAA COC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C/C(=O)C(C)(C)C 229555625 FEAXHOSBDKURGK-PZDNIIIOSA-N 485.433 2.592 0 50 JFAA COc1cc2c(cc1CN1CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C1)OCCO2 1875242528 WRGBMKCMQDYSST-NRFANRHFSA-N 481.593 2.859 0 50 JFAA Cc1nc(NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c2ccsc2n1 2325897334 UTAOINKFGOUKGC-QGZVFWFLSA-N 492.561 2.705 0 50 JFAA Cc1ccc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C 891832 MGTURRBLUIVDHC-UHFFFAOYSA-N 468.579 2.635 0 50 JFAA C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2890283 CZIJRSMWRCLKEX-HNNXBMFYSA-N 465.959 2.606 0 50 JFAA O=C1C[C@H](C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)c2ccccc2N1 14536759 VSSCIXSBOLMOGY-VWNXMTODSA-N 484.556 2.964 0 50 JFAA CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1 14969666 BAPVEPQWMCLRBK-UHFFFAOYSA-N 479.625 2.920 0 50 JFAA COc1cccc(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCn3ccnc3)C2=O)c1 14984027 KHFZWVZAFGZTMP-SANMLTNESA-N 460.534 2.637 0 50 JFAA COc1ccc(CCN2C(=O)C[C@H](N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1OC 18190744 UXGDUWVETQYTKV-FQEVSTJZSA-N 457.958 2.849 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)C1 19739833 GDCWXJLZVKIVDW-UNMCSNQZSA-N 468.623 2.919 0 50 JFAA CN(CCC(=O)NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1)[C@@H]1CCS(=O)(=O)C1 20601487 QPLUYVJIXHVKRS-MSOLQXFVSA-N 469.028 2.997 0 50 JFAA Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1 169699294 NHXVGMQFCYBLTL-ZWNOBZJWSA-N 465.505 2.922 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239322015 JAZHFDVHOFZQIP-ALUMOEOXSA-N 451.519 2.889 0 50 JFAA O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1 241588512 PDUBPLWHUAFYKU-GUTXKFCHSA-N 498.321 2.814 0 50 JFAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCCN[C@H](c2ccccc2)CC(=O)NCCC1 2356162318 HKHZOWOEGVJFDU-QHCPKHFHSA-N 477.613 2.523 0 50 JFAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1OC 1131753 AXBRRDNXUBWNRT-UHFFFAOYSA-N 473.530 2.941 0 50 JFAA Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1 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480.590 2.852 0 50 JFAA C[C@@H](COC(=O)Cn1c(=O)sc2ccccc21)OC(=O)Cn1c(=O)sc2ccccc21 25558535 VSWNGPBGRROKBP-ZDUSSCGKSA-N 458.517 2.615 0 50 JFAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 222026008 VEVHQZWWHMRTLJ-GXVVCJCISA-N 485.002 2.792 0 50 JFAA O=C1[C@H]2NN=C(C(=O)C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)[C@@H]2C(=O)N1c1cccc(F)c1 245239718 AALUWDMKNUWDCE-MOCCRPNHSA-N 474.330 2.946 0 50 JFAA COC(=O)[C@@H]1C[C@H](NC(=O)Cc2ccc(F)cc2)CN1C1CCN(CCc2ccccc2)CC1 299785786 NRFRXRHBVKSHHR-ZCYQVOJMSA-N 467.585 2.807 0 50 JFAA NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 1787036 CJLLXVSXRKXZMM-AWEZNQCLSA-N 481.814 2.747 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc(C)c1C 2732460 GLQPUSSBFKINCL-HNNXBMFYSA-N 468.601 2.623 0 50 JFAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1 9443818 ZBUCQEBQXULGPK-QFIPXVFZSA-N 476.371 2.572 0 50 JFAA O=C1c2cccc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)c2C(=O)N1CCc1cccc(F)c1 12190987 BGUCCGILSBRBMP-NRFANRHFSA-N 479.552 2.864 0 50 JFAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1 19418721 BGDYWGHYOLNDJU-HSZRJFAPSA-N 490.398 2.962 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1ccc3nsnc3c1)CC2 19836113 LPCSXRWDAQPUMW-UHFFFAOYSA-N 491.573 2.714 0 50 JFAA Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2)C1 49694066 WXGVUXIMTOUZLU-DPCFLFMUSA-N 466.991 2.886 0 50 JFAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(O)(c2ccccc2Cl)CC1 253428196 PJVOFQWHAPZASL-LJQANCHMSA-N 499.416 2.893 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2ccccn2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588739 XWOPAJWUQYTQKQ-QGZVFWFLSA-N 454.479 2.913 0 50 JFAA C[C@]1(C2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)NC(=O)N(Cc2ccsc2)C1=O 299767461 LHRXCALDISNZFV-NTKDMRAZSA-N 466.563 2.672 0 50 JFAA O=C(O)c1ccn(Cc2cn([C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(c5ccccc5)C4)CC3)nn2)n1 1875356306 SVINQJXHZMZMGW-CNNODRBYSA-N 477.569 2.738 0 50 JFAA CC(C)CC(=O)C(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 12099644 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COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C(=O)CC1CCCCC1)CC2 11972558 KTPBQVIFRVRWQA-UHFFFAOYSA-N 484.597 2.735 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 12184078 BUXWOTCLTXCXPZ-HFZDXXHNSA-N 463.534 2.613 0 50 JFAA COc1cc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3OC)c2=O)cc(OC)c1 12446428 YNNWOFBFMKNHNA-UHFFFAOYSA-N 490.516 2.829 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)[C@H](C)Oc1cccc(Cl)c1)CC2 14753296 REPSQQIXTPZYHI-HNNXBMFYSA-N 488.972 2.592 0 50 JFAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2C[C@@H]2CCCN(c3ncccn3)C2)cc1 14981435 PAQHPFUBBMWNOF-IRLDBZIGSA-N 451.571 2.651 0 50 JFAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCN(C(=O)[C@H]1COc3ccccc3C1)C2 20295551 BTXJHWHANHUGCW-OAQYLSRUSA-N 456.546 2.755 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)(c2ccccc2F)C1=O 20910319 MEVCLVNJPBPGER-WBYFNBFHSA-N 493.579 2.717 0 50 JFAA CC(C)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](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 238881713 BDHMULYMCDXLER-KTUOECQISA-N 499.614 2.804 0 50 JFAA COC(=O)c1ccc(-c2ccc(C(=O)N3CCO[C@@H](Cn4cc(C[C@@H](O)C5CC5)nn4)C3)cc2)cc1 1875360574 IWTOCAZAGTWTKY-JWQCQUIFSA-N 490.560 2.586 0 50 JFAA Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2Cl)n(C)c1=O 677973 JRICKMKBJFAAGX-UHFFFAOYSA-N 458.833 2.796 0 50 JFAA biogenic CCC[C@@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12163955 YOWKIEXUKBUBQP-ZBLYBZFDSA-N 498.624 2.771 0 50 JFAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2snnc2C)C3)cc1 14744418 UHMPFRJQSJBGHW-UHFFFAOYSA-N 480.594 2.971 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)n(C)n1 14745916 LQPXNSKKTOMTFO-SFHVURJKSA-N 468.476 2.905 0 50 JFAA COc1ccc(C(=O)[C@H](NCCn2c(CO)nc3ccccc32)c2oc(C)cc(=O)c2O)cc1 1776111320 OMBHTWFMOPXHLZ-QFIPXVFZSA-N 463.490 2.718 0 50 JFAA O=C(NC[C@@H](NC(=O)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2)C1CC1)c1occc1CN1CCOCC1 2325839177 LCWIZLXDWGNBSF-QSGNWFJVSA-N 463.578 2.930 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)C1=O 11963272 ZKIMYOIBQHRUCV-HOFKKMOUSA-N 495.551 2.548 0 50 JFAA CCC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCCOC)C2=O)C1 11971186 OXQIIWJHNSAKAP-OSPHWJPCSA-N 462.974 2.981 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN([C@@H](C)Cc2ccc(O)c(OC)c2)CC3)CC1 11997550 KMSQDEMPCWLJJH-ICSRJNTNSA-N 459.587 2.735 0 50 JFAA COC(=O)c1ccc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)cc1 12190413 CKCHTWYBCFRMSI-SANMLTNESA-N 486.613 2.614 0 50 JFAA O=C(c1ccc(N2CCC(NCCc3nnc(-c4ccccc4)[nH]3)CC2)cc1)N1CCOCC1 12210984 IZWMSXNSCLVAGL-UHFFFAOYSA-N 460.582 2.745 0 50 JFAA COc1ccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CC3CC3)C2)cc1OC 14530552 SCCAJLSHDGHPFT-UHFFFAOYSA-N 475.549 2.834 0 50 JFAA Cc1cnc(CNC(=O)c2cc(-c3ccc(C)s3)cc(S(=O)(=O)N3CCOCC3)c2)cn1 14744721 PTXFSAUKVDFKES-UHFFFAOYSA-N 472.592 2.773 0 50 JFAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCC(N5CCOCC5)CC4)c3C)ncc1CC2 15001331 VHEPFOLITKMWGQ-UHFFFAOYSA-N 488.592 2.682 0 50 JFAA COc1cc(Cl)c(CN2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1OC 23128768 RBRPQIBNZCDTLA-ZHRRBRCNSA-N 492.020 2.857 0 50 JFAA Cc1c[nH]c2ncc(C(=O)N3CC4(CC4)C[C@H]3CNC(=O)c3cccc4c3NC(=O)CO4)cc12 1875361533 UVJIEFALANLSID-INIZCTEOSA-N 459.506 2.627 0 50 JFAA O=C(C[S@](=O)Cc1ccc(Br)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819497 GSXCVAQNIVVLAG-MUUNZHRXSA-N 467.360 2.822 0 50 JFAA CN(C)S(=O)(=O)c1ccc(CCS(=O)(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1 2325820414 UMIMOTPVOYCQSW-UAPYVXQJSA-N 457.017 2.998 0 50 JFAA CNC(=O)C[C@H]1CCN(C(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2C)C1 2332239426 SJCMIDLZBUHLCX-HXUWFJFHSA-N 487.622 2.882 0 50 JFAA COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1 8661044 WTBSOMGDSHLYLO-AWEZNQCLSA-N 472.548 2.944 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCN(c4ccccc4)C(=O)C3)CC(=O)N(C3CCCC3)C2=O)c1 12038376 RKNYZWAGUNKGKL-NDEPHWFRSA-N 489.572 2.900 0 50 JFAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1 12468762 ZDAYBSLVLDJDCY-WMZOPIPTSA-N 453.465 2.614 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCc4cc(C)no4)CC3)cc2)CC1 12470676 RRZFOSDXUKZGEN-UHFFFAOYSA-N 455.559 2.656 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 14748350 BMQXZAZSJSLSGQ-UHFFFAOYSA-N 490.608 2.846 0 50 JFAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N2CCC(N4CCOCC4)CC2)C3)c1 14991912 QXXZMXNYMFJFJF-GOSISDBHSA-N 482.606 2.772 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cccs1 19911928 RFYQCUDALYPNGI-VOMPUTFMSA-N 468.556 2.785 0 50 JFAA Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)nn2)n1 72446673 VVOQGTSGBAJZNZ-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA Cn1ccnc1CN1CCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 299779518 SCUJOSRNWYXKGN-SANMLTNESA-N 498.027 2.747 0 50 JFAA COc1ccnc(COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccc(C(C)(C)C)cc2)c1 1875332735 IBPJPVONTCKUIR-FQEVSTJZSA-N 462.568 2.664 0 50 JFAA O=C(c1cc2ccccc2cc1Cl)N1CCN(S(=O)(=O)c2ccccc2-c2nn[nH]n2)CC1 2325871659 UGWHUVHRJXIFQY-UHFFFAOYSA-N 482.953 2.820 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1 627820 GXGSGJCJKMEHBV-AFHVAHMMSA-N 478.526 2.536 0 50 JFAA CCc1nnc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)s1 9128993 QYDNUTICRAVQAU-UHFFFAOYSA-N 458.573 2.597 0 50 JFAA O=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9499394 UWPSDYPXTVAUSM-UHFFFAOYSA-N 460.291 2.962 0 50 JFAA COc1cccc(CO[C@H]2CN(C(=O)CSc3nnc(C)s3)CC(=O)N(CC(C)C)C2)c1 14540655 GFZLLFXUYDRFAL-LJQANCHMSA-N 478.640 2.859 0 50 JFAA Cn1cc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2=O)cn1 14542166 RGKFWPWESVONQL-OAQYLSRUSA-N 487.482 2.904 0 50 JFAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)N1 14880843 PUKDNVQXGKXHRV-AREMUKBSSA-N 459.502 2.856 0 50 JFAA Cc1ccc(-n2c(SCC(=O)NCc3nc4ccccc4n3C)nc3c(=O)[nH]cnc32)cc1 20394328 QFUGATNEFPGNDG-UHFFFAOYSA-N 459.535 2.712 0 50 JFAA O=C(O)c1ccccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O 148642319 POLJNARIJSROOS-UHFFFAOYSA-N 452.488 2.893 0 50 JFAA in-vitro CSc1nnnn1-c1cccc(NC(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)c1 2325871562 QFDABEPCBSPCDM-UHFFFAOYSA-N 465.539 2.573 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCCOc3c(cccc3OC)C2)(c2ccccc2OC)C1=O 14990620 HJBAKJPXJHUINK-HHHXNRCGSA-N 496.560 2.548 0 50 JFAA COc1cc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)cc2c1OCO2 15007026 VIDSSMBRSCJEFD-FQEVSTJZSA-N 492.580 2.986 0 50 JFAA CC(C)CN1C(=O)N=C(O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229810800 FIEFXDQBBCDLOV-FNZWTVRRSA-N 471.517 2.916 0 50 JFAA Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccccc1OCC(=O)NC[C@@H]1CCCO1 1776002155 DBOYSHPZNJTWDY-NRFANRHFSA-N 456.587 2.689 0 50 JFAA Cc1ccc2c(c1)C(=O)NCCN(Cc1cc3c(cc1Cl)OCO3)CCCC(=O)NCCO2 1857713428 IKJCLQPGSMOABX-UHFFFAOYSA-N 473.957 2.898 0 50 JFAA O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1)/N=c1/sccn1Cc1cccc2ccccc12 1875309161 VIZGAEPNBFXYQB-MTNNEWNJSA-N 461.543 2.731 0 50 JFAA Cc1cc(C)n(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)n4nc(C)cc4C)ccc2-3)n1 1190647 RTHNMGDWHHYXGT-UHFFFAOYSA-N 496.570 2.999 0 50 JFAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCCOCCO 1895741 OHTKCEVLZLZANK-UHFFFAOYSA-N 459.593 2.543 0 50 JFAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 8455083 OINVASZGWXNRLB-RQLGBQGVSA-N 469.570 2.916 0 50 JFAA CN(C[C@H](O)c1ccccc1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790158 LUFJPKHOMKDPMS-WNCULLNHSA-N 475.520 3.000 0 50 JFAA CCC(CC)CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc2ccccc2n1 12136008 YGIAHMZIIFLSQT-OFNKIYASSA-N 464.570 2.981 0 50 JFAA CCS(=O)(=O)Nc1cc(C(=O)NCCc2cnccn2)c2c(c1)nc(-c1ccccc1)n2C 12151528 DPUJWDADIJSCDO-UHFFFAOYSA-N 464.551 2.764 0 50 JFAA O=C1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)C[C@H](OCc2cccnc2)CN1CC1CCOCC1 14530418 XVLXDMFSVKTZPN-DSNGMDLFSA-N 463.578 2.868 0 50 JFAA COc1ccc(/C=C/CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1 14992232 QAUOQYVKUMSGQD-NSCUHMNNSA-N 463.557 2.899 0 50 JFAA COc1ccc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)c(OC)c1 14993332 XPCMAUQWVLKOKH-SFHVURJKSA-N 498.605 2.892 0 50 JFAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc2nnnn2-c2ccccc2)c2ccccc21 263588408 TVHUWMFEVMXUMY-FQEVSTJZSA-N 475.553 2.906 0 50 JFAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc(=N)[nH]c4)C3)[C@@H]2CCCC(=O)N1 1857740872 QOMSPOXRRHIOCL-FUOIXIIKSA-N 483.657 2.914 0 50 JFAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc4nc(O)oc4c3)no2)CC1 2325850300 UHIGUEOYHQCHOL-UHFFFAOYSA-N 484.490 2.938 0 50 JFAA Cn1cc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(O)nc1=O 2325872922 RSHONRFIHYIJEN-UHFFFAOYSA-N 462.384 2.775 0 50 JFAA CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc2nc(C)n([C@H]3CCC(=O)NC3=O)c(=O)c12 2325898386 ABKFRSUQQFPSBH-VXKWHMMOSA-N 499.527 2.585 0 50 JFAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 4102187 UIOFUWFRIANQPC-JKIFEVAISA-N 453.879 2.688 0 50 JFAA biogenic,world COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)CSc4ccncc4)CC3)C2=O)cc1 11790208 SFFMSADXSNYFCB-RUZDIDTESA-N 482.606 2.974 0 50 JFAA O=C1CC[C@H](C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)N1 11871974 KKBHQSPUBDORHB-XMMPIXPASA-N 463.578 2.867 0 50 JFAA Cc1cccc(CNc2cc(C(=O)N3CCCN(C)CC3)cc(S(=O)(=O)NC(C)(C)C)c2)n1 14732431 HGCYSYUBLCLSBG-UHFFFAOYSA-N 473.643 2.857 0 50 JFAA CC(=O)N1CCC[C@H]1C(=O)N1CCOc2ccc(CN3CCN(C)C[C@@H]3c3ccccc3)cc2C1 23339567 LTPYUGXGBQPFLL-IZZNHLLZSA-N 476.621 2.907 0 50 JFAA Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H](NCC1(N3CCOCC3)CCCC1)C2 23353606 LSZRXVBUPKDSGI-HXUWFJFHSA-N 469.605 2.581 0 50 JFAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2ccc3c(c2)CCC3)CC1 95396979 QLZOMMMZOUPRJG-DEOSSOPVSA-N 499.611 2.982 0 50 JFAA Cn1c(=O)c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c(O)c2ccccc21 100551396 MHFZZJGIRLIWTN-UHFFFAOYSA-N 452.470 2.929 0 50 JFAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 245327706 PQBZPXSNEYDBOO-KOVHZAEASA-N 474.344 2.603 0 50 JFAA COc1ccccc1CN1C(=O)N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C1=O 409415296 ZIEKDMFODVATIT-YVIDDRJESA-N 492.620 2.927 0 50 JFAA C[C@H]1CCc2c(sc3nc(CCC(=O)NCc4cccc([C@]5(C)NC(=O)NC5=O)c4)nc(O)c23)C1 1318181665 WYWNDCQGUYXQNW-CANCMXDXSA-N 493.589 2.825 0 50 JFAA O=C(CCn1cc(Br)c(O)nc1=O)Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2 2325860404 HOQVWMPJHYPFRS-UHFFFAOYSA-N 497.349 2.872 0 50 JFAA COC(=O)C[C@@H](NC(=O)C1CCN(c2cc(O)ncn2)CC1)c1cccc(Br)c1 2325862131 KDOPOTRIOBJKGZ-MRXNPFEDSA-N 463.332 2.582 0 50 JFAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O 12199233 CXURGHYVEDZWGH-UHFFFAOYSA-N 484.622 2.838 0 50 JFAA C[C@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)c1ccc(Br)cc1 13829431 XXZGNAZRWCBSBK-HUTHGQBESA-N 454.217 2.506 0 50 JFAA Cc1ccccc1Cc1c(C(=O)N[C@H]2CCCCNC2=O)c(=O)cc(C)n1Cc1ccccn1 14880116 IMAWXYDTRVLDNP-QFIPXVFZSA-N 458.562 2.898 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N[C@H](C)CO)c1 14993187 JIMIMNQBMQHIFC-GOSISDBHSA-N 467.566 2.636 0 50 JFAA CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2cccs2)S1 16393187 JWAUOKWFJJYEMK-JICACKBISA-N 474.585 2.608 0 50 JFAA O=S(=O)(c1ccc(NC(=S)NCc2cccc(Br)c2)cc1)N1CCOCC1 20436876 BKZZNYFXMIUHES-UHFFFAOYSA-N 470.414 2.957 0 50 JFAA COc1ccc(CCNC(=O)CN2C(=O)N[C@@H](c3ccccc3Cl)C3=C2COC3=O)cc1OC 169758008 FPRRQGFXKQHDQC-QFIPXVFZSA-N 485.924 2.593 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H]1NC(=O)N(Cc2ccccc2)C1=O 409415290 ZBYYTIDQSBSCBV-ZRBLBEILSA-N 470.614 2.627 0 50 JFAA Cc1cc(C(=O)NC[C@@H]2C[C@H]2C(F)F)ccc1S(=O)(=O)NC(=O)CN(C)c1ccccc1 1875342161 ARVDTKKCTQLNSQ-FUHWJXTLSA-N 465.522 2.567 0 50 JFAA NC(=O)c1ncn2c(-c3ccco3)cc(C(=O)N3CCc4c(ncn4-c4ccc(F)cc4)C3)nc12 1875350741 YYWKACGLPRAKLQ-UHFFFAOYSA-N 471.452 2.612 0 50 JFAA COc1ccc(-n2cc(C[C@@]3(C(=O)O)CCCN3C(=O)c3cn(C(C)C)nc3C)nn2)cc1 1875356004 QUMSKSYAQWPSJL-HSZRJFAPSA-N 452.515 2.664 0 50 JFAA O=C(NCc1noc(C2CC2)n1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 2325850199 OUMWMWOMAUOLCQ-UHFFFAOYSA-N 466.563 2.986 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC 1217142 QVEDJAHMMOYUMC-QCHPHUCNSA-N 494.569 2.824 0 50 JFAA COCCN(C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)C(C)C 11785473 VEBUGWYEZNNAEP-AREMUKBSSA-N 467.566 2.821 0 50 JFAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)[C@H]1Cc3ccccc3O1)C2 14741940 DSLLGCYHWRHSEF-HSZRJFAPSA-N 460.534 2.730 0 50 JFAA Cc1nonc1C(=O)N1CC(=O)N(CCc2ccccc2)C[C@@H](OCc2cccc(F)c2)C1 14746139 HTFWYFYYGAUSEZ-OAQYLSRUSA-N 452.486 2.630 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2nc(-c3ccco3)no2)c2c(O)nc3ccccn3c2=O)cc1 2049513502 NVEZZWFJDSIBPP-QGZVFWFLSA-N 487.472 2.890 0 50 JFAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)C[C@H](c1ccccc1)c1ccco1)CC2 14991425 HIALVJIBEVMFFE-NHCUHLMSSA-N 468.550 2.831 0 50 JFAA O=C1CC[C@](CCC(=O)N2CCN(c3ncnc4ccccc34)CC2)(Cc2ccc3c(c2)OCO3)N1 14995627 IHCUVQIYOWXFMW-MHZLTWQESA-N 487.560 2.679 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccs1 15220100 LCJXPDABNGJTRC-VOMPUTFMSA-N 470.572 2.877 0 50 JFAA COC(=O)C[C@@H](c1ccc(C)o1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225411873 IFXJDPXZMUAPBH-AOIWGVFYSA-N 480.517 2.723 0 50 JFAA biogenic CC(=O)O[C@@]12C[C@@H]3[C@@H]([C@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 252320668 KGCLMHWKCYITGG-VNJWDKDLSA-N 498.580 2.526 0 50 JFAA biogenic COc1ccc(CN2CCC(NC(=O)CC3(Cn4cnnn4)CCCCC3)CC2)cc1OC 952964169 QSDMIHZFILCETM-UHFFFAOYSA-N 456.591 2.812 0 50 JFAA O=C(N[C@@H]1CCCN(c2ccc(Br)cc2)C1=O)c1ccc(=O)n(-c2ccccc2)n1 1857530290 XRFWOORKMJFBBQ-LJQANCHMSA-N 467.323 2.920 0 50 JFAA COC[C@@H]1CCN1C(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 1875362035 MXVCHUBSLTZVJZ-QFIPXVFZSA-N 470.591 2.859 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@]4(Cc5ccc(Cl)cc5)CCOC4)ccc3C2=O)C(=O)N1 2325897734 GFPCODBAVKKPJL-CPJSRVTESA-N 496.951 2.624 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 631321 OEIRDLQGWARMEU-CNSVBDKNSA-N 452.507 2.946 0 50 JFAA CSCCCNc1cc(C(=O)NCCCn2ccnc2)cc(S(=O)(=O)N2CCCC2)c1 14748840 XYRZIWKENWHZCZ-UHFFFAOYSA-N 465.645 2.653 0 50 JFAA COc1cccc(OC[C@H](O)CN2C(=O)CC[C@@H]2CCNCc2cc3c(cc2Cl)OCO3)c1 14978553 XOJJWKYVRAKRKD-QZTJIDSGSA-N 476.957 2.988 0 50 JFAA OCCN1CCN(Cc2ccc3c(c2)CN(Cc2cc4c(cc2Cl)OCO4)CCO3)CC1 19224625 LNZQXVPGGONINF-UHFFFAOYSA-N 459.974 2.573 0 50 JFAA COCCc1ccc(OC[C@@H](O)CN(C[C@@H](O)COc2ccc(CCOC)cc2)C(C)C)cc1 22063142 FPFJXNCXQDHWGC-PLQXJYEYSA-N 475.626 2.954 0 50 JFAA in-vitro COC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@@]12C 253595937 LGILGNKVRXMEMW-SZAVVFFRSA-N 466.571 2.523 0 50 JFAA CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@@]12C(=O)N1c3c(cccc32)[C@H](C)CC1(C)C 1460217 BLRHOSLFJBCGSC-XELLLNAOSA-N 450.491 2.993 0 50 JFAA biogenic COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)c(OC)c1 9775924 RKILEUNFWRZUTJ-UHFFFAOYSA-N 486.528 2.791 0 50 JFAA CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 9892625 SEJNIOZAMKEUHS-UHFFFAOYSA-N 487.416 2.652 0 50 JFAA CCC[C@]1(C2CCN(C(=O)/C=C/c3ccccn3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12246984 MACHVWYNGKTXRH-HHGNVERRSA-N 467.614 2.908 0 50 JFAA CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(CCc3ccncc3)CC2)c(Cl)cc1Cl 12413969 INJQBVPCIJBTFL-UHFFFAOYSA-N 471.410 2.639 0 50 JFAA COc1cc(CO[C@@H]2CN(C(=O)CSc3ccccn3)CC(=O)N(C(C)C)C2)cc(OC)c1 14533318 YERQJGZHWICFAZ-OAQYLSRUSA-N 473.595 2.856 0 50 JFAA CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]21 239338706 KZOLWLNXXNOVAL-UHASWMHNSA-N 614.607 2.978 0 50 JFAA COc1cccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 239433186 XIFSVJBSGJOGLU-WBNGOHOVSA-N 459.498 2.840 0 50 JFAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(c(C)o1)C(=O)N[C@@H](C)c1nc(cs1)C(=O)N[C@@H]2C 2332925105 UXWCGHYMSICZAT-HLTSFMKQSA-N 458.500 2.522 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)c1 2857567 ZNGJOZMKSJKAMC-UHFFFAOYSA-N 462.524 2.788 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(c2ccccc2C)C1=O 11881159 POXYTOJGKSDDSP-ABYGYWHVSA-N 492.616 2.870 0 50 JFAA COc1cccc(OC[C@@H](O)CNC(=O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)c1 12439871 BXKOXHHLBSKPNS-INIZCTEOSA-N 450.417 2.524 0 50 JFAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NC[C@H]3COc4ccccc4O3)c2=O)CC1 14952838 IGQZJDLQLYJWMY-SFHVURJKSA-N 453.539 2.871 0 50 JFAA CN1CCC[C@H](C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)C1 14991843 NGQHWXKUHNTCNL-QHCPKHFHSA-N 484.648 2.908 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 14995466 OYGXPXABCSPIBQ-AMGIVPHBSA-N 476.577 2.797 0 50 JFAA Cc1ccc(OCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)c(=O)cc(C)n2CCN2CCOCC2)cc1 15008702 FJIINNBJXLJOIK-SZPZYZBQSA-N 483.609 2.626 0 50 JFAA O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 18214023 ZEOQANGRIIDRFO-UHFFFAOYSA-N 457.596 2.623 0 50 JFAA O=C([C@@H]1CCCCN1Cc1ccccc1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 22909999 PWBFIHMOEBOQAD-MHZLTWQESA-N 492.664 2.572 0 50 JFAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 253615015 RFDAIACWWDREDC-WDSZWLFVSA-N 465.631 2.565 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(Cc2ccccc2)C1=O 409415289 ZBYYTIDQSBSCBV-YTFSRNRJSA-N 470.614 2.627 0 50 JFAA O=C1CCOC2(CCN(C(=O)c3cnc4cccnn34)CC2)CN1Cc1ccc(Cl)s1 1857721485 QTTCKLJYPOSJPA-UHFFFAOYSA-N 459.959 2.868 0 50 JFAA NC(=O)c1cccc(C(=O)N(Cc2ccccn2)[C@@H]2CCCN(C(=O)c3cccc(O)c3)CC2)n1 1875343144 DTDSSLABKYCHCW-HXUWFJFHSA-N 473.533 2.618 0 50 JFAA Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(=NCc2ccc(S(N)(=O)=O)cc2)[nH]1 1875377742 MKXAPJAJZRQNMB-UHFFFAOYSA-N 481.504 2.846 0 50 JFAA Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 953337 GXRRSYPWMFVBBN-UHFFFAOYSA-N 454.552 2.524 0 50 JFAA COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1OC 1070825 DKKWXUPETQSPNS-UHFFFAOYSA-N 483.956 2.807 0 50 JFAA COc1ccc(CCC(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)cc1OC 14987008 FJHPQDLWTJAGSP-UHFFFAOYSA-N 481.593 2.722 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cnn(C)c2C)n2c(s/c(=C/c3ccccc3)c2=O)=N1 20602244 GQVOGQRAQOPOTF-YJADQXIJSA-N 469.570 2.916 0 50 JFAA COC(=O)C[C@@H](c1ccsc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225415728 QWDBKCCOHAZDKH-AYBZRNKSSA-N 482.558 2.883 0 50 JFAA biogenic O=C(NC1(c2ccc(F)cc2)CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 253428777 RHDHSJFJMGIJRF-IBGZPJMESA-N 482.961 2.691 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 650112 BIEFOHSIEWCUHZ-YJADQXIJSA-N 469.570 2.916 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3cc(CC(C)C)n[nH]3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789285 IKSVBGVXVZPFDN-DVECYGJZSA-N 459.591 2.730 0 50 JFAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)CN1CCCCC1)CC2 11840460 SPXSWNSTRFGCBB-UHFFFAOYSA-N 481.593 2.517 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C[C@@H]1CC=CCC1)CC2 12036641 AKIRNNHAVYFEMO-LJQANCHMSA-N 454.571 2.594 0 50 JFAA Cc1cc(C)n([C@@H](C)C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)c3cccs3)C2)n1 12149371 LJNZFAWVMYDNGD-KRWDZBQOSA-N 473.624 2.889 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C)c1C)c(=O)n2Cc1ccco1 12462910 XVNMKSMHKQWEFS-UHFFFAOYSA-N 476.489 2.550 0 50 JFAA CSc1ccccc1C(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCC2CC2)C1 14532968 UIMYPCKSDJKRKW-LJQANCHMSA-N 459.612 2.501 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1cccc(F)c1F)CC2 14880292 AFBOKLYYSOMJQU-UHFFFAOYSA-N 497.498 2.557 0 50 JFAA CCOC(=O)c1ccc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)cc1 20168937 OQOLOHMJBQABTQ-UHFFFAOYSA-N 472.501 2.980 0 50 JFAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1 20310829 BMXMQLPSHLRQEF-UHFFFAOYSA-N 466.563 2.662 0 50 JFAA COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O 22341592 ZMHZHJLSFKBHCY-XDHOZWIPSA-N 494.529 2.874 0 50 JFAA Cn1nc(C(=O)N2CCN(Cc3nnn4c3CO[C@H](c3cccc(F)c3)C4)CC2)c2ccccc21 263618250 RYMNCWIHXHNIEP-QHCPKHFHSA-N 475.528 2.533 0 50 JFAA O=C(c1cn2ccccc2n1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299756535 DLZKEEVSCOVSRW-JOCHJYFZSA-N 457.578 2.921 0 50 JFAA O=C(CCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc2[nH]ccc12 1860333114 BGYNRNCHKGFSNQ-UHFFFAOYSA-N 472.542 2.949 0 50 JFAA NC(=O)C1CCN(c2ncccc2CN2C(=O)CN(Cc3ccc(C(F)(F)F)cc3)C2=O)CC1 1875320273 NPUXRCUOJMGQEH-UHFFFAOYSA-N 475.471 2.767 0 50 JFAA O=C(O)c1ccc(-c2cn(C[C@@H]3CCN(C(=O)[C@H]4Cc5cc(F)cc(F)c5O4)C3)nn2)cc1 1875357048 ZCTLGRWOPHKIRJ-ZUOKHONESA-N 454.433 2.774 0 50 JFAA Cc1c(C(=O)N2CCCC[C@@H]2CCO)sc2ncnc(N3CCC(N4CCOCC4)CC3)c12 20455206 YFATZCIIBBQZAW-LJQANCHMSA-N 473.643 2.678 0 50 JFAA O=C(N[C@H](N1CCOCC1)C(Br)(Br)Br)c1ccccc1 22204343 SBFVBDAIBAHHNW-GFCCVEGCSA-N 470.987 2.913 0 50 JFAA CCCc1nn(C)c2c(S)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 38403603 LJUBVCQVNMLSTQ-UHFFFAOYSA-N 490.655 2.606 0 50 JFAA in-vitro CC[C@@H]1CN(CCC(=O)NC[C@@H](c2cccnc2)N2CCOCC2)Cc2cc(OC)ccc2O1 39537794 YDSYREAEVCCSMA-VWNXMTODSA-N 468.598 2.643 0 50 JFAA C[C@]1(c2cccc(CNC(=O)N3CCO[C@H](c4ccc(Br)cc4)C3)c2)NC(=O)NC1=O 1318310109 CTLFCNIASACWAO-PGRDOPGGSA-N 487.354 2.787 0 50 JFAA O=C(Cc1cccc(F)c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11785660 PCEXDFRAWRAJAW-HFZDXXHNSA-N 480.540 2.628 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)Cc2ccccc2F)CC3)c1 11999462 PXZMPAABDBLFCH-UHFFFAOYSA-N 493.535 2.562 0 50 JFAA CC(C)CC[C@]1(C2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)NC(=O)N(CCN(C)C)C1=O 12201442 ULDRBGMICIEPHA-AREMUKBSSA-N 486.613 2.598 0 50 JFAA CCN(CC)C(=O)CN1CCc2c(c(C(=O)NCCCc3ccccc3)nn2Cc2ccncc2)C1 14752239 DHNUPHGDIPEREK-UHFFFAOYSA-N 488.636 2.916 0 50 JFAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)[C@@H](OC)c1ccccc1)CC2 14980657 BHLCAGXWYFRMNT-QHCPKHFHSA-N 454.523 2.729 0 50 JFAA CC(C)c1cc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@@H]4CCOC4)C3=O)CC2)[nH]n1 299760834 RLYAKOPXYOQBCZ-IBVKSMDESA-N 497.571 2.847 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)C1=O 299782198 FQXAAWGETWZXBM-FQRUVTKNSA-N 470.589 2.815 0 50 JFAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 12199455 WYAUMHMUJXIIJV-UHFFFAOYSA-N 472.589 2.845 0 50 JFAA CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(F)c(F)c3)c2C(=O)OC)C1 12512821 OIBQIUXDTJIIAZ-UHFFFAOYSA-N 472.535 2.976 0 50 JFAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 239247998 XVLQOVRSYDPPQA-QZNHQWIBSA-N 473.787 2.624 0 50 JFAA NC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2cccc3c2n(c1=O)CCC3 253408962 LGENAEXHONPUQE-IBGZPJMESA-N 463.534 2.600 0 50 JFAA biogenic Cc1ccc(-n2cnnc2SCC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1Cl 829883231 MGLIMPJQKHEQLD-UHFFFAOYSA-N 494.982 2.907 0 50 JFAA O=C(Cn1ccccc1=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857696516 DXBRGVQNPTUMRJ-JOCHJYFZSA-N 451.567 2.863 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCCC[C@@H]4c4nc5ccccc5o4)ccc3C2=O)C(=O)N1 2325896232 UNXHXQSGMZPRQP-VQTJNVASSA-N 472.501 2.956 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789554 POPCSXIKUOEBRN-MZNJEOGPSA-N 453.543 2.685 0 50 JFAA C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4cccn4C)n3C)c2C(N)=O)C1 13325418 JMLPTMDYWUTVMF-GFCCVEGCSA-N 458.613 2.760 0 50 JFAA Cc1cccc(N2CCN([C@@H]3CCc4c(c(C(=O)N5CCSCC5)nn4C)C3)CC2)c1C 14530425 PXRBSCIAUTTWNT-HXUWFJFHSA-N 453.656 2.905 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3cccc(OC)c3OC)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14881946 QPABMSPMWPMGQH-AVRWGWEMSA-N 473.570 2.826 0 50 JFAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1 19418719 BGDYWGHYOLNDJU-QHCPKHFHSA-N 490.398 2.962 0 50 JFAA COc1cccc(OC[C@@H](O)CNC(=O)c2ccc(-c3ccccc3)nc2N2CCOCC2)c1 20599489 CZKCYZMSQJRNIL-FQEVSTJZSA-N 463.534 2.764 0 50 JFAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cnn(C(F)F)c1 20602715 YRMWHLKELHHIRE-UHFFFAOYSA-N 469.514 2.945 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccccc3F)CC2)C1=O 299759875 OJWIFPLJPPLWKD-AREMUKBSSA-N 484.547 2.912 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cc(C)n(C)n3)C[C@@H]21 1875242539 SKDHCZYCSDARPY-AZUAARDMSA-N 476.533 2.906 0 50 JFAA Cn1cc([C@@H]2C[C@@H](C(=O)O)CN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)C2)cn1 1875318432 PGTULOMTUIJZKG-ZIAGYGMSSA-N 483.575 2.637 0 50 JFAA CCOC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)sc2c1CCCC2 1064298 FFLJQLOTMZJICI-UHFFFAOYSA-N 480.564 2.937 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2cccc(Cl)c2)cc1 1152658 SKUUHJDXJKOKKP-UHFFFAOYSA-N 463.987 2.563 0 50 JFAA COc1ccc(CCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC 2173274 ZQMJAXRKTMSGJM-UHFFFAOYSA-N 471.373 2.591 0 50 JFAA COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4CCCCC4)cc3)C2)cc1 4196014 HUBOBAVFAQXFDN-FQEVSTJZSA-N 465.550 2.756 0 50 JFAA Cc1cccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)c1 9427501 SOSUPIPCBVUAQY-OAHLLOKOSA-N 462.593 2.870 0 50 JFAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9601610 JKFZSHOGBXOWOS-UHFFFAOYSA-N 478.622 2.977 0 50 JFAA COc1ccc(CNC(=O)c2sc3ncnc(NC[C@@H]4CCS(=O)(=O)C4)c3c2C)cc1 11910494 AOBSJPJYZKSROC-HNNXBMFYSA-N 460.581 2.785 0 50 JFAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)CCc1nc3ccccc3[nH]1)CC2 14751251 LLEKFTMQGVBIPW-UHFFFAOYSA-N 466.586 2.699 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3ccccc3N(C)C)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14884850 HSRBKHGCKDLVEU-KBMIEXCESA-N 456.587 2.875 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCCC[C@H]4C)C3)c2C1=O 14974827 KUKKVISUUCLARB-WBVHZDCISA-N 451.527 2.792 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)[C@@H](C)c2nccs2)(c2ccccc2OC)C1=O 14993509 VNSVGZBYIZLZGZ-HJPURHCSSA-N 459.568 2.795 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 20905985 KWPIJADYGSQLQK-GBXCKJPGSA-N 483.609 2.931 0 50 JFAA COc1cccc2c1O[C@@H](C(=O)N(Cc1cn(CCn3ccc(C(=O)O)c3C)nn1)C1CCC1)C2 1875355313 GRRXYBNJTSVFFI-JOCHJYFZSA-N 479.537 2.680 0 50 JFAA CCC(=O)N1CC[C@H](Nc2ncc(S(=O)(=O)N[C@@]3(C)CCc4ccccc43)cc2OC)C1 2325823312 NKHVVKBVNSMUIZ-SBUREZEXSA-N 458.584 2.653 0 50 JFAA Cc1ccc(OCC(=O)NS(=O)(=O)c2c(Cl)nc3sccn23)c2c1[C@@H](C)CC2=O 2325866118 AKCURQGLMDHCQE-JTQLQIEISA-N 453.929 2.931 0 50 JFAA Cc1nnc(SCC(=O)Nc2cccc(NC(=O)CSc3nnc(C)s3)n2)s1 9861265 VOVULAKGYZTZLL-UHFFFAOYSA-N 453.600 2.863 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCc2cn3cc(C)ccc3n2)c1=O 11784785 GUMXAOCFVFGSHJ-UHFFFAOYSA-N 457.534 2.727 0 50 JFAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2 11815014 DMBJWEREVBVSAA-UHFFFAOYSA-N 475.536 2.836 0 50 JFAA Cc1nc(N2CCC[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)C2)nc2cc(S(C)(=O)=O)ccc12 12036488 JDNYTTORGJKXFT-ZWKOTPCHSA-N 496.589 2.514 0 50 JFAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CO)cnc2n1Cc1ccccc1 14539384 LUTUCAXCYMPWLP-DNVCBOLYSA-N 452.511 2.781 0 50 JFAA Cc1ccc(CN2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)o1 14740935 OMKSCIMLXXQACH-UHFFFAOYSA-N 461.566 2.548 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCn4nc(C)cc4C)CC3)cc2)CC1 14992344 VXUINGOXIOJROO-UHFFFAOYSA-N 482.629 2.673 0 50 JFAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H]1CCCO1 15006058 LRXFVIODEVEYDF-QHCPKHFHSA-N 468.550 2.948 0 50 JFAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 15919225 RXTYFMRSSWDZPZ-IBGZPJMESA-N 475.586 2.892 0 50 JFAA C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 238901049 KQQXTKGPLZUWRC-SORZYCEUSA-N 482.577 2.709 0 50 JFAA biogenic O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 252518135 ACQVMOWDEFAVSV-HXUWFJFHSA-N 459.506 2.679 0 50 JFAA COc1ccc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cc3c(cc2O)OCO3)cc1 824654634 OQLQEYGPRSAKEW-CTNGQTDRSA-N 462.502 2.864 0 50 JFAA biogenic O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 1318165921 IRLXUAXVIJZFIX-QHCPKHFHSA-N 492.601 2.822 0 50 JFAA Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1 625946 LUNFGKUBWNVGBB-SFHVURJKSA-N 466.563 2.772 0 50 JFAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(C)nc4C)c(=O)n32)cc1 650875 DFADDMOZLRGLHM-MGSPXPDISA-N 499.596 2.924 0 50 JFAA COc1ccc(OC)c(N(CC(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 2927335 YYOOGXCQUDDFQU-UHFFFAOYSA-N 466.556 2.689 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 9327392 WJIVFVWCNODZEQ-SRKIZSPNSA-N 498.582 2.794 0 50 JFAA Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)CC1 9685205 JKKLBHNBBLBHJJ-UHFFFAOYSA-N 495.045 2.587 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(c2cccc(OC)c2)C1=O 11787679 MARYWNSSVPDIMU-UFHPHHKVSA-N 494.588 2.936 0 50 JFAA CCN(CC)CCN(C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790164 GHLYLZVUQFHKEK-RUZDIDTESA-N 454.546 2.608 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(C(=O)Cc1cc(F)cc(F)c1)CC2 11881324 UUBADXSZJIXUMN-OAHLLOKOSA-N 485.487 2.847 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2cc(NC(=O)COC)cc3ncn(Cc4ccc(F)cc4)c23)CC1 12508465 YCZVJWXIUIXIDM-UHFFFAOYSA-N 497.527 2.723 0 50 JFAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)cc1 13880038 ZUTQLCNVVNEQJQ-UHFFFAOYSA-N 467.551 2.961 0 50 JFAA COC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3cccnc3)C[C@@H](OCc3ccccc3)C2)cc1 14531454 VOFFRXSZLYRQGW-XMMPIXPASA-N 473.529 2.938 0 50 JFAA NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O 14536794 JZEIXNXKTXCICM-UHFFFAOYSA-N 477.590 2.623 0 50 JFAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CO)cnc2n1Cc1ccccc1 14539381 LUTUCAXCYMPWLP-KXBFYZLASA-N 452.511 2.781 0 50 JFAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc3c(c1)OCO3)CC2 14755559 UDMKYZGNIZBIQI-UHFFFAOYSA-N 479.562 2.949 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1 15919177 BNWICQIQHOIRBP-HXUWFJFHSA-N 457.596 2.835 0 50 JFAA CCOc1cc(CN2CCc3nnc(CNC(=O)c4c(F)cccc4F)n3CC2)ccc1OC 20451156 OARSTXJIBRAKBV-UHFFFAOYSA-N 471.508 2.952 0 50 JFAA CCOC(=O)C1=C(COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)NC(=O)N[C@H]1c1ccccc1 239653943 BLVVUZZSWRPSIM-XKSSSMPMSA-N 495.576 2.876 0 50 JFAA C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 247858555 FCGFHBGLTVUDMJ-HRQSHJORSA-N 473.595 2.918 0 50 JFAA CCOC(=O)c1csc(CCNC(=O)[C@H]2CC(=O)c3sc(NC(=O)[C@@H](C)CC)nc3C2)n1 299762826 BKSUFWAXFUUSAX-NWDGAFQWSA-N 478.596 2.865 0 50 JFAA COC(=O)c1ccc(CNC(=O)C[C@@H](c2ccc(OC)cc2)c2c(O)n3ccccc3nc2=O)o1 1776111280 LEBZIJMUXBMVMT-SFHVURJKSA-N 477.473 2.627 0 50 JFAA Cc1c(CNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)sc2ccccc12 2325897676 DKYZPSQZGXQFEN-KRWDZBQOSA-N 461.499 2.541 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)NCC2(c3ccccc3)CCOCC2)(c2ccccc2)C1=O 11786982 KOZLRTYWMJMXED-MUUNZHRXSA-N 478.589 2.975 0 50 JFAA C[C@H](Oc1ccccc1)C(=O)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1 12038039 YBMCRJYVQUZSPR-IBGZPJMESA-N 470.529 2.994 0 50 JFAA Cc1nonc1CNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)C1 12056421 DSPSZWOZZCXBBF-QGZVFWFLSA-N 477.496 2.846 0 50 JFAA COC[C@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 12453815 VHFCRCWBGRLWCN-UQBPGWFLSA-N 453.514 2.693 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 14542256 RPJCGSMUYRTPNV-UHFFFAOYSA-N 452.555 2.665 0 50 JFAA Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14732364 MBGFZAHVDLXRLE-HXUWFJFHSA-N 454.640 2.804 0 50 JFAA CC(C)CN1C[C@H](OCc2ccccc2)CN(C(=O)c2ccc(N3CCN(C)CC3)cc2)CC1=O 14743525 DVSZXMHYJXPZJQ-SANMLTNESA-N 478.637 2.964 0 50 JFAA CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC(Cl)=CC[C@H]4C3=O)cc2)s1 100082136 GOYXOHNHXVFKCM-KGLIPLIRSA-N 452.945 2.923 0 50 JFAA CC(C)C[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)O)C(=O)OCc1ccccc1 100814728 ISPBPVLFJJIJBT-YUXAGFNASA-N 456.539 2.937 0 50 JFAA COc1ccc(CN2C(=O)[C@@H](CC(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)N=C2O)cc1 253394444 BDQHQOCXODKOJJ-RBUKOAKNSA-N 464.526 2.656 0 50 JFAA COC(=O)C[C@H](c1c(O)ncc(C(=O)OC)c1O)c1cc2ccccc2n(CC(C)C)c1=O 253624021 ZWVJTEPSRJGADG-HNNXBMFYSA-N 454.479 2.945 0 50 JFAA biogenic Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)[C@H](c2cccnc2)N2CCOCC2)C3)n1 299785747 RTLHQTLGOJIODF-DVECYGJZSA-N 477.540 2.788 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(=O)n(C)c3)C[C@@H]21 1875241923 HMIZFWJAQKEIDA-VQTJNVASSA-N 489.528 2.562 0 50 JFAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3(c4ccc(F)cc4)COC3)cn2)CC1 1875327352 WIMXNIAUUSQRGF-UHFFFAOYSA-N 472.521 2.720 0 50 JFAA O=C(NCc1ccc(N2CCCC[C@@H]2CCO)nc1)Nc1cccc(Cn2cccnc2=O)c1 2325704562 CNXPSRMCNXMHGG-JOCHJYFZSA-N 462.554 2.750 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 1169213 UAWYHZUOSFCYET-UHFFFAOYSA-N 452.374 2.564 0 50 JFAA O=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CCN(CCO)CC1 3217634 ORFFHOKYIMRMST-UHFFFAOYSA-N 458.367 2.544 0 50 JFAA CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1 8912404 DGSIOQVHAHGWEO-UHFFFAOYSA-N 454.599 2.777 0 50 JFAA CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2cc(OC)cc(OC)c2)C1=S 9846558 NRQMQZSLPUVRSM-SFHVURJKSA-N 490.969 2.848 0 50 JFAA CN(C[C@H]1CCCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790566 WUSPOXYHVKDUGD-BWKNWUBXSA-N 453.514 2.835 0 50 JFAA CCC(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(c3nc4ccccc4o3)CC1)C2 12338184 ZFOIJEKDKARWAU-CYBMUJFWSA-N 453.524 2.727 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(NC(C)=O)cc1)CC2 14541105 MJBFFRUCAPNNMD-UHFFFAOYSA-N 479.581 2.876 0 50 JFAA O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1cccn1-c1ccccn1)CC2 14541681 NKSBWURIMHBMSH-UHFFFAOYSA-N 456.550 2.549 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3cccnc3OC)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 14889367 RRMWRFIVZFUMGS-UQBPGWFLSA-N 471.602 2.517 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)c1ccc(C(C)=O)s1)CC2 14994357 IXHCVJGHCWSRLA-UHFFFAOYSA-N 459.568 2.595 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O 15000342 WEOUHVDAJLFCIG-NBGIEHNGSA-N 456.539 2.579 0 50 JFAA O=C(c1ccncc1)c1ccc(N2CCN([C@H]3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1 100188938 DQEATTQOKHCGFN-QFIPXVFZSA-N 460.559 2.824 0 50 JFAA O=C(NCc1ccccc1)N1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1 263616585 JNRYMKCHVAVZEH-HSZRJFAPSA-N 450.518 2.716 0 50 JFAA COC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1 1875311269 RXHFDSPCDRLKLN-ROUUACIJSA-N 499.402 2.969 0 50 JFAA COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CN1C[C@H](OC)C[C@H]1c1nnc2cnccn12 1875334691 ZLPVVBVGAMLIDD-DOMZBBRYSA-N 479.324 2.618 0 50 JFAA CCn1ncnc1CN1C[C@H]2NC(=O)CCc3ccc(O)c(c3)Oc3cc(ccc3OC)[C@@H]2C1 1940195768 LGZQOSAFUARTGX-RBUKOAKNSA-N 463.538 2.835 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3F)cc2)nc(OC)n1 945086 HLLZTZOHYOAJAE-UHFFFAOYSA-N 450.423 2.825 0 50 JFAA Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](CO)NC(=O)c1ccccc1 2870605 WABCAZKVDCOFEZ-OAHLLOKOSA-N 468.564 2.619 0 50 JFAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)c(OCC(=O)O)c(OCC)c1 8456205 OMYBGOOWPVWWGJ-HNNXBMFYSA-N 473.345 2.667 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1cc(F)ccc1F)CC2 12247418 XAVSKZAXOXVRAE-UHFFFAOYSA-N 483.471 2.515 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1 12410970 OMQUGRLLKIBJGY-OAQYLSRUSA-N 455.555 2.610 0 50 JFAA C[C@@H](Oc1ccccc1)C(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CC2CC2)C1 14535451 PQOSYPREJNOTRU-GOSISDBHSA-N 459.550 2.970 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccc(O)cc2)CC(=O)N(CCc2ccccc2)C1 14748530 UZJJRGJHBRSNLT-XMMPIXPASA-N 453.583 2.533 0 50 JFAA O=C(Cc1cccc(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 14887438 JCCOMOBILICWLK-GJZUVCINSA-N 480.540 2.628 0 50 JFAA O=C(c1ccco1)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 14963712 BVUCRMLPQPUGIH-SANMLTNESA-N 464.566 2.761 0 50 JFAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)c1ccc3c(c1)no[n+]3[O-])C2 15004516 DLQDQVIXRZRSQT-UHFFFAOYSA-N 489.557 2.772 0 50 JFAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1(N3CCOCC3)CCCC1)C2 20449411 HOUNGEDCTIDHPD-INIZCTEOSA-N 486.594 2.803 0 50 JFAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(C)c1Cl 35877328 BZLWEOUZAHROCJ-UHFFFAOYSA-N 451.976 2.910 0 50 JFAA C[C@H](CCC(=O)NCC(=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 38144567 RFDAIACWWDREDC-JYVRZVDVSA-N 465.631 2.565 0 50 JFAA endogenous O=C(COc1ccc(Br)cc1)N1CCN(c2nc(C(F)(F)F)nc3[nH]cnc23)CC1 1775987015 XABFJSVVZBJMDU-UHFFFAOYSA-N 485.264 2.862 0 50 JFAA CCNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1 1184721 LIMOBNICKZUDJC-KRWDZBQOSA-N 489.395 2.618 0 50 JFAA Cc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(C)c1I 12372163 BNGRQMAFCGQMNV-UHFFFAOYSA-N 458.325 2.782 0 50 JFAA Cc1nc(N2CCC[C@@H]2C(=O)N2CCc3sccc3C2)nc2cc(S(C)(=O)=O)ccc12 12454260 CWKVUZCTWDUQJD-LJQANCHMSA-N 456.593 2.957 0 50 JFAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)CCn2nccc2C)CC1)c1ccccc1 12744385 VHWWEQVWCZIICQ-HSZRJFAPSA-N 450.543 2.968 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1ccc(Cl)cc1)CC2 14755431 CPLXMYPESVIJMR-HXUWFJFHSA-N 488.032 2.524 0 50 JFAA Cc1ccccc1CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 14883366 GQYUQARGFODVQY-KCWPFWIISA-N 476.577 2.797 0 50 JFAA CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)CC1 16475539 UQYVIWDDRPOYCR-UHFFFAOYSA-N 472.563 2.619 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccc(C)s3)C2)nn1 19607162 QZNNQUGYYSZIMH-UWJYYQICSA-N 469.567 2.575 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2-c1ccccc1OC 20345180 JHQJRMONJDDKSS-UHFFFAOYSA-N 461.474 2.708 0 50 JFAA COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)[nH]n2)cc1OC 206243439 TYKRYDMTOWJCQH-LJQANCHMSA-N 461.478 2.903 0 50 JFAA CSCC[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 252695032 TYRDUZJIWSFRSM-XSLAGTTESA-N 487.663 2.781 0 50 JFAA biogenic CN(C)CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O 299758587 KMNQJHQEPVOIPI-SANMLTNESA-N 484.547 2.912 0 50 JFAA CCNC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2cc(CC[C@@H](O)CC)nn2)c1 2325860588 MENCKKXVINEGRZ-BJKOFHAPSA-N 461.566 2.674 0 50 JFAA O=C(N[C@@H](C(=O)O)c1cccc(I)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325877199 MIGNNPUIGPVBTO-CRAIPNDOSA-N 478.286 2.582 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1cccs1 693918 JXWUEZZHLNFJRP-JZVSFUAJSA-N 468.556 2.897 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8425922 NEKSUVYEMXGHQO-VOSMRYOYSA-N 492.553 2.594 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)NCc2cn3c(C)cccc3n2)(c2ccccc2C)C1=O 11789371 XLSVHSOEILFYBA-SANMLTNESA-N 462.550 2.691 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)CCC1CCCC1)CC2 11790939 ZSYVLIPWMLWGEK-UHFFFAOYSA-N 453.539 2.964 0 50 JFAA O=C(NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)c1ccc(F)cc1 12360424 CQJHJDNHYQTOTR-UHFFFAOYSA-N 476.390 2.785 0 50 JFAA CCc1ccccc1NC(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(-c2ccccc2)c1=O 20213589 DFZYZXPJTFJEOS-UHFFFAOYSA-N 472.501 2.844 0 50 JFAA COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCc3c[nH]c4ccc(OC)cc34)N=C2O)cc1 253535754 CLGQVNFITFTGFQ-OAQYLSRUSA-N 450.495 2.559 0 50 JFAA O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CC[C@@H](Oc2ccccc2Cl)C1 1875342514 VBZIOUJSKAQCDJ-HXUWFJFHSA-N 494.013 2.865 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2nc(C(C)C)no2)c2c(O)nc3ccccn3c2=O)cc1 2049251987 ZJFZQNAKOYDMMO-QGZVFWFLSA-N 463.494 2.754 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6489327 ZEMDRGRFRMOOMG-FJWZAKCXSA-N 494.569 2.824 0 50 JFAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccccn2)nn1 11911578 ZMUOBSLAXNZZSD-VWLOTQADSA-N 473.512 2.923 0 50 JFAA O=C1N[C@H](CC(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccncc3)C2)c2ccccc21 14534161 CKXXJJLNXVCTRR-XUZZJYLKSA-N 476.577 2.845 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCC[C@H](O)C1)CCN(Cc1nc(-c3ccccc3)cs1)CC2 15005442 BQAHXGGIQKBVBS-IBGZPJMESA-N 494.617 2.636 0 50 JFAA CC(=O)OC[C@]12CC[C@@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 254518368 BGGCJYNRGWRMDK-UGNQILLSSA-N 490.593 2.833 0 50 JFAA COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C1CCN(C(=O)[C@H](C)CSC)CC1 1875360144 ZTZQHJWNUVXRAK-CYBMUJFWSA-N 468.572 2.675 0 50 JFAA CCS(=O)(=O)CCn1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cn1 2325820476 YYZUHHVBBIGIRU-UHFFFAOYSA-N 487.409 2.845 0 50 JFAA O=C(N[C@@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1)[C@H](O)[C@H](O)c1nc2ccccc2s1 2325851249 UEXVHTJPWCHPMP-PZVFOTJXSA-N 470.501 2.964 0 50 JFAA CCOC(=O)c1ccc(NC(=O)COc2ccccc2[C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 1126938 KKSSCHPQDCRYFU-OAQYLSRUSA-N 483.546 2.847 0 50 JFAA Cc1oc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)nc1CNC(=O)C1=NN(C)C(=O)CC1 11790112 BDLNBEMZEYHPSU-UHFFFAOYSA-N 495.561 2.816 0 50 JFAA O=C(CSc1ccncc1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCc2ccccc2)C1 14532614 OKPFAXWXQTVEGT-UHFFFAOYSA-N 491.617 2.670 0 50 JFAA COC(=O)c1c(S(=O)(=O)N(C)Cc2ccccc2)sc2c1CCN(C(=O)CCSC)C2 14955645 DNPCSMIINGRRRB-UHFFFAOYSA-N 482.649 2.993 0 50 JFAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCCCN3CCCC3=O)c2C2CC2)n1 14987940 YQSBCXMOLIXGFM-UHFFFAOYSA-N 460.538 2.958 0 50 JFAA CN1CCN(C[C@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)CN(Cc3ccc4ccccc4c3)C2)CC1 23352303 FUHGNFJKHXHDCP-MVNQZMKCSA-N 464.654 2.821 0 50 JFAA COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)c(OC)c1OC 245328679 WJAJGFVFAHBDFN-FHSNZYRGSA-N 460.430 2.878 0 50 JFAA COc1ccc(N2C(=O)[C@@H](CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)N=C2O)cc1 252509502 YOVVUTWVFZXYCN-LJQANCHMSA-N 457.914 2.878 0 50 JFAA O=C(O)C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1cccs1 914730825 IWYMMGMDTVCVMM-GFCCVEGCSA-N 468.461 2.753 0 50 JFAA CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1 1068402 YCGSWHKQFMNUHL-UHFFFAOYSA-N 475.368 2.777 0 50 JFAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(OC)nc2OC)CCO3)C1 11975675 AZVYFEPLKCWVEM-LJQANCHMSA-N 455.555 2.992 0 50 JFAA Cc1cc(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c(CCc2ccccc2)n1CCN(C)C 12451713 NEROQDNPXPRSDV-UHFFFAOYSA-N 473.621 2.861 0 50 JFAA Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)c1C 13517745 FHZVAUGYGZEXEW-AZUAARDMSA-N 471.579 2.752 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1 14257326 MPYOCIXDVRABRQ-CURYZJDOSA-N 464.543 2.816 0 50 JFAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)[C@@H](C)n2nc(C)cc2C)C3)c1 14531497 FXYTWGLCZAHAAJ-GOSISDBHSA-N 476.581 2.791 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3cccc4c3ccn4C)C2=O)cc1OC 170625577 APDIOCBJLUXFTI-SFHVURJKSA-N 450.495 2.687 0 50 JFAA biogenic CCOC(=O)c1ccc(N2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)nc1 239762546 CMAKPXKKOLLVSM-OALUTQOASA-N 460.575 2.990 0 50 JFAA CCC[C@]1(C2CCN(C(=O)Cc3cccc(OC)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 299768341 JTFGFPSOZWZDEE-PXDATVDWSA-N 457.571 2.746 0 50 JFAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)CC1 1326630106 UVKLTIMHDYPKDB-FQEVSTJZSA-N 482.587 2.886 0 50 JFAA CN(C)Cc1ccc(-c2nc(C3CCN(c4ccc5nncn5n4)CC3)n(-c3ccn(C)n3)n2)cc1 1875347360 MCWPNCDZXPSWSI-UHFFFAOYSA-N 483.584 2.551 0 50 JFAA COc1ccc([C@H](CC(=O)NCCCN2CCCCCC2=O)c2c(O)nc3ccccn3c2=O)cc1 2049512037 PIEVVRBHYAUQKT-NRFANRHFSA-N 492.576 2.840 0 50 JFAA CN1CCCC[C@H]1C(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11786037 IZXZTGMTSDPFMU-LVXARBLLSA-N 495.649 2.856 0 50 JFAA CCc1nc2cc(C(=O)NC[C@H]3CCS(=O)(=O)C3)cc(NC(=O)c3ccccc3OC)c2n1C 12079406 QSVFCZKTAXQGDT-OAHLLOKOSA-N 484.578 2.561 0 50 JFAA CCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)nc1C 18093775 QUQPWHIAVSOQNF-UHFFFAOYSA-N 460.537 2.739 0 50 JFAA O=C(c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1)N1CCN(CCO)CC1 20995423 YEQPLPHBQAHPMR-UHFFFAOYSA-N 486.498 2.976 0 50 JFAA CCCN1C(=O)N=C(O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229823232 WKHJDASBBBYGAD-SIBVEZHUSA-N 471.517 2.978 0 50 JFAA CCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 248130878 WVCLOWQJSRKPPN-SRCYTUNASA-N 495.963 2.633 0 50 JFAA Cn1c(C2CCC2)nc2cc(C(=O)NCc3cn4cccnc4n3)cc(NC(=O)[C@H]3CCCO3)c21 299761352 VMIFJCTVEGEVLQ-HXUWFJFHSA-N 473.537 2.931 0 50 JFAA COc1cc(OC)cc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1 299872794 LKTGBFHKWZZKMT-ZBNTXBBCSA-N 468.893 2.600 0 50 JFAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(N4C(=O)CNC4=O)c3)C2)c1 1460063164 XSUGNFPIHCBFPD-INIZCTEOSA-N 452.486 2.990 0 50 JFAA CCOc1ccc(NC(=O)N[C@@H](CO)c2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCOCC1 1875327310 UZTMFUPBOLOGLR-FQEVSTJZSA-N 477.583 2.578 0 50 JFAA CC(C)=CCN1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](C)C(=O)N1C2 2356162188 BDXHLBHGEHLLGT-PKSHOOMXSA-N 494.680 2.908 0 50 JFAA Cc1c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 656638 LYNKTEPJMZUGTB-UHFFFAOYSA-N 482.484 2.908 0 50 JFAA O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 10381789 BTJJPXBJLNOPKO-UHFFFAOYSA-N 450.516 2.699 0 50 JFAA CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)c(O)c2)CC(=O)N(CCc2ccccc2)C1 14533713 WPTIJMJKFCCFHY-QHCPKHFHSA-N 483.609 2.541 0 50 JFAA CCOC(=O)CCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14969480 LRRMQPABTQTELG-LJQANCHMSA-N 475.586 2.553 0 50 JFAA Cn1c(CCNC(=O)[C@@H](c2ccccc2)C2CCCC2)nnc1SCCN1CCOCC1 14994684 HXYPKTLJIGLZDS-QFIPXVFZSA-N 457.644 2.872 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)(c2cccc(OC)c2)C1=O 15002890 SHYKVXVHXXDFMY-DNOBIOAJSA-N 496.560 2.719 0 50 JFAA COc1ccc([C@@]2(CC(=O)NCc3nc(C)cc(C)n3)CC(=O)N(C3CCCC3)C2=O)cc1 19841109 SBUQASOCPBTTGV-RUZDIDTESA-N 450.539 2.748 0 50 JFAA O=C(NC[C@H]1COc2ccccc2O1)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 20452336 MMPMLQVZFPFPDI-NRFANRHFSA-N 462.506 2.807 0 50 JFAA CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239165016 NIKARFNIRMLTRS-WREBCAICSA-N 454.498 2.775 0 50 JFAA COc1cc(OC)c(S(=O)(=O)Nc2cc(OC)c(OC)cc2CCNC(C)=O)cc1Cl 1908708308 WUVUYKOTKVOUSY-UHFFFAOYSA-N 472.947 2.854 0 50 JFAA COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1 4257260 QLOOVILNSIMALG-UHFFFAOYSA-N 450.927 2.839 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12133742 SXTGTERWJPTMMG-LVXARBLLSA-N 498.530 2.767 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cnsn3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12213440 JKDYDANAERXBPE-NRFANRHFSA-N 468.583 2.516 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)Cc2c(C)nc3ccccn23)(c2ccccc2OC)C1=O 12246422 AOAMYJKZNIAMLS-HHHXNRCGSA-N 492.576 2.733 0 50 JFAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)[C@H]1COc3ccccc3C1)C2 14532493 PUNNIYODOKPYBH-GOSISDBHSA-N 491.617 2.919 0 50 JFAA CCOC(=O)c1sc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(C(=O)OC)c1C 20607859 XCVDUIGOACDLME-CHWSQXEVSA-N 450.513 2.524 0 50 JFAA CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nn(-c2ccccc2)c(=S)s1 2025068 HVDZSNQKBXTYGH-UHFFFAOYSA-N 462.542 2.678 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2ccc(OC)c(OC)c2)(c2ccccc2F)C1=O 11788092 QHUGJNDNIAWIKS-VWLOTQADSA-N 472.513 2.535 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 12245837 GWKSBHXTDFVJFI-HHHXNRCGSA-N 496.583 2.538 0 50 JFAA COc1cccc(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3CCCc3ccccc3)C2)c1 14532638 OAZPSSCQDZGXJT-UHFFFAOYSA-N 487.604 2.655 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(Cc1cccc(O)c1)CC2 14878557 OHYIRRVHVGWOGP-UHFFFAOYSA-N 459.546 2.819 0 50 JFAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)N2CCCC[C@H]2CCn2cccn2)c1 14988478 XJHLDUUBFURAPY-NRFANRHFSA-N 450.543 2.741 0 50 JFAA Cc1n[nH]c(C)c1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758626 MJLKEAVHJHBJEZ-QFIPXVFZSA-N 480.544 2.802 0 50 JFAA C[C@H]1c2ccccc2C[C@@H]1C(=O)N1CC(O)(c2cn(Cc3ccc(-n4cccn4)cc3)nn2)C1 2325853125 DSELTEFINVSWSJ-MBSDFSHPSA-N 454.534 2.518 0 50 JFAA COCCN1C(=O)c2ccc(C(=O)Nc3cccc(I)c3)cc2C1=O 2878133 SXEYWXNFJTYGEO-UHFFFAOYSA-N 450.232 2.786 0 50 JFAA O=C(N[C@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 2989002 ZTRSROBDSFTNKU-RTWAWAEBSA-N 460.486 2.569 0 50 JFAA O=C(Cc1cc(F)cc(F)c1)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccncc2)C1 14531465 WNAILVCMEIACEN-QHCPKHFHSA-N 473.520 2.585 0 50 JFAA Cn1cc(CN2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)cn1 14538930 MIGLALVEKRXSNL-UHFFFAOYSA-N 455.566 2.743 0 50 JFAA CCOc1ccccc1N1CCN([C@H]2CCc3c(c(C(=O)N4CCSCC4)nn3C)C2)CC1 14753093 JODGLKYVUXJTNP-IBGZPJMESA-N 469.655 2.687 0 50 JFAA C[C@@]1(C2CCN(C(=O)[C@@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 19744169 XRRYIIXOODGWNZ-CUBQBAPOSA-N 496.652 2.842 0 50 JFAA CCOC(=O)Cc1csc(NC(=O)CCN2C=Cc3cc(OC)c(OC)cc3CC2=O)n1 253395230 AIRHIGZGMAIQBQ-UHFFFAOYSA-N 459.524 2.650 0 50 JFAA biogenic CN(c1cccc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)c1)S(C)(=O)=O 1148333 BXMNRBVALXAVLB-UHFFFAOYSA-N 461.565 2.640 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1cccc(Cl)c1 2908717 ZNYKPJPMTMBGTP-UHFFFAOYSA-N 455.927 2.856 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)COc1ccc(C)cc1)C2 12217229 FTJKYLQVFUHGNG-UHFFFAOYSA-N 492.619 2.981 0 50 JFAA CCOc1ccc(-c2nc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c(C)o2)cc1OC 12412100 LQQZGPVWSLZIPY-UHFFFAOYSA-N 494.504 2.609 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1 14257325 MPYOCIXDVRABRQ-CKNGIZQFSA-N 464.543 2.816 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)CC1 16293674 YGLRBTVTDTTWFM-UHFFFAOYSA-N 495.985 2.845 0 50 JFAA O=C(NCc1cccnc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758607 SLOFHGGJNJNMJS-JOCHJYFZSA-N 463.513 2.857 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 263586142 QOOGLEOCYAKGAI-TUNNFDKTSA-N 473.614 2.796 0 50 JFAA biogenic COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(C(=O)Cc1sc(C)nc1C)CC2 299779330 TWSPTOSAVZSKGU-AWEZNQCLSA-N 484.578 2.642 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cc(C)ccc1C)CC2 299797504 AYIKDMPMXYVZDA-UHFFFAOYSA-N 463.582 2.549 0 50 JFAA CS[C@@H]1CCCCN(C(=O)CCCCCn2cc(CN3CCC(C(=O)O)CC3)nn2)C1 1875356772 WWJVSABAELVNAO-HXUWFJFHSA-N 451.637 2.879 0 50 JFAA COc1cc(C(=O)N2CCN(c3c[nH]c(=N)cc3OC)CC2)ncc1Oc1ccc(F)cc1 2325880433 OEOSTMIGRJCBNK-UHFFFAOYSA-N 453.474 2.800 0 50 JFAA CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OC)c(OC)c1 645052 VRMVAIGWLYCLFM-SFHVURJKSA-N 467.569 2.576 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1OCC 1202616 WTINDBMESOFENX-VZIOXZNFSA-N 492.553 2.926 0 50 JFAA CCOC(=O)c1cnc(SCC(=O)Nc2ccc(I)cc2)nc1N 2875380 ACJZOZWGAJIGBE-UHFFFAOYSA-N 458.281 2.571 0 50 JFAA O=C(CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21)NCc1ccccc1Cl 8591340 LYIMDNFWJQOLFZ-UHFFFAOYSA-N 477.970 2.603 0 50 JFAA O=C1N[C@@](c2ccccn2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C(=O)N1C[C@@H]1CCCO1 11787295 NNNRQMUCWWPLJK-RBISFHTESA-N 488.588 2.978 0 50 JFAA Cn1cc(CCC(=O)N2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)cn1 12301172 KQVLMCPQMYUKQR-XMMPIXPASA-N 451.615 2.762 0 50 JFAA COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)[C@@H]3CCCN(c4ccccn4)C3)CC2=O)c1 14536434 QODSYTBYGNZWQV-NOZRDPDXSA-N 492.620 2.973 0 50 JFAA O=C(Nc1c(Cl)cccc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 14540935 DKNVBZYIHQXIRF-ZLIFDBKOSA-N 463.321 2.531 0 50 JFAA Cc1nonc1CN(C)C(=O)c1cc(NCCc2ccccc2)cc(S(=O)(=O)NC(C)C)c1 14752622 ISSGOFXONDTOOA-UHFFFAOYSA-N 471.583 2.992 0 50 JFAA CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 27408341 PLVWMBFPIAQRHK-YADHBBJMSA-N 482.581 2.893 0 50 JFAA in-vitro C[C@H](CCC(=O)NCC(=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 118912649 RFDAIACWWDREDC-CEPZNGCKSA-N 465.631 2.565 0 50 JFAA biogenic,in-man Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1ccc(-c2cc[nH]n2)cc1 1857709347 SCJRZZREWQWEFU-FCHUYYIVSA-N 487.560 2.687 0 50 JFAA COC(=O)c1cnc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cn1 1857740831 OMRBHMQQLFCKBG-HXUWFJFHSA-N 452.555 2.975 0 50 JFAA CN1CCO[C@H]([C@@H](NC(=O)N[C@H]2CCN(C(=O)COc3ccccc3)C2)c2ccc(Cl)cc2)C1 1875324826 CGQYGFRTAYKWNT-SSPYTLHUSA-N 487.000 2.691 0 50 JFAA CO[C@H](C(=O)N1CCO[C@@H](Cn2cc(C[C@H](O)Cc3ccccc3)nn2)C1)c1ccc(Cl)cc1 1875334074 XDWULEUUYHJZRP-SMIHKQSGSA-N 484.984 2.693 0 50 JFAA COC[C@H]1CCN1C(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 1875362034 MXVCHUBSLTZVJZ-JOCHJYFZSA-N 470.591 2.859 0 50 JFAA C[C@H]1c2ccccc2C[C@H]1C(=O)N1CC(O)(c2cn(Cc3ccc(-n4cccn4)cc3)nn2)C1 2325853123 DSELTEFINVSWSJ-FDDCHVKYSA-N 454.534 2.518 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1/C=C/c1ccccc1 628940 RMILWRPAXUMSNP-XNMFYHRGSA-N 460.511 2.802 0 50 JFAA NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 1787028 AAJAGVZEIVARFH-HNNXBMFYSA-N 495.841 2.676 0 50 JFAA COc1cc(C[C@H](C)N2CCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)CC2)ccc1O 11912844 SVBWMVVMZNACBU-IBGZPJMESA-N 489.576 2.647 0 50 JFAA CC(C)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@@H](C(=O)NCCCN2CCOCC2)C1 14536837 LGMNUGUYEIEEMS-WIOPSUGQSA-N 457.659 2.987 0 50 JFAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCCc2cn3ccccc3n2)c1=O 14987252 VUZDTGIOHYQOAO-UHFFFAOYSA-N 451.571 2.900 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)NCc2cnn(Cc3ccccc3)c2)(c2ccccc2C)C1=O 15067354 YLYMATLIVGBDJU-MUUNZHRXSA-N 488.588 2.980 0 50 JFAA O=S(=O)(c1cccc(Cl)c1)N1CCN(CCOc2cccc(CN3CCOCC3)c2)CC1 19229166 DFPZMAIFVBXXNQ-UHFFFAOYSA-N 480.030 2.558 0 50 JFAA CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)OCc1ccccc1 19892110 ISPBPVLFJJIJBT-COPCDDAFSA-N 456.539 2.937 0 50 JFAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(-c3noc(=O)[nH]3)c2)C1=O 110640066 OZCWUJNCCSCGTF-XMMPIXPASA-N 457.446 2.589 0 50 JFAA CCCNC(=O)CN(C)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 486097771 QRWMTQJTICKWRK-MRXNPFEDSA-N 470.599 2.682 0 50 JFAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1 870127 ACHVNELFQMLUJD-UHFFFAOYSA-N 452.532 2.965 0 50 JFAA CCCN(C[C@H]1CCCO1)C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 12149471 PJDXLFDSPMSXRB-RTBURBONSA-N 474.627 2.976 0 50 JFAA CSc1nc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CC3CC3)C2)cs1 14536721 UIEUAXUJLCYRRP-UHFFFAOYSA-N 468.608 2.995 0 50 JFAA COc1cc(CNCCN(C)C)cc(I)c1OCC(=O)Nc1ccccc1 19922748 BYZHKKTYPREJOX-UHFFFAOYSA-N 483.350 2.969 0 50 JFAA O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 20607511 ZKCGPAXHDYBRNE-UHFFFAOYSA-N 476.908 2.577 0 50 JFAA Cc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc(Br)cc3)CC2)cc1 22937453 LLFHMTPLYGNJRA-UHFFFAOYSA-N 459.388 2.630 0 50 JFAA CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1 238809330 PSOUXXNNRFNUAY-JLXGCTMESA-N 654.882 2.507 0 50 JFAA biogenic,in-vitro O=C(NCCC(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1)NC12CC3CC(CC(C3)C1)C2 1875252310 IRBOZQOTNFRZSP-UHFFFAOYSA-N 478.597 2.505 0 50 JFAA CCC[C@@H](NC(=O)N1CCC(O)(C2(C(=O)OC)CCC2)CC1)C(=O)N1CCc2sccc2C1 1875334062 WPMZWFJVWSHDJN-GOSISDBHSA-N 477.627 2.681 0 50 JFAA C[C@](Cn1cncn1)(NC(=O)c1ccccc1Sc1ccc(Br)cn1)C(=O)O 2325851687 GQQSKFVKTKPWSC-GOSISDBHSA-N 462.329 2.860 0 50 JFAA COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cc(OC)c(OC)c(OC)c1 2486120 RKWRJVROIXMPLP-GOSISDBHSA-N 450.513 2.552 0 50 JFAA O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9226859 ZVOCCVSKFUURHV-UHFFFAOYSA-N 454.552 2.990 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)CCOc2ccccc2)CC3)CC1 12328733 JNAIEUWUKUSCPB-OAQYLSRUSA-N 457.571 2.821 0 50 JFAA O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 16790583 SNGYIQCBXDLABC-KMTKGMGQSA-N 463.353 2.523 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Br 19973441 HWTNTIZNTXXIMC-UHFFFAOYSA-N 469.357 2.693 0 50 JFAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(OC)c1 20568910 PFSKDNHJUKJKQX-OAHLLOKOSA-N 454.570 2.925 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)CC1 645969 WRRPPNQSTWOWMD-UHFFFAOYSA-N 482.400 2.573 0 50 JFAA CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(F)cc2)s1 8588113 SZBSVAUOPCLQLS-UHFFFAOYSA-N 466.516 2.919 0 50 JFAA COC(=O)c1cccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1 12054217 RUNHKOUEOHZOHQ-HSZRJFAPSA-N 455.536 2.898 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)C1C(C)(C)C1(C)C)CC2 12157767 AOFSYDHDIMNFJS-UHFFFAOYSA-N 495.576 2.583 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12191572 SEOQHHBAKJDQMB-IBVKSMDESA-N 498.530 2.767 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCc1ccc(F)c(F)c1)CC3 20781551 RFGKJTVHGBWZRU-MRXNPFEDSA-N 460.550 2.716 0 50 JFAA CSCC[C@@H](NC(=O)Cn1ccc2c(NS(C)(=O)=O)cccc21)c1nnc2ccccn12 223231997 YGNYFSCVIAZDGU-QGZVFWFLSA-N 472.596 2.666 0 50 JFAA COCCN1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3[C@@H]2C1=O 247880601 PUVVJEGYMVFOQC-XSLAGTTESA-N 461.356 2.896 0 50 JFAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 253615012 RFDAIACWWDREDC-IZGPSLTKSA-N 465.631 2.565 0 50 JFAA CO[C@@H]1C[C@@H]2CN(C(=O)NCc3nc(-c4ccc(Br)cc4)n[nH]3)Cc3cccnc3N2C1 1875351194 NUQIYFHBMSWWBC-QZTJIDSGSA-N 498.385 2.948 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1 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CCOC(=O)CN(C)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1 12510915 XXYJIYIFPWXOCS-UHFFFAOYSA-N 453.474 2.990 0 50 JFAA CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1OC(F)(F)F)C2 14538807 KDTHQICTZDTOKF-MRXNPFEDSA-N 452.477 2.921 0 50 JFAA O=C(Nc1cc(Cl)ccc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14543227 CLKGEBLLERWNFG-SNRMKQJTSA-N 477.348 2.800 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 14749309 KVTAENZGUPKOJY-UHFFFAOYSA-N 480.565 2.688 0 50 JFAA COc1cc(C[C@@]2(CCC(=O)N3CCN(C(=O)c4ccccc4OC)CC3)CCC(=O)N2)ccc1F 14879348 YTNBDGLDQUWQIP-MHZLTWQESA-N 497.567 2.799 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)[C@H](C)c2nccs2)(c2ccccc2OC)C1=O 14993515 VNSVGZBYIZLZGZ-WAIKUNEKSA-N 459.568 2.795 0 50 JFAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)cc1 59759855 PUSSUDXTSHBMBE-IBGZPJMESA-N 450.605 2.972 0 50 JFAA CCCN1C(=O)N=C(O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229823240 WKHJDASBBBYGAD-AFMDSPMNSA-N 471.517 2.978 0 50 JFAA 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494.563 2.909 0 50 JFAA COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CN2C[C@H](c4ccccc4)CC2=O)C3)nc1 12191377 NQRREYJLXAWDNG-FGZHOGPDSA-N 485.540 2.971 0 50 JFAA COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 19607849 XYTIWBBBAPJEHZ-UHFFFAOYSA-N 479.364 2.515 0 50 JFAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2C)CN1C1Cc2ccccc2C1 23359381 OUCCLNOMTPLKQK-ZCYQVOJMSA-N 451.611 2.775 0 50 JFAA COCCN1CCN([C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 23374485 OHTWDXMWYYQAKU-FQEVSTJZSA-N 470.614 2.961 0 50 JFAA CN(Cc1ccn(-c2ccccc2)n1)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 242302262 YQWPOEIBHVPFSJ-FQEVSTJZSA-N 474.970 2.574 0 50 JFAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc(F)c2)CN1C1CCN(CCc2ccccc2)CC1 299760241 ILXIGEADSYPBDJ-UPVQGACJSA-N 453.558 2.879 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 409415125 UGLFKQGMTPSJCI-WLWHHHHFSA-N 492.620 2.927 0 50 JFAA Cc1cc2ncn(C[C@H](O)CNC(=O)[C@H]3CCN(c4ccccc4Br)C3=O)c2cc1C 2325861292 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C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CC[C@@H](NC(=O)C2(C3(O)CCOCC3)CC2)[C@H]1C 2325839344 QOJXGLBPKCLMEE-SOLBZPMBSA-N 484.515 2.900 0 50 JFAA CC(C)[C@@H]1c2cc(F)ccc2CCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325896137 RUJQPEUCMGJKAV-JTHBVZDNSA-N 463.509 2.982 0 50 JFAA COC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 661215 FHLVAIGRNXBLAS-UHFFFAOYSA-N 456.495 2.990 0 50 JFAA COC(=O)c1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 1073063 HXFJLPKLTRFUFB-UHFFFAOYSA-N 455.330 2.949 0 50 JFAA O=S(=O)(NC[C@@H]1CCCO1)c1ccc2oc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3c2c1 1102161 FJHMZIIXSBMUHV-HOTGVXAUSA-N 494.591 2.501 0 50 JFAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)nn1 2913449 LKXVBRNTKIWNQF-UUILKARUSA-N 487.538 2.952 0 50 JFAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(C(=O)COc1ccccc1OC)CC2 11868118 XNMAUYVGBFIHSY-UHFFFAOYSA-N 498.557 2.748 0 50 JFAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 11998957 FOYJPAKWCAKXOI-HSZRJFAPSA-N 464.562 2.925 0 50 JFAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(Cc2cccn2-c2ncccn2)C3)cc1 14531217 CNNMOBGQWCLSJD-UHFFFAOYSA-N 485.592 2.975 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1I 16425538 FQTKSGBRGHNAPR-UHFFFAOYSA-N 476.311 2.950 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1F)c(=O)n2-c1ccccc1 20345051 YHGFVPMENLRUNZ-UHFFFAOYSA-N 480.427 2.559 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 33399227 VXTFKVSMEVKJCV-VOSMRYOYSA-N 464.543 2.816 0 50 JFAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1 252458472 KGRUUTJBVIUYJK-HLLBOEOZSA-N 450.586 2.989 0 50 JFAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1 953303 BSQZIJQWNAKCAC-OAHLLOKOSA-N 475.523 2.676 0 50 JFAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 1148611 YUNIGWOKVDYZAY-UHFFFAOYSA-N 451.976 2.754 0 50 JFAA NC(=O)C1(N2CCCCC2)CCN(C(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)CC1 11786522 TZDZGYZTYGKLIN-DEOSSOPVSA-N 475.033 2.644 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)(c2ccccc2)C1=O 11789688 OXTKXZAPKSIGDU-SANMLTNESA-N 466.582 2.761 0 50 JFAA CCS(=O)(=O)Nc1cc(C(=O)N(C)Cc2ncc[nH]2)c2c(c1)nc(-c1ccccc1)n2C 11789961 ROJSTNGAIVNQCZ-UHFFFAOYSA-N 452.540 2.997 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCc2cn3c(C)cccc3n2)c1=O 12242098 CXEKEIQPBQMZAF-UHFFFAOYSA-N 457.534 2.727 0 50 JFAA COc1cc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC 13483400 BGZZNKOWUSOPRR-UHFFFAOYSA-N 467.569 2.542 0 50 JFAA COC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)sc2c1CCN(C(=O)c1ccnn1C)C2 15001599 NTZBMBPDVPKUHX-UHFFFAOYSA-N 492.554 2.715 0 50 JFAA CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n21 16183228 IDLPSEHAACQQIN-VOSMRYOYSA-N 464.543 2.903 0 50 JFAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257348236 CQDUGLDCRQRYSF-HWUUMNGDSA-N 464.555 2.745 0 50 JFAA COc1ccc([C@H](CC(=O)NCC(=O)Nc2nccs2)c2cc3c(cc2O)OCO3)cc1 824655245 YPCYZHZABQIVGJ-HNNXBMFYSA-N 455.492 2.863 0 50 JFAA biogenic CS(=O)(=O)Cc1n[nH]c(CNC(=O)c2cc(-c3ccccc3Cl)n(-c3ccccc3)n2)n1 1875312771 ULGHUQTVYZTIBO-UHFFFAOYSA-N 470.942 2.785 0 50 JFAA COc1cc(C)cc2c1OCC[C@@H]2NC(=O)COCC(=O)N[C@H]1CCOc2c(OC)cc(C)cc21 2325721726 MSJFWUBWBHBWGV-PMACEKPBSA-N 484.549 2.917 0 50 JFAA CCOc1ccc(N(CC(=O)NCCOC)S(=O)(=O)c2ccc(Br)cc2)cc1 2905568 KPLNCNCLSDHMGH-UHFFFAOYSA-N 471.373 2.806 0 50 JFAA O=C1C[C@@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(I)cc1 6143680 YDPVQLBBPRCWRS-GOSISDBHSA-N 477.302 2.872 0 50 JFAA COc1cc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc2c1OCO2 11997962 CHZPYSIMRVMSPY-SFHVURJKSA-N 477.565 2.884 0 50 JFAA CCOC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(CC)C2=O)C1 12056015 MSJILSSRBPOGOE-NYHFZMIOSA-N 468.472 2.914 0 50 JFAA CCc1nccn1CCC(=O)N1CCOc2ccc(CN3CCCC[C@@H]3C(=O)OC)cc2C1 12158700 UHKLCUVKYQGYIW-OAQYLSRUSA-N 454.571 2.784 0 50 JFAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)c2cccs2)CC3)cc1 12281434 FIBIVINSOBMASH-UHFFFAOYSA-N 467.547 2.556 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc(OC)c(OC)c1)CC2 14532489 FDWORYVWNZICNB-UHFFFAOYSA-N 468.554 2.544 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(C(=O)OC)cc1)CC2 14744055 FWPYKLAXYBGHJF-UHFFFAOYSA-N 494.592 2.746 0 50 JFAA Cn1c(CCNC(=O)c2ccc(-c3ccccc3)cc2)nnc1SCCN1CCOCC1 19938926 VFVZQMQWEHVVFQ-UHFFFAOYSA-N 451.596 2.879 0 50 JFAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@H]2SC1 20602289 FGWFXCNGWQJJSC-AUSIDOKSSA-N 460.515 2.911 0 50 JFAA CC(C)CC[C@]1(C2CCN(C(=O)c3onc4c3CCCC4)CC2)NC(=O)N(CCN(C)C)C1=O 426377860 CPFYZCAEKITAQA-RUZDIDTESA-N 473.618 2.694 0 50 JFAA Cn1nnc(-c2ccc(OCC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cc2)n1 1775942457 OOLWIBVBXNVWQI-IRJFHVNHSA-N 460.538 2.587 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nnc(-c4ccccc4O)o3)CCSCC2)o1 1776111717 MTSRZMQRPGFKQI-UHFFFAOYSA-N 471.535 2.923 0 50 JFAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC[C@@H]3COc4ccccc4C3)cn2)CC1 1875327358 WJCATHFKLWARAP-QGZVFWFLSA-N 468.558 2.907 0 50 JFAA COCCn1cc([C@@H]2[C@@H](CNC(=O)c3ccc(-n4cccc4)nc3)CC(=O)N2C(C)(C)C)cn1 1875330955 JIICHBFLKCTSOK-XXBNENTESA-N 464.570 2.833 0 50 JFAA O=C(CN1CCC[C@@H](CNC(=O)c2ccccc2)C1)Nc1cc(Cl)ccc1-c1nn[nH]n1 1875341528 WPCRPRJOSHINTA-HNNXBMFYSA-N 453.934 2.601 0 50 JFAA S=C(NCc1ccco1)Nc1cnn(Cn2cc(NC(=S)NCc3ccco3)cn2)c1 2798549 RGVRBBJWLKTBAH-UHFFFAOYSA-N 456.557 2.745 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(C/C=C/c1ccccc1OC)CC2 11787612 OKMHPHSNHVPKKJ-TYOLEZHBSA-N 495.620 2.936 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc(Cl)cc1)n2CC(=O)c1ccccc1 170624481 YTRURISJIYOULH-UHFFFAOYSA-N 468.922 2.935 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4C[C@@H]5C[C@@H](c6ccccc6)[C@H]4C5)ccc3C2=O)C(=O)N1 2325901484 IAGOOIDKJPVUFY-NSEXGNSCSA-N 458.518 2.858 0 50 JFAA Cc1ncc2c(c1CNS(=O)(=O)c1ccsc1)CCN(C(=O)c1ccc3c(c1)OCO3)C2 11912676 LARZLQVPLAZFOU-UHFFFAOYSA-N 471.560 2.857 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccc(OC)c(C)c3)C2)nn1 12000508 AHTOJLPDSMAMFT-GMAHTHKFSA-N 477.565 2.556 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1cccs1 13596845 XOZJBKUPTDJXEI-XYSGSMRZSA-N 468.556 2.646 0 50 JFAA CCn1c(SCC(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)nn1C 13958377 SVPSSUYTIUZQGJ-CQSZACIVSA-N 485.414 2.669 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 14755884 XREGFDOLJCCJNN-UHFFFAOYSA-N 452.555 2.926 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14879928 ONAMPDNOCJMBKU-KBMIEXCESA-N 473.570 2.826 0 50 JFAA CN(CCC(=O)NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1)[C@H]1CCS(=O)(=O)C1 15003169 DJYKTKYLZWLRFZ-KRWDZBQOSA-N 480.034 2.763 0 50 JFAA COc1ccc(CCN[C@H]2CC(=O)N(c3ccccc3I)C2=O)cc1OC 20602018 IDPOKFDJOOYAFI-HNNXBMFYSA-N 480.302 2.773 0 50 JFAA COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1 28965775 LXENKEWVEVKKGV-BQYQJAHWSA-N 474.424 2.778 0 50 JFAA investigational Cc1ccc(C(=O)OC[C@@H]2O[C@H](N3CN(C)C(=O)NC3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 101361739 JTNALILFYYPTFU-ACRUOGEOSA-N 481.505 2.835 0 50 JFAA O=C(C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)NCCn1ccc2ccc(Br)cc21 263587791 LFVYXLLCRBNNPQ-INIZCTEOSA-N 459.300 2.624 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 409414756 WLRLERRWYBWRCG-NNMXDRDESA-N 453.587 2.655 0 50 JFAA biogenic C[C@@]1(c2cccc(CNC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O 1325453541 QOCPNUSPKFKMOV-DWXRJYCRSA-N 456.502 2.564 0 50 JFAA COC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCOCC1 1875311270 RXHFDSPCDRLKLN-ZWKOTPCHSA-N 499.402 2.969 0 50 JFAA CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H]1CC(=O)N(CCOc2ccccc2)C1 1875344607 MSWGSFQVFSMUTK-KSFYIVLOSA-N 459.493 2.515 0 50 JFAA COC(=O)CN1C(c2ccccc2)=c2ccc(C)cc2=N[C@@H]1c1cc(OC)c(OC)cc1OC 1875352559 LIVCJZFTLLFKPA-MHZLTWQESA-N 460.530 2.984 0 50 JFAA COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 1148308 YYWCYVLYGNCRCD-UHFFFAOYSA-N 451.976 2.626 0 50 JFAA Cc1ccc2nc(-c3ccc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)cc3)sc2c1 1180854 DMLMTVJLIBVVSY-UHFFFAOYSA-N 460.519 2.658 0 50 JFAA biogenic O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 12151194 XXXBKMCBNYHZNU-KCWPFWIISA-N 478.593 2.778 0 50 JFAA CCc1nc(CN2CCc3c(c(C(=O)N4CCC[C@@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)[nH]1 14751546 SQIUECATMYTVIV-HXUWFJFHSA-N 492.624 2.689 0 50 JFAA CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccccn4)c(=O)n32)cc1OCC 16247974 FNCQFMYNTXXTLF-PZHBDVNGSA-N 479.558 2.601 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1Br 19795282 BNWAZDHMLXCIJN-UHFFFAOYSA-N 466.401 2.560 0 50 JFAA COc1cc([C@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc(Br)c1OCc1ccccn1 21146891 NTPRRGGLUNZPLV-DOTOQJQBSA-N 459.300 2.843 0 50 JFAA O=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)NCc1ccc(F)cc1Cl 169752475 HWJYWCRCDKRKPB-UHFFFAOYSA-N 458.852 2.903 0 50 JFAA COc1ccc(-c2ccc(S(=O)(=O)n3ccc(C)n3)cc2)c(S(=O)(=O)n2ccc(C)n2)c1 1776002838 HGIWDPNNPSYFMJ-UHFFFAOYSA-N 472.548 2.846 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 2858602 ZXANVCKKVNHTBD-MRXNPFEDSA-N 483.612 2.519 0 50 JFAA COC(=O)c1cc(CNC(=O)Cn2ccc(C)n2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11785267 LFCJTHJSGJMTJK-UHFFFAOYSA-N 476.942 2.749 0 50 JFAA O=C(Cc1ccc(N2CCC(NCCn3cncn3)CC2)cc1)NCCc1cccc(F)c1 12161783 JSQUXUOJUKYTHQ-UHFFFAOYSA-N 450.562 2.577 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(c2cccc(OC)c2)C1=O 12210954 YRHNZSBOEFEEOW-BKMJKUGQSA-N 472.582 2.536 0 50 JFAA CC(C)CCn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)c1ccccc1-c1ncc[nH]1)C2 14535141 CZWOUSQKYCYUDM-UHFFFAOYSA-N 476.581 2.990 0 50 JFAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CO)cc12 14537397 LXIPENQVXNMARV-INIZCTEOSA-N 454.527 2.833 0 50 JFAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NCc4nc(-c5ccc(F)cc5)cs4)CN3C2=O)cc1 14750085 IGYJWOCRFDXHDP-VCOUNFBDSA-N 480.565 2.758 0 50 JFAA CN1C(=O)C[C@@](CC(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)(c2ccccc2F)C1=O 14881219 DKNAZJCWVWERLX-JIPXPUAJSA-N 463.553 2.544 0 50 JFAA COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20060086 SFZLMDRVDHUWGV-UHFFFAOYSA-N 469.357 2.693 0 50 JFAA O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 116494136 VTYNBQLFIWLSOX-WXTAPIANSA-N 489.507 2.975 0 50 JFAA CCOc1ccc(NC(=O)CN2CCN(C(=O)CCCC(=O)c3ccc4c(c3)OCCO4)CC2)cc1 1875309022 NGHUFIAMTYIGQX-UHFFFAOYSA-N 495.576 2.992 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 2109041 BIEFOHSIEWCUHZ-XOYGFPHKSA-N 469.570 2.916 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccccc1 9065988 RTPADNMPRJMLIW-CNSVBDKNSA-N 450.516 2.513 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)/C=C/c1cccs1)CC2 12332799 JJFFWZHUIKHIBP-MHNQQFQPSA-N 450.568 2.960 0 50 JFAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(OCCO)cc1)CC2 14535645 LHSHREMJIXGEIQ-UHFFFAOYSA-N 466.582 2.908 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14879927 ONAMPDNOCJMBKU-CLOONOSVSA-N 473.570 2.826 0 50 JFAA C[C@@]1(C2CCN(C(=O)Cn3cnc4ccccc43)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 19742157 YKRHPTPTNFTKLX-MHZLTWQESA-N 471.561 2.753 0 50 JFAA CCOc1cc(CN2CCc3nnc(CNC(=O)c4cc(C)oc4C)n3CC2)ccc1OC 20778328 UQFMGFAMMLJEAB-UHFFFAOYSA-N 453.543 2.884 0 50 JFAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2CCO)(c2ccccc2)C(=O)N1CCCOc1cccnc1 299766647 GDSBPOHVHWDJRF-AMGIVPHBSA-N 479.577 2.701 0 50 JFAA COCC(=O)N1CCC2(CC1)CN(Cc1cc(Cl)cc3c1OCC3(C)C)C(=O)CCO2 1704311128 ZDXHXIJWGNIZTF-UHFFFAOYSA-N 450.963 2.767 0 50 JFAA C[C@H](NC(=O)c1cnc2nc(O)nc(O)c2c1)c1ccccc1NS(=O)(=O)c1cccs1 2325826111 PGRZGTMDLYRSCN-NSHDSACASA-N 471.520 2.789 0 50 JFAA CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc2c1CCC2 646257 DLBGQOOEKFJMIX-UHFFFAOYSA-N 494.591 2.695 0 50 JFAA NC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 785633 RAJBEOYYGRLCGB-UHFFFAOYSA-N 469.485 2.625 0 50 JFAA COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC 852604 CPYHXXZSEBKRQO-UHFFFAOYSA-N 496.541 2.987 0 50 JFAA biogenic,in-vitro COc1ccccc1N1CCN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)CC1 2877608 QADINGPBZOSDKF-UHFFFAOYSA-N 496.427 2.881 0 50 JFAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O 6491896 PHCSPFJFYRUDES-KPKJPENVSA-N 477.276 2.908 0 50 JFAA Cc1noc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)n1 8593610 AZFIXNORZXGONQ-UHFFFAOYSA-N 459.384 2.560 0 50 JFAA COCCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(C(=O)c1c(F)ccc(F)c1F)CC2 11787949 LWGSLQNUECYQMB-MRXNPFEDSA-N 467.492 2.634 0 50 JFAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)Cn1cc(NC(=O)CCOc2ccccc2)cn1 11789682 BFQQEJGISGQVSB-UHFFFAOYSA-N 450.543 2.941 0 50 JFAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)c1ccc(OC)c(F)c1)CC2 12328087 HTKHXMGYKFCRMZ-UHFFFAOYSA-N 458.486 2.803 0 50 JFAA Cc1ccc(-c2cc(C(=O)N(C)CCc3cnn(C)c3)cc(S(=O)(=O)N3CCOCC3)c2)s1 14538418 DNJLWXUNKUIELR-UHFFFAOYSA-N 488.635 2.793 0 50 JFAA CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCN(CCO)CC3)cc12 20031669 GAOPGHYDLUUTBF-HSZRJFAPSA-N 495.620 2.774 0 50 JFAA CCCN(C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1)[C@H](C)C(=O)Nc1ccccc1 1464577307 GXUOODSPROWKCJ-LLVKDONJSA-N 450.425 2.592 0 50 JFAA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)N1CCN(c2ccccc2)CC1 9235891 ZCOHGQBAPVSNRT-UHFFFAOYSA-N 491.621 2.893 0 50 JFAA O=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(C/C=C/c2ccco2)CC3)CCN1 14540581 UFLNBFRYHTUNRV-XBXARRHUSA-N 473.577 2.752 0 50 JFAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)[C@@H]1COc3ccccc3O1)C2 14742797 ZELKNRHENRWCIO-NRFANRHFSA-N 493.589 2.508 0 50 JFAA COc1ccc(F)c(C[C@]2(CCC(=O)NC[C@@H]3CCCN(c4ncccn4)C3)CCC(=O)N2)c1 15001996 FHANKABYCBEAMU-BVZFJXPGSA-N 469.561 2.629 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O 19743127 WIMCKGWNVDYVON-UHFFFAOYSA-N 478.618 2.860 0 50 JFAA COCCN1CCN([C@H]2CCc3c(sc4ncn(Cc5ccc(C)cc5)c(=O)c34)C2)CC1 20271187 KJCCUAMHLSMBBX-FQEVSTJZSA-N 452.624 2.936 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(OC)cc1 263586138 QOEFAUQEHOMKAN-ITAIVJFTSA-N 457.615 2.954 0 50 JFAA biogenic COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O 409414740 VZPYIXPAUHJSPK-ZRBLBEILSA-N 470.614 2.627 0 50 JFAA COc1ccc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)c2ncn(C)n2)cc1 1776111591 UKQYRTCSUOYZLA-FQEVSTJZSA-N 484.578 2.852 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 708732 XBPDWQRHPGUERR-JAORQVBISA-N 452.507 2.946 0 50 JFAA CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](O)c1ccccc1 2196981 DBGIGFIRTRSLCX-VXKWHMMOSA-N 451.500 2.842 0 50 JFAA O=C1NCCN(Cc2ccc(F)cc2Cl)[C@@H]1CC(=O)N1CCCN(C2CCCC2)CC1 11711310 CJRGWROSBKEHCC-OAQYLSRUSA-N 450.986 2.647 0 50 JFAA Cc1cc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)n(C)n1 11982051 XYFOMTTXKRNVQL-QHCPKHFHSA-N 462.598 2.856 0 50 JFAA CCn1cc(C(=O)Nc2ccc(O)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12324919 QGINATDZEILKPQ-UHFFFAOYSA-N 452.486 2.787 0 50 JFAA O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)N1CCN(c2ccccc2F)CC1 20533811 RRUOLRZPNLLDQB-UHFFFAOYSA-N 462.525 2.725 0 50 JFAA CC(C)C[C@H](C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 138669432 GOCREYMDIHVSPL-MYDTUXCISA-N 471.573 2.681 0 50 JFAA O=C(O)CCCN1C(=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 247423524 RWVOQWRAWNRIMW-NSXCTHALSA-N 470.572 2.775 0 50 JFAA C[C@@H](NC(=O)c1cc(S(=O)(=O)NC(=O)c2cn(CCC3CC3)nn2)sc1Cl)C1(F)CC1 1875342421 QQMTYZWSWUJEMA-SNVBAGLBSA-N 489.982 2.532 0 50 JFAA COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cc(S(N)(=O)=O)ccc3O)C2)c2ccccc12 1875361893 GXDOEIGHUBYUHP-HNNXBMFYSA-N 483.546 2.692 0 50 JFAA CC(=O)Nc1ccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1 1210390 MBSSVAMAWFIZHI-UHFFFAOYSA-N 464.455 2.977 0 50 JFAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2288786 RIPWVCRJXGKLFF-LAFOYAEKSA-N 479.583 2.597 0 50 JFAA O=C(Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1)[C@H]1CC(=O)N(c2ccccc2)C1 9226933 SUPYYWCXWHAATO-AWEZNQCLSA-N 493.570 2.918 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)Cc2cnn(C)c2)c2c(c1)ncn2Cc1ccc(F)cc1 11785942 ROFZJOHJNZNBSQ-UHFFFAOYSA-N 464.501 2.814 0 50 JFAA CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3OC)n2C)cc1 13944994 UTAGGCJDJFPCCV-UHFFFAOYSA-N 455.540 2.883 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2cncs2)C3)cc1 14748276 WZQOVVDWXBVCAT-UHFFFAOYSA-N 451.552 2.682 0 50 JFAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN([C@H](C)CCn1cccn1)CC2 14751298 PFNGXGLXRKMDBE-OAQYLSRUSA-N 453.587 2.650 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)[C@H]1CCO[C@H](C(C)C)C1)CC2 14996663 OVCCFRGMALPPMI-PXNSSMCTSA-N 487.622 2.684 0 50 JFAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1 14999557 CRFOIFYHORLCKQ-VWLOTQADSA-N 491.636 2.579 0 50 JFAA COc1ccc([C@]2(CC(=O)N3CCN(Cc4ccccc4C)CC3)CC(=O)N(C3CC3)C2=O)cc1 20452212 NIWFOKJCASQTEY-NDEPHWFRSA-N 475.589 2.897 0 50 JFAA CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@@H]2OC(=O)c1ccc(OC)cc1 238808942 GAZDXIGXYWVWQX-OZCRPMAMSA-N 643.774 2.715 0 50 JFAA biogenic CSCC[C@H](C(=O)NCc1ccc(Cn2cccn2)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247507758 HLLCLNJYNZLJFQ-NJDAHSKKSA-N 454.596 2.845 0 50 JFAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253615013 RFDAIACWWDREDC-JCMFXLNCSA-N 465.631 2.565 0 50 JFAA COc1ccc([C@H]2Cn3nnc(CN4CCN(C(=O)COc5ccc(C)cc5)CC4)c3CO2)cc1 263618883 VYMGFTPVRSZFQX-RUZDIDTESA-N 477.565 2.590 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](C(=O)c4nccn4C)C3)CCC(=O)N2)c(F)c1 11788971 PIPQEXQCINSPSY-CJAUYULYSA-N 470.545 2.661 0 50 JFAA CCCC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(OC)c2OC)C3=O)CC1 11881491 ALEVBHOGYWAHPO-UHFFFAOYSA-N 451.523 2.949 0 50 JFAA Cc1ccccc1-c1cc(C(=O)N2CCC(N3CCC[C@@H](CO)C3)CC2)cc(-n2cnnn2)c1 11974743 OWUZRFUZTNEGLX-HXUWFJFHSA-N 460.582 2.947 0 50 JFAA O=C(C1=CCCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12247110 ISWQOXIFVYGGCT-SQJMNOBHSA-N 452.555 2.747 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(C/C=C/c3ccc(OC)cc3)C2)nn1 12281092 YDFNSZBAQNJLBN-WOYDCNIKSA-N 489.576 2.761 0 50 JFAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1nc(C)c[nH]1)CC2 14539861 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14751935 ZCUHIKZLXJNFQG-JWQCQUIFSA-N 451.611 2.824 0 50 JFAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)Cc1ccc3c(c1)OCO3)C2 14974867 XRMMVFMYJKFJLZ-UHFFFAOYSA-N 493.585 2.866 0 50 JFAA CCOc1ccc(CN2CCc3c(C(=O)N4CCSCC4)c(OC)cc(=O)n3CC2)cc1 19835618 GUHFIFWVSINFMS-UHFFFAOYSA-N 457.596 2.503 0 50 JFAA CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1 254736385 ININILNIEUCOEP-QHCPKHFHSA-N 496.560 2.963 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 409414755 WLRLERRWYBWRCG-JQVVWYNYSA-N 453.587 2.655 0 50 JFAA CC(=O)N[C@H](CC(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1)c1c(F)cccc1F 727572473 PSCMRCYPDHXCGS-MRXNPFEDSA-N 460.416 2.925 0 50 JFAA O=C(Nc1ccc(F)cc1)[C@@H]1CCc2ccccc2N1C(=O)Cn1nc2n(c1=O)CCCCC2 1338369134 SSVSYUKYJGYALK-NRFANRHFSA-N 463.513 2.897 0 50 JFAA CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2CC(=O)c2cnn(C)c2)c(Br)c1 1875346006 PQTOBRXXJYCFIE-HNNXBMFYSA-N 484.372 2.785 0 50 JFAA CCc1[nH]nc(C(=O)N2C[C@@H](NC(=O)[C@H]3CCCc4c[nH]nc43)CC3(CCOCC3)C2)c1Cl 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456.612 2.994 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 101324830 PSQRZRQDLYOJMP-PBFVBANWSA-N 454.504 2.948 0 50 JFAA C[C@]1(C2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc43)CC2)NC(=O)N(Cc2ccsc2)C1=O 299767465 LHRXCALDISNZFV-YADARESESA-N 466.563 2.672 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2nnc(O)c3ccccc23)c1 952961872 QLMTYOHYIILIFU-UHFFFAOYSA-N 492.941 2.815 0 50 JFAA CS(=O)(=O)Nc1ccc(COC(=O)[C@@H]2CC(=O)Nc3ccc(Br)cc32)cc1 1875342362 NZRUTZRHZZUOLL-OAHLLOKOSA-N 453.314 2.990 0 50 JFAA CC[C@@H](NC(C)=O)C(=O)NCc1ccc(CCNC(=O)c2cc(Cl)c(Cl)n2C)cc1 2325851375 YEJROKKBLXIPDH-QGZVFWFLSA-N 453.370 2.835 0 50 JFAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2c3c(nn2C)CCCC3)c(C)o1 11790071 FSSKUDBYIJCFOK-UHFFFAOYSA-N 457.556 2.954 0 50 JFAA CN(C[C@@H](O)c1ccccc1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 11912385 HHGMZFZIYLVUOQ-YWEHKCAJSA-N 471.557 2.903 0 50 JFAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 14536017 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GPIDUQZEUDAURA-MRXNPFEDSA-N 465.535 2.791 0 50 JFAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1 12468770 ZDAYBSLVLDJDCY-FUHWJXTLSA-N 453.465 2.614 0 50 JFAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)Cc1ccc(N3CCNC3=O)cc1)C2 14538765 RDSKVZWKRLEBQM-UHFFFAOYSA-N 492.624 2.869 0 50 JFAA CC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]32)cc1 18162299 YKBYLLJCTOVQHU-ZWKOTPCHSA-N 470.283 2.584 0 50 JFAA COc1cc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCC(C)C)ccc1O 248125400 FJZKABHJGTZDRK-GECPAALWSA-N 450.528 2.839 0 50 JFAA biogenic COc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccc(C)c4)C(=O)C3)CCC(=O)N2)c(F)c1 299762781 XWVKMJMADDKWQY-HHHXNRCGSA-N 481.568 2.985 0 50 JFAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](C(N)=O)c1ccccc1)C(=O)OC2 2325850392 WWALGBBSKLWFEA-ZGQNHIEXSA-N 452.507 2.991 0 50 JFAA COc1cc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc(OC)c1OC 1444416 MCURQIHXYFTUQN-UHFFFAOYSA-N 453.377 2.903 0 50 JFAA CCC(=O)N[C@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 8691453 HRKJWPNXWYFFIE-OAHLLOKOSA-N 464.806 2.993 0 50 JFAA O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8814333 IQVKUYLDWUUGGM-UHFFFAOYSA-N 473.565 2.650 0 50 JFAA Cc1nn(C)c(C)c1CN(C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O)C(C)C 12192078 FRBKCHSVDVACNG-AREMUKBSSA-N 485.604 2.562 0 50 JFAA COc1cc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3C)cc2c1OCO2 14732533 ZYUDRBPGKXEXKH-UHFFFAOYSA-N 466.538 2.680 0 50 JFAA CCOC(=O)C1CCN(C2CCN(C(=O)C[C@]3(c4ccccc4C)CC(=O)N(CC)C3=O)CC2)CC1 14982425 SKLBYJCHSVAHQP-MUUNZHRXSA-N 497.636 2.668 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)C2=O)cc1 409415124 UGLFKQGMTPSJCI-PKVRHFRDSA-N 492.620 2.927 0 50 JFAA O=C1NCCCN(C(=O)c2cccn2C(F)F)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875241683 VYODGCNEYPWVBI-BNJIMDBKSA-N 497.546 2.572 0 50 JFAA CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1 2520559 ININILNIEUCOEP-RNHBDSLOSA-N 496.560 2.963 0 50 JFAA Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1I 2818814 KQVXBKCXXQVNAW-UHFFFAOYSA-N 486.331 2.873 0 50 JFAA Cc1cc(=O)c(C(=O)N[C@H]2CCCCNC2=O)c(CCc2ccccc2)n1Cc1ccccn1 12245787 VGZTUTSCXSQJDV-QFIPXVFZSA-N 458.562 2.784 0 50 JFAA CC[C@H](O)C1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 12248123 YVVIMKKZPUWEJI-RBJSKKJNSA-N 493.604 2.947 0 50 JFAA COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(Cc3ccccc3)C2)cc1OC 14542180 YTAZINQPWJFSPS-DNQXCXABSA-N 467.610 2.791 0 50 JFAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)c2ccncc2)CC3)cc1 14733723 LDACJQKSZZYIHG-UHFFFAOYSA-N 482.544 2.859 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CCCc1ccccc1)CC2 14884584 KQTNIERHJILURK-QFIPXVFZSA-N 481.593 2.516 0 50 JFAA Cc1ccccc1[C@]1(CC(=O)N2CCN(c3cnccn3)CC2)CC(=O)N(Cc2ccccc2)C1=O 14994522 ZNCASHUZALDONK-NDEPHWFRSA-N 483.572 2.721 0 50 JFAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc3c(c1)CCO3)CC2 20997921 YWLFBOQNWHRCLP-UHFFFAOYSA-N 489.572 2.789 0 50 JFAA C=CC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 25725852 XRMBQHTWUBGQDN-UHFFFAOYSA-N 466.527 2.713 0 50 JFAA O=S1(=O)CC[C@H](Cc2nnc(SC[C@@H]3CN(Cc4ccccc4Cl)CCO3)o2)C1 229583073 WXZYQMWULKCCDV-ZBFHGGJFSA-N 458.005 2.693 0 50 JFAA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 257372905 YTQVCBMLJUWKIU-VPUFHXBCSA-N 474.598 2.729 0 50 JFAA COc1cc2ncn(CC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c(=O)c2cc1OC 1775942440 NJHDRKNUHRIAJK-UAPYVXQJSA-N 490.560 2.745 0 50 JFAA CC[C@H](C)CN(CC)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 1875327455 YCDLYNXBDZZQIR-SFHVURJKSA-N 464.632 2.904 0 50 JFAA Cc1cnc2c(S(=O)(=O)N[C@H](C)Cc3nc(-c4cccn(C5CC5)c4=O)no3)cccc2c1 1875346657 KNZOKWOCDJWMIM-OAHLLOKOSA-N 465.535 2.999 0 50 JFAA CCOC(=O)C[C@@H](NC(=O)[C@H](C)n1cc(Cn2cc(Cl)cn2)nn1)c1cccc(OC)c1 2325843901 SQOIMZOZROYHBX-IFXJQAMLSA-N 460.922 2.557 0 50 JFAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1 1819632 CJHUMFNBWGDFSM-HQMFNGAOSA-N 479.583 2.595 0 50 JFAA C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N 2015558 BTNNPSLJPBRMLZ-GHRIWEEISA-N 466.456 2.630 0 50 JFAA world COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)c1 6242350 PWUJGRYWKPMBJI-IYMWYRQMSA-N 479.558 2.599 0 50 JFAA CN(C(=O)Cn1cccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 11870234 TWSGTGZMMPKVKI-JOCHJYFZSA-N 451.596 2.891 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1C)c(=O)n2-c1ccccc1 12463116 HQKQAPUPVZVREQ-UHFFFAOYSA-N 458.474 2.590 0 50 JFAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@@H](C)CCn1cccn1)CC2 14532664 BEGAMYMJKRCHCJ-FQEVSTJZSA-N 469.586 2.616 0 50 JFAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)C1=O 14534478 PFMUELOJJZCPAC-UHFFFAOYSA-N 483.565 2.855 0 50 JFAA CNC(=O)c1cn(CCC(C)C)cc(C(=O)NCCN2CCC(c3ccccc3)CC2)c1=O 15070077 KFTLGJPVKXHSFG-UHFFFAOYSA-N 452.599 2.863 0 50 JFAA CSCC[C@H](NC(=O)CC[C@H]1N=C(O)N(c2ccccc2)C1=O)c1nnc2ccccn12 252501101 UCOZOMIKXOAYHI-DLBZAZTESA-N 452.540 2.749 0 50 JFAA COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(=O)cc(C)oc12 824159307 VXGWNYQBAFTZAQ-GOSISDBHSA-N 465.462 2.536 0 50 JFAA biogenic CC(=O)N1CCC[C@@H](c2nc(-c3ccc(N(C)C)nc3)nn2C[C@@H]2COc3ccccc3O2)C1 1875335474 NBGVISFXNJKDMG-WOJBJXKFSA-N 462.554 2.972 0 50 JFAA Cc1cccc(Cn2c(SCC(=O)OCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1 624043 DAXMUKNQOXASLN-UHFFFAOYSA-N 450.520 2.616 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(Br)c2)c1 6645415 BEJCFFVPTDLCPW-UHFFFAOYSA-N 458.286 2.832 0 50 JFAA COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccncc2)cc1 9846882 QJOZDYZVNYLMGV-FQEVSTJZSA-N 475.530 2.766 0 50 JFAA COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 11785283 HIKGUWKCNDRIOI-UHFFFAOYSA-N 462.524 2.708 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3cc(CC(C)C)n[nH]3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789284 IKSVBGVXVZPFDN-YADARESESA-N 459.591 2.730 0 50 JFAA Cc1cc2ccccc2n1CCN(C)C(=O)COc1ccc(N2CCN(c3ccccn3)CC2)nn1 11910554 GKWPBWVOISACHM-UHFFFAOYSA-N 485.592 2.999 0 50 JFAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)CCc2ccc4c(c2)OCO4)C3)n(C)n1 12247366 PPDGPZZSPDBDNB-UHFFFAOYSA-N 489.576 2.862 0 50 JFAA O=C(NCCN1CCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14970748 HANOEUURZRFQIH-OAQYLSRUSA-N 472.630 2.696 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(Cc3ccccn3)CC1)C2)c1cccs1 14981879 SLUMWUDCMPMSCE-HNNXBMFYSA-N 481.603 2.941 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 15022237 HYBOVSJRJVUKAN-OLWVPUELSA-N 485.418 2.865 0 50 JFAA COC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)sc2c1CCCC2 16189916 MGKWLJJYBPIQQE-UHFFFAOYSA-N 466.537 2.547 0 50 JFAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253615014 RFDAIACWWDREDC-MCRQJZNWSA-N 465.631 2.565 0 50 JFAA COc1ccc(C(=O)[C@@H](NCCn2cnc3ccccc3c2=O)c2oc(C)cc(=O)c2O)cc1 1848443030 SIBBXVUKWVDNAT-OAQYLSRUSA-N 461.474 2.586 0 50 JFAA Cn1cc([C@H]2C[C@@H](C(=O)O)CN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)C2)cn1 1875318431 PGTULOMTUIJZKG-UONOGXRCSA-N 483.575 2.637 0 50 JFAA C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 1875333731 JMUNVIUHQKGRRU-HSZRJFAPSA-N 454.502 2.538 0 50 JFAA COc1cc(OC)c(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c(OC)c1 11788448 MMZKYCPNZGYXHU-GOSISDBHSA-N 495.580 2.618 0 50 JFAA O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)CCN3CCCCC3)CC2)[C@H]1O)c1cccnc1 11965335 UILCGZQSSNYSPG-RPBOFIJWSA-N 462.594 2.663 0 50 JFAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)Cn1nc(C)cc1C)CC2 12039412 VPBKCHJJLJJPDC-RPBOFIJWSA-N 482.625 2.919 0 50 JFAA O=C(Cc1ccc(F)cc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12152113 BWCFWCQQUFFILL-HFZDXXHNSA-N 480.540 2.628 0 50 JFAA CN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)(c2ccccc2Cl)C1=O 12511237 GJWOZAUSHMLFBH-XDHUDOTRSA-N 453.926 2.873 0 50 JFAA Cn1nc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccccn3)C2)c2ccccc2c1=O 14539507 LCSHEIDIHIEPJG-NRFANRHFSA-N 489.576 2.531 0 50 JFAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCn1ccc(C)n1)C2)c1ccccc1 14978021 KKTTVJJWHZIRTD-VWLOTQADSA-N 461.566 2.874 0 50 JFAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(Oc2ccccc2)CC1 242292537 YNBJQWHGKBDBRR-HXUWFJFHSA-N 464.971 2.800 0 50 JFAA COc1cc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 248125406 FJZKABHJGTZDRK-YOEKFXIASA-N 450.528 2.839 0 50 JFAA biogenic COc1cccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)c1OC 299794198 IJFKMQQJIJKREZ-LJQANCHMSA-N 465.550 2.801 0 50 JFAA C[C@@]1(c2cccc(CNC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 1322279361 MBVVOOWWKVSEMA-CUNXSJBXSA-N 484.512 2.613 0 50 JFAA CC(C)(C)n1cc([C@H]2N(C(=O)[C@](C)(O)CN3Cc4ccccc4C3=O)CC23CCOCC3)cn1 2325756206 LMXQUOAKMMCWID-PXDATVDWSA-N 466.582 2.725 0 50 JFAA Cn1ccnc1Sc1nc2c(c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)n1C 1005120 RWWOGJRRQBFJOK-UHFFFAOYSA-N 451.339 2.674 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789552 POPCSXIKUOEBRN-BXKMTCNYSA-N 453.543 2.685 0 50 JFAA CC[C@@H](C)C(=O)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 11814903 XNRUHCWDIVQPKV-FQRUVTKNSA-N 454.615 2.900 0 50 JFAA CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)CC1 16487710 FPMKAJVFPZDJCP-UHFFFAOYSA-N 472.991 2.695 0 50 JFAA COc1ccc(OC)c2nc(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)[C@H]3CCCO3)cc12 19336487 VRPHPFUOWJMBSQ-JOCHJYFZSA-N 484.597 2.838 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c([C@H]3CCCOC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387194 TUTQMXDZTLAQFE-NRFANRHFSA-N 495.605 2.848 0 50 JFAA Cc1noc(C)c1CN1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356133757 BKQZPFZSICHDDC-XAJLNHFYSA-N 477.609 2.730 0 50 JFAA Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 2378229 CEHFBXADKDYZGN-UHFFFAOYSA-N 463.537 2.813 0 50 JFAA COc1ccc(CCNc2ncnc3sc(C(=O)N4CCCN(C=O)CC4)c(C)c23)cc1OC 12125812 MDYAUFZSMHHOPB-UHFFFAOYSA-N 483.594 2.976 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)CC1CC1)C2 12278417 JRRIKKZGNYEDKX-UHFFFAOYSA-N 466.556 2.837 0 50 JFAA O=C(NCc1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2)[C@@H]1CCOC1 14998091 SSBJWDXIGAUSNT-QGZVFWFLSA-N 455.946 2.903 0 50 JFAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@@]23C=C[C@H]1O3 252695024 TYISQZWULVEIOK-DNRBGDKYSA-N 457.486 2.542 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O 409413685 KCPPXCABDVTJRM-VJBMBRPKSA-N 486.613 2.640 0 50 JFAA COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090037 XEXIUBOPTPWLGN-QGZVFWFLSA-N 471.510 2.549 0 50 JFAA COc1ccc([C@H](CC(=O)NC2CCN(CC(N)=O)CC2)c2ccc3cccnc3c2O)cc1 1776111160 CGNCDTRFFFAHAF-QFIPXVFZSA-N 462.550 2.537 0 50 JFAA O=C1N[C@H](CC(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccncc3)C2)c2ccccc21 14534159 CKXXJJLNXVCTRR-ZJSXRUAMSA-N 476.577 2.845 0 50 JFAA O=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCC(Oc3cccnc3)CC2)c1 14887067 YKVMYXWITOYFDM-UHFFFAOYSA-N 461.522 2.950 0 50 JFAA CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O 229897814 WAYVESFLRNAGLK-NBGIEHNGSA-N 450.514 2.940 0 50 JFAA O=C(O)c1ccc(-c2cn(C[C@@H]3CCN(C(=O)[C@@H]4Cc5cc(F)cc(F)c5O4)C3)nn2)cc1 1875357047 ZCTLGRWOPHKIRJ-XCLFUZPHSA-N 454.433 2.774 0 50 JFAA O=C1C(=CN[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Br)c1 2082947976 OBWIRIJGZVMJQF-CQSZACIVSA-N 461.337 2.754 0 50 JFAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1 1819630 CJHUMFNBWGDFSM-LAFOYAEKSA-N 479.583 2.595 0 50 JFAA CCCc1cc(CN(C)C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(CCOC)C2=O)n[nH]1 11966417 JLGOPTJOOSCDAA-HSZRJFAPSA-N 460.962 2.707 0 50 JFAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)c1cc3ccccc3o1)CC2 12048980 PFQDLHGBMAENDI-LAUBAEHRSA-N 451.527 2.573 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)c3cn4ccccc4n3)CC2=O)cs1 14531219 LSYWGYYKCYCPLP-HXUWFJFHSA-N 476.562 2.564 0 50 JFAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22238521 SQOZWDNXTMXWJW-UHFFFAOYSA-N 483.546 2.945 0 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COC(=O)c1ccccc1C(=O)N1CCc2c(cnc(C)c2CNS(=O)(=O)c2cccs2)C1 11791487 FSTDHDVJZRGGHS-UHFFFAOYSA-N 485.587 2.915 0 50 JFAA COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(C(=O)c1occc1C)CC2 12156923 UREYTTVSFLHIBE-UHFFFAOYSA-N 471.535 2.621 0 50 JFAA COc1cc(CN2CCC([C@@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)cc(OC)c1OC 12166892 WKLKQNIETYDPBR-RUZDIDTESA-N 471.529 2.884 0 50 JFAA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2 12457212 MPKHXIVRWZICHP-KYSVXTPLSA-N 455.534 2.523 0 50 JFAA CCn1nc(C)c(CN2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)c1C 14541701 UGRUSEOZUHVUHA-DEOSSOPVSA-N 481.641 2.762 0 50 JFAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(C(=O)c2csc(C)n2)C3)cc1 14755212 JAZOOYDGWRCHAN-UHFFFAOYSA-N 453.568 2.800 0 50 JFAA CCOc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccc(OC)cc2)cc1 14989974 OFNQMVOVAVQDKA-YKSBVNFPSA-N 493.564 2.604 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccsc3)C2)nn1 14998218 KMFBYVFEIQNBJR-QUCCMNQESA-N 473.986 2.954 0 50 JFAA COc1ccc(CN2C(=O)[C@H](CC(=O)N[C@H](CC(C)C)c3nnc4ccccn34)N=C2O)cc1 253394442 BDQHQOCXODKOJJ-MOPGFXCFSA-N 464.526 2.656 0 50 JFAA C[C@H](NC(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CC(=O)N2C 728397475 QPLAKVBBTKJBBF-INIZCTEOSA-N 469.973 2.568 0 50 JFAA O=C(NCCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1cc2c([nH]c3ccccc32)c(=O)s1 888088338 NBKNLQWHJNQSCQ-HOTGVXAUSA-N 460.559 2.754 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1 9845864 XOUGAZHGJNQNIL-UHFFFAOYSA-N 497.976 2.971 0 50 JFAA O=C(Cc1ccc(F)c(F)c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11881597 OSLUUKOIKDRSET-SIBVEZHUSA-N 498.530 2.767 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O 11982042 BWLRSNDETICBNM-SANMLTNESA-N 485.531 2.926 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2ccc(C(=O)OC)cc2)CC3)CC1 12099899 SSIQZKQKEIHYMO-OAQYLSRUSA-N 457.571 2.812 0 50 JFAA CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3cccc(F)c3)c2C(=O)OC)C1 12244354 IYXHCWITQPFOME-UHFFFAOYSA-N 454.545 2.837 0 50 JFAA COc1cc(CNCc2ccc(C)c(F)c2F)ccc1OC[C@@H](O)CN1CCC(O)CC1 12764274 KFEQBNOQJRJXBJ-FQEVSTJZSA-N 450.526 2.768 0 50 JFAA CCOC(=O)[C@H](C(=O)NCCNC(=O)[C@H](C(=O)OCC)C1CCCCC1)C1CCCCC1 13893984 DAWHUGSLWRCBRZ-BGYRXZFFSA-N 452.592 2.738 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3cccnc3C)CC2=O)cc1 14532582 OUGVUORQZMKMKL-HSZRJFAPSA-N 460.534 2.864 0 50 JFAA COc1cccc(CO[C@@H]2CN(C(=O)Cc3csc(C)n3)CC(=O)N(Cc3ccccn3)C2)c1 14744996 FWXYEJBHESNKRM-QHCPKHFHSA-N 480.590 2.854 0 50 JFAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(C(=O)c2cn4ccccc4n2)C3)cc1 14752865 IQCPURRBKAMPBH-UHFFFAOYSA-N 472.549 2.682 0 50 JFAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)NCc2ccccc2Cl)C2=C1C(=O)OC2 169758105 VYSPHYDOXRYVAD-NRFANRHFSA-N 455.898 2.932 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C(=O)c1cc(-c3ccccc3)no1)CC2 299788110 RPWXDLKGCSHHCV-UHFFFAOYSA-N 488.500 2.733 0 50 JFAA C[C@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O 1325453542 QOCPNUSPKFKMOV-HFJWLAOPSA-N 456.502 2.564 0 50 JFAA COc1ccc2cc1OCCCN(CC1CC1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775983729 SDZJQIKPHRRAHV-DEOSSOPVSA-N 484.597 2.910 0 50 JFAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cn(C)c2ccccc12 1857740060 FZXYZURVFDSJQR-VQTJNVASSA-N 474.561 2.789 0 50 JFAA CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccc(F)cc1 9116863 WMJWVIAQYBYMRH-HXUWFJFHSA-N 461.559 2.699 0 50 JFAA CC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)/C=C/c1ccccc1Cl)CC2 11814733 AYZCEWQAIULGEQ-XTXLJPNXSA-N 473.021 2.795 0 50 JFAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)[C@H]1COc3ccccc3C1)CC2 11972992 RNDJIUYLBWXHPM-LJQANCHMSA-N 494.569 2.911 0 50 JFAA CN1C(=O)C[C@@](CC(=O)N2CCN(C3CCCC3)C(=O)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12034470 ALCJSWDORHBWNC-MUUNZHRXSA-N 473.573 2.984 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc3ncccc13)CC2 12036209 IUFSGZUQYHNMBK-FQEVSTJZSA-N 490.604 2.962 0 50 JFAA Cc1cnc(C)c(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(C4CCCC4)C3=O)CC2)n1 12040823 ICRZTLJNZZFYCW-HHHXNRCGSA-N 493.583 2.911 0 50 JFAA O=C(CCc1ccccn1)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1 14733744 JAWVXDSCJDMJQY-DEOSSOPVSA-N 451.567 2.697 0 50 JFAA O=C(NCCn1ccnc1)c1cc(NCc2ccc3c(c2)CCO3)cc(S(=O)(=O)N2CCCC2)c1 14754201 ABZVMSFMBVFRAG-UHFFFAOYSA-N 495.605 2.645 0 50 JFAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccncc5)CC4)c3CO2)cc1 169758896 VLYCBEJCADWGQN-HSZRJFAPSA-N 475.549 2.727 0 50 JFAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1cccc(-c3ncc[nH]3)c1)CCCC(=O)NCCO2 1857671641 NAGRMHPHTYMHFE-UHFFFAOYSA-N 475.549 2.546 0 50 JFAA CC(C)Cc1cc(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)no1 1875242415 REKPTWQFBBCVFV-FQEVSTJZSA-N 454.571 2.906 0 50 JFAA CCc1c(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)oc2ccccc12 2325895825 KSWONUZXOOAOSM-FQEVSTJZSA-N 487.512 2.759 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 1194285 ICBUDWVWCZVXKQ-AFHVAHMMSA-N 478.526 2.536 0 50 JFAA COc1cccc(CCNc2ncnc3sc(C(=O)N4CCCN(C=O)CC4)c(C)c23)c1 11974709 JPQDQFJGVQNHTK-UHFFFAOYSA-N 453.568 2.967 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)C1(C)CCCCC1)CC2 12246867 SSOKQBRLDCNWND-UHFFFAOYSA-N 453.539 2.964 0 50 JFAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)c3cscn3)CC2=O)c1 14543565 VIYNLBCWJCSWLJ-IBGZPJMESA-N 470.551 2.827 0 50 JFAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 16282148 YEHBPZKUGNXFFZ-UHFFFAOYSA-N 498.399 2.538 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N[C@@H]1CCN(Cc3ccccc3)C1)C2)c1cccnc1 39460993 CWJNVSPWGNCOJX-RTBURBONSA-N 475.574 2.926 0 50 JFAA O=C(NCCc1ccccc1)N1CCN(Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1 263618162 RNTJGCUUUMYHBB-XMMPIXPASA-N 464.545 2.759 0 50 JFAA COc1ccc(OC)c(-c2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)c(N3CCN(C)CC3)n2)c1 299776030 MSKCQAHRQPDYRO-HDICACEKSA-N 454.571 2.767 0 50 JFAA CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1cnc2c(Cl)cnn2c1 1436541809 OIYGVIXKZAOKCX-FQEVSTJZSA-N 452.946 2.906 0 50 JFAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)cc1 1857526730 VKZXFUHURNYCBB-LJQANCHMSA-N 473.485 2.715 0 50 JFAA C[C@H](Cn1cc(-c2ccc3cnccc3c2)nn1)NC(=O)C[C@]1(C(F)(F)F)CCC(=O)NC1 1875361463 SRYXIJYYBKFLDN-SPLOXXLWSA-N 460.460 2.847 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 653597 MSNHETKJVMHXIZ-JAORQVBISA-N 468.531 2.717 0 50 JFAA CCNC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1 1184722 LIMOBNICKZUDJC-QGZVFWFLSA-N 489.395 2.618 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2ccc(F)cc2)sc2c1CCN(C(=O)CC1CC1)C2 12041008 XQSGNMMBWBAPGA-UHFFFAOYSA-N 466.556 2.837 0 50 JFAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)c1cc(C)nn1C)C2 12181918 HMENJKNVDPKZEQ-UHFFFAOYSA-N 488.591 2.884 0 50 JFAA Cc1cccc(CC(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c1 12242987 XESCXQQRZTUOJO-AJTFRIOCSA-N 476.577 2.797 0 50 JFAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(C(=O)CCC(F)(F)F)CC2=O)cs1 14541416 SCHCHYALFLWYSK-KRWDZBQOSA-N 456.490 2.945 0 50 JFAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccncc1)CC2 14752184 HMMKADZCWCDZQM-UHFFFAOYSA-N 452.555 2.926 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)[C@@H](C)c2nc(C)cs2)(c2ccccc2OC)C1=O 14879900 GRIKDDVQAQCMNX-QMHKHESXSA-N 459.568 2.713 0 50 JFAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)NCc2ccc(-n3cccn3)cc2)c1 14972573 IXNYDDGQVYJWKT-UHFFFAOYSA-N 458.522 2.965 0 50 JFAA CC(C)C[C@H](C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 248290272 SFOQRBIETOXIGZ-CKEIUWERSA-N 455.540 2.542 0 50 JFAA Cc1noc(C)c1CC(=O)NC1CCN(Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 263617692 PCJFZRWAWBBFSE-QHCPKHFHSA-N 468.533 2.617 0 50 JFAA O=C(CCn1nnc2ccccc2c1=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942335 AMMVGLCLKZKWMP-NRFANRHFSA-N 467.529 2.738 0 50 JFAA Cc1cccc2nc([C@@H]3CN(C(=O)CSCc4cc(=O)n5ccsc5n4)CCO3)cn12 1875268369 WXIQDMIIQWTOPH-KRWDZBQOSA-N 455.565 2.545 0 50 JFAA CC(C)c1noc(C[C@@]2(O)CCCN(CCCN3CCC[C@@](O)(Cc4nc(C(C)C)no4)C3)C2)n1 2325757699 RFBRALWWJNMTLJ-PLQXJYEYSA-N 490.649 2.529 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 631659 APBZPVCCOAJROL-VLOXRPPESA-N 482.533 2.955 0 50 JFAA Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c(C)c1 878954 QRHREWZVWZQWCF-UHFFFAOYSA-N 479.624 2.883 0 50 JFAA O=C(Nc1ccc(I)cc1C(=O)NC[C@H]1CCCO1)c1cccnc1 1120891 VXGUDYHHAWYVQQ-CQSZACIVSA-N 451.264 2.847 0 50 JFAA COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)cc1OC 1128168 NQBYBCSFSPNLCV-ZDLGFXPLSA-N 460.353 2.573 0 50 JFAA O=C(O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1 2303084 RDMSPALJZAUPDH-UHFFFAOYSA-N 492.396 2.984 0 50 JFAA O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 12167314 AHHYULIEHOKJSJ-UHFFFAOYSA-N 485.947 2.759 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCC2CCCCC2)sc2c1CCN(C(=O)c1snnc1C)C2 12456996 DNRQTLAOVNEAHR-UHFFFAOYSA-N 498.652 2.752 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1cc(Br)ccc1OC 13153512 UEFCRCRJRYXOGX-WWNBULGVSA-N 457.317 2.624 0 50 JFAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NC1CCN(Cc3ccccc3)CC1)C2 14539252 QQJHTTDLEKJNFN-QHCPKHFHSA-N 465.642 2.877 0 50 JFAA CC(=O)N1CCC(Nc2cc(C(=O)NC3Cc4ccccc4C3)cc(S(=O)(=O)NC(C)C)c2)CC1 14745256 FVKGTTYLWQUNDT-UHFFFAOYSA-N 498.649 2.693 0 50 JFAA COc1ccc(CN2CCc3nnc(CNC(=O)c4ccccc4)n3CC2)c(Cl)c1OC 20601199 DLLZZVLNAJHGLT-UHFFFAOYSA-N 455.946 2.937 0 50 JFAA O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 100115511 FMZPAZXFLVCNTQ-GOSISDBHSA-N 461.440 2.884 0 50 JFAA O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 1248379376 FIDLLEYNNRGVFR-CTNGQTDRSA-N 483.496 2.978 0 50 JFAA Cc1nn(C)c2nc(C(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)ccc12 1875288207 SDIVLCRKPRYLJR-HNNXBMFYSA-N 453.510 2.998 0 50 JFAA O=C(CCS(=O)(=O)NC(=O)c1ncc(F)c2ccccc12)N[C@H]1CCO[C@H](c2ccccc2)C1 1875342527 VNXMCUIEKLJQBN-UWJYYQICSA-N 485.537 2.860 0 50 JFAA Cc1ccnc(-n2cc(S(=O)(=O)NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)cn2)c1 2325819965 WQPCYCGMYPRDOM-DLBZAZTESA-N 461.341 2.947 0 50 JFAA COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 886246 UAQGVQXHHVKHOW-QGZVFWFLSA-N 495.623 2.663 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cc(Br)ccc1OC 4197372 UEFCRCRJRYXOGX-VIPLHTEESA-N 457.317 2.624 0 50 JFAA COc1ccccc1OC1CCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(C)C2=O)CC1 12003366 PVVUGLSFJNECFU-VWLOTQADSA-N 454.498 2.921 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)c3ccc4[nH]cnc4c3)CC2=O)cs1 14542131 GBZLRUDKWKOBAJ-HXUWFJFHSA-N 476.562 2.793 0 50 JFAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccncc2)C1 14754812 MRJWBLQRFYNPKQ-ISKFKSNPSA-N 461.610 2.692 0 50 JFAA COc1ccccc1/C=C/CN1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1 14966931 ZGNYUAFCQIATCT-GQCTYLIASA-N 463.557 2.899 0 50 JFAA COc1ccc(CCNC(=O)c2sc3ncnc(NCCN4CCOCC4)c3c2C)cc1 14979959 IDDMOVOKZXEYTE-UHFFFAOYSA-N 455.584 2.725 0 50 JFAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)Cc1ccsc1)C2 15068599 UONJVBKPBKKUOX-UHFFFAOYSA-N 453.593 2.777 0 50 JFAA Cc1nc(CN2CCN(C3CCN(c4ccc(C(=O)N5CCOCC5)cc4)CC3)CC2)cs1 19840881 SLOVNAQJDMVIIU-UHFFFAOYSA-N 469.655 2.711 0 50 JFAA Cc1cc(C)c(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)c(C)c1 20344438 YTKYLWWEYPEAKN-UHFFFAOYSA-N 477.565 2.594 0 50 JFAA COCCCN1C(=O)c2cccc(N3CCN(Cc4cccn4-c4ccccn4)CC3)c2C1=O 64031666 QOUVFJPYZICKFO-UHFFFAOYSA-N 459.550 2.827 0 50 JFAA Cc1nccn1-c1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ncn1 67602202 VGWUAMRWFCIYSO-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 226945582 YFOINETTYTXGJA-VGOFRKELSA-N 489.569 2.540 0 50 JFAA COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C[C@H](C)C[C@@H](C)C3)C2=O)cc1OC 229353802 NBCHGDUEROXYHN-WKVLGULQSA-N 461.584 2.834 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCc1ccccc1 245257469 ZYMMEQUUIIJDNJ-JBACZVJFSA-N 489.613 2.774 0 50 JFAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2nc(O)c3sccc3n2)CCCN1 1875240430 CREZAUUGJQUTLX-SFHVURJKSA-N 467.595 2.789 0 50 JFAA CC1(C)[C@H]2C[C@H](C(=O)N3Cc4ccccc4C[C@@H]3CNC(=O)c3ccc4nnc(O)n4c3)C[C@H]21 1875360227 BWGPHDZRGWTXTK-NCYKPQTJSA-N 459.550 2.800 0 50 JFAA O=C(N/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1)c1ccccc1Br 862651 IGSTVQANNBVILI-GZTJUZNOSA-N 459.296 2.808 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 1466904 IDDDJRUQGQSLNP-PZHBDVNGSA-N 492.553 2.594 0 50 JFAA CCn1cc(CN2CCC([C@@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)c(C)n1 12034776 KESJMVWZEWGMJV-AREMUKBSSA-N 483.613 2.612 0 50 JFAA COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 13618493 JHEPXJLYAZQYQD-CQSZACIVSA-N 478.592 2.570 0 50 JFAA Cc1nc(C)c(CC(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)s1 14530401 JMHIOZAJZOCPIZ-QFIPXVFZSA-N 498.649 2.571 0 50 JFAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1cccnc1)CC2 14740652 XJXVROSSSNHGQA-UHFFFAOYSA-N 458.547 2.911 0 50 JFAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1)c1ccc(Br)cc1 14748954 MMFXKNSJMXEHRP-FHWLQOOXSA-N 488.407 2.580 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3cccnc3OC)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 14889365 RRMWRFIVZFUMGS-DFBJGRDBSA-N 471.602 2.517 0 50 JFAA O=C(c1cn(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nn1)N1CCCC1 20271851 WHXMKDJTZYKDJX-UHFFFAOYSA-N 457.478 2.559 0 50 JFAA Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O 20352318 FGHRVFSJUODRRR-UHFFFAOYSA-N 471.579 2.665 0 50 JFAA COc1ccccc1[C@@H](CNC(=O)Cc1ncc(Cl)s1)NC(=O)Cn1cc(Cl)cn1 1875340523 GQQUAYPTISCYOH-CQSZACIVSA-N 468.366 2.871 0 50 JFAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(I)cc2)cc1 2858038 FPFVTBZAWAEYEA-INIZCTEOSA-N 484.315 2.918 0 50 JFAA COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(C(=O)Cc1cccc(Cl)c1)CC2 11785361 LLOMBINDNNGJDA-UHFFFAOYSA-N 481.936 2.890 0 50 JFAA C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(CN3CCCCC3)s1)CC2 11872049 BSHGREKBRMYPCM-IBGZPJMESA-N 486.686 2.988 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3cccc(C)n3)CC2)C1=O 12151933 FOFBINYEHFFMGH-VWLOTQADSA-N 454.546 2.921 0 50 JFAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)[C@@H]2CCOC2)CC3)c1 14988667 NBCZBFLGQNPIEI-TZIWHRDSSA-N 453.587 2.833 0 50 JFAA O=C(c1ccoc1)N1CCN([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 238901335 LKYXCQICCPNKJE-UXHICEINSA-N 451.976 2.981 0 50 JFAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 247859785 VWQFHLSYXDDIMQ-LUCIHVKJSA-N 465.893 2.558 0 50 JFAA O=C(Nc1ncccn1)C1CCN(C(=O)NCc2cnn(-c3ccc(Br)cc3)c2)CC1 1875316323 IVPWTDAZRAHMTG-UHFFFAOYSA-N 484.358 2.985 0 50 JFAA C[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)[C@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O 1875321975 DGOGHDKFTUWLPE-SGTLLEGYSA-N 467.913 2.666 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cc(C4CCCC4)[nH]n3)c(Br)cc21 2325825492 RJLUTURUZBEDQI-UHFFFAOYSA-N 454.350 2.821 0 50 JFAA O=C1NC(=O)[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)N1 12167106 IZSNGANCDVNXDJ-XMMPIXPASA-N 469.925 2.671 0 50 JFAA O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1 12374802 CCAIMBPRSDDPNN-JOCHJYFZSA-N 460.559 2.824 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)C3CCOCC3)C2)c1 14534992 HHPQDMJRWBQERO-VWLOTQADSA-N 466.578 2.921 0 50 JFAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(C(=O)OC)cc2)CN1Cc1ccccc1Cl 23361904 FBJCJNAYMAJDIN-UNMCSNQZSA-N 459.974 2.622 0 50 JFAA CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O 229889856 NPPONKHEHCSPER-CUNXSJBXSA-N 490.560 2.526 0 50 JFAA O=C1NCCCCN(C(=O)c2cnc3ccccc3c2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2 1704316464 QLHBKGMQGQRKIK-AHWVRZQESA-N 499.615 2.850 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 1772492715 APDGGZSKDNZHTG-PCXUCGPOSA-N 478.593 2.932 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCNc3ncccn3)CCN(Cc3ccccc3)CC2)o1 1776111697 LVHSXQVJGIPUCX-UHFFFAOYSA-N 477.565 2.596 0 50 JFAA CN(C)CCNC(=O)c1ccc(CNC(=O)c2ccn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)cc1 1875325037 GNDSWTULMWVGDG-OAQYLSRUSA-N 498.628 2.677 0 50 JFAA Cn1c(=O)oc2ccc(CNS(=O)(=O)c3cccc(N4CCO[C@H](C(C)(C)C)CC4)n3)cc21 1875336388 YUSCJNLESQGQHE-IBGZPJMESA-N 474.583 2.646 0 50 JFAA C[C@@H](NC(=O)[C@H]1C[C@H](n2cc(-c3cc(C(F)(F)F)cc(C(=O)O)c3N)nn2)C1)c1cn[nH]c1 1875355376 IDTSMJLJZNKLJT-GIPNMCIBSA-N 463.420 2.796 0 50 JFAA O=C1C[C@@](O)(C(=O)N[C@@H]2COc3cccc(Br)c3C2)c2cc(Br)ccc2N1 2325861633 WDAHBXGQHPICFH-WLRWDXFRSA-N 496.155 2.861 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 2858603 ZXANVCKKVNHTBD-INIZCTEOSA-N 483.612 2.519 0 50 JFAA Cc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1 4022977 DVEZKBOZQVXUHX-UHFFFAOYSA-N 481.415 2.641 0 50 JFAA O=C(Cc1ccc(F)c(F)c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11881598 OSLUUKOIKDRSET-AFMDSPMNSA-N 498.530 2.767 0 50 JFAA C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2 11973930 SKSFETBFEHHLPF-AWEZNQCLSA-N 455.465 2.834 0 50 JFAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 12039070 ZYTFBEVAVUDZQX-FSQFJQELSA-N 491.563 2.963 0 50 JFAA COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 13546684 OZJSIUNNRNCCHU-HMMYKYKNSA-N 465.531 2.858 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@@H]2CC=CCC2)C1 14541004 LTRFKBLMJJGEQT-DHIUTWEWSA-N 455.599 2.510 0 50 JFAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@@H]1CCS(=O)(=O)C1 14967702 CQCBJEDHNZYZRR-QGZVFWFLSA-N 459.593 2.707 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)CCOc2ccc(C)cc2)(c2ccccc2F)C1=O 15000934 CDEPJWJBPCZRIC-VWLOTQADSA-N 456.514 2.705 0 50 JFAA COc1ccc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(F)c2)c2cccnc12 55071359 PZVHZGCOHHZDMP-OAQYLSRUSA-N 450.514 2.732 0 50 JFAA COC(=O)C[C@H](c1c(O)cc(C)n(CC(=O)O)c1=O)c1cc2cc(OC)ccc2n(CC(C)C)c1=O 217893629 JMHBFLOXIGGYSJ-SFHVURJKSA-N 498.532 2.621 0 50 JFAA biogenic C[C@H](CCC(=O)NCC(=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]3C[C@@H](O)[C@@]12C 253497645 RFDAIACWWDREDC-ITNYSAMESA-N 465.631 2.565 0 50 JFAA endogenous,in-man CCc1ccc(OC[C@H](O)Cn2c(SCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 625916 CQILMLQGCGWSFQ-GOSISDBHSA-N 466.563 2.718 0 50 JFAA O=C(NCCCCNC(=O)c1cncc(Br)c1)c1cncc(Br)c1 2311392 XLUYZMNMWXUAET-UHFFFAOYSA-N 456.138 2.942 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(I)cc1 2854694 BRXMKWPMJZQRMR-UHFFFAOYSA-N 466.247 2.974 0 50 JFAA COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1 4058356 OXHSLCFHVQQWBR-UHFFFAOYSA-N 459.612 2.911 0 50 JFAA CCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O 12036914 GAGVPNFGQSFXGC-UZUQRXQVSA-N 450.963 2.791 0 50 JFAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)CC2 14535711 HNAPSDXJAWVUBK-IBGZPJMESA-N 466.538 2.654 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)C1 14993009 VHDMDMDPYFXKNA-KNQAVFIVSA-N 495.649 2.790 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(Cc1ccc(NC(C)=O)cc1)CC2 14997384 MIRMXAOCKNQTRM-UHFFFAOYSA-N 480.590 2.865 0 50 JFAA O=C(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)c1ccc2c(c1)OCO2 20149173 RKKMBEZDGJUXQN-UHFFFAOYSA-N 475.549 2.726 0 50 JFAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cnn(C)c4)c(=O)n32)cc1 32467599 GURNSGSBWXGCQJ-RQLGBQGVSA-N 485.569 2.616 0 50 JFAA CCOC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1C(=O)OCC 170612673 WULIHEMIPMNPHO-KCQAQPDRSA-N 451.522 2.572 0 50 JFAA COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2c1OC 252516790 WXVGQKSLOIXHMC-UPUUWEMXSA-N 478.593 2.835 0 50 JFAA C[C@H](C(=O)Nc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1)n1cncn1 1875306903 GFMXIWLWXGOTAG-GFCCVEGCSA-N 497.318 2.883 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1OC 1119716 HFEMWUPWWXBEAT-UHFFFAOYSA-N 487.534 2.632 0 50 JFAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1 9033657 NYDSWXAFGJGWAV-PMACEKPBSA-N 460.552 2.641 0 50 JFAA biogenic CCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12247558 UEKSZTHOJWBWDY-YIXXDRMTSA-N 479.577 2.965 0 50 JFAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)C3CCOCC3)C2)c1 14534991 HHPQDMJRWBQERO-RUZDIDTESA-N 466.578 2.921 0 50 JFAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N[C@H]3CCOC3)c2)c1 14988226 XFCQLJQBCJYILS-NRFANRHFSA-N 475.545 2.662 0 50 JFAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)c4c(C)noc4C)CC3)C2=O)cc1 14989956 IOVAVBFXHWSLNX-XMMPIXPASA-N 454.527 2.705 0 50 JFAA COc1ccc(CNCc2cnc3ccccc3c2)c(OC[C@H](O)CN2CCN(C)CC2)c1 23372975 AETFZSXDWXPRPA-HSZRJFAPSA-N 450.583 2.520 0 50 JFAA CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C 239121204 JMQNNNWOMOJVBU-JBOQNHBVSA-N 660.768 2.962 0 50 JFAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 245257260 XYGURDJCWVRDFP-IYARVYRRSA-N 487.578 2.563 0 50 JFAA CCN1CC[C@@]2(CCN(C(=O)C[C@@]3(c4ccccc4C)CC(=O)N(Cc4ccncc4)C3=O)C2)C1 299761941 CEOAZTLXFCEMBS-IZLXSDGUSA-N 474.605 2.921 0 50 JFAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1)N1CCOCC1 299786946 QULOHLKXNDDXCS-UHFFFAOYSA-N 451.498 2.697 0 50 JFAA O=C1Cc2cccc(c2)OCCn2cc(nn2)COc2ccc(cc2)CN2C[C@@H]3CCN1[C@@H]3C2 1704332862 UQFDZSLWHYOXPJ-SQJMNOBHSA-N 459.550 2.525 0 50 JFAA Cc1nc(NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c2ccsc2n1 2325897333 UTAOINKFGOUKGC-KRWDZBQOSA-N 492.561 2.705 0 50 JFAA Cc1ccccc1N1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 11913534 DLHZQSCAZNGFGY-MUUNZHRXSA-N 476.621 2.601 0 50 JFAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1ccccc1C(=O)OC)CC2 14532925 XTYHVBBNRDIBDM-UHFFFAOYSA-N 453.417 2.997 0 50 JFAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)c2cccnc2)CC3)cc1 14542694 LKMLIRVDZVOZMW-UHFFFAOYSA-N 482.544 2.859 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(C3Cc4ccccc4C3)CC2)C1=O 14543117 RQENHYVGZJFEID-UHFFFAOYSA-N 461.562 2.668 0 50 JFAA COc1cc(C[C@]2(CCC(=O)N3CCN(C(=O)c4ccccc4OC)CC3)CCC(=O)N2)ccc1F 14879349 YTNBDGLDQUWQIP-HHHXNRCGSA-N 497.567 2.799 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)CC1 16161612 BYAURWZHDJYUQK-UHFFFAOYSA-N 459.568 2.745 0 50 JFAA O=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccc(F)cc1 19831105 SOZRJYMQCTYUAR-UHFFFAOYSA-N 467.328 2.645 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-c3ccc(F)cc3OC)ccc1=O)CC2 44902545 LQAYWPQIUCPXKI-UHFFFAOYSA-N 453.470 2.660 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@H]3CCCN4CCCC[C@H]34)C2=O)cc1 409415065 SGKZWJVNABJJHL-CEMLEFRQSA-N 456.587 2.619 0 50 JFAA Nc1cncc(C(=O)N2CCC3(CC2)CN(C(=O)C2CC(F)(F)C2)Cc2ccccc2O3)n1 1875361553 VIMHAXQKVKFQLQ-UHFFFAOYSA-N 457.481 2.500 0 50 JFAA COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1Br 937885 DYQQZFCYUMZGIS-UHFFFAOYSA-N 472.386 2.835 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC 1178289 AXHHZKAODKHCGS-IYMWYRQMSA-N 481.574 2.760 0 50 JFAA COc1ccccc1/C=C/CN1CCc2nnc(CCNC(=O)COc3ccccc3)n2CC1 12039836 GPUDNLPACRRPAK-VQHVLOKHSA-N 461.566 2.596 0 50 JFAA CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 13945028 ODIYOBKJQDUGNA-UHFFFAOYSA-N 494.621 2.929 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)c2ccc(CC(C)C)cc2)CC1=O 14531895 OYCHNLVFKZMXEP-HSZRJFAPSA-N 467.566 2.713 0 50 JFAA COc1ccc(CN2C[C@@H](COc3ccc(C)nc3)C[C@@H](C(=O)NCCCN(C)C)C2)cc1OC 14533976 ZZFJDKHSIQRDSD-XZOQPEGZSA-N 484.641 2.992 0 50 JFAA CC(C)C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 14995658 FHCYEOJIXKUSCB-QHCPKHFHSA-N 478.597 2.620 0 50 JFAA CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCN3CCCC[C@H]3C)cc21 40450364 XXASQCLVGKNBEM-CQSZACIVSA-N 458.422 2.901 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2C[C@H](O)COc1cccc2ccccc12 842260 CAEUIZWZPXBDNZ-IBGZPJMESA-N 471.517 2.629 0 50 JFAA biogenic COc1ccccc1C(=O)N[C@@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl 3878208 BPCYYIRUOVNARB-OAHLLOKOSA-N 452.747 2.881 0 50 JFAA CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1)C2 12192725 LMQUIHIJEHMGAP-GFCCVEGCSA-N 454.545 2.949 0 50 JFAA CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1 12381675 SXBHEOYJSQYSPX-UHFFFAOYSA-N 454.546 2.636 0 50 JFAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)(c2ccccc2Cl)C1=O 12511228 GJWOZAUSHMLFBH-BXKMTCNYSA-N 453.926 2.873 0 50 JFAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(C(=O)CC2=CCCCC2)CC3)CCN1 14539423 QIIADGOZMHGCGP-UHFFFAOYSA-N 489.620 2.863 0 50 JFAA O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14741838 WANBCRQRPGYAFN-UHFFFAOYSA-N 496.571 2.992 0 50 JFAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCCCN4CCOCC4)c3C3CC3)ncc1CC2 14993997 QUBIEKBYIQMSRR-UHFFFAOYSA-N 488.592 2.766 0 50 JFAA COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl 36227630 KBXATQMIVDZPHN-UHFFFAOYSA-N 458.367 2.947 0 50 JFAA COc1ccc(OC)c(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)c1 65364966 HZEZQHDOSPJCQG-UHFFFAOYSA-N 451.531 2.959 0 50 JFAA O=C1NCCn2nc(C(=O)N3CCCCN4CCCC[C@H]4CCc4cccc(c4)OCC3)cc21 1857688844 KVZHFIWUXXOOMM-NRFANRHFSA-N 465.598 2.729 0 50 JFAA O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)C1 2325724069 SHCOJJFQPDXHCU-PMACEKPBSA-N 462.550 2.741 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC45CCC(C(F)F)(CC4)CC5)ccc3C2=O)C(=O)N1 2325901806 ZIAIIVKBKBCZAW-BPURVQTLSA-N 460.481 2.927 0 50 JFAA CN(C)CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)C3=CCCCC3)CC2)C1=O 11789111 DUVAPMJAVPLTQB-SANMLTNESA-N 470.589 2.959 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2ccc(C(=O)OC)cc2)CC3)CC1 12099898 SSIQZKQKEIHYMO-NRFANRHFSA-N 457.571 2.812 0 50 JFAA O=C(Oc1ccc(OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1 16671284 RDMFRGFGBLHNDJ-UHFFFAOYSA-N 494.364 2.918 0 50 JFAA C=CC(=O)OC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)COC(=O)C=C)cc2)cc1 25762348 VZTQQYMRXDUHDO-FGZHOGPDSA-N 484.545 2.950 0 50 JFAA COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 95482825 LBWCXFNXCAXJQV-LJQANCHMSA-N 487.350 2.851 0 50 JFAA Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCC3)nn2)CC1 244852527 UTZRQWBGRVQHJY-IYBDPMFKSA-N 451.980 2.938 0 50 JFAA O=C1N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1 409413489 BHORTAWNBDQEHD-PVYVPZCISA-N 476.621 2.961 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCC(C)(C)N3CCOCC3)CCN(Cc3ccccc3)CC2)o1 1776111393 STPHADNBYCPNDR-UHFFFAOYSA-N 497.636 2.805 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3ccccn3)cc(c1)-n1ccnc1-2 1857726010 FBTCFGANQFPMKW-UHFFFAOYSA-N 469.501 2.882 0 50 JFAA Cc1ccccc1OCC(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875240033 FPEDECKVKJBKDX-QFIPXVFZSA-N 451.567 2.793 0 50 JFAA O=C(Cn1cnnn1)N1CCN(C(=O)NCc2ccc(Oc3cccc(Cl)c3Cl)cc2)CC1 1875325280 KTCFFZAILUZJCY-UHFFFAOYSA-N 490.351 2.826 0 50 JFAA O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1 935542 UATSDZBFSFFAOD-FQEVSTJZSA-N 463.987 2.760 0 50 JFAA COc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c(OC)c1 1143992 LDIRQWGXKCENKX-UHFFFAOYSA-N 482.002 2.780 0 50 JFAA NS(=O)(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1 2856865 RSWQVJIFAVLVFP-UHFFFAOYSA-N 456.475 2.802 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1/C=C/c1ccccc1 8915401 RMILWRPAXUMSNP-TUPUXYGBSA-N 460.511 2.802 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)c4nccn4C)C3)CCC(=O)N2)c(F)c1 11788974 PIPQEXQCINSPSY-AVRWGWEMSA-N 470.545 2.661 0 50 JFAA CCN1CCN(C(=O)c2cc(-c3cc(C)cs3)cc(S(=O)(=O)N3CCOCC3)c2)CC1 14542309 NXSGGOQTRKRJDW-UHFFFAOYSA-N 463.625 2.522 0 50 JFAA COc1cc(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)ccc1OCc1ccccc1 20449619 HPXPXYJIVCNZQT-QFIPXVFZSA-N 491.592 2.577 0 50 JFAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(Cc3cccnc3)CC2)c1CC1CCCC1 23337697 JCZJBAWCOKEYDE-UHFFFAOYSA-N 452.599 2.889 0 50 JFAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCC1(N3CCOCC3)CCCCCC1)C2 23354111 QBSQXERCHWXJFH-NRFANRHFSA-N 457.663 2.918 0 50 JFAA O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](CO)O1)c1ccccc1 25783390 GRASBJRYLQJMMU-IPMKNSEASA-N 459.462 2.584 0 50 JFAA COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 95482816 GPJNQKDULPDLGC-IBGZPJMESA-N 461.440 2.946 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239339062 LQGWKUTVXTZSLQ-ZAOODYNCSA-N 586.641 2.574 0 50 JFAA Cc1ccc(F)cc1-n1cc(-c2c[nH]nc2C(=O)N2CCC(c3cc(C(=O)O)on3)CC2)nn1 1875354249 SCADTUAXCVQGSQ-UHFFFAOYSA-N 465.445 2.811 0 50 JFAA COc1cc(O)ncc1C(=O)N[C@@H](Cc1cc(Br)sc1Br)C(=O)O 2325823171 IICONEFIXXSVAA-QMMMGPOBSA-N 480.134 2.808 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1 1202200 LQOPVHAOIHSUCD-FNGUVFISSA-N 480.542 2.521 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cc(F)ccc1F)CC2 11787547 IOYQXCNQHUMYMP-UHFFFAOYSA-N 469.444 2.586 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)c1cc3ccccc3o1)CC2 12048983 PFQDLHGBMAENDI-UWJYYQICSA-N 451.527 2.573 0 50 JFAA Cc1c[nH]c(C(=O)N2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)n1 14535889 DCYIQDRDXZPBQE-KRWDZBQOSA-N 454.449 2.895 0 50 JFAA COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C/C(C)=C/c1ccccc1)CC2 14998738 YLJVKKBPQKGKLY-VEYZUFFBSA-N 493.604 2.986 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(N4CCCC4=O)cc2)CCO3)CC1 19745781 CHOBOZGUJKZRQF-UHFFFAOYSA-N 476.577 2.512 0 50 JFAA COc1cc(Cl)c(CN2CCc3nnc([C@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1OC 257371873 RBRPQIBNZCDTLA-KSFYIVLOSA-N 492.020 2.857 0 50 JFAA CCCN1CCC(N2C[C@@H](N)C[C@H]2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 299801253 XJEXEWWEOIXZDA-UGKGYDQZSA-N 467.580 2.630 0 50 JFAA CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(S(N)(=O)=O)cc3)C(=O)[C@@]12C 825292102 QBABIVIBRPPFNH-DEOSSOPVSA-N 495.513 2.638 0 50 JFAA biogenic O=C(Nc1nc2c(s1)CNCC2)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 2325843111 UYJNNEGELMJWJI-UHFFFAOYSA-N 454.577 2.788 0 50 JFAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2 983583 ZQRHTKORABUFBH-UHFFFAOYSA-N 454.504 2.954 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)CN3CCCCC3)CC2)C1=O 11814256 XZRGFSHWRZGIGC-VWLOTQADSA-N 491.032 2.544 0 50 JFAA CCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 20572718 XVVDXZBJQOVDIU-HNNXBMFYSA-N 467.617 2.567 0 50 JFAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)sc21 20616373 QLLYVLBKXRZDOG-UHFFFAOYSA-N 464.516 2.862 0 50 JFAA Cc1ccc(OC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(-n2nc3ccccc3n2)c1 239284765 BZXUMBCYBWDBBJ-LVHVRBPPSA-N 454.486 2.687 0 50 JFAA COC(=O)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)[C@H](C)O 239433132 XGIYRSDOWKIVMX-MCJRKAACSA-N 720.820 2.558 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CCCC[C@@H]2CO)c1 299779168 JZPXUJJZLIFQOU-HXUWFJFHSA-N 469.582 2.668 0 50 JFAA COC(=O)C[C@H](c1c(C)nn(-c2ccccn2)c1C)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089760 FQSJDSIRMZQWQN-LJQANCHMSA-N 476.537 2.721 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@@]3(CC)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)n(C)n1 11969284 VRPFRGYKKCPTHX-AREMUKBSSA-N 495.580 2.854 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(C(=O)c1cccc(F)c1F)CC2 11995675 UQJYBQMSEPIRHE-CQSZACIVSA-N 471.460 2.918 0 50 JFAA NC(=O)CSc1nc2sc3c(c2c(=O)n1NC(=O)CSCc1ccccc1)CCCC3 20522894 JAOQEHLZMQUGHP-UHFFFAOYSA-N 474.633 2.918 0 50 JFAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1 20523147 GOHJGZMIZHHWTQ-UHFFFAOYSA-N 454.581 2.796 0 50 JFAA COc1cccc(CNC(=O)CN2C(=O)N[C@@H](c3ccccc3Cl)C3=C2COC3=O)c1OC 169758056 LUJYKUFGOWYMMV-FQEVSTJZSA-N 471.897 2.551 0 50 JFAA COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1 207338191 HNLRRJSKGXOYNO-UHFFFAOYSA-N 466.567 2.588 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NC[C@H]2OCCc3ccccc32)c1=O 299800980 WTBWCWHSOVMUIC-XMMPIXPASA-N 459.546 2.885 0 50 JFAA O=C(/C=C/c1cncnc1O)N[C@@H]1CCOC12CCN(C(=O)c1cccc3ccccc13)CC2 1875359945 UKNWRRXDOLUXRX-HYGBKTPJSA-N 458.518 2.929 0 50 JFAA O=C(O)C[C@H](Cc1cn(CC(=O)Nc2ccccc2O)nn1)NC(=O)c1csc(C(F)(F)F)c1 1875360000 WDGPLPXBQPMJAT-LBPRGKRZSA-N 497.455 2.519 0 50 JFAA COCc1cc(Cl)cc(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1 2325819594 KIIZZAQZPAKBQP-PBHICJAKSA-N 450.944 2.901 0 50 JFAA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(I)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 649650 MDFHIGRDNMMFRA-HOTGVXAUSA-N 497.292 2.767 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 12036628 XBAGXLRGZFFZKV-MHZLTWQESA-N 495.576 2.816 0 50 JFAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCCn3nc(C)cc3C)cc2c(OC)c1OC 12036767 JRXBYCXHFKOSMX-LJQANCHMSA-N 469.586 2.825 0 50 JFAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 13618558 ISOMIDGKEFBVDA-LCPUNJGISA-N 493.610 2.985 0 50 JFAA Cc1csc(-c2cc(C(=O)NC[C@@H]3CCCCN3C)cc(S(=O)(=O)N3CCOCC3)c2)c1 14541708 FSMMRRPCGNTSGF-FQEVSTJZSA-N 477.652 2.959 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 14979679 QROSLIZRYKEOIF-FQEVSTJZSA-N 484.622 2.887 0 50 JFAA O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCOCC1)N1CCN(Cc2ccccc2)CC1 14990330 AVJSSVZTWKRJHC-XTEPFMGCSA-N 491.680 2.729 0 50 JFAA COc1cc(OC)c(OC)cc1CNS(=O)(=O)c1cc(Br)cc2c1OCC2 1463005935 ZMKUHHLLUYHSHP-UHFFFAOYSA-N 458.330 2.888 0 50 JFAA O=C(Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1)[C@@H]1CCCN1C(=O)C(F)(F)F 1857797686 XXCKJYXFSRECQJ-AWEZNQCLSA-N 453.870 2.762 0 50 JFAA O=C(NC[C@@H]1CN(C(=O)c2cnnc(O)c2)Cc2ccccc21)[C@@H]1CCCN1c1ccccc1 1875359901 SOQSYRMWCQITKX-OFNKIYASSA-N 457.534 2.707 0 50 JFAA COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 640119 CANLYJZFQFKLCI-UHFFFAOYSA-N 487.534 2.950 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl 2873913 SNGBHOZTPZQFMD-OAHLLOKOSA-N 466.943 2.794 0 50 JFAA CCOC(=O)[C@H]1CCCN([C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)C1 11880246 FEXGHYZXOUGWNE-RBUKOAKNSA-N 474.627 2.976 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccc(F)cc3)CC2)(c2ccccc2OC)C1=O 12213730 VANYUZHQCWWYSU-MHZLTWQESA-N 497.567 2.606 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1Cl)c(=O)n2Cc1ccco1 12447179 IHNVVVXLMUXBBL-UHFFFAOYSA-N 496.907 2.895 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2nccs2)C3)c1 14542189 CPZLLBNAJDNVDU-GOSISDBHSA-N 467.595 2.552 0 50 JFAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)Cc1ccc3c(c1)OCO3)CC2 14742897 DTAUUUVKJDJPRT-UHFFFAOYSA-N 493.589 2.878 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)[C@@H]1CCCO1)C2 14987087 CYYXKDNBWIKWAE-KRWDZBQOSA-N 482.624 2.767 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(Cn4cccn4)c2)CCO3)CC1 23337992 IMMLUHAELWFFHE-UHFFFAOYSA-N 473.577 2.630 0 50 JFAA CC(C)N(Cc1cnn(C)c1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55108827 IQSWTFPYQSOSHE-LJQANCHMSA-N 451.493 2.567 0 50 JFAA COc1nc2c(cc1C(=O)N1CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C1)CCC2 1875241569 UFLRNDKYTMUUDZ-HXUWFJFHSA-N 478.593 2.611 0 50 JFAA COC1CCN(Cc2cn(-c3cccc(C(=O)N(C)Cc4ccc(C(=O)O)cc4)c3)nn2)CC1 1875353950 LRQVJYSKRARJJE-UHFFFAOYSA-N 463.538 2.849 0 50 JFAA COc1cc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)cc(OC)c1OC 12041286 YSLZGMDWCZQRDM-SFHVURJKSA-N 495.580 2.618 0 50 JFAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(Cc1ccc(F)c(OC)c1)CC2 12184482 TYROFMJRYRJPBE-UHFFFAOYSA-N 487.572 2.706 0 50 JFAA COC(=O)c1sc2ncn3nc(CC45C[C@@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc3c2c1C 13642884 OJQGUBBRUXNNAA-NAZSJPOASA-N 464.555 2.959 0 50 JFAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)c3ccccn3)CC2=O)c1 14534906 JOLCTSYTORTTOW-NRFANRHFSA-N 464.522 2.765 0 50 JFAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccccn3)cc(-c3ccccc3)c2)CC1 14752265 LNCRPJGTJCNVCP-UHFFFAOYSA-N 464.591 2.657 0 50 JFAA C[C@H](NC(=O)c1cc(S(=O)(=O)NC(=O)c2cn(CCC3CC3)nn2)sc1Cl)C1(F)CC1 1875342420 QQMTYZWSWUJEMA-JTQLQIEISA-N 489.982 2.532 0 50 JFAA O=C(NC[C@H]1CCCO1)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1 1123663 SLPFNMDVBNAHMX-MRXNPFEDSA-N 463.357 2.880 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)CSc1ccncc1)CC2 11965652 FCVMVKRVPZNVBF-HXUWFJFHSA-N 454.556 2.570 0 50 JFAA Cc1nc(C)c(CC(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)s1 14530402 JMHIOZAJZOCPIZ-JOCHJYFZSA-N 498.649 2.571 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCC(C)C)sc2c1CCN(C(=O)Cc1ccccc1F)C2 14990860 FFRDPVUZBBYENT-UHFFFAOYSA-N 468.572 2.736 0 50 JFAA COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc3ccccc3c1)C2 15070832 GSVKZIMCJHFUTL-UHFFFAOYSA-N 488.587 2.811 0 50 JFAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2[C@H]2CCCCNC2=O)cc1 22358465 YVGHTFSLAMSKNA-VQTJNVASSA-N 466.563 2.695 0 50 JFAA O=C(O)CCCN1C(=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 247423498 RWVOQWRAWNRIMW-DGJKUZGGSA-N 470.572 2.775 0 50 JFAA CCN(Cc1cnn(CC)c1)C(=O)c1oc(S(=O)(=O)NC(=O)CCC2CCC2)cc1C 1875325156 RZJVPWLTNMCFAX-UHFFFAOYSA-N 450.561 2.852 0 50 JFAA CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)COc1ccccc1Cl)C2 12152078 GZKNHXFJJNISJW-UHFFFAOYSA-N 451.976 2.837 0 50 JFAA Cc1csc([C@H](C)NC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)n1 12159376 GHBNOSNAWDGJHQ-IBGZPJMESA-N 457.644 2.833 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3OC)CC2)cc1 19851553 LXGOQGXAADHJTI-UHFFFAOYSA-N 455.374 2.973 0 50 JFAA CCOc1ccc(-c2nc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c(C)o2)cc1 20177023 FETUYCKGKYUQGN-UHFFFAOYSA-N 464.478 2.601 0 50 JFAA O=C(NCc1ccccn1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169759009 NXIDCEOZQOLXQI-QFIPXVFZSA-N 463.513 2.857 0 50 JFAA CC[C@]1(C)NC(=O)N(NC(=O)CN(Cc2ccc3c(c2)OCO3)[C@@H]2CCC[C@@H](C)[C@@H]2C)C1=O 229576218 IGEINUXKIDZWTK-JYPPEDEUSA-N 458.559 2.794 0 50 JFAA COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccc(OC)c4)n3)c2C2CC2)CC1 299799832 UDQVBAKNRFTUMW-UHFFFAOYSA-N 462.554 2.620 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cc3c(o2)CCCNC3=O)CC1 2325843158 XKIKGRLFPBBHJI-YYWHXJBOSA-N 470.614 2.672 0 50 JFAA CCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12247556 UEKSZTHOJWBWDY-KCWPFWIISA-N 479.577 2.965 0 50 JFAA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3cnn(CC(=O)NCc4ccco4)c3)C2)cc1Cl 12845869 UDISLTCPZRXSHE-HXUWFJFHSA-N 487.900 2.595 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(Cc3cccnc3)C2)nn1 14880097 VWJQSQZKAONJLM-QUCCMNQESA-N 488.470 2.611 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)C[C@H]2NC(=O)c3ccccc32)C1 14993013 VHDMDMDPYFXKNA-DENIHFKCSA-N 495.649 2.790 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O 19742145 HBNVZYTXFASBDG-SANMLTNESA-N 499.011 2.503 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccn(Cc2c(F)cccc2Cl)n1 36008073 HMBYWFUDTLQENM-UHFFFAOYSA-N 491.976 2.669 0 50 JFAA CN(C1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1)[C@@H]1CCOC1 95698507 IINYQWGVMANIJV-MRXNPFEDSA-N 452.024 2.866 0 50 JFAA CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Nc3cnn(CC(=O)NC)c3)c2c1C 2325704401 CJXKXZCHLXVTBM-UHFFFAOYSA-N 471.587 2.848 0 50 JFAA O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 1858202 BHMAPVKIMGCGQD-UHFFFAOYSA-N 453.472 2.610 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 6225269 GDOCUTCYGNRXDF-CVGPFBNFSA-N 493.585 2.989 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)c1coc3c1C(=O)CCC3)CC2 12049603 ZGWARXYUFBSHQS-JOCHJYFZSA-N 476.537 2.611 0 50 JFAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1c(=O)c2c(C)cc(C)nc2n(C)c1=O 12446276 ZGVWSSZDYBJBKG-UHFFFAOYSA-N 478.530 2.866 0 50 JFAA O=C1CN(C(=O)c2cc3cc(F)ccc3[nH]2)C[C@@H](OCc2cccnc2)CN1CC1CCOCC1 14531515 YHOBXFFPTSZKQK-QFIPXVFZSA-N 480.540 2.998 0 50 JFAA COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CCCc1ccccc1)CC2 14884586 KQTNIERHJILURK-JOCHJYFZSA-N 481.593 2.516 0 50 JFAA Cc1cccnc1CN1CCN(C(=O)Cn2cc(NC(=O)CCC(=O)c3ccccc3)cn2)CC1 23339574 OOMVWWDWWBXMGU-UHFFFAOYSA-N 474.565 2.533 0 50 JFAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)C1=O 917122044 OHEUPLOFSMJFRJ-AFMDSPMNSA-N 472.549 2.551 0 50 JFAA CCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1OCC 951727059 WYBDIHRLMSMCRK-UHFFFAOYSA-N 451.574 2.789 0 50 JFAA O=C([C@H]1CCS(=O)(=O)C1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952862575 BSHJXOLYCTVCJF-NRFANRHFSA-N 482.602 2.737 0 50 JFAA CCc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)cc1S(N)(=O)=O 1875299971 FDCUBCGMTVLDSR-NRFANRHFSA-N 473.576 2.555 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(C(F)(F)F)c1 916343 GZIXYJJNTSOATP-UHFFFAOYSA-N 459.465 2.959 0 50 JFAA C[C@@H]1CN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 8912355 GBALTJRXBRPOBD-GHMZBOCLSA-N 450.991 2.646 0 50 JFAA Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)c1C 9191202 FHZVAUGYGZEXEW-QUCCMNQESA-N 471.579 2.752 0 50 JFAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)c1cc[n+]([O-])cc1)CC2 12167410 JBUSGHNPGYBYGD-FTJBHMTQSA-N 487.556 2.759 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCN(c3cc(C)ccc3C)CC2)(c2ccccc2OC)C1=O 14888398 MTHXTTAWLXSFNV-MUUNZHRXSA-N 493.604 2.694 0 50 JFAA CCOc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(=O)(=O)CC)c1 170618416 TYMQNXXLPBREOU-HXUWFJFHSA-N 451.570 2.958 0 50 JFAA CCCCSCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O 8596563 JDAGFBOKJWDOOD-UHFFFAOYSA-N 465.641 2.976 0 50 JFAA O=C(Cc1cccc(F)c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11785659 PCEXDFRAWRAJAW-LVXARBLLSA-N 480.540 2.628 0 50 JFAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(C)o3)CC2)C1=O 11786326 LPKXCTALQSAUFA-VWLOTQADSA-N 455.555 2.988 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)(c2cccc(OC)c2)C1=O 12135816 OBILKIQNZKPFPP-IAPPQJPRSA-N 494.588 2.701 0 50 JFAA O=C1C[C@@H](NCc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@@H](NCc3ccccc3)C2=O)cc1 13388233 UQGODVHVKHPRJX-DNQXCXABSA-N 482.540 2.530 0 50 JFAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)c1cn3ccsc3n1)CC2 14538881 HMZULXCYSZNPOA-UHFFFAOYSA-N 470.580 2.975 0 50 JFAA O=C1CN(C(=O)CCc2ccccn2)C[C@H](OCc2ccncc2)CN1CCc1ccccc1 14540808 FVDFQSABGMBNDH-RUZDIDTESA-N 458.562 2.908 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(F)cc1 15769645 JEZGKVPYZBFODE-AFHVAHMMSA-N 482.533 2.955 0 50 JFAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2CCO)(c2ccccc2)C(=O)N1CCCOc1cccnc1 299766651 GDSBPOHVHWDJRF-CUNXSJBXSA-N 479.577 2.701 0 50 JFAA O=C(N[C@H](CO)c1ccccc1C(F)(F)F)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1456166415 LEFASNRVDINEMJ-LZQZEXGQSA-N 452.429 2.627 0 50 JFAA CCCCN1C[C@@H]2NC(=O)CCc3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772818855 ZMEHJEKHWWUYJH-DHLKQENFSA-N 481.593 2.685 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 1205530 DUWBOBNFFXWKPG-XGHXRCDJSA-N 485.359 2.876 0 50 JFAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC 9845905 UACMYPRJSQUPCM-UHFFFAOYSA-N 464.540 2.760 0 50 JFAA O=C(/C=C/c1ccccc1Cl)NCCc1nnc(SC[C@@H](O)CO)n1-c1ccc(F)cc1 12037995 LINWBVPIJKFQMY-DNXKIMQPSA-N 476.961 2.877 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc4cccc(OC)c4n2)CC3)cc1 12135132 KHWMZPIVOBPBBI-UHFFFAOYSA-N 486.576 2.874 0 50 JFAA Cc1n[nH]c(C)c1CCN1C(=O)c2cccc(N3CCN(C(=O)CC(C)(C)C)CC3)c2C1=O 12150673 RWWWGUWQYRTSRB-UHFFFAOYSA-N 451.571 2.950 0 50 JFAA O=C(Nc1cccc2ccccc12)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14537162 PMHRJYQVEGCDOA-VJBMBRPKSA-N 458.518 2.646 0 50 JFAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(O)cc3)CC2)C1=O 14879929 JDKSGMTZSLHXGQ-VWLOTQADSA-N 455.530 2.923 0 50 JFAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(Cc2ccc4c(c2)OCO4)CC3)cc1 19836532 CULAWZULWALXNS-UHFFFAOYSA-N 491.544 2.583 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 33395711 APBZPVCCOAJROL-WVWKGNOCSA-N 482.533 2.955 0 50 JFAA CN1CCCC[C@@H]1C(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 104358808 IZXZTGMTSDPFMU-QFQXNSOFSA-N 495.649 2.856 0 50 JFAA O=C1[C@@H](CCC(=O)N2CCCC[C@H]2c2cccnc2)N=C(O)N1Cc1ccc2c(c1)OCO2 252536798 JOSZNJWEWGLSJL-MOPGFXCFSA-N 450.495 2.969 0 50 JFAA Cc1ccc(C(=O)Nc2nc3ccc(NC(=O)c4c[nH]nc4-n4cnnn4)cc3s2)s1 1875358699 GOEMEWICTMZVNS-UHFFFAOYSA-N 451.497 2.870 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)CC1 785590 QCJQZNZWWSKDIV-UHFFFAOYSA-N 490.578 2.701 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(F)cc1 1173939 PMIYVKOMQJAASG-XQJRBFNUSA-N 466.490 2.666 0 50 JFAA O=C(O)c1ccc2c(c1)C(=O)N(Cc1cccc(CN3C(=O)c4ccc(C(=O)O)cc4C3=O)c1)C2=O 10060532 RUDICYKKXZEQQA-UHFFFAOYSA-N 484.420 2.675 0 50 JFAA Cc1ccc(N([C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1C 14154641 BCFPOZUCIBGDOK-IBGZPJMESA-N 473.595 2.531 0 50 JFAA O=C(Cc1cc(F)cc(F)c1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccncc2)C1 14531466 WNAILVCMEIACEN-HSZRJFAPSA-N 473.520 2.585 0 50 JFAA COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(C(=O)c1ccc(=O)n(C)n1)C2 14543226 LNLFCJAOOKYJSM-UHFFFAOYSA-N 482.540 2.864 0 50 JFAA COc1ccc(OCC(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)cc1 14753359 YYMTZQGKBJFDLO-UHFFFAOYSA-N 495.605 2.994 0 50 JFAA C[C@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 14879281 WRBYGEOFIBXYSG-HHHXNRCGSA-N 475.545 2.674 0 50 JFAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)c(C)c1 16264856 ASBHPKXBHCKYBM-UHFFFAOYSA-N 457.596 2.527 0 50 JFAA COc1ccc(-c2cccc3c2O[C@@H](CNC(=O)C2(N4CCOCC4)CCCCC2)C3)nn1 19228986 WXVFCIWQHTVCJX-LJQANCHMSA-N 452.555 2.607 0 50 JFAA C[C@@H]1CN(CCC(=O)NC[C@H](c2ccncc2)N2CCOCC2)Cc2cc(Cl)ccc2O1 19885732 UDIVZPWVFWBGOB-XMSQKQJNSA-N 458.990 2.898 0 50 JFAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc3c(c1)n(C)c(=O)n3C)CC(=O)O2 253408727 LAEDTBOEOSVFTP-IBGZPJMESA-N 459.502 2.736 0 50 JFAA biogenic Cn1nc(C(=O)NC2CCN(Cc3nnn4c3CO[C@H](c3cccc(F)c3)C4)CC2)c2ccccc21 263616517 JDXQWRYLWWZAGN-DEOSSOPVSA-N 489.555 2.970 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409415163 VTHDCSIUBNVWHF-WWPVKYPJSA-N 465.598 2.744 0 50 JFAA COCCc1noc([C@H](CCSC)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1 1776111603 GRSZDHHLPXGILT-HNNXBMFYSA-N 497.639 2.991 0 50 JFAA NS(=O)(=O)CCCC(=O)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857698758 HHYQBOQAIWRGRG-NRFANRHFSA-N 451.633 2.544 0 50 JFAA Cc1ccc(C)c(-n2c(=O)c(NS(=O)(=O)c3ccc4c(c3)C[C@@H](C(=O)O)CO4)c(C)n2C)c1 1875257114 KYIUMFBPYHPGNW-QGZVFWFLSA-N 471.535 2.538 0 50 JFAA CN(C)[C@H]1CCCN(c2nc3ccccc3cc2S(=O)(=O)NC2CCC3(CC2)COCCO3)C1 1875335716 DKKARQRXTRRZDJ-JQJXBVGUSA-N 488.654 2.772 0 50 JFAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4cccc(-n5cccc5)c4)cc3C2=O)C(=O)N1 2325887117 VAJQPYLQACOXBQ-NRFANRHFSA-N 457.490 2.560 0 50 JFAA COc1ccc(OC)c(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1 8607994 KOVOACJKWFDXFQ-UHFFFAOYSA-N 487.578 2.796 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2ccc(OC)cc2)(c2ccccc2OC)C1=O 12181367 OYBNFRQVVLKRKT-DWXRJYCRSA-N 468.550 2.957 0 50 JFAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cn2cc4ccccc4n2)C3)c1 14539308 OBTVNCSOIPSKBG-UHFFFAOYSA-N 484.560 2.767 0 50 JFAA O=C(c1ccncc1)c1ccc(N2CCN([C@@H]3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1 18271514 DQEATTQOKHCGFN-JOCHJYFZSA-N 460.559 2.824 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1OC 26503181 ULMCTRDJYALFDM-YJADQXIJSA-N 492.553 2.732 0 50 JFAA CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3cccc(Cl)c3)N3CCOCC3)cc2C[C@H]1C 110523325 QCFWBWXRIYLTHJ-WAIKUNEKSA-N 478.014 2.989 0 50 JFAA COc1ccc(CCc2nc(NC(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)n[nH]2)cc1OC 253534986 AKDCGQGLPMOAQR-QGZVFWFLSA-N 478.509 2.726 0 50 JFAA COCCOc1ccc(S(C)(=O)=O)cc1NC(=O)Cc1csc(NC(=O)c2ccco2)n1 1875326665 HJNWCVMIAQKGFZ-UHFFFAOYSA-N 479.536 2.598 0 50 JFAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1052554 LOGBQHUHHQNICX-UHFFFAOYSA-N 477.336 2.702 0 50 JFAA CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl 8725382 LWMUHXPRRJCEGV-UHFFFAOYSA-N 455.921 2.907 0 50 JFAA Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)CNC(=O)Cc2ccccc2)c2ccccc2)cc1 9329875 IWLLHXMQPNSSPM-HHHXNRCGSA-N 458.514 2.937 0 50 JFAA Cc1nonc1CN(C)C(=O)c1cc(NS(C)(=O)=O)cc2nc(C)n(Cc3ccccc3)c12 11782626 UZZOPSNUZVWVKW-UHFFFAOYSA-N 468.539 2.728 0 50 JFAA CC(C)CC(=O)C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11911450 DHSGLFOPSWHTPH-RUZDIDTESA-N 482.606 2.987 0 50 JFAA COc1ccc(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)c(F)c1 14533603 ALLMFWWUQWYNJD-QHCPKHFHSA-N 457.546 2.886 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(Cc3cccn3-c3ncccn3)CC2=O)cs1 14748200 XBCHUGDDKWCVQW-QHCPKHFHSA-N 489.605 2.857 0 50 JFAA O=C(NCCCc1ccccc1)c1nn(Cc2ccncc2)c2c1CN(C(=O)c1cnsn1)CC2 14750420 FCGKKHBDSXRKJE-UHFFFAOYSA-N 487.589 2.739 0 50 JFAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N[C@@H](CCSC)C(=O)OC)c2n1C 14986502 GUXIKVDSCDJCRN-IBGZPJMESA-N 498.605 2.925 0 50 JFAA COCc1nn2c(ncc3c(=O)n(CCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1 40397895 AXVGDBRVIVSKOX-UHFFFAOYSA-N 453.930 2.843 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC(=O)N(C)C2=O)c1 299760957 PXDVRFPNFALOSZ-DEOSSOPVSA-N 455.942 2.714 0 50 JFAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)c1cn3ccsc3n1)CC2 299775840 KXGAQTIHEAYOGG-UHFFFAOYSA-N 484.559 2.683 0 50 JFAA O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCC(CN3C(=O)c4ccccc4C3=O)CC2)C1 1321254421 PLGSVCYGRMGFEW-HXUWFJFHSA-N 499.571 2.950 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2nc(-c3ccncc3)no2)c2c(O)nc3ccccn3c2=O)cc1 2049512007 KFHFKTFWYYXBJK-IBGZPJMESA-N 498.499 2.692 0 50 JFAA Nc1c(Br)cc(Br)cc1C(=O)N1CCN(c2ccc(O)nc2)CC1 2325823400 QZZSHBDHDOBFFW-UHFFFAOYSA-N 456.138 2.857 0 50 JFAA COc1cc(Br)cc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12 2707861 OWZUCQMDVLKNQY-UHFFFAOYSA-N 461.268 2.755 0 50 JFAA O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 4636370 SEPUDYQPSBUNEP-UHFFFAOYSA-N 459.307 2.965 0 50 JFAA CCn1c(SCC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1 13958367 SVSWJJRXLJMCDQ-AWEZNQCLSA-N 485.414 2.669 0 50 JFAA Cn1cc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)cn1 14733392 FIFQNMMQUXYKNI-UHFFFAOYSA-N 458.566 2.857 0 50 JFAA CC[C@]1(C2CCN(Cc3cccc(OCCO)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 14884215 VCOGEVWWFVRPHO-HHHXNRCGSA-N 495.576 2.899 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1cc(F)c(F)c(F)c1)CC3 14985775 YDUHNZPCNDDGOP-HNNXBMFYSA-N 478.540 2.855 0 50 JFAA O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2nc(N3CCOCC3)c3cc(Cl)ccc3n2)C1 101952698 AAOGTTPIMIRXDP-IRXDYDNUSA-N 451.958 2.901 0 50 JFAA O=S1(=O)CC[C@H](Cc2nnc(SC[C@H]3CN(Cc4ccccc4Cl)CCO3)o2)C1 229583084 WXZYQMWULKCCDV-GDBMZVCRSA-N 458.005 2.693 0 50 JFAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 247893513 NPAYUIISMDEQGJ-LONFEIEESA-N 455.873 2.919 0 50 JFAA COc1ccc([C@H](CC(=O)NCCCn2ccnc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263584857 BPQKEUJZIUBUPL-KRWDZBQOSA-N 471.510 2.605 0 50 JFAA biogenic CCOC(=O)N[C@@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 1857800673 PIKJCLXKUBMDRL-NZQKXSOJSA-N 474.579 2.948 0 50 JFAA C[C@](NC(=O)CCNS(=O)(=O)/C=C/c1ccccc1)(C(N)=O)c1cccc(C(F)(F)F)c1 1875380630 UNUVASWMDBLHLU-VSFZPWCASA-N 469.485 2.503 0 50 JFAA Cn1nnnc1-c1cccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)c1 2325870844 RSVIONGRRDSUBW-UHFFFAOYSA-N 485.707 2.941 0 50 JFAA O=C(CCS(=O)(=O)c1ccc(F)cc1)NC[C@H]1C=C[C@@H](NC(=O)c2csc(C(F)F)n2)C1 2325877613 VTGLTAADMOUROE-GXTWGEPZSA-N 487.525 2.875 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2 1108304 PCMBXADHXRRSLS-UHFFFAOYSA-N 495.557 2.793 0 50 JFAA CCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 1150091 RGWFOMKPBBJTDE-FQEVSTJZSA-N 479.270 2.662 0 50 JFAA COc1cc(Cl)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2OC)CC1 1174644 SLJBYLIVNMTPFF-UHFFFAOYSA-N 495.406 2.706 0 50 JFAA Cn1cc(NC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)NCc2ccco2)n1 2809251 BNUGFERBQIOHOW-UHFFFAOYSA-N 466.519 2.899 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)cc1 2859276 ZLLUKZOAPGFDNZ-UHFFFAOYSA-N 487.969 2.958 0 50 JFAA CC(=O)Oc1cc(Cc2ccc(N(C(C)=O)C(C)=O)c(OC(C)=O)c2)ccc1N(C(C)=O)C(C)=O 3144218 WWUCKGSYIRCYHV-UHFFFAOYSA-N 482.489 2.927 0 50 JFAA O=C(COc1ccc(N2CCN(C3CCCCC3)CC2)nn1)N1CCC[C@H](OCc2ccccn2)C1 11786335 AOEZKJYICTYXMZ-DEOSSOPVSA-N 494.640 2.913 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(C(=O)Cc2cccc(F)c2)CC(=O)N(Cc2ccc(OC)cc2)C1 14531759 NFZCBHNWFQZQLS-DEOSSOPVSA-N 499.583 2.501 0 50 JFAA O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1 14747349 PRMNEPVTAHALHP-XZOQPEGZSA-N 485.600 2.887 0 50 JFAA CCOc1ccccc1CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 14958401 YRFTZLPCTRZBQF-OFNKIYASSA-N 493.564 2.604 0 50 JFAA CCOCCCNC(=O)c1c(Cc2cccc(F)c2)n(CCCN2CCOCC2)c(C)cc1=O 14967967 XULYDCKRHFXYIC-UHFFFAOYSA-N 473.589 2.765 0 50 JFAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)CCc1ccccc1Cl)CC2 14997304 ZNPZYQSGJMGJTI-XMSQKQJNSA-N 474.005 2.799 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1cccn1-c1cccnc1)CC2 20534158 XVJNYONHQSDEGM-QFIPXVFZSA-N 492.576 2.827 0 50 JFAA CCOc1cc(CN2CCc3nnc([C@H](C)NC(=O)c4cccc(OC)c4)n3CC2)ccc1O 20775300 NSTCQLGMLVOYOZ-KRWDZBQOSA-N 465.554 2.940 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1nn(Cc2ccccc2)cc1Cl 36007542 ATEGSFKJYBPPNY-UHFFFAOYSA-N 480.015 2.591 0 50 JFAA CC(C)/C=C/C(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N([C@H]3CCOC3)C2=O)CC1 299788688 WQQBRTXUOWNIAE-PJUQULDRSA-N 457.546 2.899 0 50 JFAA CC(=O)O[C@@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OC(C)=O 334161006 QTSZWYOTKCLXFE-PROFCWERSA-N 470.474 2.971 0 50 JFAA Cc1cnc(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)s1 888104074 ZTCAXSDWXNOWMN-LBPRGKRZSA-N 457.531 2.863 0 50 JFAA COc1ccc([C@@H]2[C@@H](C(=O)NCCc3nccc(=O)n3C)CCC(=O)N2c2ccc(OC)cc2)cc1 1875343946 ZFHVCYZWRPDLGN-BKMJKUGQSA-N 490.560 2.641 0 50 JFAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1Br 6645417 AWDISSMHKYZUNB-UHFFFAOYSA-N 455.330 2.731 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 12244199 XDXNGJJBHDQPAV-SFTDATJTSA-N 479.625 2.724 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)N1CCCc3ccccc31)c(=O)n2-c1ccccc1 12445443 JBNLKMNXNZSFDQ-UHFFFAOYSA-N 484.512 2.622 0 50 JFAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NCc4nc(-c5ccccc5)cs4)CN3C2=O)cc1 14755223 AAAKDMMSDOQWLD-VCOUNFBDSA-N 462.575 2.619 0 50 JFAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCC(C)(C)N2CCOCC2)C3)c1C 14883793 TUIQDDIHKSFWMZ-QGZVFWFLSA-N 484.622 2.984 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(OC)c(C)c1)CC2 20212561 QKATYKKDXAIKQW-UHFFFAOYSA-N 463.534 2.984 0 50 JFAA COCCN1CCN([C@@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)CC1 20995898 HZXLFJQRQRSXLK-HXUWFJFHSA-N 470.614 2.961 0 50 JFAA COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccccc1Cl)CC2 23337486 ATHSQIVTELZMBL-FQEVSTJZSA-N 487.984 2.736 0 50 JFAA C[C@]1(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11871119 STKRRAYJFVUXSR-PXDATVDWSA-N 467.497 2.715 0 50 JFAA CCC[C@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12163965 YOWKIEXUKBUBQP-JIPXPUAJSA-N 498.624 2.771 0 50 JFAA CN1CCC[C@@H](C(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)C1 12242810 WGGSCKCPYUEANT-BCHFMIIMSA-N 495.649 2.713 0 50 JFAA CCOc1cc(CNn2cnnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C 13153272 WSXDAYACALIXSE-UHFFFAOYSA-N 492.646 2.721 0 50 JFAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(N3CCOCC3)CCCCCC1)C2 23353640 KWGZFUGLALINHX-JOCHJYFZSA-N 487.689 2.638 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccn(Cc2c(F)cccc2Cl)n1 36008086 TXBXCRNZQINMMY-UHFFFAOYSA-N 498.005 2.730 0 50 JFAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1 77134233 VPBKAOGLSGXXQT-UHFFFAOYSA-N 463.611 2.623 0 50 JFAA COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089773 HDFZZJSKFDFZNA-QGZVFWFLSA-N 471.510 2.549 0 50 JFAA CN1CCN(c2ccc(Br)cc2NC(=O)Nc2ccn(CC(F)F)n2)CC1=O 1207586663 DBTDAZVKKAVBMZ-UHFFFAOYSA-N 457.279 2.833 0 50 JFAA Cn1c(=O)c(CN2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)cc2ccccc21 1875239900 UPTRJTFGEUNMHU-JOCHJYFZSA-N 474.605 2.931 0 50 JFAA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccnc(S(N)(=O)=O)c2)[C@@H](c2cccc(Cl)c2)C1 1875361872 GEIXKFSVEPJPND-QGZVFWFLSA-N 480.974 2.817 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4Cc5ccccc5[C@@H](C(F)(F)F)C4)ccc3C2=O)C(=O)N1 2325895823 KSVKCVQQLJRMEQ-RBUKOAKNSA-N 471.435 2.750 0 50 JFAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)COC(C)(C)C4)cc1 2271490 ZHURTPUVKOCYJE-UHFFFAOYSA-N 455.565 2.832 0 50 JFAA COC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)ccc1Cl 2851868 KYWDUWMKPFAWIW-UHFFFAOYSA-N 456.904 2.549 0 50 JFAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 11882344 KTURQWYOJSJBPS-RPWUZVMVSA-N 481.568 2.955 0 50 JFAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 12218312 VIMIAOQPJVWDLB-GOSISDBHSA-N 456.495 2.715 0 50 JFAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1 12468767 ZDAYBSLVLDJDCY-AEFFLSMTSA-N 453.465 2.614 0 50 JFAA CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(OC(F)(F)F)c1)C2 14753422 MLEJRGTWLQFTCJ-INIZCTEOSA-N 452.477 2.921 0 50 JFAA CCOC(=O)[C@H]1CCCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3ccccc3)c2=O)C1 14959401 NDRSHAHKJKAPKY-IBGZPJMESA-N 453.539 2.775 0 50 JFAA CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20214142 SLWVQTVKVJWHAH-FQEVSTJZSA-N 472.929 2.562 0 50 JFAA CCOC(=O)CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OCC 34143367 XBMQWEOZVKSQEB-OAQYLSRUSA-N 490.578 2.825 0 50 JFAA Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nn2)n1 72437469 NJPNKAPBNLZIQV-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2)C2=C1C(=O)OC2 169758166 IDMCWJFUAKXUIT-JOCHJYFZSA-N 469.925 2.975 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCCC[C@H]3c3nccs3)CC(=O)N(CCN(C)C)C2=O)c1 299779653 QEJZJCYQDZOPRJ-CPJSRVTESA-N 484.622 2.854 0 50 JFAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1 2356162317 HKHZOWOEGVJFDU-HSZRJFAPSA-N 477.613 2.523 0 50 JFAA CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2[C@H]1c1cc(OC)c(OC)c(OC)c1 1070950 YFHRTHRYPMDYFD-SFHVURJKSA-N 476.507 2.593 0 50 JFAA COCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2975707 FEVJNBRXYLDOLD-UHFFFAOYSA-N 455.374 2.793 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 6488929 UWFJGFAFTJASQZ-RQLGBQGVSA-N 494.569 2.824 0 50 JFAA COc1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1 20407849 LTMMRWMYDVTLPF-UHFFFAOYSA-N 451.523 2.875 0 50 JFAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229895971 OJHUXZMWWNUPKG-KIHHCIJBSA-N 480.480 2.933 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCC1 245309323 BSTDFXFLIQXRHX-IPJJNNNSSA-N 463.644 2.971 0 50 JFAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 252694787 PYWOGPFZMJSBBH-QQXKLLMISA-N 467.607 2.924 0 50 JFAA biogenic CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 253386057 VLLZQAAEDQPPCC-KTYKWIDISA-N 451.523 2.625 0 50 JFAA Cc1nnnn1-c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 915184073 SGVUQZJRDCUMFK-DEOSSOPVSA-N 455.478 2.530 0 50 JFAA C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(C(=O)Nc2nncs2)CC1 1875253261 ZUCLWDQAFBLZOI-NSHDSACASA-N 482.488 2.581 0 50 JFAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 833277 IHZCYGDYADKTEQ-QGZVFWFLSA-N 453.358 2.940 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2Cc1cccc(Br)c1 5360249 NVYQUGIVLREPHP-UHFFFAOYSA-N 478.416 2.812 0 50 JFAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2cc(C)n(C)n2)CC1)N(C)C(=O)Cn1cccn1 12055149 SHOOBRHHGBNDPI-XMMPIXPASA-N 462.598 2.856 0 50 JFAA COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1ccccc1OC)CC2 12152192 AXYIFFLNGQGJJH-UHFFFAOYSA-N 491.544 2.749 0 50 JFAA CCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)CC1=CSC3=NCCN13)CC2 14534385 ACMBSDWIEGMAST-UHFFFAOYSA-N 465.579 2.837 0 50 JFAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CN3CCOC3=O)CC2)[C@H]1OCc1cccnc1 14882727 ISCYNMHZMYTFAJ-RPBOFIJWSA-N 492.576 2.560 0 50 JFAA COc1cccc(-n2c(CNC(=O)CSc3ccccn3)nnc2SCCN(C)C)c1 14988495 XRCUHVPBPWETKE-UHFFFAOYSA-N 458.613 2.733 0 50 JFAA COC(=O)c1cc(CNC(=O)c2ccnn2C)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 15007058 BDJKFFVICJRECC-UHFFFAOYSA-N 496.467 2.956 0 50 JFAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)N3CCN(C)[C@@H](c4ccccc4)C3)c2)s1 20205547 RXJRPLQOERPHCO-LJQANCHMSA-N 451.552 2.915 0 50 JFAA CN1CCCC[C@H]1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 104443704 SZQHJLSUXTTZLS-BKMJKUGQSA-N 495.649 2.856 0 50 JFAA Cc1cc2c3c(c1)C(CN1CCN(C(=O)[C@@H]4COc5ccccc5O4)CC1)=CC(C)(C)N3C(=O)C2=O 253496042 ZOAJJUDEOJKTJF-QHCPKHFHSA-N 487.556 2.684 0 50 JFAA COC(=O)c1cn([C@@H](CCSC)c2nc(-c3ccc(OC)c(OC)c3)no2)cc2c(=O)[nH]nc1-2 263588282 REKJJNSIOFFEPY-HNNXBMFYSA-N 485.522 2.873 0 50 JFAA O=C1C(=CN[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Br)c1 2082947975 OBWIRIJGZVMJQF-AWEZNQCLSA-N 461.337 2.754 0 50 JFAA Cc1ccc(CN2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)cn1 2356133770 CJYZTPAQHZZPOE-SNUWEPMUSA-N 473.621 2.828 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(Cl)ccc2OC)cc1OC 881355 HNMIEEHQGKNGEE-INIZCTEOSA-N 498.985 2.856 0 50 JFAA CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nnc([C@H](O)c3ccccc3)n2C)c1C 1124508 XCOIUCALDPEXMM-OAQYLSRUSA-N 453.568 2.881 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 1212507 XFMUERNMRGROMZ-YOURIZNBSA-N 492.553 2.844 0 50 JFAA COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccccc2)n1C 3613179 PVCCVPYDKXZCKI-MRXNPFEDSA-N 475.958 2.671 0 50 JFAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc(OC)c1OC 8407825 XJSMBHHHWMNHIE-FQEVSTJZSA-N 456.451 2.812 0 50 JFAA CN(C[C@H](O)c1ccccc1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 11912386 HHGMZFZIYLVUOQ-CUBQBAPOSA-N 471.557 2.903 0 50 JFAA CCOC(=O)[C@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@H](C)O 16676017 SYOXGLFPQKTXAY-HLEOMNIBSA-N 475.339 2.649 0 50 JFAA Cc1cc(=O)c(C(=O)NC[C@@H]2CCCO2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 20451477 QGBLWMSCFYUKRY-QFIPXVFZSA-N 471.573 2.518 0 50 JFAA O=C(Nc1nnc(CCOCCc2nnc(NC(=O)c3ccco3)s2)s1)c1ccco1 23549948 BXTJWLIJSZBVTP-UHFFFAOYSA-N 460.497 2.882 0 50 JFAA CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1 1875255546 BJGHSJSXFZZRNP-UGKGYDQZSA-N 463.644 2.772 0 50 JFAA CCOC(=O)c1cc2c(N3CCN(Cc4nc(O)c5c(C)c(C)sc5n4)CC3)nc(C)cn2n1 2325879275 PCTRRMKIXFRNBD-UHFFFAOYSA-N 481.582 2.864 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 861877 ILIBXICKJCWOTF-FNGUVFISSA-N 450.516 2.513 0 50 JFAA CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(OC)cc2)ccc1O 909090 KGUWKAPJHDUIMD-ZWOKBUDYSA-N 454.401 2.903 0 50 JFAA COc1ccc(S(=O)(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1 1891204 QARKIDRCTQJZQT-UHFFFAOYSA-N 453.567 2.890 0 50 JFAA CC1(C(=O)N2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCN4CCCC4)C3=O)CC2)CC1 11971114 UUZVNYMOKWGITO-AREMUKBSSA-N 452.599 2.654 0 50 JFAA CC(C)NS(=O)(=O)c1cc(NCc2cc[nH]n2)cc(C(=O)NC2Cc3ccccc3C2)c1 14542444 XTFJKHJURFUGNJ-UHFFFAOYSA-N 453.568 2.606 0 50 JFAA O=S(=O)(c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCOCC1 16237325 KXCBNTQODCQTKH-UHFFFAOYSA-N 481.043 2.880 0 50 JFAA O=C(NCCCN1CCOCC1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 19831005 HPSYULWFKJYBLX-UHFFFAOYSA-N 459.472 2.966 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)Cc2ccc4c(c2)OCO4)CCO3)CC1 20997746 PLTJNSFBEUFWRR-UHFFFAOYSA-N 481.549 2.653 0 50 JFAA COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(=O)OC)cc2)CN1Cc1ccc(Cl)cc1 23374192 HPZQAZZHQOLSPM-YADHBBJMSA-N 459.974 2.622 0 50 JFAA COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 247827886 KCYAMSVWSIIKMK-QTDDQOEGSA-N 462.539 2.911 0 50 JFAA biogenic O=C1CCN(C[C@@H]2CCCN2c2ccccc2)C(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)N1 1875329377 SPFIMEOUWSRKBW-DQEYMECFSA-N 457.578 2.860 0 50 JFAA CCc1[nH]nc(C(=O)N2C[C@H](NC(=O)[C@@H]3CCCc4c[nH]nc43)CC3(CCOCC3)C2)c1Cl 2325805024 KAFYKERHZSHAAC-HZPDHXFCSA-N 474.993 2.596 0 50 JFAA O=C(COc1ccccc1F)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 1129314 OIMDEMUKFHPOEH-UHFFFAOYSA-N 477.539 2.988 0 50 JFAA Cc1c(-n2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 6552501 XXAIBOBHRXTSJB-UHFFFAOYSA-N 491.507 2.980 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(Cc3ccccc3F)C2)nn1 12244898 NWZGYAQLNRFKST-DVECYGJZSA-N 490.539 2.860 0 50 JFAA COCC(=O)Nc1cc(C(=O)NCC2CCOCC2)c2c(c1)ncn2Cc1ccc(F)cc1 12246024 SURZVEAPRLAQHI-UHFFFAOYSA-N 454.502 2.965 0 50 JFAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2 12457208 MPKHXIVRWZICHP-XXTYHDSZSA-N 455.534 2.523 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2c(C)n[nH]c2C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263584838 BKXKHQVGBTUKBB-MRXNPFEDSA-N 471.510 2.858 0 50 JFAA biogenic O=C(/C=C/c1ccc2ccccc2c1)N[C@@H]1CCCCN(C(=O)c2cc3n(n2)CCNC3=O)C1 1875359552 INAUBDSJVOWXRZ-FKVRIVCVSA-N 457.534 2.604 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@@H]4C(F)(F)F)ccc3C2=O)C(=O)N1 2325896138 RUMXOMJNXGVUHF-AZUAARDMSA-N 471.435 2.750 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@H]4C(F)(F)F)ccc3C2=O)C(=O)N1 2325896139 RUMXOMJNXGVUHF-ICSRJNTNSA-N 471.435 2.750 0 50 JFAA COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 2867128 WNJXMGGERYRZRZ-QGZVFWFLSA-N 493.948 2.810 0 50 JFAA COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 2882244 UHMAHIKVOLZFST-UHFFFAOYSA-N 466.003 2.935 0 50 JFAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCc3nc[nH]c3[C@H]2c2ccccn2)nn1 11911579 ZMUOBSLAXNZZSD-RUZDIDTESA-N 473.512 2.923 0 50 JFAA CC[C@@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11995558 FZWNMHWCZGKZRC-CPJSRVTESA-N 450.539 2.834 0 50 JFAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H](C)N2CCOCC2)O3)c1 14967459 QOEQVRJIXUSKBM-FOIQADDNSA-N 458.942 2.934 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)[C@@H]1CCCO1)C2 14988350 BOAXLXYHWBAMCS-INIZCTEOSA-N 470.613 2.553 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2-c1cccc(OC)c1 20345140 YZGPOYGQUKPBCJ-UHFFFAOYSA-N 461.474 2.708 0 50 JFAA Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)n1 39383765 BYCWKRVPZSCYLJ-UHFFFAOYSA-N 459.598 2.746 0 50 JFAA O=C1CC[C@@]2(C(=O)O)N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 170620114 KASRZUXTRIQKOK-HXUWFJFHSA-N 453.252 2.613 0 50 JFAA O=C1CC2(CCC(NC(=O)c3cccnc3N3CCN(c4ncnc5ccsc45)CC3)CC2)CN1 1875356515 PBLWPJJGMUMMQX-UHFFFAOYSA-N 491.621 2.592 0 50 JFAA O=C(NC[C@@H]1[C@@H](C2CC2)CCN1C(=O)c1cccc2cc(O)ccc12)c1cnc2[nH]nnc2c1 1875361666 YFODTGKCOQIBTO-DENIHFKCSA-N 456.506 2.882 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1 653108 LNZUOZFXYQGNJJ-UHFFFAOYSA-N 460.293 2.705 0 50 JFAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2 14530839 UHRGTJQVCTVTKS-HXUWFJFHSA-N 471.561 2.754 0 50 JFAA CC[C@]1(C2CCN(C(=O)Cc3c(C)noc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 14884090 UZUUIMVZELEPFL-RUZDIDTESA-N 482.537 2.702 0 50 JFAA CCn1nc(C)c(CN2CCc3c(C(=O)OC)c(OCc4ccncc4)cc(=O)n3CC2)c1C 19741567 OPUSJNAPQLIJAM-UHFFFAOYSA-N 465.554 2.500 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 19912065 OHNNLRORMIIIFI-PRWBYUBPSA-N 482.945 2.987 0 50 JFAA C[C@H](OC(=O)c1cc(Cc2ccccc2)ccc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1 726009193 NVUODHFUDVIXDR-HNNXBMFYSA-N 454.504 2.814 0 50 JFAA CC(=O)N1CSC[C@@H]1C(=O)N1CCC(C)(C)[C@@H](CNC(=O)c2ncc(C(F)F)s2)C1 1875354821 QAFACJBRCMQSRX-QWHCGFSZSA-N 460.572 2.607 0 50 JFAA CSCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 4180369 YBBVPROTJAXFJH-LMDMDPCDSA-N 476.598 2.859 0 50 JFAA Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2 8440661 GJHLROAKQWHFSJ-OAHLLOKOSA-N 462.593 2.870 0 50 JFAA CSCCCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12280816 INVZZLATMSIQJM-LJQANCHMSA-N 475.586 2.622 0 50 JFAA C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4cccn4C)n3C)c2C(N)=O)C1 13325421 JMLPTMDYWUTVMF-LBPRGKRZSA-N 458.613 2.760 0 50 JFAA COc1ccccc1/C=C/CN1CCC2(CC1)C(=O)N(CC(N)=O)C(=O)N2CCc1ccccc1 14538485 OMFCMUIDIHYEQT-YRNVUSSQSA-N 476.577 2.535 0 50 JFAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(NC[C@H]3CCc4ccccc4O3)CC2)cc1 15070733 ZPVJMODPSJDDPR-AREMUKBSSA-N 478.637 2.701 0 50 JFAA C[C@@]1(c2cccc(CNC(=O)[C@H]3CCCN3C(=O)c3ccc4ccccc4c3O)c2)NC(=O)NC1=O 1251471253 AMXOTLCALMOSNT-ZBLYBZFDSA-N 486.528 2.521 0 50 JFAA COc1ccc(-n2cc(C[C@]3(C(=O)O)CCCN3C(=O)c3cn(C(C)C)nc3C)nn2)cc1 1875356005 QUMSKSYAQWPSJL-QHCPKHFHSA-N 452.515 2.664 0 50 JFAA CN=c1nc(C(=O)NC[C@@H]2CN(C(=O)[C@H]3Cc4ccc(Cl)cc43)C[C@@H]2C(F)(F)F)cc(C)[nH]1 2325825326 MPIYFHWGTSMZJT-COXVUDFISA-N 481.906 2.609 0 50 JFAA C[C@@H](C(=O)N[C@@H]1CCCN(c2ccc(F)c(F)c2)C1=O)N1CCN(c2ccc(F)cc2)CC1 2325827803 QRILCJNIEGDWFK-KSFYIVLOSA-N 460.500 2.926 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(CC)c3C)c(=O)n2[C@@H]1c1ccccc1 650015 ZYUUQUDVRNTHII-CNSVBDKNSA-N 450.564 2.632 0 50 JFAA COc1cc(C(=O)O)c(CNC(=O)CSc2nnc(-c3ccccc3)[nH]2)c(OC)c1OC 6603318 PODUSYYVLKEWAY-UHFFFAOYSA-N 458.496 2.604 0 50 JFAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)C1)N1CCSCC1 12218000 UIPYJVQRALHTRE-GOSISDBHSA-N 450.564 2.670 0 50 JFAA Cn1c(CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 12427812 GPIDUQZEUDAURA-INIZCTEOSA-N 465.535 2.791 0 50 JFAA COc1ccc(-c2cc(C(=O)N3CC(=O)N(Cc4cccnc4)C[C@H](OCC4CC4)C3)[nH]n2)cc1 14532081 STYLIQIDPIASPE-QFIPXVFZSA-N 475.549 2.760 0 50 JFAA COc1ccccc1OC1CCN(C(=O)Cn2cc(NC(=O)COc3ccccc3)cn2)CC1 14966115 NBFGXDMBNOLPIB-UHFFFAOYSA-N 464.522 2.979 0 50 JFAA COc1cc(C)c(CN2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1C 14992341 AGIOBJHKVWPFGI-AUSIDOKSSA-N 455.603 2.812 0 50 JFAA CSc1nc(O)c(C(c2ccc(Cl)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C 16225575 ULFYTBXZVXTGDJ-UHFFFAOYSA-N 466.972 2.563 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)NCC(=O)N3CCCC3)cc1)CC2 888090859 XUOIQYDRHLBGPO-UHFFFAOYSA-N 466.538 2.646 0 50 JFAA COc1ccc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC 8670601 MCQAKPKGNKUBRI-HXUWFJFHSA-N 489.594 2.945 0 50 JFAA CC[C@@]1(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)NC(=O)N(Cc2ccccn2)C1=O 11996252 LPVPZUUBGFZBGO-DEOSSOPVSA-N 450.495 2.563 0 50 JFAA O=C(CCc1cccs1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccncc2)C1 14530742 CGHUZRYVHLQGEK-OAQYLSRUSA-N 457.596 2.759 0 50 JFAA O=C(CCc1nc2ccccc2[nH]1)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2cccnc2)C1 14743001 OKDRQKSTINULKI-QFIPXVFZSA-N 491.592 2.573 0 50 JFAA Cc1cc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)n(C)n1 14750506 DNBFFBTUTGSJGU-UHFFFAOYSA-N 483.576 2.691 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)cc1 14992656 JWWOHFPSBJISPL-CUNXSJBXSA-N 463.578 2.974 0 50 JFAA C[C@H](NC(=O)C(=O)NCc1cccnc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 20289086 OXAZEQNCEUDROZ-MBSDFSHPSA-N 481.597 2.967 0 50 JFAA COc1cc(Cl)c(CN2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1OC 23128769 RBRPQIBNZCDTLA-OPAMFIHVSA-N 492.020 2.857 0 50 JFAA COc1cccc(OC)c1C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cncs2)C1 299781892 UYYQBLRKRJAVDO-UHFFFAOYSA-N 452.536 2.992 0 50 JFAA COc1ccc2nnc(CCC(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)n2n1 1775942454 OJVRTXFRMMWRII-FQEVSTJZSA-N 470.533 2.622 0 50 JFAA Cc1ccc(OCC(=O)NS(=O)(=O)c2cc(Br)ccn2)c2c1[C@H](C)CC2=O 2325866714 XJRISOLEWWIVOE-LLVKDONJSA-N 453.314 2.726 0 50 JFAA O=C1NCCCC[C@@H]1C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)[C@@H](O)c1ccccc1C(F)(F)F 2325877502 SIIDIBIKJOVTLB-KCLUMXDGSA-N 489.494 2.554 0 50 JFAA Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(-n5cccn5)nn4)CC3)s2)cs1 11027662 GPCIFPJEXQUFJJ-UHFFFAOYSA-N 473.609 2.667 0 50 JFAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)N1 11790881 QFYGYOQCQYFQBY-NDEPHWFRSA-N 490.604 2.977 0 50 JFAA CC[C@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11995559 FZWNMHWCZGKZRC-NBGIEHNGSA-N 450.539 2.834 0 50 JFAA CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(CCc2ccccc2)C(=O)N3CCOC)CC1 14742419 CWTDUJCWMFYPOV-UHFFFAOYSA-N 486.613 2.595 0 50 JFAA CC[C@@H](C)C(=O)C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14993025 HRXPJYGMEAEZSF-CRICUBBOSA-N 482.606 2.987 0 50 JFAA O=C(CC[C@H]1N=C(O)N(Cc2ccccc2Cl)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252551746 UGJPKECSBBDNQH-HHXXYDBFSA-N 468.941 2.553 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2n[nH]c3c2CCCC3)(c2ccccc2Cl)C1=O 299759304 FVEBVZGBUHCCFH-XMMPIXPASA-N 472.973 2.634 0 50 JFAA COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2ccc(OCc3nccn3C)c(OC)c2)c1=O 824396635 ZBVDJEMVDLSYJF-LJQANCHMSA-N 499.564 2.915 0 50 JFAA biogenic CCOC(=O)[C@H]1CCCN(C2CCN(C(=O)CN3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 12218573 VKLYJLZPMSJQKT-CTNGQTDRSA-N 473.614 2.544 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)(c2ccccc2F)C1=O 14960294 ZSUBXGBRNFNCPN-XNMGPUDCSA-N 482.552 2.831 0 50 JFAA O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 18115857 MXUHKZNCGQUKOM-GOSISDBHSA-N 468.362 2.632 0 50 JFAA O[C@H](COc1ccccc1Cl)CN1CCN(C[C@@H](O)COc2ccccc2Cl)CC1 22921292 WFOUUWQZTHAZJG-HDICACEKSA-N 455.382 2.791 0 50 JFAA CN1CCN2c3ccc(C(F)(F)F)cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@H]2C1 248131687 NLFBERLHILQLTK-XMSQKQJNSA-N 458.440 2.651 0 50 JFAA O=C(c1cn([C@H]2CC[C@@H](NS(=O)(=O)c3cccc4cccnc34)CC2)nn1)N1CCCC1 257372270 RRYHSYQDDQBJBG-HDICACEKSA-N 454.556 2.525 0 50 JFAA COC(=O)C[C@H](c1ccc(OCc2nccn2C)cc1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089394 ZLPJTLWIHCNXBA-OAQYLSRUSA-N 491.548 2.836 0 50 JFAA COCc1nc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)c2ccccc2)n[nH]1 1776111758 ORKDUXZAVDLIAN-HXUWFJFHSA-N 484.578 2.979 0 50 JFAA NC(=O)[C@@H]1CCCN(c2ccccc2CNC(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)C1 1875255099 PGQSLDGMHRYYKW-YADHBBJMSA-N 463.582 2.551 0 50 JFAA CC1(C)C(C(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)C1(C)C 12129333 JJWMLSPNOMMXIQ-DWXRJYCRSA-N 468.598 2.929 0 50 JFAA CO[C@@H](c1ccccc1)c1nnc(CCC(=O)N2CCN(CCOc3ccccc3)CC2)o1 13596322 YALQSIUDAKFRFY-DEOSSOPVSA-N 450.539 2.961 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(SC)cc1)CC2 14536133 POQUTXUPRJEAGT-UHFFFAOYSA-N 456.568 2.506 0 50 JFAA Cc1ccc2c(CC(=O)N3CC(=O)N(CC(C)C)C[C@H](OCc4ccccn4)C3)cc(=O)oc2c1 14538413 SILHJXKOHDBWOT-QFIPXVFZSA-N 477.561 2.951 0 50 JFAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCOC)cc1 16448039 GQGTWJJXAPMUMV-LJQANCHMSA-N 457.458 2.815 0 50 JFAA C[C@@]1(CNC(=O)c2cnnc3ccccc23)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329099 DOQXCKLMUZOBJP-HHHXNRCGSA-N 473.577 2.642 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2cc(Cl)ccc2OC)cc1OC 882382 KJUCCYIGWOKHDM-UHFFFAOYSA-N 454.932 2.840 0 50 JFAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCc3cnccn3)c21 12151621 CXIJIFPHHKDMIY-UHFFFAOYSA-N 464.551 2.928 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)N1CCSCC1 12247177 JFIJZWYNEYUQJT-XMMPIXPASA-N 453.564 2.513 0 50 JFAA COC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C(=O)OC)S1(=O)=O 13303277 DGCPWCDNTJYODP-USTZCAOPSA-N 472.346 2.877 0 50 JFAA O=C(CSc1ccccc1)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccncc2)C1 14530583 PAPVPDOZMXPQBO-QFIPXVFZSA-N 469.607 2.857 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(NC(C)=O)s1)CC2 15070084 QLXRAPXRZJHRMK-QGZVFWFLSA-N 489.594 2.661 0 50 JFAA C=CC(=O)OC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)COC(=O)C=C)cc2)cc1 25762361 VZTQQYMRXDUHDO-VXKWHMMOSA-N 484.545 2.950 0 50 JFAA Cn1c(NC[C@H]2CCCC23CCN(C(=O)C[C@](C)(O)c2ccccc2)CC3)cc(O)nc1=O 1875360559 IJXFHDZZXGDKBT-DVECYGJZSA-N 454.571 2.605 0 50 JFAA CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 1875390344 NKRYQMLDAWBTKB-MIBLLKTRSA-N 450.601 2.862 0 50 JFAA COc1ccc(Br)c(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1 2325819913 UUEXUSUBHDHZLE-UKRRQHHQSA-N 481.368 2.872 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 631497 XZGRKXOYNSOUAE-NWKGEQBZSA-N 492.553 2.651 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 653534 FNPNMAOKAJMKGT-QCHPHUCNSA-N 494.569 2.824 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 1155419 JAAOVCQNGQGXMX-VVOOWDFBSA-N 494.569 2.910 0 50 JFAA O=C(c1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1)N1CCC[C@H](CO)C1 11788537 YKJYDLJAYXPKLS-NRFANRHFSA-N 474.609 2.870 0 50 JFAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 12128458 IXQBJMDYIJYJDS-OAQYLSRUSA-N 467.570 2.818 0 50 JFAA COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1cnn(C(C)C)c1)CC2 14972856 LRBIOYVQSOTRSS-UHFFFAOYSA-N 493.564 2.517 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)CC1 14982663 ANXZRSZJJKEMGH-AREMUKBSSA-N 463.534 2.671 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCC([C@@H](O)c4ccccc4)CC3)CC(=O)N(C)C2=O)c1 14990991 CDKGCXBAXMEARR-AZGAKELHSA-N 450.535 2.684 0 50 JFAA Cc1cc(C(=O)NC[C@H]2Cc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3O2)c(=O)[nH]c1C 19761847 QUSDWWHHMCOHPI-GOSISDBHSA-N 452.532 2.796 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101324821 PSQRZRQDLYOJMP-LATRNWQMSA-N 454.504 2.948 0 50 JFAA CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@@H](C)C[C@@H]1N(C)C 239165239 NSYZCCDSJNWWJL-MTQICUESSA-N 862.064 2.680 0 50 JFAA investigational Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)cc1N1C(=O)CNC1=O 1875331934 GBCQHAMJEQERSU-UHFFFAOYSA-N 469.457 2.708 0 50 JFAA CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC1 6244826 CWLXSKNDXLPBAS-UHFFFAOYSA-N 475.368 2.777 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)CC(C)C)C2)(c2ccccc2OC)C1=O 12036495 OPLASTJMIJZMTP-NFQMXDRXSA-N 486.609 2.972 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc[nH]3)c(=O)n2[C@H]1c1ccc(Br)cc1 20608474 GXGDNIOOSFGNKH-FYXHJSOBSA-N 472.364 2.889 0 50 JFAA CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)ccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 146165728 ZFXQDMCMNZYJHB-GNADVCDUSA-N 480.510 2.580 0 50 JFAA COc1ccc([C@H]2[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 253400500 DYHKAMUZHQSJCV-CLWLKPMESA-N 473.614 2.955 0 50 JFAA biogenic COC(=O)c1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cc1 299802854 XCHDSLFVUJRRNC-FQEVSTJZSA-N 463.534 2.570 0 50 JFAA O=C(C[C@H]1NC(=O)N(Cc2ccco2)C1=O)NCCn1ccc2cc(Br)ccc21 334160832 NFAOBRQZECECIA-MRXNPFEDSA-N 459.300 2.624 0 50 JFAA Cc1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 2709770 AIKZYLJOBQEYIY-IAGOWNOFSA-N 484.578 2.535 0 50 JFAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)N1C(=O)c2ccccc2C1=O 9290419 DSGIHECQHOPGKM-GFCCVEGCSA-N 456.505 2.567 0 50 JFAA COc1cccc(-n2c(CNC(=O)c3cccc(OC)c3OC)nnc2SCCN(C)C)c1 12726858 PGJZZSVHZKXYST-UHFFFAOYSA-N 471.583 2.877 0 50 JFAA O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1N=C(C(F)F)C[C@]1(O)C(F)F 13960058 AQLGBFHDDKPRSX-KRWDZBQOSA-N 471.860 2.548 0 50 JFAA O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1ccc(Oc3ncccn3)cc1)CC2 14532683 FKABFIYTSDSRNP-UHFFFAOYSA-N 484.560 2.946 0 50 JFAA Cc1ccsc1C(=O)N1CCN(CCOc2cccc(CN(C)C[C@@H]3CCC(=O)N3)c2)CC1 14994058 CFXSGJPNIBSZHX-NRFANRHFSA-N 470.639 2.604 0 50 JFAA CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)CC1 16400903 CRIRHCWUOPWVEV-UHFFFAOYSA-N 474.579 2.654 0 50 JFAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN1CCC[C@H](C(=O)OCC)C1 20167419 GRENPEIBBOQHEQ-KRWDZBQOSA-N 466.538 2.676 0 50 JFAA CC[C@H](NC(C)=O)C(=O)NCc1ccc(CCNC(=O)c2cc(Cl)c(Cl)n2C)cc1 2325851374 YEJROKKBLXIPDH-KRWDZBQOSA-N 453.370 2.835 0 50 JFAA CCS(=O)(=O)N1CCC(NS(=O)(=O)c2cnc(-c3ccc(Br)cc3)s2)CC1 2325879388 TVRPDAOEMFPHLI-UHFFFAOYSA-N 494.458 2.665 0 50 JFAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)CCS(=O)(=O)c2ccccc2)CCCN1 2356161585 AWDZSHBOGGIZSS-HSZRJFAPSA-N 471.623 2.700 0 50 JFAA Cc1c(NC(=O)c2c(NC(=O)CCS(=O)(=O)c3ccc4ccccc4c3)cnn2C)cnn1C 2809488 GUWDRJXRAFGZOE-UHFFFAOYSA-N 480.550 2.670 0 50 JFAA COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C[C@H]1CC=CCC1)CC2 12036637 AKIRNNHAVYFEMO-IBGZPJMESA-N 454.571 2.594 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C[C@@H]2CCC(=O)N2)C(C)C)cc2ncn(CCc3ccccc3)c12 12164580 CRUMAAGVFUSERV-NRFANRHFSA-N 491.592 2.993 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)N(Cc3sccc3C)C2)nn1 14885427 CDKWDQBTBXTRIB-IRLDBZIGSA-N 494.621 2.599 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)Cc1cccc(F)c1)C2 14959775 ZQCXOSADNFWFIJ-UHFFFAOYSA-N 480.583 2.976 0 50 JFAA O=C(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1 20485873 HKHQZJNMOCYUSZ-XMMPIXPASA-N 461.541 2.835 0 50 JFAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Br)cc3)c3sc(=O)[nH]c3S[C@H]12 238881843 BKXAIHBEWJHDDZ-OWQURJOFSA-N 521.414 2.757 0 50 JFAA C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 241383119 MSRRYJKECWCKET-HGTKMLMNSA-N 465.597 2.784 0 50 JFAA C/C=C(\C)C(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CCCN(C)C)C2=O)CC1 299759213 CBIQHRLMYUGAGM-IWHNFWPPSA-N 458.578 2.815 0 50 JFAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2SC1 958585550 YIFNYKUNOSXDGQ-NFBKMPQASA-N 494.525 2.711 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)[C@H](C)C2)cc1 1102552 OSYGPULKENGRRE-QGZVFWFLSA-N 468.597 2.568 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8964950 OEIRDLQGWARMEU-YMFQVDJJSA-N 452.507 2.946 0 50 JFAA CC(C)CC[C@@]1(C2CCN(C(=O)CSc3ccccn3)CC2)NC(=O)N(CCN(C)C)C1=O 11881874 KNNZXTKPEIUBQQ-DEOSSOPVSA-N 475.659 2.701 0 50 JFAA O=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(C(=O)CC2=CCCCC2)CC3)CCN1 14731506 QKUKYJOZIYAHDQ-UHFFFAOYSA-N 489.620 2.863 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)(c2ccccc2F)C1=O 14960283 ZSUBXGBRNFNCPN-BDYUSTAISA-N 482.552 2.831 0 50 JFAA COc1ccc(-c2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)nn2[C@@H]2CCS(=O)(=O)C2)cc1 230071242 CJKOZYLAMNPKQZ-MZKRTTBSSA-N 486.638 2.913 0 50 JFAA O=C(CC[C@H]1N=C(O)N(Cc2cccc(F)c2)C1=O)Nc1n[nH]c(CCc2ccccc2)n1 252571979 YQLDVNOQPRJJBQ-GOSISDBHSA-N 450.474 2.773 0 50 JFAA COc1ccc2cnn(CC(=O)Nc3ccc(OCCN4CCCC4)cc3)c(=O)c2c1OC 409414821 PCEASMPBOIANLJ-UHFFFAOYSA-N 452.511 2.527 0 50 JFAA CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1 1875255543 BJGHSJSXFZZRNP-DENIHFKCSA-N 463.644 2.772 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 1149280 MFBVWHWIIGJFSK-DUBROFONSA-N 481.574 2.854 0 50 JFAA Cc1ccc(CN(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 2835581 LFBDZZLXASCVEL-UHFFFAOYSA-N 467.385 2.807 0 50 JFAA CCCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1 2892018 AIZCYQFYCHWTRB-UHFFFAOYSA-N 455.496 2.747 0 50 JFAA Cc1nc(N2CCC(C(=O)NC[C@H]3OCCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12 12245970 MROORVZKKGIJAL-XMMPIXPASA-N 494.617 2.988 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 14257366 FYOAJQREYZUOMO-VOSMRYOYSA-N 494.569 2.824 0 50 JFAA COc1ccc(CN2C[C@@H](COc3cccc(F)c3)C[C@@H](C(=O)NCCNC(C)=O)C2)cc1OC 14539295 NEICRARFCRWJER-LEWJYISDSA-N 487.572 2.612 0 50 JFAA CN(C)CCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccc3ccccc3c2)C1 14746785 ICWKVWWPRSBYJQ-ZEQKJWHPSA-N 452.643 2.678 0 50 JFAA O=C(c1cn(Cc2ccncc2)c(=O)c2ccccc12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225429367 HRIXOCFMOJEHEU-UXHICEINSA-N 452.514 2.866 0 50 JFAA biogenic CNC(=O)[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c2ccccc2O1 252445399 NOTYJHXEGTVRQS-OSPHWJPCSA-N 491.569 2.980 0 50 JFAA Cc1ccc(Cc2cnc(NC(=O)Cc3c(C)nn(-c4cncc5nnnn45)c3C)s2)cc1 1875334749 CNNYLNBKSNBGDM-UHFFFAOYSA-N 459.539 2.859 0 50 JFAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(O)c1 1129875 KZQRPSLZUMCQES-UHFFFAOYSA-N 453.447 2.905 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1 4058237 WVHNBCMSLPMEJC-UHFFFAOYSA-N 463.987 2.852 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1OC 6489455 LPIKHDHIQKREDW-UBXANZILSA-N 450.516 2.513 0 50 JFAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CO)cnc2n1CCc1ccccc1 14744917 CSOYBQVQZHDPCK-UZLBHIALSA-N 466.538 2.976 0 50 JFAA Cc1ccc(NC(=O)C(=O)NCCSc2nnc(NC(=O)COc3ccccc3)s2)cc1 16292995 ODXXJPUIRUCTFJ-UHFFFAOYSA-N 471.564 2.711 0 50 JFAA CC(C)N(Cc1cnn(C)c1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 19113153 VMHVXEMYGGAVBK-LJQANCHMSA-N 451.493 2.567 0 50 JFAA CCCCCCOc1ccc(N2C(=O)C[C@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 20191654 UDRHRFVJXOUUQK-NRFANRHFSA-N 459.568 2.715 0 50 JFAA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 20468235 BIXRKHFYBQEDSH-UHFFFAOYSA-N 480.637 2.684 0 50 JFAA CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@H]1N(C)C 239165236 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Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1C 1066187 XBHMTXOASPZWQR-GOSISDBHSA-N 459.568 2.569 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1 1199653 OSJNXKBPVISICE-CVGPFBNFSA-N 494.569 2.824 0 50 JFAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)c1csc3c1CCCC3)CC2 12079447 BWTIHOAUDYCXBI-HRAATJIYSA-N 471.627 2.767 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)/C=C/c3ccccn3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12246983 MACHVWYNGKTXRH-MMSOJTGRSA-N 467.614 2.908 0 50 JFAA CCOc1ccc(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1OC 12412034 WLLDSHSBKULOEW-GRSHGNNSSA-N 469.519 2.799 0 50 JFAA CCc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)OC)cc(C)nc3n(-c3ccccc3)c2=O)cc1 12413386 APWGQDZPVPIPPC-UHFFFAOYSA-N 472.501 2.844 0 50 JFAA C[C@@]1(C2CCN(C(=O)[C@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 19744165 XRRYIIXOODGWNZ-YWEHKCAJSA-N 496.652 2.842 0 50 JFAA Cc1cc(NC(=O)C(=O)NCCN2CCN(Cc3ccccc3)CC2)ccc1Br 22933011 WJLQVYHQGJMRSK-UHFFFAOYSA-N 459.388 2.630 0 50 JFAA 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XAGCSCOAKYHIFM-UHFFFAOYSA-N 479.606 2.605 0 50 JFAA CN(C)c1ccc(C(=O)N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1 19758382 LAMNTPFGXHSPQM-QHCPKHFHSA-N 450.583 2.904 0 50 JFAA C[C@]1(c2cccc(CNC(=O)N3CCO[C@@H](c4ccc(Br)cc4)C3)c2)NC(=O)NC1=O 1318310110 CTLFCNIASACWAO-XMSQKQJNSA-N 487.354 2.787 0 50 JFAA CC[C@H]1Oc2cc([C@H](C)NCC(=O)NCc3cccc(C(=O)NC4CC4)c3)ccc2NC1=O 1348898009 BLKUSVVFAQYBFC-YCRPNKLZSA-N 450.539 2.655 0 50 JFAA Cc1cnn(C)c1S(=O)(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703829 STLHQZPACHXPAS-NRFANRHFSA-N 474.627 2.906 0 50 JFAA Cn1cnnc1Sc1ccc(CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)o1 1875241666 VSSAFLHCXVVJNZ-FQEVSTJZSA-N 496.637 2.952 0 50 JFAA Cc1cncc(C(=O)N2CCCNC(=O)c3nn(CCC(C)C)c4c3C[C@@H](CC4)NC(=O)CCC2)c1 2100533809 GHNDXIVQKHALIK-OAQYLSRUSA-N 494.640 2.662 0 50 JFAA CC(=O)N(C)Cc1cccc(NC(=O)CSCC(=O)Nc2cccc(CN(C)C(C)=O)c2)c1 2325721750 JMHSSDHAYYRHBP-UHFFFAOYSA-N 470.595 2.954 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 624076 RDPWUBIQDAPFQB-AFHVAHMMSA-N 482.533 2.955 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC 1156442 SCWIOIRNWDYPMI-UHFFFAOYSA-N 462.524 2.514 0 50 JFAA COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N[C@@H](CC(C)C)C(=O)O 12382148 VWFQSUWKJRZIJS-RLGUWMIQSA-N 454.479 2.810 0 50 JFAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)Cn1ncc3ccccc31)CC2 14531817 VSYTVGHHJHIRJW-UHFFFAOYSA-N 472.549 2.624 0 50 JFAA COc1ccccc1C(=O)N1CCN(C(=O)CC[C@@]2(Cc3ccc(F)cc3)CCC(=O)N2)CC1 14881048 IVTQGGIALBMYJB-AREMUKBSSA-N 467.541 2.790 0 50 JFAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)CSc1nnc(C)s1)CCO2 14884881 FUKUZCBFXGRDBF-SFHVURJKSA-N 476.624 2.887 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1 19908887 HOABBUBVWAWCPH-HSZRJFAPSA-N 483.590 2.544 0 50 JFAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCN(CCOCCO)CC5)C4=O)cc3)sc2c1 20149190 MTTFFBLRIOWUGE-JOCHJYFZSA-N 494.617 2.530 0 50 JFAA CC1(C)C[C@@H](C(=O)NCCCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2)CCO1 20909014 CMEYYNLYCSKNRN-QFIPXVFZSA-N 467.614 2.889 0 50 JFAA CCC1=C(C)CN(NC(=O)CCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O 22116560 KQGBFSXJEAOIOE-UHFFFAOYSA-N 490.626 2.786 0 50 JFAA CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCC(=O)OC)N(CC(=O)OC)C2=S)cc1 32116372 NXBJKPHPQAPGQN-UYRXBGFRSA-N 468.531 2.948 0 50 JFAA O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(Br)cc1 36549460 OCYQDKQFBRAXJB-UHFFFAOYSA-N 456.337 2.533 0 50 JFAA NS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)c(F)cc1Cl 238791257 CZHPGPWSDAONGD-UHFFFAOYSA-N 454.648 2.983 0 50 JFAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1C[C@@H](c1cccnc1)N1CCOCC1 299791296 CUUQWJKRFAZFGC-UPVQGACJSA-N 456.562 2.644 0 50 JFAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)c1OC 299794185 IJFKMQQJIJKREZ-IBGZPJMESA-N 465.550 2.801 0 50 JFAA C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 1875300349 ZWDYZQWAJQGKKM-QKKBWIMNSA-N 487.965 2.826 0 50 JFAA C[C@H](C(=O)N[C@@H]1CCC(C)(C)C[C@H]1CNc1ncnc2c1ncn2C1CC1)N1CCOCC1 1875335159 UNXNLIFTYCIVQO-ZIFCJYIRSA-N 455.607 2.605 0 50 JFAA CCc1c(C(=O)N2CCCC[C@H]2CCc2cn(C3(C(=O)O)CC3)nn2)cnn1-c1ccccn1 1875355747 OXKJTHFNEZHEFZ-SFHVURJKSA-N 463.542 2.622 0 50 JFAA C[C@H](CNC(=O)c1cnn(C)c1Cc1ccccc1)n1cc(C2(O)CCC(F)(F)CC2)nn1 1875357918 BQUUGJUWANKLEG-MRXNPFEDSA-N 458.513 2.990 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 8606285 WAIKOCIZOOGELG-UHFFFAOYSA-N 465.959 2.836 0 50 JFAA CC(C)[C@H](C(=O)O[C@@H]1CSC[C@@H]1NC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 8856611 GNFTWFDTLCIULL-XUVXKRRUSA-N 452.532 2.764 0 50 JFAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccccn2)CC1 12185404 GDCVMRFUKSBGON-AREMUKBSSA-N 464.541 2.899 0 50 JFAA Cc1ccc(CN(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1 20256351 XUKLYXKOQWSWKC-UHFFFAOYSA-N 480.428 2.722 0 50 JFAA O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccc(F)cc5)C(=O)[C@H]34)[C@H]2C(=O)N1Cc1ccc(F)cc1 239439312 ZTCYOHJEFFIATK-RMCTWAPLSA-N 462.452 2.683 0 50 JFAA COC(=O)c1cnc(O)c([C@@H](CC(N)=O)c2ccc(OCCc3ccc(OC)cc3)c(OC)c2)c1O 253623890 SAKHPZCQCIZPCX-SFHVURJKSA-N 496.516 2.925 0 50 JFAA biogenic CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586307 SMJUTDPWVSPTSJ-LSDHHAIUSA-N 452.486 2.703 0 50 JFAA biogenic O=C1CCc2cc(S(=O)(=O)NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)ccc2N1 916817509 FHUVVDBKLUPJAJ-JOCHJYFZSA-N 491.525 2.632 0 50 JFAA CCOC(=O)COc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br 1134637 OACVFGJKMODUGB-CEITULEQSA-N 472.313 2.989 0 50 JFAA COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(C(=O)CCc1ccco1)CC2 12334071 VPQLDNLASRJCDP-UHFFFAOYSA-N 485.562 2.632 0 50 JFAA CN1C(=O)C[C@](CC(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)(c2ccccc2F)C1=O 14881221 DKNAZJCWVWERLX-ZBLYBZFDSA-N 463.553 2.544 0 50 JFAA COc1ccc(CCN2C(=O)N[C@H](CC(=O)Nc3nc(-c4ccccn4)cs3)C2=O)cc1 206249140 CNDNSWPBWAEMQF-QGZVFWFLSA-N 451.508 2.705 0 50 JFAA CCC[C@]1(C2CCN(C3CCN(C(=O)OCC)CC3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 299784383 NTYGTPLIKSPYBF-QFQXNSOFSA-N 491.677 2.894 0 50 JFAA NC(=O)CNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1cccc(C(F)(F)F)c1 1704335293 MSEPBKVAQWNHSG-UWVAXJGDSA-N 452.502 2.729 0 50 JFAA C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 1875361879 GQVAMSOTAAJKKS-HNNXBMFYSA-N 498.586 2.728 0 50 JFAA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3c(C)nn(CC(=O)N4CCCC4)c3C)C2)cc1Cl 1059383 QFERJQHQUBJEAJ-FQEVSTJZSA-N 489.960 2.925 0 50 JFAA Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12 9060943 JWPBKDYKDJYNSB-UHFFFAOYSA-N 451.490 2.978 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(CC(C)C)C2)nn1 11813791 RSCJQTHBSXLWQK-AEFFLSMTSA-N 453.465 2.671 0 50 JFAA CN(C)CCN1C(=O)C[C@](CC(=O)N2CCc3ccccc3C2)(c2ccccc2Cl)C1=O 12037296 KJHBQMAUVMRGGC-RUZDIDTESA-N 453.970 2.873 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 14257365 NYHZVJPSEMATRA-FGGAIWKESA-N 494.569 2.824 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)CCc1cc(C)cc(C)c1)CC2 14541194 UGIXCVRPMPJHFF-UHFFFAOYSA-N 466.582 2.720 0 50 JFAA COCC[C@@H]1CCCCN1C(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 14884324 IKTZWESVUAZSEE-IBGZPJMESA-N 474.627 2.976 0 50 JFAA O=C(Cn1cc(F)c(=O)n(CC(=O)Nc2ccccc2Cl)c1=O)Nc1ccccc1Cl 22239162 YGVAYRZINXWIMM-UHFFFAOYSA-N 465.268 2.733 0 50 JFAA COC(=O)C[C@H](c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O)c1cc2cccc3c2n(c1=O)CCC3 888089856 LEQOYMULFBTNAV-FQEVSTJZSA-N 488.544 2.784 0 50 JFAA O=C(CCCOc1cccc(F)c1)N1CCC[C@](Cc2cn([C@@H]3CCC[C@H]3O)nn2)(C(=O)O)C1 1875355432 KIYBRGSGFQPHLP-PQNGQFLHSA-N 474.533 2.598 0 50 JFAA CCC(=O)N1CC[C@@H](Nc2ncc(S(=O)(=O)N[C@]3(C)CCc4ccccc43)cc2OC)C1 2325823313 NKHVVKBVNSMUIZ-UZUQRXQVSA-N 458.584 2.653 0 50 JFAA COC(=O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)N2C 2325876324 RAINGALGMQPKOO-BLVKFPJESA-N 472.339 2.966 0 50 JFAA O=C1CC[C@H](NC(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)[C@@H]([C@H]2CCCO2)N1 2325878081 DGHOWDCUQNMLGT-VWPQPMDRSA-N 451.527 2.956 0 50 JFAA CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 632684 WXQQKZJGQTUNAV-ZDUSSCGKSA-N 481.372 2.668 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c1 2825745 VEFLQUOQDDYTCU-UHFFFAOYSA-N 451.431 2.872 0 50 JFAA COC(=O)c1sc2ncn3nc(C45C[C@@H]6C[C@H](C4)CC(n4nnc(C)n4)(C6)C5)nc3c2c1C 13642819 OBWFQLCFULREDG-NAZSJPOASA-N 464.555 2.976 0 50 JFAA CCOC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)CCn1ccnc1CC)CC2 14542168 RZHMINVIWJVCBH-UHFFFAOYSA-N 465.554 2.851 0 50 JFAA O=C(c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1)N1CCN(CCO)CC1 14989845 OWRDKMYTXKWSNT-UHFFFAOYSA-N 458.522 2.703 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)CCc2c(C)nn(C)c2C)CCO3)CC1 20783590 KLZNHPWLHFENNV-UHFFFAOYSA-N 483.613 2.665 0 50 JFAA CC(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 252693321 CFHPYBICEFNNRW-BRSBDYLESA-N 455.596 2.684 0 50 JFAA biogenic CN(C)N1C2=C(C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1CC2 253487644 NFCKRYWZLMFVMG-UZVYXBEXSA-N 470.529 2.581 0 50 JFAA CNC(=O)Cc1csc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)n1 263586639 WIKMXVIYEBKGNQ-KRWDZBQOSA-N 471.583 2.998 0 50 JFAA biogenic CCOC(=O)N1CCC(NC(=O)c2nn(-c3ccc(C(F)(F)F)cc3)c(C)cc2=O)CC1 1857798094 OOYMRWRVQXAQDF-UHFFFAOYSA-N 452.433 2.910 0 50 JFAA CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2[C@@H]1c1cc(OC)c(OC)c(OC)c1 1070951 YFHRTHRYPMDYFD-GOSISDBHSA-N 476.507 2.593 0 50 JFAA O=C(Cn1cnc2ccccc2c1=O)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1 1123491 HRGWTECWQKRHEX-UHFFFAOYSA-N 488.525 2.595 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2ccc(OC)c(OC)c2)(c2ccccc2F)C1=O 11788093 QHUGJNDNIAWIKS-RUZDIDTESA-N 472.513 2.535 0 50 JFAA C[C@H](C(=O)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1)N1CCOCC1 12151814 ODAOMILCIXXHLP-OAQYLSRUSA-N 482.600 2.590 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)cc1 914455499 GZDGLCDCVJCJOG-UHFFFAOYSA-N 478.534 2.638 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 8452233 VRAVTNRYSYWXLL-VOSMRYOYSA-N 494.569 2.911 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1c(F)cccc1F)CC3 23130634 OFXBWHXHLPJFHL-HNNXBMFYSA-N 460.550 2.716 0 50 JFAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1 238901749 MKXYAQWMYZNEGM-SEXCTNISSA-N 470.572 2.693 0 50 JFAA CCc1ccc(S(=O)(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)cc1 1875240066 HFYMKTOMZUGMQY-JOCHJYFZSA-N 471.623 2.830 0 50 JFAA CSc1cccc(-c2cn(-c3cnccc3C(=O)N[C@@]3(C(=O)O)C[C@H](O)C34CCC4)nn2)c1 1875353708 CYMVROIMQLHEKU-WMZHIEFXSA-N 465.535 2.539 0 50 JFAA O=C(N[C@H]1CCS(=O)(=O)C1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12098865 CELSOXIVLAIAFR-SFHVURJKSA-N 463.563 2.612 0 50 JFAA COc1cc(C[C@]2(CCC(=O)N3CCN(C(=O)c4cccs4)CC3)CCC(=O)N2)ccc1F 12190251 QMNOLLRUBPOONA-XMMPIXPASA-N 473.570 2.852 0 50 JFAA O=C(NCc1ccc(Cn2cc(Cl)cn2)cc1)c1nc(CS(=O)(=O)c2ccccc2)no1 12376827 GSRUWSKOWJOMIV-UHFFFAOYSA-N 471.926 2.872 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 14746862 SIAYTDQPHTUUEG-UHFFFAOYSA-N 466.582 2.968 0 50 JFAA CCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 23338182 CNKXILSMVRRUDV-DEOSSOPVSA-N 488.510 2.852 0 50 JFAA COc1ccc(-c2noc(CNC(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)n2)cc1OC 252522936 BLWXZZXWMRZQAE-MRXNPFEDSA-N 465.466 2.550 0 50 JFAA NC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(Cc4ccc(F)cc4)[nH]c3c2)cc1 1776003875 JBYSCZDZETYGTN-UHFFFAOYSA-N 466.494 2.804 0 50 JFAA Cc1ccc2c(c1)N[C@H](C(=O)N1Cc3cnn(-c4ccc(F)cc4)c3CC(C)(C)C1)NS2(=O)=O 2325877724 YQXAASCGLKCWKF-QFIPXVFZSA-N 483.569 2.961 0 50 JFAA Cc1nc(NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c2c3c(sc2n1)CCC3 2325897619 ATQPDGIDICUUON-QGZVFWFLSA-N 461.547 2.862 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1 785782 KETRLVRPSILBRZ-UHFFFAOYSA-N 459.568 2.876 0 50 JFAA Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)n1C 9685203 WXNXLLAMYFBRRQ-UHFFFAOYSA-N 474.352 2.817 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)(c2ccccc2C)C1=O 11881158 POXYTOJGKSDDSP-SVEHJYQDSA-N 492.616 2.870 0 50 JFAA CCn1cc(CN2CCC([C@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)c(C)n1 12034778 KESJMVWZEWGMJV-SANMLTNESA-N 483.613 2.612 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)CCc2cccs2)CC1=O 14532881 ASQUCIRUWWOGOC-FQEVSTJZSA-N 474.579 2.509 0 50 JFAA CCN(CC)CCNC(=O)c1cc(-c2cc(C)cs2)cc(S(=O)(=O)N2CCOCC2)c1 14538549 HPNOZEGHUIWPEN-UHFFFAOYSA-N 465.641 2.816 0 50 JFAA CN1C(=O)C[C@](CC(=O)N2CCC(N3CCOCC3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 14879949 DOGPZFHJBSHIGM-NDEPHWFRSA-N 475.589 2.693 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(C(=O)Cc1ccccc1F)C2 14882868 XTNUKZNQAAZQSU-UHFFFAOYSA-N 466.556 2.586 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1 16426134 OBXBUTSPEPUPHB-UHFFFAOYSA-N 474.579 2.833 0 50 JFAA CCOc1cc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)COC)n3CC2)ccc1OC 20452895 ZVQUUQSSJSNPHD-IBGZPJMESA-N 459.591 2.594 0 50 JFAA O=C(COCC(=O)N/N=C/c1ccc(Br)cc1)NN=Cc1ccc(Br)cc1 23549981 FVHCHHKBPWHFSU-OTNSYEHCSA-N 496.159 2.829 0 50 JFAA C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 222025944 VEVHQZWWHMRTLJ-ZHPNZGNWSA-N 485.002 2.792 0 50 JFAA COc1ncccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccs2)CC1 299756937 DXOPMOPDGOIZOI-FQEVSTJZSA-N 454.596 2.738 0 50 JFAA Cc1cc(C(=O)NCCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2cnn(C3CCCC3)c2n1 888090667 NHNNQSOABBPAEO-MOPGFXCFSA-N 460.582 2.866 0 50 JFAA COc1cccc2c1OCc1cn(nn1)CCCOc1cc(C)ccc1C(=O)NCCCCNC2=O 1704330822 GSTARWILXPOIQF-UHFFFAOYSA-N 493.564 2.897 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1 6553096 ZRNDVKIOEBJTQK-UHFFFAOYSA-N 470.897 2.927 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)CC(C)C)C2)(c2ccccc2)C1=O 11783853 ZVFANSXLQDAWBY-FQRUVTKNSA-N 456.583 2.964 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2 11913284 DUBXINBEXRYTEU-HSZRJFAPSA-N 498.539 2.808 0 50 JFAA CC(C)CC[C@]1(C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCN(C)C)C1=O 12040419 MLQPYRRXSNZYMU-BKMJKUGQSA-N 470.614 2.517 0 50 JFAA CCC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(c3nc4ccccc4o3)CC1)C2 12338185 ZFOIJEKDKARWAU-ZDUSSCGKSA-N 453.524 2.727 0 50 JFAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nc4ccccc4n3C)CC2)C1=O 14533126 DEQFMBODJGHCHZ-UHFFFAOYSA-N 489.576 2.588 0 50 JFAA COc1ccc(-c2nn3ccn(CC(=O)N[C@@H](C)CCc4ccccc4)c(=O)c3c2CO)cc1 263619045 WPZNIQLYRBYAHD-SFHVURJKSA-N 460.534 2.801 0 50 JFAA CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC)c(OCC(=O)OC)c1 1772492615 RNZZGRTXEPYUKX-DENIHFKCSA-N 454.431 2.809 0 50 JFAA Cc1cn(CC(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c(=O)nc1O 1857704136 FPUMJNIZABEPTB-JOCHJYFZSA-N 468.598 2.746 0 50 JFAA COCC[C@H](Cc1ccco1)NS(=O)(=O)c1ccc(N[C@@H]2CCOC[C@@H]2CO)c(Cl)c1 1875342873 LGNWWJNWFNEXEY-RZQQEMMASA-N 472.991 2.668 0 50 JFAA CCOC(=O)NC(NC(=O)OCC)c1ccc(C(NC(=O)OCC)NC(=O)OCC)cc1 5373879 DIDACADDVWSSDQ-UHFFFAOYSA-N 454.480 2.668 0 50 JFAA Cc1cccc(-c2nc(SCC(=O)N(C)c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 8598754 MFOYZHYHDBBUCO-UHFFFAOYSA-N 461.547 2.758 0 50 JFAA COC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)CCCc1ccccc1)C2 12125596 BHXFGBDMLSLLTP-INIZCTEOSA-N 494.635 2.756 0 50 JFAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)Cn2cnc4ccccc42)CCO3)CC1 12248108 KHFDSRRBJRZPOW-UHFFFAOYSA-N 462.550 2.843 0 50 JFAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2scnc2-c2ccccc2)c1 12591306 CMLSKCSWKORNDV-FQEVSTJZSA-N 450.564 2.826 0 50 JFAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2 15721591 RYYVRFAJTNFQBC-SFHVURJKSA-N 496.674 2.967 0 50 JFAA CC(C)CN1C[C@@H](OCc2ccccn2)CN(C(=O)[C@@H]2CC(=O)OC23CCCCC3)CC1=O 20600546 AYAVCJKQRCKINB-RTWAWAEBSA-N 457.571 2.560 0 50 JFAA O=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1C[C@H]2COCC[C@@]2(C(=O)N2CCCC2)C1 1875391945 GFRMUTIEFCYJEX-RNODOKPDSA-N 452.433 2.563 0 50 JFAA COc1ccc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)nc3ccccn3c2=O)cc1 2049252032 OLOYNKJRCUTKLZ-OAQYLSRUSA-N 459.502 2.995 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(C(=O)c1cccc(F)c1)C2 12127350 PKMHWLGMIGUGMZ-UHFFFAOYSA-N 452.529 2.657 0 50 JFAA O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)/C=C/c1cccc(Cl)c1)CC2 12457450 RUCWEGUHHFGWAB-VQHVLOKHSA-N 464.957 2.674 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCc3ccccc3C2)sc2c1CCN(C(=O)CSC)C2 20271217 MXYZNJNESZBTFX-UHFFFAOYSA-N 480.633 2.529 0 50 JFAA CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cn1 20608489 LMFBQEKWVQCKKC-PMPPXWJCSA-N 485.569 2.541 0 50 JFAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCN(C)CC3)sc3c2CCC3)c1 22942515 ORFQGUZPVMPBRC-UHFFFAOYSA-N 458.584 2.692 0 50 JFAA CN(Cc1ccn(-c2ccccc2)n1)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 242302263 YQWPOEIBHVPFSJ-HXUWFJFHSA-N 474.970 2.574 0 50 JFAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCC(O)(c2ccccc2Cl)CC1 253428190 PJVOFQWHAPZASL-IBGZPJMESA-N 499.416 2.893 0 50 JFAA CN(Cc1ncc(-c2ccccc2)[nH]1)C(=O)CCNC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 1294558895 SHYHBHUOAZHAMH-LJQANCHMSA-N 455.559 2.941 0 50 JFAA N=c1nc([C@@H]2CCCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)C2)cc[nH]1 1875326124 BCYYHDIPLBYRET-CQSZACIVSA-N 473.505 2.988 0 50 JFAA CN(C)C1(C)CCC(NC(=O)c2ccnc(N3CC[C@H](n4nnnc4C(F)(F)F)C3)c2)CC1 2325825653 YMLOROKOOZHYDC-NGEICVOHSA-N 466.512 2.531 0 50 JFAA COc1ccc(C(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1OC 2760594 UXNDCYOOZQJOMK-UHFFFAOYSA-N 463.328 2.830 0 50 JFAA O=C(Cc1cccs1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11912686 OAVGYUCCVBCSJE-UUOWRZLLSA-N 468.579 2.551 0 50 JFAA COC(=O)[C@H](CCSC)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCC(C)C)c1=O 12036696 YLKDIECNOPUHSI-IBGZPJMESA-N 465.616 2.764 0 50 JFAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)NC(C)(C)CO 12098908 FDNJZOCRHQNFDZ-UHFFFAOYSA-N 482.537 2.672 0 50 JFAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)Nc4c(Cl)cccc4Cl)CN3C2=O)cc1 14538058 JMLZHIREAVBPFZ-KKXDTOCCSA-N 477.348 2.834 0 50 JFAA COc1ccc(C(=O)N2CC(=O)N(CC(C)C)C[C@@H](OCc3ccccc3F)C2)c(OC)n1 14742213 VHVOWERXWQNDFC-GOSISDBHSA-N 459.518 2.764 0 50 JFAA CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)CC1 16399382 BPTZHIZIULUGTG-UHFFFAOYSA-N 488.006 2.631 0 50 JFAA COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc(OC)c1OC 238950463 YCKJNMILXDCOQM-GQIGUUNPSA-N 454.401 2.816 0 50 JFAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(c3ccccc3OC)CC1)C=C2 253399947 DLSRBQDJBLVHJC-UHFFFAOYSA-N 465.550 2.807 0 50 JFAA biogenic COc1ccc([C@H]2[C@@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 253400511 DYHKAMUZHQSJCV-YPIYEQTHSA-N 473.614 2.955 0 50 JFAA biogenic CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)NCCc1c[nH]c2ccccc12 409412986 CQGMSFJCAJPPHT-JVFUWBCBSA-N 475.593 2.842 0 50 JFAA C=CC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1 2325889215 FYVWFVKIWFGYKG-AWEZNQCLSA-N 493.935 2.616 0 50 JFAA COc1ccccc1OCC(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(CCN(C)C)C2=O)CC1 12206046 RZEHHFGHSZEXAD-AREMUKBSSA-N 488.629 2.601 0 50 JFAA COCC[C@H]1CCCCN1C(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 14884326 IKTZWESVUAZSEE-LJQANCHMSA-N 474.627 2.976 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3cccs3)CC2)C1=O 14994518 UYNWKEFYERDLPC-XMMPIXPASA-N 473.570 2.848 0 50 JFAA COc1cc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc(OC)c1 169757861 HOBAZPVKGYXDRB-HXUWFJFHSA-N 457.870 2.873 0 50 JFAA COc1ccc([C@]2(CC(=O)N(C)C[C@H]3CCN(CC(C)C)C3)CC(=O)N(C3CC3)C2=O)cc1 299771564 QYUPJIHYOKRQEZ-BCHFMIIMSA-N 455.599 2.681 0 50 JFAA O=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccco1 409413481 BEILBSAWGXUBLA-JMGLENBKSA-N 466.582 2.902 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1onc3c1CCCC3)C2 426387093 MLZKBZGOLUEVRB-UHFFFAOYSA-N 488.592 2.931 0 50 JFAA COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(S(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1)CC2 748690631 ZBKDGTYBIQXGPD-MRXNPFEDSA-N 499.925 2.583 0 50 JFAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 1875307352 BGQQAHRTQPFKAZ-NRFANRHFSA-N 455.511 2.761 0 50 JFAA COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O)cc1 9836217 BBNGPHVKAYFLTC-UHFFFAOYSA-N 452.488 2.779 0 50 JFAA COC(=O)c1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)cc1 11913009 MKGVVCYPJIZJKY-AJTFRIOCSA-N 492.576 2.707 0 50 JFAA CC(=O)N1CCCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)CC1 12099060 PLQHIJDJSKXOBW-MUUNZHRXSA-N 473.573 2.984 0 50 JFAA CCC(=O)N1CCc2c(sc(S(=O)(=O)NCc3cccc(Cl)c3)c2C(=O)OC)C1 12182218 MMRDUYSDSLQSKX-UHFFFAOYSA-N 456.973 2.961 0 50 JFAA O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 14537553 DKBRPYRWHFVREL-FCHUYYIVSA-N 484.387 2.933 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1n[nH]c3ccccc13)C2 14749887 SWLZDGUMBQVPFH-UHFFFAOYSA-N 483.576 2.940 0 50 JFAA COc1ccccc1CCNC(=O)[C@@H]1CCCN1c1nc(C)c2ccc(S(C)(=O)=O)cc2n1 14975478 SJQMELXLNDMTSK-NRFANRHFSA-N 468.579 2.678 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2ccccc2OC)C1=O 14982385 SMQPOKSZDPBLLD-KOSHJBKYSA-N 471.579 2.939 0 50 JFAA COCCc1ccc(OC[C@H](O)CN(C[C@@H](O)COc2ccc(CCOC)cc2)C(C)C)cc1 22063144 FPFJXNCXQDHWGC-JWQCQUIFSA-N 475.626 2.954 0 50 JFAA in-vitro COc1cccc(CNC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1OC 169757891 DOYNYIZWAKHMNQ-HXUWFJFHSA-N 471.897 2.551 0 50 JFAA Cc1ccc(OC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(-n2nc3ccccc3n2)c1 239284766 BZXUMBCYBWDBBJ-NGKKEPETSA-N 454.486 2.687 0 50 JFAA COc1ccc([C@@H]2[C@@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 253400508 DYHKAMUZHQSJCV-GXJJEBCYSA-N 473.614 2.955 0 50 JFAA biogenic COC(=O)c1ccsc1N1CC[C@@H](NC(=O)CN(CC(F)(F)F)C(=O)OC(C)(C)C)C1=O 1875310378 OCYJMCSVYUZCPE-GFCCVEGCSA-N 479.477 2.556 0 50 JFAA COc1ccc([C@@H](NC(=O)[C@@H](C)n2cc(-c3ccc(C(=O)O)cn3)nn2)c2ccccn2)cc1 1875355338 HHRHQQOEFIAMTQ-IVZQSRNASA-N 458.478 2.909 0 50 JFAA CC(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1 2382215005 HLSJMSNPBRGRGL-MRXNPFEDSA-N 478.583 2.527 0 50 JFAA COc1ccc(Cl)cc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(C)cc1 784330 HXMDKDZWPFRLKE-UHFFFAOYSA-N 479.986 2.576 0 50 JFAA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc(I)c2)CC1 1065274 PWSKGBODBPWTDI-UHFFFAOYSA-N 485.347 2.625 0 50 JFAA CCN1CCC[C@@H](C(=O)N2CCc3c(C(=O)OC)c(OCCCc4ccccc4)cc(=O)n3CC2)C1 11787540 YFINTJPDOYFUOF-JOCHJYFZSA-N 495.620 2.763 0 50 JFAA CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4ccoc4C)nc3C2)C1 12056551 JVXNEOGLPQKWEQ-KBPBESRZSA-N 459.524 2.844 0 50 JFAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)CN2C(=O)c4ccccc4C2=O)CCO3)C1 12213316 JIISJKDBLKCIHZ-HXUWFJFHSA-N 477.561 2.562 0 50 JFAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCC(N4CCSCC4)CC3)CCC(=O)N2)c1 14992430 BILOVUUYHIOUPN-XMMPIXPASA-N 463.619 2.846 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 15073005 OUSNVSHPBWLWBQ-IBGZPJMESA-N 470.595 2.958 0 50 JFAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccccc1 239038429 DEBNVJCUUFJKGP-PVIDVSKSSA-N 556.615 2.566 0 50 JFAA CCOC(=O)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H]1[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 239274678 ANYNUHFXXQLFIY-UBSJFBQZSA-N 498.535 2.964 0 50 JFAA CSCC[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 245226120 IPHORCMKDDWGJP-XTGSFFHDSA-N 453.560 2.976 0 50 JFAA C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 252694610 NHTYZBCBARXSMU-LEAZDLGRSA-N 475.586 2.634 0 50 JFAA biogenic COc1cc(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)[C@H]3C2=NC(=O)N3C)cc(OC)c1OC 253470747 CHWOBDDXTVCWEE-VLIAUNLRSA-N 453.451 2.794 0 50 JFAA Cc1csc(NC(=O)CCNC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1 1776111334 PQLZQHRQWJLAIH-UHFFFAOYSA-N 451.570 2.719 0 50 JFAA Cn1cc(C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)c2ccccc21 1857688878 UGJTXFGDXQHOGA-UHFFFAOYSA-N 468.941 2.603 0 50 JFAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3cnc(C)cn3)cc(c1)-n1ccnc1-2 1857724065 KPPGWEWRFGINGH-UHFFFAOYSA-N 484.516 2.585 0 50 JFAA O=C(c1ccccc1NS(=O)(=O)c1cc(F)ccc1F)N1CC[C@H](N=c2ccc3nccn3[nH]2)C1 1875326838 ONSAYHGIQUVEME-INIZCTEOSA-N 498.515 2.557 0 50 JFAA CN(CCc1ccccc1)CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 1875329468 XIVHFNSHIRZADG-UHFFFAOYSA-N 465.985 2.709 0 50 JFAA Cc1c(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 1180732 GSDRDCBVLQWWIU-UHFFFAOYSA-N 455.931 2.844 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1 6558521 HUTVLWQMPCADJV-UHFFFAOYSA-N 451.589 2.619 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 8915396 QPUPZALDMBUKGX-VOMPUTFMSA-N 468.556 2.785 0 50 JFAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccs1 9472286 GCRVLXQXXWVQAR-XYSGSMRZSA-N 458.536 2.625 0 50 JFAA COc1ccc(CN(Cc2cccnc2)C(=O)CCC(=O)N(C)C)cc1OC[C@@H]1CCOC1 11786543 NGACNOPXSDKIQS-OAQYLSRUSA-N 455.555 2.903 0 50 JFAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccc(CC(C)C)cc2)CC1=O 14531896 OYCHNLVFKZMXEP-QHCPKHFHSA-N 467.566 2.713 0 50 JFAA O=C(NCCCN1CCOCC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14534877 XMQBGNKVPVISKY-BJKOFHAPSA-N 496.627 2.784 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2cc(C)nc(C)n2)C3)cc1 14746474 ILEHQDHACNWAEI-UHFFFAOYSA-N 474.565 2.632 0 50 JFAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(Cc2ccccc2F)CC1 20608526 GMUCBVZMYGLRQO-LJQANCHMSA-N 463.550 2.710 0 50 JFAA C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 248377640 HHXKSXUHGQENAF-JLHDYFKBSA-N 477.608 2.784 0 50 JFAA CO[C@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]14[C@@H]2CC[C@@]1(C)[C@@H]3CC[C@H]1C(=O)COC(C)=O 253595888 KEOOAUOUZQFIKC-CPYBZZRQSA-N 478.582 2.930 0 50 JFAA C[C@]12C=C/C(=N\OCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 257372717 AKYJOMTULZVOCZ-XJRZCRQOSA-N 486.609 2.895 0 50 JFAA C[C@H](NC(=O)CNS(=O)(=O)c1c[nH]c2ncccc12)c1cccc(NC(=O)c2ccccc2)c1 498574267 XVDHQONOGVKZFS-INIZCTEOSA-N 477.546 2.971 0 50 JFAA COC(=O)[C@H](CNC(=O)[C@](C)(O)c1ccc(F)c(Br)c1)Oc1ccc(F)cc1 1295879824 TWVJCLCNQVEXII-QFBILLFUSA-N 458.255 2.672 0 50 JFAA COC(=O)CCc1csc(NC(=O)N[C@H](C)c2ccc(N3CCCS3(=O)=O)cc2)n1 1875309130 SLOYGHYCFPGZKB-CYBMUJFWSA-N 452.558 2.671 0 50 JFAA O=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 2325820258 KGDICIFJDHEIBN-GOEBONIOSA-N 459.395 2.610 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8809442 ILOSQRUJUYDZMD-WVWKGNOCSA-N 480.517 2.863 0 50 JFAA CC(C)CC(=O)C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11911449 DHSGLFOPSWHTPH-VWLOTQADSA-N 482.606 2.987 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1cn3ccccc3n1)C2 11970444 SKVJHYZWPARVOI-UHFFFAOYSA-N 469.501 2.895 0 50 JFAA Cc1cc(C)n(CCC(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)n1 14538298 VAVCRGPMXGTSEF-UHFFFAOYSA-N 481.626 2.810 0 50 JFAA C[C@H](NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1ccc2c(c1)OCCO2 245338962 PRSQIUPHUXLJJF-QKMWGZLOSA-N 473.576 2.629 0 50 JFAA CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCCc1ccc(OC)c(OC)c1 888088625 IVYYJDVFLCSZLP-MWTRTKDXSA-N 468.554 2.946 0 50 JFAA CCOCC(=O)N1CCC(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)CC1 1857705620 OCPAGWNYUXRJEA-XMMPIXPASA-N 499.652 2.887 0 50 JFAA O=C(NC[C@@H]1[C@H]2CCC[C@H]1N(c1nc(O)c3ccccc3n1)C2)[C@@H]1CC(c2cccnc2)=NO1 1875359424 CSMHTCBTHCYNJD-MZTRBVECSA-N 458.522 2.645 0 50 JFAA CC(C)=CCN1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2 2100533623 BGGVULRVUVSNCR-DLCDSXJVSA-N 480.653 2.518 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3)cc2)nc(OC)n1 888641 ZCNCHUWWRUFHTG-UHFFFAOYSA-N 458.496 2.621 0 50 JFAA Cc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1C 1444505 KKMYWTJTBQYACQ-UHFFFAOYSA-N 481.553 2.969 0 50 JFAA CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1 2956838 OXIUIXWEEPXSBJ-UHFFFAOYSA-N 494.573 2.696 0 50 JFAA CN(C[C@H]1CCCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12247905 WHQINWDOOSGZAE-YIXXDRMTSA-N 479.577 2.965 0 50 JFAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)c1cccnc1OC)CC2 14740520 DDGVQKNESKNRPB-UHFFFAOYSA-N 455.540 2.670 0 50 JFAA Cc1cc(Cc2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2)c(=O)[nH]n1 33026778 YLUSPYTVWHUHQG-UHFFFAOYSA-N 458.971 2.833 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100603542 LCBTYESDOSLVJA-ZGJXEWGXSA-N 459.498 2.840 0 50 JFAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 116494133 VTYNBQLFIWLSOX-DWXRJYCRSA-N 489.507 2.975 0 50 JFAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)c1onc3c1CCCC3)CC2 426369412 UYLCFZQLJARVGN-UHFFFAOYSA-N 497.573 2.883 0 50 JFAA O=C(O)CNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 2345386 SVGIBGNGONGKEP-XFFZJAGNSA-N 472.089 2.776 0 50 JFAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1 2694972 VMXZHWWQTNISHD-UHFFFAOYSA-N 484.559 2.706 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1 8990013 FPUUJCXUPCLAGM-JNCYCUAHSA-N 466.490 2.786 0 50 JFAA COc1cccc(CN(C)C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(CCN(C)C)C2=O)c1 12133216 MYYRSFDLWMFFNB-RUZDIDTESA-N 471.985 2.956 0 50 JFAA C[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 12380424 WJWHTECXJVFVSA-MRXNPFEDSA-N 479.986 2.568 0 50 JFAA COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(C(=O)Cc1cccs1)CC2 12450150 HZYPLMHOHBWWKG-UHFFFAOYSA-N 487.603 2.710 0 50 JFAA O=C(Cc1cscn1)N1CCc2c(c(C(=O)N3CCC(O)CC3)nn2CCCc2ccccc2)C1 14542137 UPDPUDVECVLKDC-UHFFFAOYSA-N 493.633 2.697 0 50 JFAA COC(=O)C1CCN(C(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 253388009 KTJVIJSEOYFOPZ-WKILWMFISA-N 456.992 2.836 0 50 JFAA COc1cc2c3c(c1)C(CN1CCN(Cc4ccc5c(c4)OCO5)CC1)=CC(C)(C)N3C(=O)C2=O 1740816564 MPHMYNZWOXSDIV-UHFFFAOYSA-N 475.545 2.947 0 50 JFAA COc1ccccc1NS(=O)(=O)c1cc(NC(=O)NCC[C@@]2(O)CCCOC2)ccc1C 1875325519 ODGTUDULLYOIDZ-QFIPXVFZSA-N 463.556 2.858 0 50 JFAA COc1ccc(Br)c(S(=O)(=O)NC(=O)c2nc(C(F)(F)F)n3ccncc23)c1 1875362586 LEELWNOCUROKDF-UHFFFAOYSA-N 479.234 2.638 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 638035 VEBODPOGTYVLTO-SQWSFHKJSA-N 468.556 2.785 0 50 JFAA COc1ccccc1N1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 881170 LVECUMDPTIOWPL-UHFFFAOYSA-N 451.976 2.772 0 50 JFAA O=C(O)c1ccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1 2933652 MTLKBHPNTJIENN-UHFFFAOYSA-N 451.412 2.716 0 50 JFAA Cn1c(N(CCO)Cc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 9974950 JXCCAHKMWQUHNU-UHFFFAOYSA-N 488.375 2.788 0 50 JFAA COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(OC)c(OC)c1Cl)CC2 12040585 XHCBTIVNNJOQPS-QGZVFWFLSA-N 480.009 2.857 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)(c2ccccc2OC)C1=O 12244521 YHFXJHAPTGYVHB-HHHXNRCGSA-N 496.608 2.769 0 50 JFAA CN1CCCCC[C@@H]1C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14531359 DJWZLOYBWOVAHH-RUZDIDTESA-N 493.652 2.747 0 50 JFAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 22056909 NBSOZVWQAKGBSC-JMTTVTNBSA-N 486.517 2.940 0 50 JFAA in-vitro COc1cccc(CN2CCN([C@H]3CCC(=O)N(CCS(=O)(=O)c4ccccc4)CC3)CC2)c1 23362246 XQANXYSNNZFUHF-QHCPKHFHSA-N 485.650 2.668 0 50 JFAA COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1Cl 67601937 PHCNXVVSZZDMLX-UHFFFAOYSA-N 490.008 2.562 0 50 JFAA C[C@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)[C@@H]1C 252438222 FVQHZCLJEIVTDY-KZMRGGKVSA-N 450.576 2.511 0 50 JFAA COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 257348783 ISPHXQUMAWDLMY-YWMBWRKXSA-N 464.555 2.586 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCCC[C@H]3c3nccs3)CC(=O)N(CCN(C)C)C2=O)c1 299779663 QEJZJCYQDZOPRJ-NBGIEHNGSA-N 484.622 2.854 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)Cc1cccc(F)c1F)CC2 299791053 COGJWCNZGLSCBG-UHFFFAOYSA-N 499.489 2.832 0 50 JFAA CN1CCN(c2cc(CNC(=O)N3CC[C@@H](O)[C@H]3c3ccc(Br)cc3)ccn2)CC1 1477398765 SQUALBAOZLUWMS-TZIWHRDSSA-N 474.403 2.613 0 50 JFAA COc1ccc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)c2ncn(C)n2)cc1 1776111592 UKQYRTCSUOYZLA-HXUWFJFHSA-N 484.578 2.852 0 50 JFAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1 1065718 KPDVHHABWPNUFX-CYBMUJFWSA-N 450.524 2.844 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN([C@H](C)CCn3cccn3)CC2)C1=O 12036148 HOXFYIAUTPSSPE-KBMIEXCESA-N 471.577 2.693 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 12151193 XXXBKMCBNYHZNU-WNCULLNHSA-N 478.593 2.778 0 50 JFAA Cc1nnc(SCC(=O)N2CC(=O)N(CC(C)C)C[C@@H](OCc3cccc(F)c3)C2)s1 14533241 HJFQOCRNECQABI-GOSISDBHSA-N 466.604 2.990 0 50 JFAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)[C@H]1CC(=O)OC13CCCCC3)CC2 14535712 HNAPSDXJAWVUBK-LJQANCHMSA-N 466.538 2.654 0 50 JFAA COc1cccc(CO[C@@H]2CN(C(=O)CSc3nnc(C)s3)CC(=O)N(CC(C)C)C2)c1 14540656 GFZLLFXUYDRFAL-IBGZPJMESA-N 478.640 2.859 0 50 JFAA CN1C(=O)C[C@@](CC(=O)N2CCC(N3CCOCC3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 14879948 DOGPZFHJBSHIGM-MUUNZHRXSA-N 475.589 2.693 0 50 JFAA COc1ccccc1N1CCN([C@H]2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)CC1 14981536 YTZRTLGAARXGJO-NRFANRHFSA-N 471.623 2.672 0 50 JFAA OC[C@H]1O[C@@H](n2cnc3c(N[C@H](Cc4ccc(Cl)cc4)C4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 1875326956 NJTMDPHEOJHLDD-WJXSMWEMSA-N 487.988 2.695 0 50 JFAA COCCc1nnc(-c2cccc(C(=O)NCCNC(=O)c3cccc(Br)c3)c2)o1 1875327913 PMJKZJFEUQJVRX-UHFFFAOYSA-N 473.327 2.848 0 50 JFAA O=C(N1CCc2c(O)noc2C1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 2325849835 BPMIKUORNDWZKX-UHFFFAOYSA-N 467.547 2.688 0 50 JFAA COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n32)c1 3770550 LKSGEOQMCKUBFH-AGGMBTAESA-N 489.553 2.518 0 50 JFAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1N1CCN(C)CC1 6013488 SLDWNTQVUCEPBN-IBGZPJMESA-N 458.628 2.960 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(C(=O)c1cccc(C)n1)CC2 11910538 WSALDNCYCWLYEC-UHFFFAOYSA-N 466.563 2.593 0 50 JFAA CCC[C@]1(C2CCN(C(=O)/C=C/c3ccccn3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12246986 MACHVWYNGKTXRH-UDYSNKEISA-N 467.614 2.908 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cn2cc4ccccc4n2)C3)cc1 14532596 AOLUMWJESUIIAX-UHFFFAOYSA-N 498.587 2.961 0 50 JFAA O=C1CN(C(=O)CCc2ccccn2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1 14540807 FVDFQSABGMBNDH-VWLOTQADSA-N 458.562 2.908 0 50 JFAA Cc1ccc(N2CCN([C@H]3CCc4c(c(C(=O)N5CCSCC5)nn4C)C3)CC2)c(C)c1 14747210 AXIVXDDOABIVHF-FQEVSTJZSA-N 453.656 2.905 0 50 JFAA COc1cccc(N2CCN(C(=O)Cn3cc(NC(=O)CSc4ccccc4)cn3)CC2)c1 14888042 QKNVLWCFULNQDQ-UHFFFAOYSA-N 465.579 2.971 0 50 JFAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCCOC)=C(C)N=2 16805461 YTTNQOGTEINCAD-CKNGIZQFSA-N 484.599 2.885 0 50 JFAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1 18219737 JFSYCKGWTMDASC-AWEZNQCLSA-N 464.551 2.772 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1)c(=O)n2-c1ccccc1 20220703 RQEPVOGTDHKVAD-UHFFFAOYSA-N 470.485 2.850 0 50 JFAA COc1ccc(-c2noc(C(=O)NCCNC(=O)COc3ccc4ccccc4c3)n2)cc1OC 20259282 OYANADQDSWYFQL-UHFFFAOYSA-N 476.489 2.832 0 50 JFAA Cc1cc(C(=O)N2CCCC2)c2c(=O)n(Cc3ccc4nonc4c3)c(=O)n(-c3ccccc3)c2n1 20345147 ZGZQAESVBIZULC-UHFFFAOYSA-N 482.500 2.676 0 50 JFAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(Cc3ccc4c(c3)OCO4)CC1)C2 23353419 VCFWBVQHXJVXAG-NRFANRHFSA-N 479.625 2.840 0 50 JFAA CN(C)CCn1cnc2cc(NC(=O)C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)ccc21 2325873886 XPEXIUSYLBYMJK-UHFFFAOYSA-N 457.538 2.729 0 50 JFAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C 2869462 UMFGBTVGWADHNA-SFHVURJKSA-N 479.624 2.881 0 50 JFAA CCC(CC)CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 11791454 YUSLMEUYUITYPD-GMAHTHKFSA-N 486.592 2.604 0 50 JFAA O=C(C1=CCCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12247111 ISWQOXIFVYGGCT-BWKNWUBXSA-N 452.555 2.747 0 50 JFAA COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 13533946 GPJNQKDULPDLGC-LJQANCHMSA-N 461.440 2.946 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(C)[C@@H](c3ccccc3)C2)(c2ccccc2OC)C1=O 14884665 CNKQTQPWBSWLCF-LXFBAYGMSA-N 493.604 2.634 0 50 JFAA Cc1nonc1CN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCCC[C@H]4C)C3)c2C1=O 14974821 KUKKVISUUCLARB-NVXWUHKLSA-N 451.527 2.792 0 50 JFAA CCC[C@]1(C2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15002900 WJIBWAYFDZPGAL-WNCULLNHSA-N 492.576 2.793 0 50 JFAA CN(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1 59759839 ZMXGQCMEAKEHOH-UHFFFAOYSA-N 458.584 2.839 0 50 JFAA CO[C@@H]1C[C@H](CNC(=O)Cc2csc(Nc3ccc(Cl)cn3)n2)N(c2cncc(C)n2)C1 1875351012 IEUINCNJKGJEOH-IAGOWNOFSA-N 473.990 2.986 0 50 JFAA Cc1nn(C)c(C)c1C(=O)NC1(C(=O)N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CCCC1 2325851379 YIXLYUCHKQDNET-SFHVURJKSA-N 475.952 2.794 0 50 JFAA CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O 2325869947 CJGIVGQVTPDSHN-QFIPXVFZSA-N 472.954 2.535 0 50 JFAA Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O 2064546 VXNXKGJSGMZXLZ-UHFFFAOYSA-N 469.548 2.644 0 50 JFAA CCOc1ccc(CCNC(=O)[C@@H]2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OCC 4437497 FDOHUPCTFAKSOY-GOSISDBHSA-N 485.610 2.832 0 50 JFAA O=C(Cc1cccs1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11912689 OAVGYUCCVBCSJE-HOYKHHGWSA-N 468.579 2.551 0 50 JFAA CCOC(=O)c1ccc(-n2c(-c3ccccc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 12411109 IIXUPMJDOIJURR-UHFFFAOYSA-N 457.490 2.828 0 50 JFAA O=CN1CCCN([C@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)CC1 14994306 DUOOCFTVQVSGRH-IBGZPJMESA-N 454.571 2.861 0 50 JFAA C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 248377641 HHXKSXUHGQENAF-WNZSCWOMSA-N 477.608 2.784 0 50 JFAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3cc[nH]n3)[C@H]21 253394728 AFNNWJWAGPUYJL-QFIPXVFZSA-N 461.478 2.961 0 50 JFAA biogenic COc1cc(-c2noc(CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)cc(OC)c1OC 253413697 VLZGPXZSQYLIJL-WBVHZDCISA-N 480.521 2.503 0 50 JFAA biogenic CCOC(=O)C1CCN(C(=O)C[C@@]2(c3ccc(OC)cc3)CC(=O)N(C3CCCC3)C2=O)CC1 299769324 WQBMZDVLJNQADC-SANMLTNESA-N 470.566 2.826 0 50 JFAA CC(=O)c1c(C)nn(CCC(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)c1C 1875240162 KFJLCQCUHXQGCF-QHCPKHFHSA-N 495.624 2.511 0 50 JFAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 622115 RCMRONRQUQFKQC-UHFFFAOYSA-N 479.624 2.883 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1 882477 BLJOSGMFVQDHOY-UHFFFAOYSA-N 465.959 2.836 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C(=O)c1csc(C(C)C)n1)CC2 12078404 OFXMJYIORDLHPP-UHFFFAOYSA-N 470.551 2.658 0 50 JFAA CC(=O)c1ccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2)cc1 12380099 OREJJEMVMWWNMW-UHFFFAOYSA-N 496.618 2.999 0 50 JFAA COC(=O)c1c(S(=O)(=O)NC2CC2)sc2c1CCN(C(=O)c1cc3ccccc3[nH]1)C2 12450262 JCOZAGXMQHEFIN-UHFFFAOYSA-N 459.549 2.655 0 50 JFAA Cc1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 13154446 AIKZYLJOBQEYIY-CALCHBBNSA-N 484.578 2.535 0 50 JFAA C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(CN4CCCCC4)s3)CCN2C1=O 14532319 YZAOANZWYBSOLN-ZPZUNKDASA-N 496.677 2.851 0 50 JFAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c(F)cccc1F)CC2 14536077 WVLFAIGWMIJDAK-KRWDZBQOSA-N 461.557 2.580 0 50 JFAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN([C@@H](C)CCn3cccn3)C2)c1 14754290 FUFGMXUZOUZSMM-OFVILXPXSA-N 463.582 2.995 0 50 JFAA O=C(N[C@@H](CO)c1ccccc1C(F)(F)F)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1456166417 LEFASNRVDINEMJ-MNEFBYGVSA-N 452.429 2.627 0 50 JFAA CCOC(=O)C[C@H](NC(=O)[C@@H](C)n1cc(Cn2cc(Cl)cn2)nn1)c1cccc(OC)c1 2325843902 SQOIMZOZROYHBX-KUHUBIRLSA-N 460.922 2.557 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4Cc5ccccc5[C@@H](C(F)(F)F)C4)ccc3C2=O)C(=O)N1 2325895822 KSVKCVQQLJRMEQ-OALUTQOASA-N 471.435 2.750 0 50 JFAA Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2Cc2ccc(Br)cc2)n(C)c1=O 1071126 PFNCDQPHMFVANQ-UHFFFAOYSA-N 480.366 2.807 0 50 JFAA biogenic CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)Cc2ccc3c(c2)OCO3)c(C)o1 11790041 JSAFNHSBGOLLSI-UHFFFAOYSA-N 457.508 2.999 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)[C@@H]1COc3ccccc3O1)C2 11913393 YJFZIWROJVSDHA-FQEVSTJZSA-N 450.520 2.501 0 50 JFAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)c2ccc[n+]([O-])c2)CC3)c1 12023999 ZTQNXBAZAUEKAX-JOCHJYFZSA-N 476.581 2.744 0 50 JFAA O=C(/C=C/c1ccccc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 15006304 QTNIEESGAXGHPE-FFSUHUASSA-N 474.561 2.960 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1 15919178 BNWICQIQHOIRBP-FQEVSTJZSA-N 457.596 2.835 0 50 JFAA COCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(C)n1Cc1cccc2ccccc12 23337773 PUJIUUCMVXOIKV-UHFFFAOYSA-N 463.578 2.957 0 50 JFAA CC(C)(CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)Oc1ccccc1 253430544 WRGGVMXYLZINRB-SFHVURJKSA-N 452.960 2.703 0 50 JFAA CCOCC(=O)N1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952856749 QHDROPYNCZAQPA-BDYUSTAISA-N 487.560 2.855 0 50 JFAA O=C1N[C@H]2CN(Cc3ccc(OC(F)F)cc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2 952857869 ZLGRTARRUBQTIJ-GOTSBHOMSA-N 499.518 2.862 0 50 JFAA CS(=O)(=O)N1C[C@H](C(=O)N2CCC([C@@H]3C(=O)Nc4cc(Cl)ccc43)CC2)Oc2ccccc21 1875253653 XKDURWJUPDNWEW-RTWAWAEBSA-N 489.981 2.842 0 50 JFAA COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1 1875325013 GCCKBVDRUQTROK-RUZDIDTESA-N 487.604 2.986 0 50 JFAA O=C(Nc1ccsc1C(=O)N[C@H]1CCCN(c2ccc(-c3nn[nH]n3)cc2)C1=O)c1ccncc1 2325843194 YMRJJXWHWUVRQO-SFHVURJKSA-N 488.533 2.501 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2F)cc1 780794 WWUQTKUJDYBMOH-UHFFFAOYSA-N 491.566 2.611 0 50 JFAA O=C(O)c1ccc(CN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1 2502359 BVSXJNNHPYPYSJ-UHFFFAOYSA-N 465.439 2.712 0 50 JFAA Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 10003289 GESXMOKWTOMQTQ-UHFFFAOYSA-N 451.339 2.674 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)cc3C)CC2)cc1 13960360 BZHQDTQDLSSKCR-UHFFFAOYSA-N 483.537 2.940 0 50 JFAA CCOc1ccccc1N1CCN(CC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)CC1 20190181 AMIRDHFBICMNQX-UHFFFAOYSA-N 488.610 2.880 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccs1 22108013 DFCRYUGDIZNKRZ-XYSGSMRZSA-N 470.572 2.877 0 50 JFAA COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257348781 ISPHXQUMAWDLMY-WUGJJSRYSA-N 464.555 2.586 0 50 JFAA O=C(C1CCN(C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1)N1CCCCC1 673060668 PQFLXYZPSPQHRA-UHFFFAOYSA-N 493.534 2.611 0 50 JFAA CCN1CC(=O)N[C@H]2CN(C(C)=O)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952863974 JYGFSNFRXVHKBX-ZEQRLZLVSA-N 465.550 2.506 0 50 JFAA COC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 1775975726 KPTABTARAGRQMZ-OALUTQOASA-N 467.994 2.695 0 50 JFAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCCCc3cccnc3)CC2)cc1 11790276 HYTFJQGHBMMEED-VWLOTQADSA-N 464.610 2.979 0 50 JFAA CCC1(CC)C[C@@H]1C(=O)N1CCc2c(C(=O)NCc3ccc4c(c3)OCO4)c(OC)cc(=O)n2CC1 12037222 VGNMDGONKAFLJK-GOSISDBHSA-N 495.576 2.727 0 50 JFAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NC2CCN(c3ccccc3)CC2)cc1 12202293 YDYUUFWQXURHPU-XMMPIXPASA-N 450.583 2.561 0 50 JFAA O=C(Cc1ccsc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 15070012 JBOWNOVGWPZOAM-CYFREDJKSA-N 468.579 2.551 0 50 JFAA COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO 52509466 KVLFRAWTRWDEDF-IRXDYDNUSA-N 465.554 2.643 0 50 JFAA investigational CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C 71257146 OHIYLCSRPCKLGF-UHFFFAOYSA-N 494.622 2.550 0 50 JFAA CSCC[C@H](C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1c(O)nc2ccccc2c1=O 888089436 CMRMLNYVHKELRM-GOSISDBHSA-N 458.515 2.876 0 50 JFAA CCn1cc(C(=O)Nc2cccc(O)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12324934 NMWBWJDZZDHRDN-UHFFFAOYSA-N 452.486 2.787 0 50 JFAA CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 14533509 WSRZTOJXCDVKBC-UHFFFAOYSA-N 454.619 2.780 0 50 JFAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1)c1ccc2ccccc2c1 14541624 LPGGZRIWKPWUEU-VABKMULXSA-N 459.571 2.971 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)n(C)n1 14742725 KLWRJUMZQWTQGM-QHCPKHFHSA-N 464.541 2.980 0 50 JFAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(F)c1)CC2 14955689 WWBSCEILUYQOHH-UHFFFAOYSA-N 465.525 2.993 0 50 JFAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)cc3n2)cc1 19774208 RFRWGKAGGVMJHC-UHFFFAOYSA-N 463.460 2.876 0 50 JFAA O=C(N[C@@H](N1CCOCC1)C(Br)(Br)Br)c1ccccc1 22204340 SBFVBDAIBAHHNW-LBPRGKRZSA-N 470.987 2.913 0 50 JFAA CO[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2N2CCc3ccnc(Cl)c3C2)CCO1 2325823503 VKAWYBUHBCJGKR-MRXNPFEDSA-N 492.907 2.705 0 50 JFAA O=C1NCCN(S(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)[C@H]1c1ccccc1 2325851226 SLIKVLNFHFEQFW-ZDUSSCGKSA-N 486.731 2.811 0 50 JFAA COc1ccc(C[C@H](CO)CNC(=O)c2csc3ncnc(O)c23)cc1Br 2325851879 LRXBETVDVUKIKZ-NSHDSACASA-N 452.330 2.749 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 631288 WQUORUNQFSBJOE-LJJBLSSYSA-N 492.553 2.732 0 50 JFAA CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2C)c1C 1124510 XCOIUCALDPEXMM-NRFANRHFSA-N 453.568 2.881 0 50 JFAA C[C@@H]1C[C@@H](C(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)NC(=S)N1 11788679 FNDWMHVEAICFHU-YGOYIFOWSA-N 465.667 2.988 0 50 JFAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)N1 11790880 QFYGYOQCQYFQBY-MUUNZHRXSA-N 490.604 2.977 0 50 JFAA CCOC(=O)C1=C(CN(CCOC)C(=O)c2cccc(F)c2)NC(=O)N[C@@H]1c1cccc(F)c1 12412617 DWBLOPBWRLPGSG-OAQYLSRUSA-N 473.476 2.925 0 50 JFAA CN1C(=O)C[C@@](CC(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)(c2ccccc2F)C1=O 14881222 DKNAZJCWVWERLX-KDYSTLNUSA-N 463.553 2.544 0 50 JFAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2cc(OC)ccc2OC)CC3)c1 14987777 NUJQQEBQMOVPDZ-KRWDZBQOSA-N 465.554 2.853 0 50 JFAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc3c(c1)OCO3)CC2 19740128 LCTOMODBCSQXOH-UHFFFAOYSA-N 491.544 2.829 0 50 JFAA COCCN1CCN([C@@H]2CCc3c(sc4ncn(Cc5ccc(C)cc5)c(=O)c34)C2)CC1 20271185 KJCCUAMHLSMBBX-HXUWFJFHSA-N 452.624 2.936 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@H]1C[C@@H]1c1ccccc1)CC2 209513932 OFUVSYAULWLTTA-RTWAWAEBSA-N 473.529 2.797 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)n2c1 1875319790 RVQMBTGTVOXEMV-UHFFFAOYSA-N 487.607 2.965 0 50 JFAA CCOCC(=O)N1C[C@@H]2c3cccc(c3)OCCN(C(=O)CC3CCCC3)CCCNC(=O)[C@H]2C1 1940195347 NJFMIRKYNBVHAD-RPWUZVMVSA-N 485.625 2.573 0 50 JFAA O=C(NS(=O)(=O)[C@@H]1CS(=O)(=O)c2ccccc21)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819980 WZABPLHHQQTTBV-ZMSDIMECSA-N 470.366 2.527 0 50 JFAA Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1 2686566 GZBBRADXRBFRGV-UHFFFAOYSA-N 484.556 2.778 0 50 JFAA CC(C)Cc1cc(C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)no1 14749190 AJHMXUSSBQBZIP-UHFFFAOYSA-N 477.565 2.789 0 50 JFAA O=C(CCS(=O)(=O)NC(=O)c1ncc(F)c2ccccc12)N[C@@H]1CCO[C@@H](c2ccccc2)C1 1875342524 VNXMCUIEKLJQBN-DYESRHJHSA-N 485.537 2.860 0 50 JFAA CN1CCC(CNC(=O)N[C@H]2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)CC1 1875389203 GKDYZBOWGONPSN-KRWDZBQOSA-N 463.508 2.777 0 50 JFAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc1 2325706066 HAHLIBGLWQNCOC-JOCHJYFZSA-N 474.546 2.929 0 50 JFAA O=C1O[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2c(F)cc(Br)cc21 2325819310 ACEXZUXOPYRKGX-GOSISDBHSA-N 479.277 2.793 0 50 JFAA C[C@H]1Cc2c(C(=O)O)cccc2N1Cc1ccoc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899659 PYXUQIPKMDVBCN-ZDUSSCGKSA-N 455.492 2.829 0 50 JFAA COc1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc(OC)c1OC 3004332 NZNVABRPPADXOO-UHFFFAOYSA-N 456.495 2.975 0 50 JFAA CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(O)c(OC)c1 3624580 NERSPNULDVOOTI-LRDDRELGSA-N 476.551 2.750 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 8951212 VEBODPOGTYVLTO-YWFITGJYSA-N 468.556 2.785 0 50 JFAA O=C1C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)Cc2nc(NC(=O)C3CCC3)sc21 12570570 FBCBRSHFHHZGPD-CQSZACIVSA-N 472.592 2.673 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)CCC(F)(F)F)CC2=O)cs1 14541415 SCHCHYALFLWYSK-QGZVFWFLSA-N 456.490 2.945 0 50 JFAA CN1CCC[C@@H](C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)C1 14991841 NGQHWXKUHNTCNL-HSZRJFAPSA-N 484.648 2.908 0 50 JFAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)C1 239284860 CFLWWCRRGAVBEO-HRQSHJORSA-N 473.595 2.633 0 50 JFAA C[C@@H](CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCC2=O)CC1)c1ccccc1 1692683071 DZNJWZWVCGPMFR-RBUKOAKNSA-N 488.658 2.673 0 50 JFAA Cc1ccc2c(ccn2CCC(=O)NS(=O)(=O)C2CCC(C(=O)N3CCO[C@@H](CF)C3)CC2)c1 1875342462 SIKNIPJXFCMPGY-CKHPTIKVSA-N 493.601 2.542 0 50 JFAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3cccn4ccnc34)no2)CC1 2325849866 CKKIKYGFCFPLBJ-UHFFFAOYSA-N 467.507 2.739 0 50 JFAA Cc1ccccc1CNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 1147809 NWGJRDKJFJWZTH-UHFFFAOYSA-N 458.321 2.682 0 50 JFAA Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C 4197281 PQDQWIXVAKKLOL-MAUKXSAKSA-N 459.616 2.914 0 50 JFAA CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCCc1ccc(Cl)cc1 8598966 NEHFXTUTBJIQGY-GOSISDBHSA-N 479.986 2.837 0 50 JFAA COCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2)C(C)C 11909601 VEKUVNYRVYGHIV-OAQYLSRUSA-N 454.600 2.920 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)[C@H]2CC24CCCC4)CC3)c1 11972852 BCYCMUMTLMEEMK-HXUWFJFHSA-N 479.577 2.761 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2cccc(O)c2)C3)c1 14732889 MIWHOYFHCDFCGK-JOCHJYFZSA-N 476.577 2.801 0 50 JFAA Cn1nc(C(=O)NCc2ccncc2)c2c1CC[C@H](NCC1(c3ccccc3)CCOCC1)C2 14746317 APEAXSROOLSDKX-QFIPXVFZSA-N 459.594 2.940 0 50 JFAA O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@@H](c1ccncc1)N1CCOCC1 15001763 CLDAADIEVUILHZ-VWNXMTODSA-N 456.562 2.644 0 50 JFAA CCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C 55558678 RUTOLRFUTGGUBS-UHFFFAOYSA-N 458.994 2.518 0 50 JFAA CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 59258964 JUSFANSTBFGBAF-IRXDYDNUSA-N 462.554 2.502 0 50 JFAA investigational CCC[C@@]1(C2CCN(C3CCN(C(=O)OCC)CC3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 299784399 NTYGTPLIKSPYBF-RLWLMLJZSA-N 491.677 2.894 0 50 JFAA Cc1cc(C(=O)N2CCSC[C@H]2C2CC2)c(C)n1Cc1cn(-c2ccnc(C(=O)O)c2)nn1 1875357009 XWIOMPTXAONQQW-NRFANRHFSA-N 466.567 2.795 0 50 JFAA C[C@@H](Sc1nc(CC(=O)N[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cs1)C(N)=O 2325852442 GADHRBGWVYJECX-PWSUYJOCSA-N 472.514 2.592 0 50 JFAA COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cc(C)on3)nc2c1 2833107 WCIZHSNWEDENEW-UHFFFAOYSA-N 454.464 2.852 0 50 JFAA COc1ccccc1CCNC(=O)c1sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c2c1C 12034591 TUGXJSKCTIEBQK-OAHLLOKOSA-N 474.608 2.827 0 50 JFAA Cc1nc(C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3CCCc3ccccc3)C2)cs1 14535388 UXHYEHQLLWUVRU-UHFFFAOYSA-N 479.606 2.952 0 50 JFAA O=C(c1nn(Cc2ccccn2)c2c1CN(Cc1cccc3ncccc13)CC2)N1CCOCC1 14541832 IFVRXSUYPFYUFK-UHFFFAOYSA-N 468.561 2.905 0 50 JFAA O=C(CCn1ccc(C(=O)Nc2ccc3c(c2)OCCO3)n1)Nc1ccc2c(c1)OCCO2 20617384 GKOFZQULIAEXSK-UHFFFAOYSA-N 450.451 2.707 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1ccc3c(c1)CCO3)CC2 20781461 GMTQJDGOYGIIQS-UHFFFAOYSA-N 475.545 2.645 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1OC 206233466 NLSOYCPJXZZJNU-LJQANCHMSA-N 497.548 2.507 0 50 JFAA CCN1CC[C@]2(CCN(C(=O)C[C@@]3(c4ccccc4C)CC(=O)N(Cc4ccncc4)C3=O)C2)C1 299761943 CEOAZTLXFCEMBS-NSOVKSMOSA-N 474.605 2.921 0 50 JFAA COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1Cl 1112677 LLCOTFUICQXOBS-UHFFFAOYSA-N 499.980 2.875 0 50 JFAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(O)c(I)c1Cl 1131077 IYOQPVRHUMRRGO-NSHDSACASA-N 468.700 2.625 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(CC(C)C)cc1)CC2 14534448 QMSGANZYSZPQDL-UHFFFAOYSA-N 466.582 2.983 0 50 JFAA O=C(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)[C@@H]1Cc2ccccc2O1 14992584 JKOALWVJORPCAX-VWLOTQADSA-N 473.577 2.688 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C3C4CC5CC(C4)CC3C5)C2)nn1 206146672 AXGYUAKQPKELBZ-OSQCYLMUSA-N 493.608 2.830 0 50 JFAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225415527 GEYAUXNHGCHBAD-AEFFLSMTSA-N 458.543 2.933 0 50 JFAA biogenic CN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 245256556 RHCWPIGBOPBPAR-XUTJKUGGSA-N 457.596 2.546 0 50 JFAA 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)C(C)C)CC1 252693323 CFHPYBICEFNNRW-XLAORIBOSA-N 455.596 2.684 0 50 JFAA biogenic CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 253389851 VHIYIIXDRDRSKP-UECWXEIQSA-N 465.893 2.697 0 50 JFAA COC(=O)c1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)cc1 299802856 XCHDSLFVUJRRNC-HXUWFJFHSA-N 463.534 2.570 0 50 JFAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1ccc(C)o1)CCCNC(=O)[C@@H](C)NC2=O 1704315996 IEPVUALAZNKDMB-HXUWFJFHSA-N 494.596 2.597 0 50 JFAA Cc1noc(C)c1CCC(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1940197014 MGCJZRVBHGSLPZ-NRFANRHFSA-N 454.571 2.643 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 2230652 BZDTXVADWLSWFZ-UHFFFAOYSA-N 499.574 2.877 0 50 JFAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3cccnc3C)CC2=O)cc1 14532583 OUGVUORQZMKMKL-QHCPKHFHSA-N 460.534 2.864 0 50 JFAA Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)C3CCN(C(=O)c4ccc(F)cc4F)CC3)n21 918903823 ACTDEZBRCNEAPZ-UHFFFAOYSA-N 495.486 2.763 0 50 JFAA CCC(CC)C(=O)NCc1cn(-c2ccccc2C(=O)N2CCOC[C@@H]2C2CCOCC2)nn1 1875343420 IHIIAYKVQTXRJR-HSZRJFAPSA-N 469.586 2.587 0 50 JFAA CCCCc1ccc(N2C[C@H](c3nc(-c4cc[nH]n4)nn3CCN3CCOCC3)CC2=O)cc1 1875348610 WRPCRABEJVYFHF-HXUWFJFHSA-N 463.586 2.864 0 50 JFAA CN(CCN(C)C1CCCCC1)C(=O)[C@@H](Cc1cn(Cc2ccoc2C(=O)O)nn1)C1CC1 1875357091 ZQXSTWSLVQCYCK-NRFANRHFSA-N 457.575 2.909 0 50 JFAA O=C(CCNC(=O)C1CCC1)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)CCC(=O)c1cccs1 2325826312 XVFHEODFCAVPTQ-NTKDMRAZSA-N 467.591 2.916 0 50 JFAA O=C1C[C@@H](c2ccccc2)NCCCN(C(=O)CN2CCOc3ccccc3C2)CCCCN1 2356161989 RSRVQQOKGFWMQB-DEOSSOPVSA-N 464.610 2.731 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 1196313 DJJJQGNDPUPQGD-WLJFKGHSSA-N 464.543 2.821 0 50 JFAA CC[C@@]1(C2CCN(Cc3cccnc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11995994 KHUGRVALUZZFCY-CPJSRVTESA-N 450.539 2.834 0 50 JFAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1 12034761 TYPOHTLOBLHHAY-DQEYMECFSA-N 464.610 2.659 0 50 JFAA O=C(CCn1cncn1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14538762 YVJBDQBWAVPLCN-UHFFFAOYSA-N 478.572 2.707 0 50 JFAA COc1cccc(C[C@]2(C3CCN(Cc4cc5ccccc5[nH]c4=O)CC3)NC(=O)N(C)C2=O)c1 14878660 CCDPGDYRDPVFTQ-HHHXNRCGSA-N 474.561 2.912 0 50 JFAA COc1ccc(CN2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)cc1OC 14886988 RAAVDRBAIOFOPG-UHFFFAOYSA-N 498.605 2.661 0 50 JFAA Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 253495995 YNKFVJITZAUHNU-JOCHJYFZSA-N 487.556 2.684 0 50 JFAA O=C1COc2ccc3c(c2)CCN(C(=O)c2ccc(O)cn2)[C@H]3c2cccc(c2)OCCCN1 952863690 DZUYWDWMTWICCQ-VWLOTQADSA-N 459.502 2.853 0 50 JFAA CN1CCC[C@H]1C(=O)N1CCC(=O)NCCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1 952880083 MSZAAZWDRVWOSZ-INIZCTEOSA-N 469.533 2.564 0 50 JFAA O=C(c1ccc(Cn2cnnn2)cc1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857705752 UHXLCLSDWBRVDR-DEOSSOPVSA-N 488.592 2.960 0 50 JFAA O=C(COc1ccc(Cl)cc1)N1C[C@@H](CO)C2(C1)CN(C(=O)[C@@H]1Cc3ccc(Cl)cc31)C2 1875320476 RDAUZSIPYQASQG-HRAATJIYSA-N 475.372 2.991 0 50 JFAA CC(C)Cc1ccc([C@H](C)NC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1875363347 NPAXFHSPPITLNE-UCNVEGJOSA-N 488.606 2.658 0 50 JFAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1 720815 FWOWDNFKAFILHI-QGZVFWFLSA-N 460.943 2.840 0 50 JFAA COC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(=O)cc(N)n2CCc2ccccc2)cc1 8590901 VWFMKJNHTSVPDB-HNNXBMFYSA-N 452.536 2.974 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(C(=O)CCOc1ccccc1)CC2 12212119 SXCVXTLPEWVVKA-SFHVURJKSA-N 479.533 2.795 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(C(=O)CCOc1ccccc1)CC2 12212122 SXCVXTLPEWVVKA-GOSISDBHSA-N 479.533 2.795 0 50 JFAA CC1=NN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@](O)(C(F)(F)F)C1 13960043 HFUDZBYIVGIHKU-MRXNPFEDSA-N 453.870 2.600 0 50 JFAA COc1cc(C)c(CN2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1C 14992339 AGIOBJHKVWPFGI-XXBNENTESA-N 455.603 2.812 0 50 JFAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 3105518 IDGMWMBFHDQKPZ-OAHLLOKOSA-N 486.015 2.918 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(c2ccccc2OC)C1=O 11975281 NAGWETQYSZTQBR-PIKZIKFNSA-N 492.572 2.850 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)CC1CCCCC1)CC2 12281727 VGZOPVWKQURWRC-UHFFFAOYSA-N 495.576 2.871 0 50 JFAA O=C(NCCO)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 13513022 OEFIJWHFUZYEGI-FMIVXFBMSA-N 458.106 2.684 0 50 JFAA COCCNC(=O)[C@@H]1C[C@@H](NCc2c[nH]nc2-c2ccc(OC)cc2)CN1C1Cc2ccccc2C1 19227697 UPYIJDBKRCAGNA-BVAGGSTKSA-N 489.620 2.548 0 50 JFAA CC(=O)OC[C@@H]1O[C@H](Sc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 252430690 FDRTYADXAMZRMR-WKWVNEEDSA-N 474.915 2.515 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2c(C)n[nH]c2C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263584837 BKXKHQVGBTUKBB-INIZCTEOSA-N 471.510 2.858 0 50 JFAA biogenic C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)C1=O 917122045 OHEUPLOFSMJFRJ-BCHFMIIMSA-N 472.549 2.551 0 50 JFAA CCCN1CCCN(C(=O)c2cc(S(=O)(=O)NC(=O)[C@@H]3CCCS3)cc(F)c2Cl)CC1 1875324603 FMOQBBHACHUAGB-KRWDZBQOSA-N 492.038 2.738 0 50 JFAA COC(=O)[C@H](CCC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1)NC(=O)OCc1ccccc1 1875330135 MXHLJEYZYAOWBX-QFIPXVFZSA-N 499.539 2.748 0 50 JFAA Cc1csc([C@H](C)N(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(CCN(C)C)C2=O)n1 11784138 CCFBCXWJIFWJAY-QMHKHESXSA-N 460.575 2.759 0 50 JFAA CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)c1coc3c1C(=O)CCC3)CC2 12049605 ZGWARXYUFBSHQS-QFIPXVFZSA-N 476.537 2.611 0 50 JFAA O=C(Cc1ccc(F)cc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12152115 BWCFWCQQUFFILL-QFQXNSOFSA-N 480.540 2.628 0 50 JFAA CCOC(=O)[C@@H](C(=O)NCCNC(=O)[C@H](C(=O)OCC)C1CCCCC1)C1CCCCC1 13893986 DAWHUGSLWRCBRZ-WOJBJXKFSA-N 452.592 2.738 0 50 JFAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CO)cnc2n1Cc1ccccc1 14539383 LUTUCAXCYMPWLP-BEFAXECRSA-N 452.511 2.781 0 50 JFAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1ccc(C)c(C)c1)CC2 14881293 VEMZTKQZLWVNLQ-UHFFFAOYSA-N 481.593 2.815 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(Cc3ccsc3)C2)nn1 14956385 GQRNTNYMOUXBOZ-AVRDEDQJSA-N 478.578 2.782 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1 20168812 FJCBJYFFWGECRB-NRFANRHFSA-N 467.497 2.529 0 50 JFAA CCOc1ccc(-c2cc(C(=O)N=c3cc(C)[nH]n3[C@@H]3CCS(=O)(=O)C3)no2)cc1OCC 334158364 JDDLMEXJUPKSBC-MRXNPFEDSA-N 474.539 2.678 0 50 JFAA CN1CCN(S(=O)(=O)Cc2cccc(F)c2Br)[C@H](Cc2ccccc2)C1=O 1875354907 SRFALALRGSEKMG-QGZVFWFLSA-N 455.349 2.803 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 1212400 GYSQMILFGCKFSF-AFHVAHMMSA-N 482.533 2.955 0 50 JFAA CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O 11869301 RJPJKRBIPJHUMB-RXFWQSSRSA-N 470.566 2.969 0 50 JFAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCN(C2CCCC2)C(=O)C1 11972544 DPMRBENOVNQSAZ-SANMLTNESA-N 469.557 2.769 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(C(=O)c1[nH]c(C)cc1C)CC2 11980123 BZBFTPQCYJJKJZ-KRWDZBQOSA-N 466.538 2.927 0 50 JFAA C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O 14539203 YWKITTYDEVCMIG-QFWMQHCXSA-N 493.995 2.642 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(C3C4CC5CC(C4)CC3C5)C2)nn1 14957337 YLNUPLWNZMBDOX-IPUGHZNASA-N 469.611 2.883 0 50 JFAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2C[C@@H]2CCCN(c3ncccn3)C2)cc1 14981436 PAQHPFUBBMWNOF-IFMALSPDSA-N 451.571 2.651 0 50 JFAA Cc1ncc2c(c1CNC(=O)[C@H]1CCCO1)CCN(C(=O)c1cn3cc(Cl)ccc3n1)C2 299773632 DPRRLJLLLSOLJN-HXUWFJFHSA-N 453.930 2.685 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 409413421 APDGGZSKDNZHTG-VBPGSEGMSA-N 478.593 2.932 0 50 JFAA COCc1cc(CNC(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@@H]2N3C(=O)C2CCOCC2)[nH]n1 1704315258 YZXJRPYGVAMRQL-UMFSSWHCSA-N 466.582 2.591 0 50 JFAA O=C(NCc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1 1875328556 YIDTWFRUDUQJAU-UHFFFAOYSA-N 465.579 2.510 0 50 JFAA Cc1cc(C(=O)N2CCSC[C@@H]2C2CC2)c(C)n1Cc1cn(-c2ccnc(C(=O)O)c2)nn1 1875357010 XWIOMPTXAONQQW-OAQYLSRUSA-N 466.567 2.795 0 50 JFAA CO[C@@H]1C[C@H]2CN(C/C=C/CN3Cc4cccnc4N4C[C@H](OC)C[C@H]4C3)Cc3cccnc3N2C1 2325757675 KAEMFFISCGCOHZ-MKIDBICFSA-N 490.652 2.552 0 50 JFAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1Br 1139954 WJYYATWXLLNTRS-UHFFFAOYSA-N 470.364 2.703 0 50 JFAA CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 12000440 MAHORMJCTAVJRA-UHFFFAOYSA-N 482.581 2.931 0 50 JFAA COC(=O)C1CCN([C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)CC1 12041398 MBMYKAKMEHBYEL-GOSISDBHSA-N 460.600 2.586 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1C)c(=O)n2-c1ccccc1 12447271 IOJLLXZRNBIKQI-UHFFFAOYSA-N 472.501 2.898 0 50 JFAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)NCc3cn4c(n3)SCC4)c2n1Cc1ccccc1 14986832 PEBNESVDQMPEDV-UHFFFAOYSA-N 496.618 2.997 0 50 JFAA COC(=O)c1ccc(CN2CCc3c(C(=O)N[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1 20598812 KYEXXDVYXSDBEA-QGZVFWFLSA-N 479.533 2.786 0 50 JFAA C[C@@H](C(=O)NCc1cccc(OCCN(C)C2CCOCC2)c1)n1c(=O)oc2ccccc21 110801629 KOOWKFZDNZBBRB-SFHVURJKSA-N 453.539 2.962 0 50 JFAA O=C(CC[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)Nc1n[nH]c(CCc2ccccc2)n1 170625523 YQLDVNOQPRJJBQ-SFHVURJKSA-N 450.474 2.568 0 50 JFAA Cc1ccc(CNC(=O)c2cccc(CNC(=O)c3cccc(CN4C(=O)CNC4=O)c3)c2)cc1 482243267 QFHFRMHFXLSTKH-UHFFFAOYSA-N 470.529 2.907 0 50 JFAA C=CC(=O)N1CCC[C@H](C(=O)N2CCC(S(=O)(=O)c3ccc(Br)cc3)CC2)C1 2325889122 ALBGIPKGKRXYPM-HNNXBMFYSA-N 469.401 2.638 0 50 JFAA CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCCc1ccc(Cl)cc1 8598963 NEHFXTUTBJIQGY-SFHVURJKSA-N 479.986 2.837 0 50 JFAA Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9264431 HMKBGIKSEBGHQV-UHFFFAOYSA-N 468.558 2.576 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCN(c4ccccn4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 12079835 QFHGITOIERIVCJ-MHZLTWQESA-N 476.577 2.768 0 50 JFAA COc1cccc(-n2c(CNC(=O)c3ccc(OC)cc3OC)nnc2SCCN(C)C)c1 12152607 IHKYQENVHAIGNJ-UHFFFAOYSA-N 471.583 2.877 0 50 JFAA COc1cccc(CCC(=O)N2CCC([C@@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c1 14882104 QEMNGRKPPFSQOX-RUZDIDTESA-N 453.514 2.826 0 50 JFAA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3=CCCC3)CC2)C1=O 14957478 IFBHHDLESBBSCE-SANMLTNESA-N 452.599 2.820 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)no1 14996619 NCGVOHNEFGXTEU-HHHXNRCGSA-N 495.624 2.964 0 50 JFAA CN(CCC(=O)NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1)[C@@H]1CCS(=O)(=O)C1 15003166 DJYKTKYLZWLRFZ-QGZVFWFLSA-N 480.034 2.763 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2C(=O)OC)c2c(c1)ncn2Cc1ccc(F)cc1 15072307 VNYCRVDRMHLKSS-NRFANRHFSA-N 482.512 2.976 0 50 JFAA Cc1nc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc(-n2ccnc2)n1 65363212 ROKMYTOIXFBSPD-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA Cc1ccc(OC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(-n2nc3ccccc3n2)c1 239284767 BZXUMBCYBWDBBJ-NIUSZHQZSA-N 454.486 2.687 0 50 JFAA C[C@@](NC(=O)CCNS(=O)(=O)/C=C/c1ccccc1)(C(N)=O)c1cccc(C(F)(F)F)c1 1875380629 UNUVASWMDBLHLU-RPAADVPWSA-N 469.485 2.503 0 50 JFAA C=CC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1 2325889216 FYVWFVKIWFGYKG-CQSZACIVSA-N 493.935 2.616 0 50 JFAA CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C)N(CC)C(=O)N[C@H]1c1ccccc1 2732757 HUJWXPGCLVSURZ-IBGZPJMESA-N 481.582 2.911 0 50 JFAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(C)cc(=O)oc4c3)C2)c(C)n1 2800294 LDOVNBSDWHHZPY-INIZCTEOSA-N 458.540 2.666 0 50 JFAA COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)C[C@H](c1ccccc1)c1ccco1)CC2 14991422 HIALVJIBEVMFFE-RTWAWAEBSA-N 468.550 2.831 0 50 JFAA COc1ccc(CCNC(=O)C(F)(F)C(F)(F)C(=O)NCCc2ccc(OC)cc2)cc1 16247015 IVAMJLKVBDUJPQ-UHFFFAOYSA-N 456.436 2.992 0 50 JFAA COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 227054633 KSEXQRJSHRHGMD-LIYOMKHYSA-N 495.963 2.827 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3cccs3)CC2)C1=O 299767846 WDTWQHJIZJTRNU-XMMPIXPASA-N 472.586 2.834 0 50 JFAA C[C@@H]1Cc2c(C(=O)O)cccc2N1Cc1ccoc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899658 PYXUQIPKMDVBCN-CYBMUJFWSA-N 455.492 2.829 0 50 JFAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC2CCN(c3ccccc3)CC2)cc1 12202286 YDYUUFWQXURHPU-DEOSSOPVSA-N 450.583 2.561 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)NC[C@H]2CCCO2)c1 12282738 USUKLOXCHDETHX-LJQANCHMSA-N 455.555 2.590 0 50 JFAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(C3Cc4ccccc4C3)C2)cc1 14964867 WXBYGTKPSDPKOC-FOVJLYNBSA-N 486.659 2.701 0 50 JFAA CN(CCCN1CCOCC1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 14988321 RGGAFSMDTXSMIM-RUZDIDTESA-N 476.017 2.850 0 50 JFAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)[C@H]1CC(=O)c3ccccc31)C2 15071981 XHSJJMLQAAOKPY-NRFANRHFSA-N 487.585 2.843 0 50 JFAA O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(CN2CCc3ccccc3C2)[nH]c1=O 19839546 ITGYATSVMRBCAG-UHFFFAOYSA-N 464.610 2.698 0 50 JFAA Cc1ccc(OCc2c(C(=O)NCc3ccco3)c(=O)cc(C)n2CCN2CCOCC2)cc1 20907635 IESIBEGJHIDDCH-UHFFFAOYSA-N 465.550 2.899 0 50 JFAA C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCn2c(nnc2-c2cncc(Br)c2)C1 1875316496 VAOIXEHEIHHJIU-ZDUSSCGKSA-N 470.331 2.655 0 50 JFAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(Cl)cc4)[C@H]3SC2)s1 2805406 FHUYBQNSNOZWNF-MLGOLLRUSA-N 482.996 2.644 0 50 JFAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 2856818 JLFNUMZDEWEYHM-UHFFFAOYSA-N 489.333 2.971 0 50 JFAA NC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cccc(Cn4cccn4)c2)C3)nc1 11840713 UQVZFLMXQFJYHD-OAQYLSRUSA-N 453.502 2.826 0 50 JFAA COc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c(OC)c1OC 14883331 BRYYNGIDLYCSHI-IBGZPJMESA-N 472.586 2.698 0 50 JFAA COc1cc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCC(C)C)ccc1OCc1ccccc1 15071864 GTZHVVNADZXYIH-YADHBBJMSA-N 464.570 2.849 0 50 JFAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)c(Cl)c1OC 20774649 AACFJIMIXVYVBD-HNNXBMFYSA-N 477.993 2.611 0 50 JFAA COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1 22753156 VCGQRVLMKIIIOV-OMQIJLIKSA-N 451.567 2.692 0 50 JFAA CN(C1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1)[C@H]1CCOC1 95698508 IINYQWGVMANIJV-INIZCTEOSA-N 452.024 2.866 0 50 JFAA CN1CCN2c3ccc(C(F)(F)F)cc3C[C@@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@H]2C1 248131683 NLFBERLHILQLTK-GCJKJVERSA-N 458.440 2.651 0 50 JFAA CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1 261507254 GVWSHWNMVFZGCN-QBBKPINJSA-N 492.484 2.713 0 50 JFAA CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cccc32)[C@@H](C)CC1(C)C 1460220 BLRHOSLFJBCGSC-VDBVYFBLSA-N 450.491 2.993 0 50 JFAA biogenic O=C(Cc1ccccc1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11912857 UUXKHDBUQJXNPX-FQRUVTKNSA-N 480.540 2.628 0 50 JFAA COc1cccc(C(=O)N2CCc3c(C(=O)N[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c1OC 11995408 WXPDYTKWJYQEMP-MRXNPFEDSA-N 495.532 2.657 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)c1=O 12240819 CQDRHZMSYRUSLS-UHFFFAOYSA-N 457.534 2.989 0 50 JFAA COc1cccc(C[C@@]2(C3CCN(Cc4cc5ccccc5[nH]c4=O)CC3)NC(=O)N(C)C2=O)c1 14878659 CCDPGDYRDPVFTQ-MHZLTWQESA-N 474.561 2.912 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CCN(Cc1nc(-c3ccccc3)cs1)CC2 15005440 BQAHXGGIQKBVBS-LJQANCHMSA-N 494.617 2.636 0 50 JFAA Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCC2=CCCCC2)C1 49693949 KWBUJVRIYSTVPY-QZEGLACASA-N 450.605 2.923 0 50 JFAA COc1ccc([C@H]2Cn3nnc(CN4CCC(NC(=O)NC5CCCC5)CC4)c3CO2)cc1 263617505 OCKZJXNCHUEHHM-HSZRJFAPSA-N 454.575 2.764 0 50 JFAA C[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1cccc(N2CCCC2=O)c1 920960279 QGUUVKBWTKDUKM-GFCCVEGCSA-N 466.357 2.714 0 50 JFAA O=C1CN2C(=O)[C@]3(CCN(C(=O)C4CCOCC4)[C@H]3c3cccc(c3)OCCCN1)c1ccccc12 952868426 OIFXIKZULFHBBO-LBNVMWSVSA-N 489.572 2.570 0 50 JFAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2nnc(-c3cccnc3)o2)CCCN1 1875242269 QFYKAIJGOSXPMB-HXUWFJFHSA-N 462.554 2.524 0 50 JFAA C[C@@H]1CN(C(=O)COCCc2cn(-c3ccccc3C(=O)O)nn2)[C@H](C)CN1Cc1ccccc1 1875355453 KSKHTIFQRUFGKT-WOJBJXKFSA-N 477.565 2.646 0 50 JFAA Cc1nnccc1C(=O)N[C@H](CNC(=O)c1cccn2nncc12)c1ccc2ccccc2c1 1875361060 PCVBUUTUFOVKGD-JOCHJYFZSA-N 451.490 2.882 0 50 JFAA C[C@@H]1c2ccccc2C[C@@H]1C(=O)N1CC(O)(c2cn(Cc3ccc(-n4cccn4)cc3)nn2)C1 2325853124 DSELTEFINVSWSJ-JPYJTQIMSA-N 454.534 2.518 0 50 JFAA CO[C@@]1(C(=O)N[C@H](Cc2cc(Br)cc(Br)c2)C(=O)O)CCCOC1 2325876103 KTZQYLYLTMMNON-CJNGLKHVSA-N 465.138 2.519 0 50 JFAA CC(C)(C)c1cnc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)s1 2325887094 ULFOKTGBMJHRHE-HNNXBMFYSA-N 455.540 2.523 0 50 JFAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1 1127676 WOCDXMRAIAODEQ-UHFFFAOYSA-N 455.540 2.976 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](C(=O)CC(C)C)C2)(c2ccccc2)C1=O 11783854 ZVFANSXLQDAWBY-FNZWTVRRSA-N 456.583 2.964 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(CC2CCC2)C[C@H]2CCCO2)(c2ccccc2F)C1=O 11786514 NSPCUPMINRDDJR-KBMIEXCESA-N 460.546 2.667 0 50 JFAA CC(C)CN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3cnsn3)CC2)C1=O 11787809 JUPBTOVDNSMPCQ-JOCHJYFZSA-N 459.547 2.719 0 50 JFAA Cc1cc(C)n(CCC(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)c3cccs3)C2)n1 12213059 QQZQMCXHEDJCII-UHFFFAOYSA-N 473.624 2.718 0 50 JFAA O=C1N[C@@H](CC(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccncc3)C2)c2ccccc21 14534160 CKXXJJLNXVCTRR-URXFXBBRSA-N 476.577 2.845 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc3cc[nH]c3c2)CC1=O 14741752 IVTKVMKRGPPYCX-QFIPXVFZSA-N 479.533 2.609 0 50 JFAA CC(=O)N1CCC[C@H]1C(=O)N1CCC([C@]2(CC(C)C)NC(=O)N(Cc3cccs3)C2=O)CC1 14881935 GFINJICGSRFOCG-RDPSFJRHSA-N 474.627 2.834 0 50 JFAA CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)CC1 16393723 HCYBAJDMHBYDNR-UHFFFAOYSA-N 488.606 2.996 0 50 JFAA CCOC(=O)COc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)OCC 16448132 OTDDXJUZCSCSGN-MRXNPFEDSA-N 457.346 2.747 0 50 JFAA O=C(c1ccncc1)c1ccc(N2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1 18271306 HKEMFKDTHGLJSP-DEOSSOPVSA-N 454.530 2.762 0 50 JFAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1 20601396 YYQABBYIIILLRG-UHFFFAOYSA-N 493.539 2.704 0 50 JFAA CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@H]32)C1=O 229888477 DXTQZHYOQPSRLT-AVRWGWEMSA-N 465.554 2.563 0 50 JFAA O=C1CN(C(=O)CCCc2ccc(F)cc2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857698281 JRPXPKPXAVSXLJ-UHFFFAOYSA-N 475.948 2.959 0 50 JFAA COc1ccc([C@H]2[C@H](C(=O)NCCc3nccc(=O)n3C)CCC(=O)N2c2ccc(OC)cc2)cc1 1875343947 ZFHVCYZWRPDLGN-GJZUVCINSA-N 490.560 2.641 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)c1[nH]nc3c1CCCC3)C2 11912204 UYNLEWNFSIPTRE-UHFFFAOYSA-N 492.623 2.510 0 50 JFAA O=C([C@@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1 12152099 JYOZKRVYIZVZQU-QHCPKHFHSA-N 490.947 2.913 0 50 JFAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1)N1CCC[C@H](O)C1 12152525 CTKWFXIMMQUPPI-KRWDZBQOSA-N 453.564 2.744 0 50 JFAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N2CCN(Cc3ccc(C)cc3)C(=O)C2)c1 12245892 RFSDVSAOWBFHEC-UHFFFAOYSA-N 489.576 2.642 0 50 JFAA CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cn1 13959977 IWRKXQLLBURSTF-ZXQRYEEGSA-N 499.596 2.850 0 50 JFAA COCCCN1CC(=O)N2[C@@H](c3ccc(C(=O)OC)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042628 OOSCHDGFKKEWPV-QPPBQGQZSA-N 461.518 2.676 0 50 JFAA biogenic CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1N(C)C 239165238 NSYZCCDSJNWWJL-IOUMBKOBSA-N 862.064 2.680 0 50 JFAA investigational COc1ccc([C@H](CC(=O)NC2CCC(O)CC2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586897 ZIYUMZYWIPWGTG-DQPZFDDXSA-N 461.511 2.621 0 50 JFAA biogenic COC(=O)[C@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1ccc(OCC(F)F)cc1 1875340931 ZRWCZUOHWFVJKO-QGZVFWFLSA-N 496.268 2.713 0 50 JFAA COC(=O)c1ccc(-c2ccc(C(=O)N3CCO[C@@H](Cn4cc(C[C@H](O)C5CC5)nn4)C3)cc2)cc1 1875360576 IWTOCAZAGTWTKY-RPBOFIJWSA-N 490.560 2.586 0 50 JFAA O=C1COc2cc(NC(=O)[C@H]3C[C@H]3C(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)c(Cl)cc2N1 2325730489 VFYXRAJPNZPCGH-DTORHVGOSA-N 491.287 2.869 0 50 JFAA CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)N[C@@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O 2325828843 SJFXSQKXHJDIHA-WMLDXEAASA-N 477.414 2.602 0 50 JFAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O 785316 DMGVGGZDTCYDMW-UHFFFAOYSA-N 465.959 2.989 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccccc1OC 1180192 APGXLGKIGRLAOG-JUTHHCEFSA-N 492.553 2.844 0 50 JFAA COc1ccccc1N(C[C@@H](O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1 2709132 CGXGJHBRHUSIRO-FQEVSTJZSA-N 490.603 2.718 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2991862 POQWTXOAOSBUAU-UHFFFAOYSA-N 452.539 2.703 0 50 JFAA O=C(O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 6183722 RPZUXHBGCBYAHX-UHFFFAOYSA-N 459.307 2.965 0 50 JFAA Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(NC(=O)c2ccccc2F)cc1 6553546 IPOOPLGWFMLHLE-UHFFFAOYSA-N 455.515 2.824 0 50 JFAA CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCc1ccc(OC(C)C)cc1 9741707 PWTZXWVOVQWAMO-XMMPIXPASA-N 485.606 2.852 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H](C(=O)c3nccn3C)C2)c2c(c1)nc(C1CCC1)n2C 12149626 IQZMSNCVPPUAKH-KRWDZBQOSA-N 492.580 2.894 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)CC1 12509326 VGOOYPFROQYUAR-UHFFFAOYSA-N 458.559 2.550 0 50 JFAA CCOC(=O)c1ccc(CNC(=O)c2cn(CC3CCCCC3)cc(C(=O)N(C)C)c2=O)o1 14963463 XZJUABPZIIPXGT-UHFFFAOYSA-N 457.527 2.830 0 50 JFAA CC(C)(CNC1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1)N1CCOCC1 20234158 CKTUHBMOVDAACZ-UHFFFAOYSA-N 451.615 2.681 0 50 JFAA COCCN1CCN([C@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)CC1 20995900 HZXLFJQRQRSXLK-FQEVSTJZSA-N 470.614 2.961 0 50 JFAA Cn1c(NC[C@H]2CCCC23CCN(C(=O)C[C@@](C)(O)c2ccccc2)CC3)cc(O)nc1=O 1875360560 IJXFHDZZXGDKBT-NTKDMRAZSA-N 454.571 2.605 0 50 JFAA Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 1910616 YBSJFWOBGCMAKL-UHFFFAOYSA-N 471.521 2.986 0 50 JFAA in-man COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13745995 ZGVUNASBBKGMAX-UHFFFAOYSA-N 454.346 2.996 0 50 JFAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(OC)c(O)c1)CC2 19841233 ASAKUNRPOBQFDP-UHFFFAOYSA-N 493.560 2.814 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(Cc1ccc(C)c(C)c1)CC2 20781153 LKQNEIMPHSIINY-UHFFFAOYSA-N 463.582 2.549 0 50 JFAA COCCn1cc(C(=O)N[C@H](CCSC)c2nnc3ccccn23)c2ccccc2c1=O 223239027 JCYJRDJTOPLWLU-LJQANCHMSA-N 451.552 2.915 0 50 JFAA COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@@H]3C2=O)cc1 230205396 ZCKINYWZIMYPQQ-YWNPBTLJSA-N 482.334 2.889 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)C[C@H]1N=C(O)N(CCc3c[nH]c4ccccc34)C1=O)CC2 252537162 KMMFXYCTPRCKGR-OAQYLSRUSA-N 476.533 2.827 0 50 JFAA COc1ccc(Br)cc1C=c1sc2nc([C@H]3COc4ccccc4O3)nn2c1=O 254513740 NGSQEFHLGPZZKK-MRXNPFEDSA-N 472.320 2.982 0 50 JFAA COC(=O)c1cn([C@H](CCSC)c2nc(-c3ccc(OC)c(OC)c3)no2)cc2c(=O)[nH]nc1-2 263588283 REKJJNSIOFFEPY-OAHLLOKOSA-N 485.522 2.873 0 50 JFAA O=C(COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc2ccccc2c1)NC(=O)NCc1ccccc1 1875256231 AJKJBABSYXBESZ-QHCPKHFHSA-N 473.529 2.943 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 6224885 UXRMMTGOKSLIHH-JUTHHCEFSA-N 493.585 2.989 0 50 JFAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCCN(c2ncccn2)CC1 12329727 RBAZURFBXURWRV-SANMLTNESA-N 489.601 2.864 0 50 JFAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCCN3C)CN(Cc3ccncc3)C2)cn1 14741515 YEAHSTFNVQWRIJ-RBZQAINGSA-N 451.615 2.903 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(Cc1ccc(NC(C)=O)cc1)CC2 14985322 OYHKKCVSMVRFFE-UHFFFAOYSA-N 492.551 2.943 0 50 JFAA COc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)c(C)c1C 55036931 PZPSADLSECWZIQ-YADHBBJMSA-N 452.534 2.612 0 50 JFAA O=C(NCCNC(=O)c1nc(CCn2ccc3ccccc32)no1)c1cc(-c2cccs2)[nH]n1 888088593 HPWQZWZGNLMETN-UHFFFAOYSA-N 475.534 2.878 0 50 JFAA Cc1ccc2c(c1)OCCCn1cc(nn1)CCCC(=O)NC[C@H]1CC3(CCN(CC3)C2=O)CO1 1704316724 BVTXGMUZZHLEPV-OAQYLSRUSA-N 481.597 2.519 0 50 JFAA O=C(Nc1cccc(Cc2nn[nH]n2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 2325871302 HFHDOEITSNDXSO-FQEVSTJZSA-N 476.562 2.983 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 783969 AAEISRDXLODAGX-UHFFFAOYSA-N 461.559 2.584 0 50 JFAA Cc1ccccc1Cn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2c1c(=O)n(C)c(=O)n2C 1080916 VSJXQKWXUZQYBQ-UHFFFAOYSA-N 485.516 2.799 0 50 JFAA CCOC(=O)C1=NN(c2ccccc2)[C@@]2(S1)N(C)C(c1ccc(OC)cc1)=NN2C(C)=O 3612245 PGQPCLLBHZRHBZ-JOCHJYFZSA-N 453.524 2.892 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC 6487943 XSNLQAALBZBMTN-YJADQXIJSA-N 494.569 2.824 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1 8934261 OQCZRDWKZXSHGS-VOSMRYOYSA-N 462.527 2.724 0 50 JFAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)[C@@H]1COc3ccccc3C1)CC2 11972985 RNDJIUYLBWXHPM-IBGZPJMESA-N 494.569 2.911 0 50 JFAA Cc1cc(C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)nc(C)n1 14541328 DORAFCUDMVDZTH-UHFFFAOYSA-N 487.589 2.923 0 50 JFAA COC(=O)[C@@H](NC(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O)c1ccccc1 14954837 BCNROYWUJWFYOQ-NRFANRHFSA-N 451.523 2.890 0 50 JFAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(Br)c1 35535728 ZYUQMJTYBQGWPJ-UHFFFAOYSA-N 496.427 2.965 0 50 JFAA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccnc(S(N)(=O)=O)c2)[C@H](c2cccc(Cl)c2)C1 1875361871 GEIXKFSVEPJPND-KRWDZBQOSA-N 480.974 2.817 0 50 JFAA Cn1cccc1-c1nnc2ccc(C(=O)N3CCCCNC(=O)C[C@@H]4CCCCN4CCC3)cn12 2100532854 FJXJAQUOKMTNMI-NRFANRHFSA-N 477.613 2.722 0 50 JFAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)Nn1ccc(O)nc1=O 2325841560 ZWICPSNXOZLPRN-UHFFFAOYSA-N 456.524 2.740 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OC 1186951 YUAVIYKEZSOJLP-FBHQFGEZSA-N 494.569 2.824 0 50 JFAA CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CC1 4001768 RFZANRLFOWJIIA-UHFFFAOYSA-N 491.566 2.566 0 50 JFAA COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 8601336 HLJWWSRDWIFUER-HXUWFJFHSA-N 476.938 2.889 0 50 JFAA Cc1noc(C)c1S(=O)(=O)N[C@@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C 11871526 BONXKXKZTRXMHT-LBPRGKRZSA-N 455.537 2.770 0 50 JFAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3ccc4c(c3)OCO4)CC2)cc1 12454631 MAGYXTNFVLOFOM-QHCPKHFHSA-N 479.577 2.880 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2cscn2)C3)cc1 14538342 JIHVWDVPBSBKLU-UHFFFAOYSA-N 451.552 2.682 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(Cc1ccccc1C)CC2 23144910 MPQJIGVSGDRXRH-UHFFFAOYSA-N 452.580 2.952 0 50 JFAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38530942 GHFXGSNQFKBKQG-UHFFFAOYSA-N 455.506 2.997 0 50 JFAA COc1ccc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1Cl 67601865 JTRSMIKIABEBAN-UHFFFAOYSA-N 459.982 2.553 0 50 JFAA C[C@H](CCC(=O)NCC(=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]3C[C@@H](O)[C@]12C 253497644 RFDAIACWWDREDC-GNQFAWCXSA-N 465.631 2.565 0 50 JFAA endogenous,in-man CC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@](O)(C(C)=O)[C@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@]12O 257348199 CCRRWNAJAQSPHF-BAINCLAVSA-N 450.572 2.937 0 50 JFAA CO[C@H](C(=O)N1CCO[C@H](Cn2cc(C[C@H](O)Cc3ccccc3)nn2)C1)c1ccc(Cl)cc1 1875334073 XDWULEUUYHJZRP-SGNDLWITSA-N 484.984 2.693 0 50 JFAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc(C)nc3O)no2)CC1 2325850409 XKWNVJSBIIWSFC-UHFFFAOYSA-N 458.496 2.501 0 50 JFAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H]1CCCN(CCN2CCOCC2)C1 2325850432 YQKRDNVFAWGOLY-NRFANRHFSA-N 487.004 2.905 0 50 JFAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1=O 15002965 HSMNXOOCUIKLNU-UHFFFAOYSA-N 453.539 2.929 0 50 JFAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1C 16489197 VPHKQFPCJNGQQT-UHFFFAOYSA-N 456.561 2.881 0 50 JFAA COc1ccc2nc(NC(=O)CNC(=O)N3CCN(c4ccccc4OC)CC3)sc2c1 886024589 KLSUHLPSUCNROK-UHFFFAOYSA-N 455.540 2.784 0 50 JFAA O=C(OCc1nnc(C(=O)NCc2ccc(F)cc2)s1)C1=NN(Cc2ccccc2)C(=O)CC1 919293324 JQHHLVCJEOJDJX-UHFFFAOYSA-N 481.509 2.829 0 50 JFAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)CC1 1326630109 UVKLTIMHDYPKDB-HXUWFJFHSA-N 482.587 2.886 0 50 JFAA Cc1cc(=O)n2nc(N3CCCC[C@@H]3c3nn(C)cc3I)sc2n1 2325824544 GCBSBLLFCUPOBF-LLVKDONJSA-N 456.313 2.529 0 50 JFAA COC(=O)CNC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826578 GDEDIJWVIDQDSH-RUZDIDTESA-N 495.624 2.769 0 50 JFAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1 3017140 CKQFPYGYMWPAAR-GOSISDBHSA-N 456.568 2.894 0 50 JFAA CN1CCCC[C@@H]1C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 12097236 VCKBTWLHZJUHDL-KCWPFWIISA-N 493.583 2.891 0 50 JFAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O 12217214 UWXCNBKAHCXESU-UHFFFAOYSA-N 470.529 2.602 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2 12247925 OFUVSYAULWLTTA-LEWJYISDSA-N 473.529 2.797 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C/C=C/c1ccc(O)c(OC)c1)CC2 14533114 WGRQVPSXNKMQJH-GQCTYLIASA-N 480.565 2.754 0 50 JFAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3ccnn3C)C2)c1 14540088 KFFIGDLUJHFLTF-QHCPKHFHSA-N 462.550 2.541 0 50 JFAA CC(=O)N1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 14989964 GLVZTPJCXSWFPL-UHFFFAOYSA-N 456.550 3.000 0 50 JFAA COC(=O)c1c(S(=O)(=O)NC2CC2)sc2c1CCN(C(=O)CCCc1ccccc1)C2 15005775 WTYGBGCRURGCJN-UHFFFAOYSA-N 462.593 2.883 0 50 JFAA O=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(I)cc1 101129483 YDPVQLBBPRCWRS-SFHVURJKSA-N 477.302 2.872 0 50 JFAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccc(F)cc1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 252695426 ZTCYOHJEFFIATK-LPIPBFEGSA-N 462.452 2.683 0 50 JFAA CCCc1cc(C(=O)N2CCc3c(C(=O)OC)c(OCc4ccsc4)cc(=O)n3CC2)n(C)n1 299783538 ZWRGUVDBMITEHT-UHFFFAOYSA-N 484.578 2.660 0 50 JFAA COCc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1-c1nccc(-c2cc(C)sc2C)n1 299788573 UMRAGMBHKWZQLU-UHFFFAOYSA-N 484.626 2.995 0 50 JFAA O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)C1 2325724070 SHCOJJFQPDXHCU-WOJBJXKFSA-N 462.550 2.741 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1F 758027 RFJBQYWBSXCVMW-XQJRBFNUSA-N 466.490 2.666 0 50 JFAA CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1 1001956 MWSIDKOKQZWTOB-UHFFFAOYSA-N 453.318 2.837 0 50 JFAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)c4cccnc34)C2)cn1 2802675 SQPHBZKBTUYVNK-ZDUSSCGKSA-N 478.372 2.770 0 50 JFAA Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCc4cccc(Br)c4)C3)sc2n1 8933799 FUSZJUMOGWNPGF-AWEZNQCLSA-N 462.373 2.755 0 50 JFAA O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1 9430507 WZRPWFLJHQAPRK-UHFFFAOYSA-N 459.593 2.616 0 50 JFAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)c1[nH]nc3c1CCCC3)CC2 11966153 YEMSGWRUMBWNEW-UHFFFAOYSA-N 496.589 2.618 0 50 JFAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)NCc2cnn(Cc3ccccc3)c2)c1 11970064 MVPGBGIWOLTHQE-UHFFFAOYSA-N 458.522 2.634 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2cc(NC(=O)Cc3ccccc3)cc3nc(COC)n(C)c23)CC1 12149633 IHGAHJYXGIMZJD-UHFFFAOYSA-N 493.564 2.815 0 50 JFAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccccn2)CC1 12185409 GDCVMRFUKSBGON-SANMLTNESA-N 464.541 2.899 0 50 JFAA O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1 12409287 UEWKPNKGHUHVDD-UHFFFAOYSA-N 454.527 2.662 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2cc3ccccc3cn2)CC1=O 14740433 QRVMUVYCKOVQKX-QHCPKHFHSA-N 491.544 2.676 0 50 JFAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2C[C@H]2CCCN(c3ncccn3)C2)cc1 14981441 PAQHPFUBBMWNOF-RBBKRZOGSA-N 451.571 2.651 0 50 JFAA Cc1cc(C)n(CC(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)n1 15064732 JZKYMHATKABVHP-DEOSSOPVSA-N 451.615 2.863 0 50 JFAA COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(F)cc3Cl)CC2)c(OC)c1OC 170623625 KJIKEHBPHZHHOF-UHFFFAOYSA-N 493.963 2.969 0 50 JFAA CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCN1CCCC[C@H]1C 248154869 IBLNARIJEJOYDV-QAPCUYQASA-N 460.438 2.743 0 50 JFAA C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N(C)CCN(C)C(=O)[C@@H](C)N1C(=C)c2ccccc2C1=O 917336586 CQKBUPHPCKREFR-BGYRXZFFSA-N 486.572 2.934 0 50 JFAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 952961948 VBGATRREAHWQHO-UHFFFAOYSA-N 484.534 2.696 0 50 JFAA NC(=O)c1cnc(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cn1 1857700885 AJYLFYGHIYBGFI-HXUWFJFHSA-N 451.571 2.678 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc(C)c1C 2732461 GLQPUSSBFKINCL-OAHLLOKOSA-N 468.601 2.623 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2c1 4003591 WAWXWUBTSKDQNA-UHFFFAOYSA-N 487.578 2.548 0 50 JFAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCCCN3CCCC3=O)CC2)cc1 11791350 QWBSNWSNLIUQIR-UHFFFAOYSA-N 478.593 2.916 0 50 JFAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)CCCc1cccs1)CC2 12281188 DULGWUJZRZIZCE-DYESRHJHSA-N 459.616 2.597 0 50 JFAA COc1ccc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)c(OC)c1 12446350 YMONIEGJWSIDMT-UHFFFAOYSA-N 460.490 2.820 0 50 JFAA COc1cccc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3OC)c2=O)c1 12446452 TWLAMXVCYINLID-UHFFFAOYSA-N 460.490 2.820 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2ccc(C)cc2)sc2c1CCN(C(=O)CSC)C2 12453820 KWIRUQLXTKYQHB-UHFFFAOYSA-N 468.622 2.569 0 50 JFAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(C(=O)c3ccncc3)CC2=O)c1 14752598 CYJSHDNNRNWRBA-JOCHJYFZSA-N 464.522 2.765 0 50 JFAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 14993709 KHEDTTJUAULCFD-LVXARBLLSA-N 494.636 2.733 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCN(C3CCCC3)CC2)(c2ccccc2Cl)C1=O 19744621 WQQAIAAMQTXXEI-VWLOTQADSA-N 476.017 2.850 0 50 JFAA CCCCNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O 20321622 VFMOQMIIWRDILB-UHFFFAOYSA-N 468.598 2.926 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1C)c(=O)n2-c1cccc(OC)c1 20418825 VIUMRDNMZUUGMD-UHFFFAOYSA-N 488.500 2.598 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N1CCCC[C@H]1C)c(=O)n2-c1ccccc1 20569917 ZSGASRCSFYJSRF-MRXNPFEDSA-N 476.533 2.612 0 50 JFAA COc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2[C@H]4[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@@H]32)c1 239309927 HYMMFONVODQVGL-DBBOANBKSA-N 484.508 2.677 0 50 JFAA Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCNC(=O)c2ccc(O)cc2)ccc1F 436641199 LWMMAXKAWOEOQU-UHFFFAOYSA-N 471.510 2.800 0 50 JFAA COC(=O)C[C@@H](c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O)c1coc2ccc(OC)cc2c1=O 888088689 LYXBMTIOAATUBB-QGZVFWFLSA-N 479.489 2.638 0 50 JFAA CN(C)C(=O)Cn1ccc(NC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)n1 1215044583 BNSFQVZXJQTIGK-FCHUYYIVSA-N 464.545 2.900 0 50 JFAA CC(=O)N1C[C@@H](C(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)Oc2ccccc21 1875288398 ZWJMQORBUOSODG-SBUREZEXSA-N 483.532 2.909 0 50 JFAA O=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 2325820260 KGDICIFJDHEIBN-ZBFHGGJFSA-N 459.395 2.610 0 50 JFAA COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 8399435 GRWWKTXPHJNDCR-YCRREMRBSA-N 453.641 2.860 0 50 JFAA CC[C@]1(C2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11913045 ZHZNMCPWBICPHO-HHHXNRCGSA-N 491.592 2.671 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)NCc2cccc(-n3cccn3)c2)(c2ccccc2C)C1=O 12218935 GLKPZBAVNHWFKH-SANMLTNESA-N 460.534 2.530 0 50 JFAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3cncs3)C2)c1 14541288 QGOXXMWLYFKJPS-FQEVSTJZSA-N 452.536 2.617 0 50 JFAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3cncs3)C2)c1 14541289 QGOXXMWLYFKJPS-HXUWFJFHSA-N 452.536 2.617 0 50 JFAA COc1cccc(CCC(=O)N2CCC([C@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c1 14882105 QEMNGRKPPFSQOX-VWLOTQADSA-N 453.514 2.826 0 50 JFAA CN(Cc1cccc(OCCN2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)C[C@H]1CCC(=O)N1 14991460 XYVRBXIAFKNGQA-FPVCCHAOSA-N 494.611 2.773 0 50 JFAA COC(=O)C1=NN[C@]23C(=O)N(Cc4ccccc4)C(=O)[C@]12C1c2ccccc2C3c2ccccc21 16448001 SJRILPVZPHDFSX-DNJVEXKQSA-N 463.493 2.704 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(Cc1cccc(Cl)c1)CC2 19839488 ZKOVGZJDAMGYAX-UHFFFAOYSA-N 469.973 2.585 0 50 JFAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1c(C)nn(C)c1C 20602746 HYRJGJSHRCEGTK-UHFFFAOYSA-N 461.588 2.704 0 50 JFAA COc1ccc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c(C)c1C 20905514 IXOAKYFIVLZVBW-UHFFFAOYSA-N 463.582 2.700 0 50 JFAA C[C@H](NC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1ccc2c(c1)OCCO2 245338963 PRSQIUPHUXLJJF-WSXQUGQNSA-N 473.576 2.629 0 50 JFAA COC(=O)C1=C(C)N=c2sc(=Cc3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 254481863 PUOCVTLCZMUMBR-NRFANRHFSA-N 498.582 2.712 0 50 JFAA O=C(CCn1ccc(O)nc1=O)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703257 OOLSDEVLHVNCFH-QFIPXVFZSA-N 468.598 2.828 0 50 JFAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)CC(C)C 2100532980 QQSFFFIVGMQJAM-LEWJYISDSA-N 473.614 2.611 0 50 JFAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(CC1CCOCC1)CCCNC2=O 2100533850 IDKNNKCLGIWWFD-NRFANRHFSA-N 473.662 2.545 0 50 JFAA CC(=O)Nc1ccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2-c2ccco2)cc1 2325899384 AJPHDGCQWTYFKM-UHFFFAOYSA-N 465.491 2.990 0 50 JFAA Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)c1C 9191204 FHZVAUGYGZEXEW-UYAOXDASSA-N 471.579 2.752 0 50 JFAA CC(C)CC[C@@]1(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)NC(=O)N(CCN(C)C)C1=O 12040423 MLQPYRRXSNZYMU-GJZUVCINSA-N 470.614 2.517 0 50 JFAA Cc1nnc(SCC(=O)N2CC(=O)N(Cc3cccnc3)C[C@@H](OCc3ccccc3)C2)s1 14532722 QQWPDHPHBBINDA-HXUWFJFHSA-N 483.619 2.790 0 50 JFAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(Cc3cnn(C)c3)CC2=O)cc1 14542940 ZBWDWYAIHIFJNK-HSZRJFAPSA-N 452.530 2.998 0 50 JFAA COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCOCC5)C4)c3C2=O)c1 15000613 ADYIOFVRPGOEDD-FQEVSTJZSA-N 477.561 2.609 0 50 JFAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N(CCO)Cc1ccccc1 11783683 NFMISYCMAYLJJH-MHZLTWQESA-N 475.520 2.829 0 50 JFAA O=C(COc1ccc(N2CCN(C3CCCCC3)CC2)nn1)NC[C@H]1OCCc2ccccc21 11783782 APJFUOPAZZECPK-HSZRJFAPSA-N 465.598 2.740 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 16699945 BIGSHFZFFZPIRM-XOYGFPHKSA-N 492.553 2.732 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC 22108137 QVEDJAHMMOYUMC-FJWZAKCXSA-N 494.569 2.824 0 50 JFAA CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 229904302 IHAIVOPSBUVWMQ-KDYSTLNUSA-N 485.544 2.609 0 50 JFAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2 253429463 TUZMFAFVUMXTOZ-IRFCIJBXSA-N 491.009 2.771 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)Cc3cccc(OC)c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 299768332 JTFGFPSOZWZDEE-OFVILXPXSA-N 457.571 2.746 0 50 JFAA CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 503996175 WRZCTNADBXUVGP-OBJCFNGXSA-N 479.526 2.633 0 50 JFAA biogenic O=C1C[C@@H]2CCCCN2CCCN(C(=O)CCCc2nc(-c3ccncc3)no2)CCCCN1 2100534218 YJVKVVLVZMSSGF-NRFANRHFSA-N 468.602 2.828 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@@]4(Cc5ccc(Cl)cc5)CCOC4)ccc3C2=O)C(=O)N1 2325897735 GFPCODBAVKKPJL-NBGIEHNGSA-N 496.951 2.624 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@@H](C4CCCC4)C(F)(F)F)cc3C2=O)C(=O)N1 2325900590 BDIUQSJABUONKR-AEFFLSMTSA-N 467.444 2.795 0 50 JFAA CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12 2712333 KWMBIIQCLUIHDI-HNNXBMFYSA-N 452.463 2.742 0 50 JFAA aggregator,in-vitro CC(=O)N[C@H](C(=O)N1CCC([C@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1)C(C)C 12042706 IGLFGPYNQMIOIW-AHWVRZQESA-N 481.641 2.661 0 50 JFAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 12247863 GUNMLYMVEBAMPG-UHFFFAOYSA-N 476.552 2.942 0 50 JFAA Cc1ccn2cc(C(=O)N3CCc4c(c(C(=O)NCc5nccs5)nn4CC4CC4)C3)nc2c1 14747892 XFPDUTPFFRGDKZ-UHFFFAOYSA-N 475.578 2.834 0 50 JFAA COc1ccc(OC)c(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)c1 14990084 XRYKSFIWXNIMTG-HXUWFJFHSA-N 465.550 2.801 0 50 JFAA O=C(NCCc1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2)C1CCCCC1 15002780 XUHRSTIBMLNTFB-UHFFFAOYSA-N 459.978 2.958 0 50 JFAA Cc1nc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc(-n2ccnc2)n1 67614291 RQBJHCIEUDMOJZ-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA CCS(=O)(=O)Nc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3cc(Br)ccc32)cc1 170620041 KVAMYGCOXBQYFE-SFHVURJKSA-N 453.314 2.623 0 50 JFAA Cc1cn2[nH]c(=N[C@@H]3CCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc5ccccc5c4O)C3)ccc2n1 1875325100 HSBCJYOQYHWQMC-KNQAVFIVSA-N 484.560 2.636 0 50 JFAA N=c1nncc(-c2cccc(C(=O)NCCCc3[nH][nH]c(=N)c3-c3nc4ccccc4s3)c2)[nH]1 1875353427 RZGCPNKSJXXEBZ-UHFFFAOYSA-N 471.550 2.726 0 50 JFAA CCN1CCNC(=O)C2(CC=CCOC[C@@]3(CN(C(=O)OC(C)(C)C)CCO3)C1=O)CCCCC2 1875369662 ALFISMWQTCZIQB-SANMLTNESA-N 493.645 2.884 0 50 JFAA O=C1NCCCN(C(=O)c2ccccc2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 2356139244 FQVIIBHZIKREJE-TWLCBMPQSA-N 472.589 2.765 0 50 JFAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)c2ccc[n+]([O-])c2)CC3)c1 12024004 ZTQNXBAZAUEKAX-QFIPXVFZSA-N 476.581 2.744 0 50 JFAA CCOc1ccc(CN2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccc(OC)cc2)cc1 12035314 OFNQMVOVAVQDKA-RDPSFJRHSA-N 493.564 2.604 0 50 JFAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 25693706 BKJDINWHBOLRSM-RPWUZVMVSA-N 492.528 2.836 0 50 JFAA O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@@H]12 239425972 VODJFQRTEAQHSN-YZHHPADISA-N 499.614 2.950 0 50 JFAA CNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NS(C)(=O)=O 263640050 UYIYPPRCQWZJDA-UHFFFAOYSA-N 491.923 2.812 0 50 JFAA COc1ccc2[nH]cc(CC(=O)OCC(=O)N3CCC(C(=O)N4CCC[C@@H](C)C4)CC3)c2c1 919145971 UCYWAXKGTYFIDC-QGZVFWFLSA-N 455.555 2.759 0 50 JFAA CN(C)CCNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)NC(C)(C)C)cc2O)cc1 1875309357 LCEJVKUJBLKQDX-UHFFFAOYSA-N 455.559 2.534 0 50 JFAA OC[C@H]1O[C@@H](n2cnc3c(N[C@@H](Cc4ccc(Cl)cc4)C4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 1875326957 NJTMDPHEOJHLDD-XCPBYIKRSA-N 487.988 2.695 0 50 JFAA C[C@H](C(=O)N[C@@H]1CCC(C)(C)C[C@@H]1CNc1ncnc2c1ncn2C1CC1)N1CCOCC1 1875335158 UNXNLIFTYCIVQO-ZHALLVOQSA-N 455.607 2.605 0 50 JFAA O=C(N[C@H]1CCCN(C(=O)c2c[nH]nc2-c2cccc(-c3nn[nH]n3)c2)C1)c1ccc(Cl)cc1 1875340950 AJSGTQIQLATRTK-SFHVURJKSA-N 476.928 2.945 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1 625791 GDAJWKBPQVKPGR-AGGMBTAESA-N 473.554 2.535 0 50 JFAA C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 4228274 UPEZCKBFRMILAV-JMZLNJERSA-N 464.643 2.739 0 50 JFAA biogenic,in-vitro COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)[C@H]1Cc3ccccc3O1)CC2 12036896 KMQRMLXJLSHXRL-OAQYLSRUSA-N 480.542 2.664 0 50 JFAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1 12279841 PXXUGHXGXAULOP-UHFFFAOYSA-N 472.545 2.848 0 50 JFAA COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2C)CN1C1Cc2ccccc2C1 23374448 OUCCLNOMTPLKQK-NOZRDPDXSA-N 451.611 2.775 0 50 JFAA C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 1772820412 FLDVFDQHJBXYFP-AWJIRIHWSA-N 464.643 2.850 0 50 JFAA Cc1cnn(C)c1S(=O)(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703831 STLHQZPACHXPAS-OAQYLSRUSA-N 474.627 2.906 0 50 JFAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC[C@H]3COc4ccccc4C3)cn2)CC1 1875327357 WJCATHFKLWARAP-KRWDZBQOSA-N 468.558 2.907 0 50 JFAA O=C(OCCCc1nc2ncccn2n1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 1875335729 DWRWZXSBPPZNGJ-UHFFFAOYSA-N 455.471 2.854 0 50 JFAA Cc1cnc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)s1 2325896282 VOLPXNMERVGMNU-ROUUACIJSA-N 452.536 2.580 0 50 JFAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@@H](C4CCCC4)C(F)(F)F)cc3C2=O)C(=O)N1 2325900593 BDIUQSJABUONKR-WMZOPIPTSA-N 467.444 2.795 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 631291 ILOSQRUJUYDZMD-VLOXRPPESA-N 480.517 2.863 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccccc1OC 1180194 APGXLGKIGRLAOG-VVOOWDFBSA-N 492.553 2.844 0 50 JFAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21 2059897 UNLMKANZVAKHHQ-GOBJLOIFSA-N 493.972 2.798 0 50 JFAA O=C(COc1ccc(F)cc1)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2 9232754 ADTBYWWCHWUZFT-AWEZNQCLSA-N 466.556 2.700 0 50 JFAA CC1=C(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)OCCO1 14532757 JTWHCVVNEXLIGQ-UHFFFAOYSA-N 464.566 2.559 0 50 JFAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)c1cn3ccccc3n1)C2 14543178 ZKCIXNIJNHYQJT-UHFFFAOYSA-N 475.578 2.629 0 50 JFAA CC(C)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](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 238881708 BDHMULYMCDXLER-DSGBXWFHSA-N 499.614 2.804 0 50 JFAA Cc1nc(N2CCC[C@@H]2C(=O)NCC[C@H]2COc3ccccc3O2)nc2cc(S(C)(=O)=O)ccc12 244796073 RSIQAQMBTDXIPE-LAUBAEHRSA-N 496.589 2.657 0 50 JFAA COc1ccc(CCN2C[C@@H](C(=O)N=c3ccn(Cc4cccc5cccnc45)[nH]3)CC2=O)cc1OC 1875253474 XRADOYGMONAQQP-QFIPXVFZSA-N 499.571 2.948 0 50 JFAA Cc1c(NS(=O)(=O)c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C 642763 FSABZWAMVQMLEX-UHFFFAOYSA-N 469.304 2.890 0 50 JFAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1746646 LOFQNJUFPNXSHY-UHFFFAOYSA-N 470.532 2.959 0 50 JFAA O=C(Nc1ncn(Cc2ccccc2)n1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 2792395 YQHOVDGFLPACBQ-UHFFFAOYSA-N 496.376 2.906 0 50 JFAA N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 3811314 KUWBXRGRMQZCSS-HSZRJFAPSA-N 473.577 2.589 0 50 JFAA in-vivo O=C1N[C@@H]2CCCC[C@@H]2N(C(=O)NC2CCCCC2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 9668434 SDGIGRNYIWVPIX-SGNDLWITSA-N 481.641 2.879 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccccc2OC)C1=O 12052140 IQNJAGIYIBTSQJ-SIBVEZHUSA-N 468.525 2.884 0 50 JFAA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)c(=O)n(C)c2n1 12462383 KTUBFPVEONLBGM-UHFFFAOYSA-N 483.956 2.630 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)n(C)n1 14742726 KLWRJUMZQWTQGM-HSZRJFAPSA-N 464.541 2.980 0 50 JFAA COCc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 15071346 IQTGOOQLIHTVCI-UHFFFAOYSA-N 490.608 2.805 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3O2)C1 19739835 GDCWXJLZVKIVDW-IFMALSPDSA-N 468.623 2.919 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3ccccc3Cl)oc1C)c(=O)n2C 20345103 GKEWKPRZYUYUHQ-UHFFFAOYSA-N 454.870 2.855 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(Cc1ccc(F)cc1)CC2 20599279 FHJKNONYOYDLSN-UHFFFAOYSA-N 456.543 2.783 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccc(Cl)cc3)C1=O)CC2 170625172 XFLQWRCLPKRCTJ-SFHVURJKSA-N 457.914 2.753 0 50 JFAA C[C@@]1(c2cccc(CNC(=O)N3CCO[C@@H](c4ccc(Br)cc4)C3)c2)NC(=O)NC1=O 1318310108 CTLFCNIASACWAO-GCJKJVERSA-N 487.354 2.787 0 50 JFAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)c3cnc4cccnn34)C[C@H]2N1 1875241107 NWOURLVOZPUUGO-VQTJNVASSA-N 469.501 2.898 0 50 JFAA Cn1c(-c2c[nH]cc(C(F)(F)F)c2=O)nnc1N(Cc1ccc(-n2cncn2)cc1)C1CC1 1875333399 RSOIRYUPFKWBHC-UHFFFAOYSA-N 456.432 2.939 0 50 JFAA CO[C@]1(C(=O)N[C@H](Cc2cc(Br)cc(Br)c2)C(=O)O)CCCOC1 2325876104 KTZQYLYLTMMNON-CZUORRHYSA-N 465.138 2.519 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1 694026 AFTJTDQYCCAJIH-VVOOWDFBSA-N 492.553 2.844 0 50 JFAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 2849451 ZWHDUOVZABBTAQ-UHFFFAOYSA-N 455.540 2.802 0 50 JFAA COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)N1CCCCC1 8829915 COFVVTOPYVBOMC-UHFFFAOYSA-N 484.435 2.661 0 50 JFAA COCc1ccc(CN2CCc3c(C(=O)N4CCc5ccccc5C4)c(OC)cc(=O)n3CC2)o1 19836323 FKTLDGOKPPCMQJ-UHFFFAOYSA-N 477.561 2.853 0 50 JFAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cnn3cccnc13)CC2 299768689 MCKQLJHMBNSHGF-PKTZIBPZSA-N 491.592 2.762 0 50 JFAA Cc1cc2ncn(C[C@@H](O)CNC(=O)[C@@H]3CCN(c4ccccc4Br)C3=O)c2cc1C 2325861293 LJSNCANCXVFNNY-IRXDYDNUSA-N 485.382 2.946 0 50 JFAA COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2Cl)cc1 1087510 KMEZUNUODFSZJR-UHFFFAOYSA-N 472.860 2.853 0 50 JFAA biogenic COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4c3OCCO4)C2)cc1 1123808 GKIAEWKTXYXHNG-HNNXBMFYSA-N 475.523 2.676 0 50 JFAA O=C(CCC1CCCCC1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 1840045 UESVSWOZUDHNDO-JOCHJYFZSA-N 478.471 2.771 0 50 JFAA CCOC(=O)c1c(NC(=O)COC(=O)[C@H](CCSC)NC(C)=O)sc2c1CCCC2 9805639 VYTLBSQWJHOIFX-AWEZNQCLSA-N 456.586 2.543 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1ccc(F)c(F)c1)CC2 12160020 XONFEUQMEHSVTC-UHFFFAOYSA-N 483.471 2.515 0 50 JFAA Cc1nc(C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3CCc3ccccc3)C2)cs1 14530816 YGQWEWOLFDQTAJ-UHFFFAOYSA-N 465.579 2.562 0 50 JFAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCC(N3C[C@H](C)O[C@H](C)C3)CC1)C2 14746141 SXWKKAXKMQMXFL-RZUBCFFCSA-N 457.663 2.960 0 50 JFAA CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 15919216 FKELHNRPRQMJBJ-UHFFFAOYSA-N 471.623 2.830 0 50 JFAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCC(N2CCOCC2)CC1 23129006 OMFFGTHLQIKIGK-AREMUKBSSA-N 481.618 2.658 0 50 JFAA 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]2c1ccc(F)cc1 238923869 PTVVBLNROMZEGB-GDFRKDOYSA-N 488.562 2.914 0 50 JFAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4Cc5ccccc5C(F)(F)C4)ccc3C2=O)C(=O)N1 2325898182 VZFABYYWHKUWFW-SFHVURJKSA-N 454.433 2.587 0 50 JFAA COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 717213 PUPCYTIHHHCLIN-UHFFFAOYSA-N 451.431 2.857 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccccc1OC 2314257 QYLNDLZPCSIJEJ-FNGUVFISSA-N 452.507 2.946 0 50 JFAA CN(C[C@@H]1CCCCO1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 11790567 WUSPOXYHVKDUGD-SQJMNOBHSA-N 453.514 2.835 0 50 JFAA CCOC(=O)C[C@H]1CCCCN1Cc1nc(N2CCCN(C(C)=O)CC2)c2ccccc2n1 12156579 SIIYHWGQOMMPIW-HXUWFJFHSA-N 453.587 2.996 0 50 JFAA Cc1c(CN2CCC3(CC2)C(=O)N(CCCN(C)C)C(=O)N3CCc2ccccc2)cnn1C 14747792 BSNFGXJPHMFRSP-UHFFFAOYSA-N 466.630 2.522 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)CC1=CCCCC1)CC2 14953401 XWRCUTOFBQMYDK-UHFFFAOYSA-N 493.560 2.791 0 50 JFAA Cc1ccccc1[C@]1(CC(=O)N2CCN(c3ncccn3)CC2)CC(=O)N(Cc2ccccc2)C1=O 14964114 OMZLNMMJOZKLFX-NDEPHWFRSA-N 483.572 2.721 0 50 JFAA CN(CCC(=O)NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1)[C@@H]1CCS(=O)(=O)C1 20601488 QPLUYVJIXHVKRS-QZTJIDSGSA-N 469.028 2.997 0 50 JFAA COc1ccc([C@H](CC(=O)Nc2ccc(C(N)=O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415714 ZSLQETCRIUANEV-KRWDZBQOSA-N 482.489 2.939 0 50 JFAA biogenic O=C1c2cc(F)ccc2OCCCn2cc(nn2)COc2ccc(cc2)CN2CCN1CC2 1704319360 VSBAXLFXYRNWTH-UHFFFAOYSA-N 451.502 2.737 0 50 JFAA Cn1nc(Br)c2c(=O)n(Cc3nc(C4(NC(=O)c5ccccc5)CCCC4)no3)cnc21 1875312281 ZAIUXLSTHPCTRC-UHFFFAOYSA-N 498.341 2.523 0 50 JFAA COc1ccc([C@@H](CC(=O)NCc2cn3c(n2)SCC3)c2c(O)nc3ccccn3c2=O)cc1 2049511973 JKCBXMCZDDYCDR-GOSISDBHSA-N 477.546 2.549 0 50 JFAA COC(=O)CN1C(=S)N(CCc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 8742716 PQKNVSCCEUPMED-SFHVURJKSA-N 459.955 2.882 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)[C@@H](C)c2ccc(OC)cc2)(c2ccccc2OC)C1=O 12181362 OYBNFRQVVLKRKT-HFJWLAOPSA-N 468.550 2.957 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)c1ccc(C)s1)CC2 12325310 AXGGQHZQIVADCG-UHFFFAOYSA-N 495.557 2.584 0 50 JFAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2cc(C(C)C)n[nH]2)C3)c1 14538043 CEDBYXDAQMOICO-UHFFFAOYSA-N 462.554 2.877 0 50 JFAA CC(C)c1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)cc1 14751062 ZTPPYXNMDUQTTI-FKBYEOEOSA-N 450.539 2.616 0 50 JFAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)Cc1ccc3c(c1)OCO3)CC2 14751809 REBTUYVCYBCGIK-UHFFFAOYSA-N 479.562 2.536 0 50 JFAA COc1cccc(CN2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)c1 14887246 LJYCKODOQQCUQW-UHFFFAOYSA-N 468.579 2.653 0 50 JFAA COCCc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(CCOC)cc2)C(C)C)cc1 22063147 FPFJXNCXQDHWGC-DQEYMECFSA-N 475.626 2.954 0 50 JFAA in-vitro CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl 39340215 HTXDYUAMCONEPD-VNHYZAJKSA-N 465.786 2.690 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1 225324733 FWLJVDOIZGCLLD-LJQANCHMSA-N 484.622 2.844 0 50 JFAA O=C(NS(=O)(=O)c1ccn(-c2ccccc2)n1)c1cccn1-c1ccc2c(c1)OCCO2 1875351521 ZIUURJUKEKERKJ-UHFFFAOYSA-N 450.476 2.553 0 50 JFAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 1109376 JAZPGHPEEHNYGZ-KRWDZBQOSA-N 469.519 2.548 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN([C@@H](C)Cc1cccc(OC)c1)CC2 14533022 BFPOAZGMJXVARX-FQEVSTJZSA-N 466.582 2.967 0 50 JFAA O=C(C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1 14981650 WCLQPTLGODSACX-NRFANRHFSA-N 451.592 2.904 0 50 JFAA O=C([C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1)N1Cc2cccnc2N2C[C@H](O)C[C@H]2C1 856608091 FEGWGMPFMDPXHS-YFNKSVMNSA-N 480.568 2.988 0 50 JFAA COC(=O)c1cc(NC(=O)COc2ccc(I)cc2)cc(C(=O)OC)c1 1074898 GUSIJENKUKOQPP-UHFFFAOYSA-N 469.231 2.882 0 50 JFAA CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CCc2ccc(OC)c(OC)c2)C1=S 8817669 ZYGLQSKLKKDJKG-IBGZPJMESA-N 499.589 2.879 0 50 JFAA COc1cccc(-n2cc(CNC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC4CC4)c3=O)cn2)c1 12190622 QDLDIWTWMAPMCN-UHFFFAOYSA-N 497.555 2.913 0 50 JFAA Cc1ccccc1[C@]1(CC(=O)N2CCN(c3ccccc3)C(=O)C2)CC(=O)N(Cc2ccncc2)C1=O 12207058 FMVZODPHMHVJGP-LJAQVGFWSA-N 496.567 2.852 0 50 JFAA CCc1nccn1CCC(=O)N1CC(=O)N(C(C)C)C[C@H](OCc2cc(OC)cc(OC)c2)C1 14541892 VHHUHSDXUIBIFJ-JOCHJYFZSA-N 472.586 2.517 0 50 JFAA COc1ccccc1CN1CCN(C(=O)c2cn(CC(C)C)cc(C(=O)NC(C)C)c2=O)CC1 14883061 NQQNXTSMQPICGH-UHFFFAOYSA-N 468.598 2.609 0 50 JFAA COCc1c(C(=O)NCC2(N3CCOCC3)CCCC2)cnn1-c1nccc(-c2cccs2)n1 20388773 ARUXCOYBWOWNJF-UHFFFAOYSA-N 482.610 2.912 0 50 JFAA COc1cc(OC)c(NC(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc1Cl 65363660 JIIAFHBNPOQEQE-UHFFFAOYSA-N 476.965 2.646 0 50 JFAA CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[C@H]3CCCC[C@H]3C1)c(=O)n2Cc1ccccc1 249702689 ZCWIQUKNBYBGJV-QHAWAJNXSA-N 463.582 2.903 0 50 JFAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2ccc(O)cc2)c2ccc3c(c2)OCO3)c1O 253496499 IEYUJGSNLBQWIC-SFHVURJKSA-N 494.500 2.985 0 50 JFAA Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)c1O 436854580 NIMLALHNDXUNPD-UHFFFAOYSA-N 499.523 2.801 0 50 JFAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@H](C4CCCC4)C(F)(F)F)cc3C2=O)C(=O)N1 2325900591 BDIUQSJABUONKR-FUHWJXTLSA-N 467.444 2.795 0 50 JFAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N(C)C)cc3)C2)cc1 953308 XZYCYLLNLLXDKY-INIZCTEOSA-N 460.556 2.970 0 50 JFAA Cc1cc(C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)n(C)n1 14747522 IQEKNVQPNGXDOS-UHFFFAOYSA-N 475.578 2.558 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cn3ccccc3n1)c(=O)n2-c1ccccc1 20220715 SSKPOSGNWWXSRT-UHFFFAOYSA-N 467.485 2.907 0 50 JFAA CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCC(=O)OC)N(CC(=O)OC)C2=S)cc1 32122931 JCGPBCCLAUQGQR-UYRXBGFRSA-N 484.530 2.785 0 50 JFAA CCS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1 204158872 OEDGERSSZUMLBI-UHFFFAOYSA-N 482.975 2.714 0 50 JFAA COc1cccc(N2CCN(C(=O)CC[C@@H]3CN(CC(C)C)CC[C@@H]3N3CCOCC3)CC2)c1 206112040 JWVVMNAHAKQMKB-BVAGGSTKSA-N 472.674 2.803 0 50 JFAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 230049439 UKUSYJSWBBJTPI-ZDQHKECQSA-N 479.920 2.948 0 50 JFAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@H]12 238899358 FXXPMNMDMFDBKP-OWQURJOFSA-N 476.963 2.648 0 50 JFAA CCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O)cc23)CC1 245255054 FBKKLGNUIYPGHR-LZJOCLMNSA-N 454.527 2.537 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 409415091 SULMLOVGLFJYEB-YDLBFBONSA-N 466.692 2.842 0 50 JFAA biogenic O=C(NCC[C@H](O)C(=O)O)c1cc(F)cc(-c2cn(-c3c(Cl)cccc3Cl)nn2)c1 1875353985 NAKLPYJCDORGIN-INIZCTEOSA-N 453.257 2.946 0 50 JFAA Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)[C@@H]1CCCCN1C(=O)C1CCCC1 1875359638 LJHQZUQOFBIZMH-QUCCMNQESA-N 457.571 2.861 0 50 JFAA COc1ccc(C(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1C[C@@H](c2ccccc2)CC1=O 1421320 VKYSJZIUOWGXOI-KRWDZBQOSA-N 455.492 2.949 0 50 JFAA Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 2882361 UJAMEHZVSYUBDM-HNNXBMFYSA-N 482.362 2.581 0 50 JFAA COc1ccccc1-n1cc(CN2CCC3(CC[C@@H](CNC(=O)[C@H]4CCCO4)O3)CC2)cn1 11964679 SUEZVGYACMELFW-NZQKXSOJSA-N 454.571 2.690 0 50 JFAA O=C(Nc1ccc(I)cc1C(=O)NC[C@@H]1CCCO1)c1cccnc1 1120893 VXGUDYHHAWYVQQ-AWEZNQCLSA-N 451.264 2.847 0 50 JFAA O=C1NC(=O)[C@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)N1 11783232 ZGXJMNHEWDFOGM-SANMLTNESA-N 496.995 2.850 0 50 JFAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3cccnc3)C2)(c2ccccc2Cl)C1=O 12511210 GJWOZAUSHMLFBH-MZNJEOGPSA-N 453.926 2.873 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3cccs3)CC2)(c2ccccc2Cl)C1=O 299781515 ROIMTXSBNWMYPB-XMMPIXPASA-N 490.025 2.779 0 50 JFAA Cc1cc(C(=O)N2CCc3ncn4c3[C@@H]2c2cccc(c2)OCCCNC(=O)C4)c2c(C)noc2n1 1775982278 JAVTVCBACKUXJO-QHCPKHFHSA-N 486.532 2.723 0 50 JFAA Cc1cc(C)n2nc(CNc3nccc(N4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)n3)nc2n1 1875353158 LJJUKFJCBQQVQO-UHFFFAOYSA-N 479.589 2.981 0 50 JFAA O=C(CSCc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1)NCc1cccc(Cn2cccn2)c1 1875355264 FNJYQELQSJLTTJ-QHCPKHFHSA-N 490.589 2.941 0 50 JFAA O=C1CN(C(=O)C2CCC2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccncc3F)C[C@@H]2N1 2100532805 AMFSPQYSTKAQRZ-VWNXMTODSA-N 494.567 2.746 0 50 JFAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 1165714 GEPONJCPDNCFRC-UHFFFAOYSA-N 474.535 2.955 0 50 JFAA Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8663633 FUHQUGNPNRRZGY-UHFFFAOYSA-N 458.989 2.803 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC([C@H](O)Cc3ccccc3)CC2)(c2ccccc2C)C1=O 11881161 POXYTOJGKSDDSP-VAVYLYDRSA-N 492.616 2.870 0 50 JFAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(C(=O)c4cccnc4C)CC3)C2=O)c1OC 12181435 FKDZSRBMGBWIDE-RUZDIDTESA-N 466.538 2.770 0 50 JFAA CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)CF 13977974 ANNPALXBOKTDBF-BBRMVZONSA-N 451.278 2.742 0 50 JFAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12 14732285 HDUAXPDRWHDXDS-RBUKOAKNSA-N 493.507 2.670 0 50 JFAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cc(OC)c3c(c1)OCO3)CC2 14746926 CUGORIFLBVGHCY-UHFFFAOYSA-N 495.576 2.912 0 50 JFAA COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)[C@@H]3CCCO3)c(N3CCOCC3)nc2c1 14968493 FJXLVRKPXDFPTO-DEOSSOPVSA-N 496.608 2.600 0 50 JFAA COc1ccc(-c2cccc3c2O[C@H](CNC(=O)C2(N4CCOCC4)CCCCC2)C3)nn1 19228984 WXVFCIWQHTVCJX-IBGZPJMESA-N 452.555 2.607 0 50 JFAA COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263585517 JPLZQCYIKGNGEV-UONOGXRCSA-N 454.914 2.827 0 50 JFAA biogenic O=C(Cc1c[nH]c2ccccc12)NCCNC(=O)c1nc(CCn2ccc3ccccc32)no1 888090771 TTXAVNBPWGBDAL-UHFFFAOYSA-N 456.506 2.837 0 50 JFAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cc(O)nc2ccccc12 1857714045 PXZFCQIKUFMRPA-RBUKOAKNSA-N 488.544 2.551 0 50 JFAA CC(=O)NC1(CC(=O)N2CCC[C@H]([C@@H]3CCCN(C(=O)c4cn5cc(C)nc5s4)C3)C2)CC1 2325824554 GLPPNPIECKQEJM-RBUKOAKNSA-N 471.627 2.854 0 50 JFAA N[S@@](=O)c1ccc(NC(=S)N[C@@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)cc1 3878107 SODAMLORVFRLNX-MHTXLSKPSA-N 495.841 2.846 0 50 JFAA COc1cccc(C[C@]2(C3CCN(Cc4ccc5c(c4)OCO5)CC3)NC(=O)N(C)C2=O)c1 11982664 XWZVZQKAQBLEAG-RUZDIDTESA-N 451.523 2.799 0 50 JFAA CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C(=O)N(CC(N)=O)C(=O)N4CCc3ccccc3)[C@@H]1C2 14538366 YQNSTSTUJCYXIM-VXKWHMMOSA-N 464.610 2.806 0 50 JFAA CSc1ccccc1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 15303690 YAFADSHIKQLHJI-UHFFFAOYSA-N 477.608 2.518 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 16711735 UMBFZIIHIIOXSR-VOMPUTFMSA-N 482.945 2.848 0 50 JFAA Cc1ccc(OCc2c(C(=O)NCc3ccccn3)c(=O)cc(C)n2CCN2CCOCC2)cc1 20451662 SDZRHQZBXRCKJT-UHFFFAOYSA-N 476.577 2.701 0 50 JFAA COc1ccc(-c2nn3ccn(CC(=O)Nc4ccc(OC)c(Cl)c4)c(=O)c3c2CO)cc1 263615934 GCJIPZTZLCXDIW-UHFFFAOYSA-N 468.897 2.965 0 50 JFAA O=C(Nc1ccc(F)cc1)[C@H]1CCc2ccccc2N1C(=O)c1cn(CC(=O)N2CCCC2)nn1 1875253215 BVSCRBCZSUPMCU-JOCHJYFZSA-N 476.512 2.640 0 50 JFAA CCOC(=O)C[C@@H](NC(=O)[C@@H](C)n1cc(Cn2cc(Cl)cn2)nn1)c1cccc(OC)c1 2325843900 SQOIMZOZROYHBX-AUUYWEPGSA-N 460.922 2.557 0 50 JFAA O=C(N[C@H](C(=O)O)c1cccc(I)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 2325877202 MIGNNPUIGPVBTO-YJBOKZPZSA-N 478.286 2.582 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccccc2OC)C1=O 12052143 IQNJAGIYIBTSQJ-AFMDSPMNSA-N 468.525 2.884 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccccc3)C2)nn1 12191505 KCFYLZCRIBBHFQ-IRLDBZIGSA-N 467.957 2.893 0 50 JFAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)c3ccnn3C)CC2=O)cc1 14532434 ZIMJZDXMWFMVDG-NRFANRHFSA-N 466.513 2.638 0 50 JFAA O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 14533186 PGJHAYYDBBZLDN-VHSSKADRSA-N 463.321 2.531 0 50 JFAA COc1cccc(CN2CCN(C(=O)CC[C@@]3(Cc4ccc(C)cc4)CCC(=O)N3)CC2=O)c1 15004538 LGFIMHDJLCMMIO-HHHXNRCGSA-N 463.578 2.846 0 50 JFAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCN(Cc4ncccc4C)CC3)CCC(=O)N2)c1 19740253 CAWPTBVNPDEFMX-SANMLTNESA-N 468.573 2.854 0 50 JFAA CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 584904831 REVJNSVNICWODC-VJTSUQJLSA-N 486.657 2.924 0 50 JFAA in-vitro O=C(CC12CC3CC(C1)CC(CC(=O)N1CCc4nc[nH]c4C1)(C3)C2)N1CCc2nc[nH]c2C1 929082361 YOEYERHFPVIMAZ-UHFFFAOYSA-N 462.598 2.969 0 50 JFAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2nc(O)c3sccc3n2)CCCN1 1875240427 CREZAUUGJQUTLX-GOSISDBHSA-N 467.595 2.789 0 50 JFAA O=C(NC[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCCO1)[C@H]1Cc2cccc(F)c2O1 1875329209 KNZYSFSSMJFDCJ-ISKFKSNPSA-N 481.568 2.528 0 50 JFAA COc1ccc(C(=O)N2CCC(NC(=O)Nc3cccc(-c4ncn(C)n4)c3)CC2)cc1OC 2325776708 OIIJDTRYSWDTIE-UHFFFAOYSA-N 464.526 2.926 0 50 JFAA C[C@@H](C(=O)N[C@H]1CCCN(c2ccc(F)c(F)c2)C1=O)N1CCN(c2ccc(F)cc2)CC1 2325827802 QRILCJNIEGDWFK-AOMKIAJQSA-N 460.500 2.926 0 50 JFAA CCCC12CN(S(=O)(=O)c3ccccc3)CC(C)(CN(S(=O)(=O)c3ccccc3)C1)C2=O 987116 ULNUYOUBUDHQIT-UHFFFAOYSA-N 476.620 2.757 0 50 JFAA COc1c2c3c(c(OC)c1OC)C1(C[C@@H]3N(S(=O)(=O)c3ccc(C)cc3)CC2)OCCO1 3051911 HNHKMEVFPSNTGD-KRWDZBQOSA-N 461.536 2.912 0 50 JFAA COc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)cc1 9116214 BUOOLQQCLXZUFG-UHFFFAOYSA-N 494.573 2.995 0 50 JFAA O=C1C[C@H](C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3ccccn3)C2)c2ccccc2N1 14536757 VSSCIXSBOLMOGY-UPVQGACJSA-N 484.556 2.964 0 50 JFAA COc1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c(OC)c1 14881530 ABXZARFSFOQWOF-HSZRJFAPSA-N 464.570 2.876 0 50 JFAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H]1CCCO1 15006060 LRXFVIODEVEYDF-HSZRJFAPSA-N 468.550 2.948 0 50 JFAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCC3(N4CCOCC4)CCCC3)c2=O)CC1 15069259 YUQVOPPPTQWGRK-UHFFFAOYSA-N 472.630 2.676 0 50 JFAA O=C(c1ccc(N2CCN([C@H]3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1 96902010 CCAIMBPRSDDPNN-QFIPXVFZSA-N 460.559 2.824 0 50 JFAA O=C(O)CCCCCN1C(=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]2c1cccnc1 239425971 VODJFQRTEAQHSN-MRMRDUCNSA-N 499.614 2.950 0 50 JFAA CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 252445400 NXWMWLQLCPOZOL-JCEJCQQGSA-N 479.599 2.667 0 50 JFAA COc1c(F)cc(CC(=O)Nc2cccc(C(=O)N3CCc4ccccc43)c2)cc1S(N)(=O)=O 498593181 OPQSZVFKFNYNSJ-UHFFFAOYSA-N 483.521 2.866 0 50 JFAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc(-c4ccc(F)c(C(F)(F)F)c4)nn3)C2=O)C(=O)N1 1875355974 IOICWLBOAAPKBH-SFHVURJKSA-N 473.386 2.853 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)OCc1ccccc1)n2CCCc1ccccc1 629310 JPIQWCVHYRZEMW-UHFFFAOYSA-N 464.547 2.892 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2899912 NXHGESSSLYCVPW-FNGUVFISSA-N 478.526 2.505 0 50 JFAA COCCn1cc(C(=O)NCCc2cccc(Cl)c2)c(=O)c(C(=O)N2CCC(C)CC2)c1 11815587 PTLZKTDLPSKIFI-UHFFFAOYSA-N 459.974 2.993 0 50 JFAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 12054109 FVKFSHOOKYUOFC-FYYLOGMGSA-N 456.583 2.990 0 50 JFAA COc1cc2c(C(=O)OCCN(C)C)c(CN3CCOCC3)n(C)c2cc1Br 12427994 VKKMOZGOWJMKNN-UHFFFAOYSA-N 454.365 2.500 0 50 JFAA O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12 14542086 GMSDMJHNGGFEKT-LOSJGSFVSA-N 491.661 2.969 0 50 JFAA CCN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)CC1 20352038 DPSHSCDOACDROY-UHFFFAOYSA-N 451.976 2.708 0 50 JFAA COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cccc(OCCO)c1)CCO2 55281816 STRLQTFYFPKVMC-XMMPIXPASA-N 454.567 2.980 0 50 JFAA Cc1ccccc1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 95544236 BCSQWBDVLIHPCQ-JOCHJYFZSA-N 473.573 2.802 0 50 JFAA NC(=O)COc1cccc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c1 1857697157 YAQNPJHAJFNYNJ-QFIPXVFZSA-N 479.577 2.789 0 50 JFAA CNC(=O)[C@H](CNC(=O)c1cc(N=S(C)(C)=O)ccn1)Cc1ccc(C(F)(F)F)cc1 2325877332 OWPDZKHBMDGHTL-AWEZNQCLSA-N 456.490 2.794 0 50 JFAA Cc1cc(C)n([C@@H](C)C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)n1 14744557 DJKGQTVJFIEWQE-INIZCTEOSA-N 467.599 2.639 0 50 JFAA COc1ccc(CN2CCc3c(C(=O)N(C)Cc4cscn4)c(OC)cc(=O)n3CC2)cc1 19838197 IDYNJOKDSQPFLS-UHFFFAOYSA-N 468.579 2.653 0 50 JFAA CCN1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1 20102958 YMHCODWBLKKOFS-UHFFFAOYSA-N 466.401 2.809 0 50 JFAA C=CC(=O)OC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)COC(=O)C=C)cc2)cc1 25762354 VZTQQYMRXDUHDO-SZPZYZBQSA-N 484.545 2.950 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 33922230 DFCIABYLQODMIR-YJADQXIJSA-N 492.553 2.732 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 263586141 QOOGLEOCYAKGAI-JAXLGGSGSA-N 473.614 2.796 0 50 JFAA biogenic CC[C@H](C)[C@H](NC(=O)CSc1nnc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)o1)C(=O)OC 1875310436 PKXRCAMWMVFDAN-DZKIICNBSA-N 470.592 2.980 0 50 JFAA O=C(NCc1cn(C[C@H]2CCCN2C(=O)c2n[nH]c3c2CCC3)nn1)Nc1ccccc1Cl 1875322567 XAJFNVAQUUYXCV-OAHLLOKOSA-N 468.949 2.770 0 50 JFAA COc1cc(CN2CCc3c(c(C(=O)N4CCOCC4)nn3CCC(C)C)C2)cc2c1OCO2 14744252 PKDJDKSINWZRPN-UHFFFAOYSA-N 470.570 2.697 0 50 JFAA O=C(Cc1ccsc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 15070018 JBOWNOVGWPZOAM-NTKDMRAZSA-N 468.579 2.551 0 50 JFAA Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc(-n2ccnc2)n1 67621052 GZPPKENICLCKGK-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA CCS(=O)(=O)Nc1ccc(C(=O)C[C@]2(O)C(=O)Nc3cc(Br)ccc32)cc1 170620042 KVAMYGCOXBQYFE-GOSISDBHSA-N 453.314 2.623 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCCc1ccc(F)cc1)CC3 299780469 AKFHFDXZPJGPSH-LJQANCHMSA-N 456.587 2.619 0 50 JFAA C[C@H](Cc1cn(C)c2ccc(F)cc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1299308952 HUPMURXRPCZFHK-ZOUOIUENSA-N 455.505 2.708 0 50 JFAA O=C(NCCOc1c(Cl)cc(Br)cc1Cl)C(=O)N1CCN(C2CC2)CC1 2325825665 YRWLJPCSRDJVRL-UHFFFAOYSA-N 465.175 2.558 0 50 JFAA Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1I 678347 ROHLHKVLGHYZJD-UHFFFAOYSA-N 460.235 2.912 0 50 JFAA COc1cccc(C[C@]2(C3CCN(Cc4c(C)nn(C)c4Cl)CC3)NC(=O)N(C)C2=O)c1 11783373 SHODPCHVSJTMPE-HSZRJFAPSA-N 459.978 2.766 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3cccc(OC)c3)CC2)C1=O 14889325 CYYIMUFPBKIUQF-HHHXNRCGSA-N 497.567 2.795 0 50 JFAA COc1cc(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4)n3CC2)cc(OC)c1OC 14994779 JQPYJPKPKMGJIQ-UHFFFAOYSA-N 479.581 2.643 0 50 JFAA CC(C)C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2 15070546 UMYDJGDALXVCBL-HXUWFJFHSA-N 462.554 2.977 0 50 JFAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(Cc2ccc(F)cc2)CC1 20044885 JONSILKEYQVZQM-LJQANCHMSA-N 463.550 2.710 0 50 JFAA COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(NCCCCC(=O)O)cc2)CC3)cc1 146599920 JYXZVSMVCZWUPI-UHFFFAOYSA-N 477.521 2.850 0 50 JFAA COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 245309422 CRYMVZOZQSFNLZ-YIKPNSEUSA-N 482.334 2.889 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(CCc2ccccc2OC)C1 263585741 LYPXMBUEQOSGCI-KMDXXIMOSA-N 471.642 2.826 0 50 JFAA biogenic COc1ccc([C@@H](CC(=O)NCCc2ccccn2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263588416 UALUAUBCYLTBRU-GOSISDBHSA-N 468.506 2.956 0 50 JFAA Cn1nnc(-c2ccc(OCC(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)cc2)n1 1775942421 KXUWQKNNYZXPFA-QFIPXVFZSA-N 482.544 2.812 0 50 JFAA O=C(NC[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)c1c(Cl)nc2ccccn12 1875329449 WSWHUARIZOGEEX-HXUWFJFHSA-N 481.984 2.610 0 50 JFAA COc1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 1230392 DLZBRVMSPLXWQQ-UHFFFAOYSA-N 455.330 2.731 0 50 JFAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1Cl 2826505 WOXGSQNLMJMGHN-UHFFFAOYSA-N 455.945 2.690 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN([C@H](C)Cc2ccc(O)c(OC)c2)CC3)CC1 11997561 KMSQDEMPCWLJJH-UYAOXDASSA-N 459.587 2.735 0 50 JFAA CC[C@]1(C2CCN(Cc3cccc(OCCO)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12034978 CDGLKPAGHFHAAB-RUZDIDTESA-N 486.638 2.978 0 50 JFAA CC[C@@]1(C2CCN(C(=O)c3c(C)noc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12208060 QOONYRMLSRTDMV-DEOSSOPVSA-N 468.510 2.773 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(CC3=CC[C@H]4C[C@@H]3C4(C)C)C2)nn1 14883201 ZBQMBRDOEOOXOH-QDNNMPSSSA-N 493.608 2.998 0 50 JFAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N3CCC[C@H]3C(=O)OC)c21 14984944 YJHQSOALIJCKEC-FQEVSTJZSA-N 470.551 2.943 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1CCc1ccccc1 227051699 YTUIYBXIVNHRGJ-VKDGWMQASA-N 480.362 2.918 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCN(Cc4cccnc4)CC3)CCSCC2)o1 1776111408 UUDKFNBEGLBXNZ-UHFFFAOYSA-N 457.596 2.985 0 50 JFAA O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCO[C@H](c2ccccc2Cl)C1 1875255399 VDHXHVMAUOQQOH-FQEVSTJZSA-N 479.986 2.644 0 50 JFAA COC(=O)COc1ccc(CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cc1 2100532951 OKIGEFSOEKDJES-QHCPKHFHSA-N 481.593 2.631 0 50 JFAA Cc1ccc(NS(=O)(=O)CCNC(=O)N=c2ccn(-c3cc(F)c(F)cc3F)[nH]2)cc1F 2325851596 DHIODPBJMYLUQH-UHFFFAOYSA-N 471.436 2.722 0 50 JFAA CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1ccc(I)cc1 2812959 RKNWHOVCEHZYDP-UHFFFAOYSA-N 450.342 2.896 0 50 JFAA Cc1nc(N2CCC[C@@H](C(=O)N(C)C[C@@H](O)c3ccccc3)C2)nc2cc(S(C)(=O)=O)ccc12 12040880 ZYTRVNMPDGARHT-AUSIDOKSSA-N 482.606 2.750 0 50 JFAA COc1cccc([C@]2(CC(=O)N3CCC([C@H](O)c4ccccc4)CC3)CC(=O)N(C)C2=O)c1 14990995 CDKGCXBAXMEARR-AOYPEHQESA-N 450.535 2.684 0 50 JFAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CNCCCN1CCOCC1 15006681 NEFSBFICYATFOO-UHFFFAOYSA-N 485.610 2.993 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(OC)cc1OC)CC2 23128439 DRTWEROLEMFMDF-UHFFFAOYSA-N 479.533 2.684 0 50 JFAA NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)/C=C/c2ccccc2)cc1 253369356 BLYVDZVRZNNRNI-APWGBVIQSA-N 481.618 2.866 0 50 JFAA Cc1cccc(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(CCN(C)C)C3=O)CC2)c1C 299765330 FUGLYWWZUBHIQI-NDEPHWFRSA-N 494.611 2.740 0 50 JFAA C[C@@]1(CNC(=O)[C@@H]2COc3ccccc32)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329460 WYKWSROSCFAEEG-YIXXDRMTSA-N 463.578 2.561 0 50 JFAA CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1 9845875 AIEPWMRQUMYBGN-UHFFFAOYSA-N 450.601 2.814 0 50 JFAA COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c(OC)c1 11788333 CDTYFAZDXMYXHJ-GOSISDBHSA-N 465.554 2.610 0 50 JFAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccccc1F)C2 12149080 DUCYLWIWYQVDSC-UHFFFAOYSA-N 454.545 2.903 0 50 JFAA CC(C)CCNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12245293 XKQKQNCPXWHTEU-FQEVSTJZSA-N 457.546 2.915 0 50 JFAA 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JFAA COC(=O)c1c(S(=O)(=O)NCC(C)C)sc2c1CCN(Cc1ccc3c(c1)CCO3)C2 15072438 BZZHLLOTNZHZNX-UHFFFAOYSA-N 464.609 2.962 0 50 JFAA COCc1nc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)c2ccccc2)n[nH]1 1776111757 ORKDUXZAVDLIAN-FQEVSTJZSA-N 484.578 2.979 0 50 JFAA CC1CCN(CCc2cn(-c3ccccc3C(=O)N3C[C@H](C(=O)O)[C@@H](C4CCOCC4)C3)nn2)CC1 1875354224 RLMWQCKHFUDAIX-RPWUZVMVSA-N 495.624 2.741 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3)cc2)nc(OC)n1 671524 YDGDUFZDKHMJPB-UHFFFAOYSA-N 458.496 2.621 0 50 JFAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Br)c1 673718 UWYBAJAQBQTYRH-UHFFFAOYSA-N 469.357 2.796 0 50 JFAA CCOC(=O)C1=NN(c2ccccc2)[C@]2(S1)N(C)C(c1ccc(OC)cc1)=NN2C(C)=O 3612248 PGQPCLLBHZRHBZ-QFIPXVFZSA-N 453.524 2.892 0 50 JFAA O=S(=O)(c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1 9373110 GHCDGAVRTHRGQC-UHFFFAOYSA-N 474.652 2.659 0 50 JFAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCCc1nc(-c2ccncc2)n[nH]1 12196277 YHRYALRRQPFPMA-HSZRJFAPSA-N 452.946 2.851 0 50 JFAA 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COc1ccccc1CN1CCN([C@H]2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)CC1 20907838 BPKJPUCZGODNIG-QHCPKHFHSA-N 485.650 2.668 0 50 JFAA CC(C)NC(=O)c1cn(CCN2CCN([C@H](C)Cc3cccc(C(F)(F)F)c3)CC2)nn1 23362638 QQIHLVBKDXNVMS-QGZVFWFLSA-N 452.525 2.684 0 50 JFAA C[C@@H](CCC(=O)NCC(=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]3C[C@@H](O)[C@]12C 253497647 RFDAIACWWDREDC-XKWVWFNDSA-N 465.631 2.565 0 50 JFAA endogenous,in-man CN1CC(=O)N(c2cccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)c2)C1=O 915672752 PWVFSQQDMRRAMJ-SANMLTNESA-N 485.500 2.644 0 50 JFAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1 1857710711 LMUNHMUTMHOZHT-QGZVFWFLSA-N 487.984 2.878 0 50 JFAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(I)cc2)cc1OCC(N)=O 1133258 JZHSAPWUAWZOPC-UHFFFAOYSA-N 480.711 2.918 0 50 JFAA O=C(CSc1nn2c(SCC(=O)Nc3nccs3)nnc2s1)Nc1nccs1 3117604 UYNLOGLMOYHGFS-UHFFFAOYSA-N 470.612 2.560 0 50 JFAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NC[C@@H](C)Oc3cccnc3)c2n1C 12245958 NMJRGITWZNLVHL-MRXNPFEDSA-N 488.614 2.582 0 50 JFAA COc1cc(CO[C@H]2CN(C(=O)c3c4c(nn3C)CCCC4)CC(=O)N(C(C)C)C2)cc(OC)c1 14542491 ABWNZTRDTYFWCY-NRFANRHFSA-N 484.597 2.594 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)C1=O 14969959 DHYQTHBQFWAMRC-HHHXNRCGSA-N 498.574 2.841 0 50 JFAA CC(=O)Oc1ccccc1-c1nc2s/c(=C/c3ccc(I)cc3)c(=O)n2n1 19800519 WZKNGZWAKRGACN-MHWRWJLKSA-N 489.294 2.896 0 50 JFAA CO[C@@H](C(=O)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1)c1ccccc1 20323137 HDAPRNWFMMLWLF-RUZDIDTESA-N 473.577 2.908 0 50 JFAA O=C([C@@H]1COc2ccccc2C1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 20599219 OONYCOAMTCWPPV-DEOSSOPVSA-N 485.588 2.771 0 50 JFAA CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C 211009763 CJIPEACKIJJYED-KRWDZBQOSA-N 451.571 2.794 0 50 JFAA COC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccc(OC(=O)/C=C/c4ccc(OC)cc4)c3)C[C@@]23C=C[C@H]1O3 261490713 KLHBTTYTNNEIKG-VIRHVNDQSA-N 475.497 2.769 0 50 JFAA CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 409415228 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COCC1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1 12247227 NGXLBYFUJNUUCB-HHHXNRCGSA-N 479.577 2.823 0 50 JFAA O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccccc2)C1 14533486 CMRITFHQQXKUQR-DHIUTWEWSA-N 451.567 2.502 0 50 JFAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1cnn(-c3ccccc3OC)c1)CC2 14978731 BNQCTYBHLJHQMG-UHFFFAOYSA-N 466.538 2.675 0 50 JFAA Cc1cc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1 18271426 UIIIMVJCKKJPCH-SFHVURJKSA-N 450.520 2.730 0 50 JFAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)sc(C(N)=O)c1C 20168039 AYDNHSPMEMCRLN-UHFFFAOYSA-N 479.002 2.742 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1 20512419 JXOAFFVZSJCHFB-UHFFFAOYSA-N 457.596 2.584 0 50 JFAA CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1 169757911 NIUCOZDXEUQBKG-HXUWFJFHSA-N 454.870 2.814 0 50 JFAA COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 247839929 NLYNCULRKPQSJD-UHOSZYNNSA-N 452.548 2.559 0 50 JFAA CSCC[C@@H](NC(=O)CCCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C 252571327 XUIIZHNCWNFIQV-QGZVFWFLSA-N 451.552 2.955 0 50 JFAA COc1cc2ncn(CC(=O)Nc3ccc(OCCN4CCCC4)cc3)c(=O)c2cc1OC 409415236 XRHQFWBWXDTJEA-UHFFFAOYSA-N 452.511 2.527 0 50 JFAA O=C(CCn1cncn1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952862290 NWZSEQVIVBFGQZ-UHFFFAOYSA-N 459.550 2.984 0 50 JFAA CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)N(NC(=O)c2ccc(Cl)cc2)C1=S 1185016 CEUIKHLZBDDBHC-KRWDZBQOSA-N 460.943 2.840 0 50 JFAA O=C(CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21)NCc1ccc(Cl)cc1 8591343 JTABFJJPPIWEAK-UHFFFAOYSA-N 477.970 2.603 0 50 JFAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1cc(C3CC3)n[nH]1)CC2 11784874 LEXQAVXNLVFNLD-UHFFFAOYSA-N 490.560 2.946 0 50 JFAA COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)[C@H]3CCCN(c4ccccn4)C3)CC2=O)c1 14536435 QODSYTBYGNZWQV-UKILVPOCSA-N 492.620 2.973 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14879926 ONAMPDNOCJMBKU-UQBPGWFLSA-N 473.570 2.826 0 50 JFAA C[C@@H](NC(=O)C(=O)NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)c1ccccc1 19790905 RSBCOLAFDUHGAU-MRXNPFEDSA-N 477.392 2.745 0 50 JFAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 238923886 PZMQVYFLDMXNGZ-QWQRMKEZSA-N 490.603 2.568 0 50 JFAA O=C(COC(=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)Nc1ccc(F)cc1 239274934 AYRFEZHRCJJRFE-VRBHOOSESA-N 488.515 2.972 0 50 JFAA COC(=O)[C@@H]1C[C@H](O)CN1C(=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 257372878 RKYPLHATGRPXGA-KNOWOKTLSA-N 488.625 2.818 0 50 JFAA O=C(c1cc(N2CCOCC2)no1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857701453 QPHXJOVAZLWXKN-NRFANRHFSA-N 482.581 2.750 0 50 JFAA CCN1C[C@H](C(=O)N2CCC(Cc3cn([C@@H](C)c4ccccc4F)nn3)(C(=O)O)CC2)CCC1=O 1875355577 NELBHTFDIYRMJV-ZWKOTPCHSA-N 485.560 2.521 0 50 JFAA O=C(NC[C@H]1[C@H]2CCC[C@H]1N(c1nc(O)c3ccccc3n1)C2)[C@@H]1CC(c2cccnc2)=NO1 1875359422 CSMHTCBTHCYNJD-BYZLFZLASA-N 458.522 2.645 0 50 JFAA O=C1C[C@H](Cc2ccc(NC(=O)C(=O)NCc3ccc(CN4CCc5ccccc54)cc3)cc2)C(=O)N1 2325879426 VGYKXJGHZWFSIZ-QHCPKHFHSA-N 496.567 2.709 0 50 JFAA CCc1cc2c(NCCCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)ncnc2s1 2325895872 LLDFDPJFBVYMJZ-SFHVURJKSA-N 477.546 2.700 0 50 JFAA COc1ccccc1N(C[C@H](O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1 4195547 CGXGJHBRHUSIRO-HXUWFJFHSA-N 490.603 2.718 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)C1=O 11789311 QYIDIODVZFBAPZ-RUZDIDTESA-N 485.560 2.704 0 50 JFAA O=C(c1nc2ccccn2c1CN1CCN2CCC[C@@H]2C1)N1CCN(C2CCCCC2)CC1 19336729 DGPZMAYQROQNPZ-JOCHJYFZSA-N 450.631 2.705 0 50 JFAA Cc1ccc(C[C@@]2(CCC(=O)NC[C@@H](c3cccnc3)N3CCOCC3)CCC(=O)N2)cc1 19607037 NXLGWAJFBWKBLW-JYFHCDHNSA-N 450.583 2.551 0 50 JFAA CSCC[C@H](NC(=O)CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)c1nnc2ccccn12 223236200 XLMFAHPLEQEDBJ-ZWKOTPCHSA-N 466.567 2.541 0 50 JFAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(n3c(O)nc4cccnc43)CC2)C1=O 1347744761 CSVQLPYXQIPLSA-MHZLTWQESA-N 498.543 2.921 0 50 JFAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)c1cccc(-c2ncc[nH]2)c1 1857714056 QMPXSMUZAQTNHD-VQTJNVASSA-N 491.523 2.518 0 50 JFAA CCN1CCN(c2ccc(F)cc2[C@@H](C)NCc2nc(=N)[nH]c(=Nc3ccccc3C)[nH]2)CC1 1875303284 KVLPHEBFFHDAOC-GOSISDBHSA-N 464.593 2.890 0 50 JFAA O=C(O)c1ccc2c(n1)CN(C(=O)c1ccccc1NS(=O)(=O)c1ccc3c(c1)OCCO3)CC2 1875351086 KMFSMYOHBMFXTO-UHFFFAOYSA-N 495.513 2.550 0 50 JFAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1Cl 947762 GOSOXYYFLKUZFK-UHFFFAOYSA-N 451.353 2.815 0 50 JFAA COC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O 2815396 UZPIDFGSSGZVSE-IZZDOVSWSA-N 463.249 2.518 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 6489445 LQCGQVLKHZECAF-IMEWXKHHSA-N 464.543 2.816 0 50 JFAA COCCSc1nnc(CCNC(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)n1C 12217623 BXJWRDIDWLQFEK-UHFFFAOYSA-N 484.578 2.774 0 50 JFAA CSc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1C(=O)N1CCOCC1 16624492 ULWUAWDYRQCSNK-UHFFFAOYSA-N 452.623 2.952 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 16711714 APTPQOIMXLHCON-FGGAIWKESA-N 476.554 2.893 0 50 JFAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2cc(OC)ccc2F)CC3)c1 20449714 XIQGDFOJDAXNQC-MRXNPFEDSA-N 453.518 2.984 0 50 JFAA COc1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc(OC)c1O 245247822 XVWVPEYKFVDXHE-ZRGWGRIASA-N 456.442 2.678 0 50 JFAA COc1ccc2cc1OCCCCN(C(=O)c1ccc[nH]1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704322210 KXEMDQGRENTKDR-BAGYTPMASA-N 466.582 2.980 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 759311 ITPYWPMKEIYXPS-WSDUQJHMSA-N 454.529 2.589 0 50 JFAA CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cc(OC)ccc1OC 1053010 GPGYYUPKEAUBCJ-IBGZPJMESA-N 467.569 2.576 0 50 JFAA O=C(N[C@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1 2989003 ZTRSROBDSFTNKU-NHCUHLMSSA-N 460.486 2.569 0 50 JFAA COc1ccc(OCC(=O)NC[C@H]2CCC3(CCN(C(=O)Cc4ccccc4)CC3)O2)cc1 11787454 OYODZXUACPVLJV-HSZRJFAPSA-N 452.551 2.973 0 50 JFAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cc3ccccc3[nH]c1=O)CC2 12132392 ROHDLGRJRIRGCS-QFIPXVFZSA-N 460.538 2.898 0 50 JFAA COc1ccccc1OCC(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(CCN(C)C)C2=O)CC1 12206055 RZEHHFGHSZEXAD-SANMLTNESA-N 488.629 2.601 0 50 JFAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14749902 UYQZMKNGZCNNGA-UHFFFAOYSA-N 453.539 2.846 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 16448801 VABFCRJNQKJJKH-UHFFFAOYSA-N 493.557 2.720 0 50 JFAA COc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 17332964 GEEHOGXYPIPFBI-UHFFFAOYSA-N 482.624 2.697 0 50 JFAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCC(C)(C)N4CCOCC4)c3C)nc1-2 20351833 JZOOXZBGWPFBEX-UHFFFAOYSA-N 476.581 2.586 0 50 JFAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)n1 65364033 QFKXWKLDPVZRSI-UHFFFAOYSA-N 492.649 2.715 0 50 JFAA Cc1c(CC(=O)NC[C@H]2CC[C@H](C(=O)NCCCC(=O)O)CC2)c(=O)oc2cc(O)c(Cl)cc12 245329470 ZHYDXJXXUKRVDA-SHTZXODSSA-N 492.956 2.907 0 50 JFAA CN(CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 247919301 BWNBJACJEBNPBA-DENIHFKCSA-N 450.366 2.788 0 50 JFAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4nc5ccccc5[nH]4)cn1c23 888104038 WLAWEAUIMGNOFI-HNNXBMFYSA-N 490.539 2.652 0 50 JFAA C[C@@H](CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCC2=O)CC1)c1ccccc1 1692683068 DZNJWZWVCGPMFR-OALUTQOASA-N 488.658 2.673 0 50 JFAA O=C(NC[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)c1ocnc1-c1ccccc1 1875329135 HAZOUBHDGYIZCA-HSZRJFAPSA-N 474.561 2.963 0 50 JFAA CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@H](O)c1ccccc1 2196977 DBGIGFIRTRSLCX-FCHUYYIVSA-N 451.500 2.842 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(C/C=C/c3ccco3)C2)nn1 11880606 LNEWLEGLTVQLBK-JDEYSDHJSA-N 483.956 2.999 0 50 JFAA COC(=O)[C@H](CCSC)NC(=O)c1cc(NC(C)=O)c2c(c1)ncn2CCc1ccccn1 12510968 CTTCTBOFLMSWIT-SFHVURJKSA-N 469.567 2.657 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccnc4)CC3)CCC(=O)N2)c(F)c1 14882093 GSMJTMGNUCFJKC-VWLOTQADSA-N 454.546 2.545 0 50 JFAA CC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(C)cc2)s/c1=C\C(=O)c1ccc(OC)cc1 253421045 ZKMISTUNRZYLGY-XZZYITDCSA-N 464.587 2.634 0 50 JFAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2ccc(OCCc3ccc(OC)cc3)cc2)c1O 253623973 XBEMLGFPCQOBNK-LJQANCHMSA-N 466.490 2.917 0 50 JFAA biogenic COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O 409413210 FUBKIJMVWYTIJB-BEVDRBHNSA-N 496.530 2.658 0 50 JFAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc(-n3cc(NC(=O)C4CCOCC4)cn3)cc2)C1 12038630 PBDUDGRWZAODFC-NRFANRHFSA-N 481.597 2.958 0 50 JFAA CCS(=O)(=O)Nc1cc(C(=O)N2CCc3[nH]ncc3C2)c2c(c1)nc(-c1ccccc1)n2C 12129959 ULLRMZRDCYSNPG-UHFFFAOYSA-N 464.551 2.924 0 50 JFAA COc1cccc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(CCN(C)C)C3=O)CC2)c1 14986694 OKFYDHAXDZKGGV-VWLOTQADSA-N 458.603 2.836 0 50 JFAA O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC(NCc3ccc4nsnc4c3)CC2)cc1 14993338 MMOWQIZJCNLSCD-QFIPXVFZSA-N 478.622 2.848 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4cc(C)nn4C)C3)cc2)CC1 14994578 XSQOGKHMOLYIPE-JOCHJYFZSA-N 483.613 2.934 0 50 JFAA CC[C@H](C)CC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 299770169 ZVJFZMFGGRKAOP-BVZFJXPGSA-N 460.594 2.895 0 50 JFAA NC(=O)c1cccc(C(=O)N(Cc2ccccn2)[C@H]2CCCN(C(=O)c3cccc(O)c3)CC2)n1 1875343143 DTDSSLABKYCHCW-FQEVSTJZSA-N 473.533 2.618 0 50 JFAA CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cnc(-c3ccccc3Br)s2)CC1 1875354734 NIVYZPWELUMXCH-UHFFFAOYSA-N 472.386 2.643 0 50 JFAA COc1ccccc1-c1nc(Cn2cc(-c3cccc(NCC(=O)N4CCOCC4)c3)nn2)co1 2325776614 BDKQYEDSEIKYCP-UHFFFAOYSA-N 474.521 2.928 0 50 JFAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)O[C@@H](C(=O)NCc1ccccc1)c1ccccc1 2325861087 FFJZXLQCCIGFLK-JTHBVZDNSA-N 457.486 2.728 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 1194534 JIVNXGJYKLIPMI-AFHVAHMMSA-N 480.542 2.521 0 50 JFAA CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 3923776 AWIONHVPTYTSHZ-DEOSSOPVSA-N 497.617 2.696 0 50 JFAA in-vitro COC(=O)c1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)cc1 11913007 MKGVVCYPJIZJKY-WXVAWEFUSA-N 492.576 2.707 0 50 JFAA COCCn1cc(C(=O)NCCOC(C)C)c(=O)c(C(=O)NCC2(c3ccccc3)CCCC2)c1 12278391 GQAGALKPEPJNPD-UHFFFAOYSA-N 483.609 2.891 0 50 JFAA O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14539416 WOUYDAJKEUELHA-FHWLQOOXSA-N 476.455 2.512 0 50 JFAA CCOC(=O)[C@H](C)Oc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 16382728 SKOLNGBDWNMEHQ-ZUZCIYMTSA-N 487.372 2.754 0 50 JFAA COC(=O)C[C@H](c1cccs1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225422474 PMMHCGNEYSCAGT-SOLBZPMBSA-N 482.558 2.883 0 50 JFAA biogenic O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@@H](c1cccnc1)N1CCOCC1 299791306 CUUQWJKRFAZFGC-VWNXMTODSA-N 456.562 2.644 0 50 JFAA COC(=O)c1cccc2c(S(=O)(=O)N[C@@H]3CCN(c4ccccc4OC)C3=O)cccc12 1188184135 LBSCUUHMARZDEN-GOSISDBHSA-N 454.504 2.719 0 50 JFAA CN(Cc1ncc(-c2ccccc2)[nH]1)C(=O)CCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 1294558894 SHYHBHUOAZHAMH-IBGZPJMESA-N 455.559 2.941 0 50 JFAA O=C(NCc1cn(C[C@@H]2CCCN2C(=O)c2n[nH]c3c2CCC3)nn1)Nc1ccccc1Cl 1875322566 XAJFNVAQUUYXCV-HNNXBMFYSA-N 468.949 2.770 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1 1150346 ZUBJJVGOFZPBEY-UHFFFAOYSA-N 489.575 2.901 0 50 JFAA C[C@@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1 2818649 SMYQWVLSPQICQG-CYBMUJFWSA-N 458.321 2.935 0 50 JFAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1 2868874 UFHIKIRJDJKPHG-UHFFFAOYSA-N 450.992 2.610 0 50 JFAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)nn1 4184952 YRXPXGKPZXIKFB-NTUHNPAUSA-N 469.548 2.812 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 6488925 UWFJGFAFTJASQZ-FJWZAKCXSA-N 494.569 2.824 0 50 JFAA Cc1cc(C)n(CCN(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)n1 11790392 FNRSAPKGRKQWLP-MHZLTWQESA-N 473.577 2.949 0 50 JFAA COc1ccc(-c2n[nH]cc2CN2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)cc1 14741903 MFAONTRZIJQUQD-DEOSSOPVSA-N 495.624 2.537 0 50 JFAA Cc1nn(C)cc1CN1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14742549 QPGYVLFREWWCRF-UHFFFAOYSA-N 462.598 2.589 0 50 JFAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)[C@H]1Cc3ccccc3O1)CC2 14745807 SCSMPZLQINGXJA-JOCHJYFZSA-N 477.590 2.910 0 50 JFAA O=C(CN1CCCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14996826 TWYHKISRPNXJQZ-AREMUKBSSA-N 495.649 2.857 0 50 JFAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2F)CN1C1CCN(CCc2ccccc2)CC1 19228987 LUZUMYFUYMLBJC-RDPSFJRHSA-N 453.558 2.879 0 50 JFAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2[C@@H]2CCCCNC2=O)cc1 22358457 YVGHTFSLAMSKNA-UXHICEINSA-N 466.563 2.695 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCCc1ccccc1 56895990 YXCSMCWVUAHVDC-UHFFFAOYSA-N 476.556 2.517 0 50 JFAA CCCC(=O)N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 137335803 XHCAKSWEVHXUQE-XHBSWPGZSA-N 465.834 2.755 0 50 JFAA CCOC(=O)[C@H]1[C@H](C(=O)OCC)Sc2[nH]c(=O)sc2[C@H]1c1ccc(C(=O)OC)cc1 247864066 WULIHEMIPMNPHO-GZBFAFLISA-N 451.522 2.572 0 50 JFAA CCOC(=O)N1CCC(N2CC(=O)N(CC(C)C)C[C@@H](OCc3c(C)noc3C)C2)CC1 299780941 BLJBFXCKJLHSSO-FQEVSTJZSA-N 450.580 2.598 0 50 JFAA Cc1nnc(-c2cccc(NC(=O)C(=O)NCCCc3nc(-c4ccc(F)cc4)no3)c2)o1 1875353534 WYGPWWRWJWGAKH-UHFFFAOYSA-N 450.430 2.922 0 50 JFAA CSc1cccc(-c2cn(-c3cnccc3C(=O)N[C@]3(C(=O)O)C[C@@H](O)C34CCC4)nn2)c1 1875353709 CYMVROIMQLHEKU-XXBNENTESA-N 465.535 2.539 0 50 JFAA Cc1cc(C(=O)N2CCC([C@@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)n(C)n1 11982055 XYFOMTTXKRNVQL-HSZRJFAPSA-N 462.598 2.856 0 50 JFAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN([C@@H](C)CCn3cccn3)CC2)C1=O 12036138 HOXFYIAUTPSSPE-UQBPGWFLSA-N 471.577 2.693 0 50 JFAA COc1ccc(NC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)cc1Cl 44902001 RBPOTKVEOAXVJD-UHFFFAOYSA-N 453.930 2.871 0 50 JFAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2cc(C)ccc2OC)C2=C1C(=O)OC2 169758180 KKBVMSGXBIRGBY-JOCHJYFZSA-N 451.479 2.918 0 50 JFAA COc1ccc(N2C(=O)[C@@H](CCC(=O)NCCn3ccc4cc(OC)ccc43)N=C2O)cc1 252501721 UILFIQUMVWZGOR-HXUWFJFHSA-N 450.495 2.884 0 50 JFAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCN(CC(=O)N5CCc6ccccc65)CC4)c3)cc21 475232235 KRFWJTNYTWAEDF-UHFFFAOYSA-N 496.571 2.688 0 50 JFAA CS(=O)(=O)N1CCC[C@H](c2nnc3sc(-c4cccc(I)c4)nn23)C1 826651552 LDZJMBPSWKQRMZ-NSHDSACASA-N 489.364 2.596 0 50 JFAA NS(=O)(=O)CC1CCN(C(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@@H]2N3CC2CCC2)CC1 1857734631 XKZDMNCONCBCGC-CUYJMHBOSA-N 459.656 2.779 0 50 JFAA CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CC(=O)c2cnn(C)c2)c(Br)c1 1875346007 PQTOBRXXJYCFIE-OAHLLOKOSA-N 484.372 2.785 0 50 JFAA CC(C)CCC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356134543 RSDCVISOIZJLFW-ZVUIFXONSA-N 466.626 2.888 0 50 JFAA Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1 1424622 PIGSPARLNFSQKE-UHFFFAOYSA-N 481.553 2.969 0 50 JFAA O=C(Cc1ccc(F)cc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12152114 BWCFWCQQUFFILL-RLWLMLJZSA-N 480.540 2.628 0 50 JFAA CN(CCc1cnn(C)c1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12162719 BPCKWROAYUGACJ-JOCHJYFZSA-N 462.472 2.689 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2ccccc2F)sc2c1CCN(C(=O)C1CCC1)C2 20293551 HBGUEEMSPALYIF-UHFFFAOYSA-N 480.583 2.880 0 50 JFAA O=C(CCCCC(=O)Nc1ccc([S@@](=O)(O)=S)cc1)Nc1ccc([S@@](=O)(O)=S)cc1 38191566 FAQXXPUHSSTAAJ-UHFFFAOYSA-N 488.634 2.981 0 50 JFAA C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 205699171 ZYCAGKYWXRKLSN-YPGRIMJXSA-N 472.578 2.903 0 50 JFAA CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239165017 NIKARFNIRMLTRS-WZPGBXLZSA-N 454.498 2.775 0 50 JFAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 247893510 NPAYUIISMDEQGJ-LEWJJULVSA-N 455.873 2.919 0 50 JFAA C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 252445424 VXTBOKNSSSTTQL-KNQAVFIVSA-N 485.606 2.516 0 50 JFAA O=C1CCC(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)=NN1 299784727 HRKOFRVLIDHDTF-UHFFFAOYSA-N 476.577 2.855 0 50 JFAA O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 888089233 PQESTRAPWPMSTL-RTBURBONSA-N 460.490 2.901 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2nc(-c3ccco3)no2)c2c(O)n3ccccc3nc2=O)cc1 1776111589 TVQBVWXXRYRDGZ-KRWDZBQOSA-N 487.472 2.890 0 50 JFAA CC(=O)c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1 1230529 XRRYMYZJUFZILK-UHFFFAOYSA-N 467.341 2.925 0 50 JFAA COc1ccc(CCNC(=O)c2sc3ncnc(NC[C@H]4CCS(=O)(=O)C4)c3c2C)cc1 12329474 HXJLBEHCFHKOIB-MRXNPFEDSA-N 474.608 2.827 0 50 JFAA Cc1n[nH]c(C)c1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758625 MJLKEAVHJHBJEZ-JOCHJYFZSA-N 480.544 2.802 0 50 JFAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)cc2)C1 252444481 LOWGZSKNQNWTKT-WWKQJJJLSA-N 451.614 2.746 0 50 JFAA Cc1ccc(CC(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 751218206 KOAVEEONMPOCSE-GDLZYMKVSA-N 498.583 2.829 0 50 JFAA O=C(CCc1ccc(O)nn1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857699607 VXJJIOLPSOTWHZ-OAQYLSRUSA-N 452.555 2.740 0 50 JFAA Cc1ccc2nc([C@@H]3CCCN(C(=O)c4ccc5c(c4)CN([C@@H]4CCC(=O)NC4=O)C5=O)C3)[nH]c2c1 2325896194 SPKFGWIQOBPIKH-VGOFRKELSA-N 485.544 2.652 0 50 JFAA COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1 2881046 KKRABIFDWHETLK-UHFFFAOYSA-N 456.524 2.746 0 50 JFAA COc1ccccc1C(=O)N1CCc2c(C(=O)N(C)[C@H](C)c3ccco3)c(OC)cc(=O)n2CC1 11979891 QPDPEDRFHCVGJL-QGZVFWFLSA-N 479.533 2.990 0 50 JFAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)c1ccc(C(C)=O)s1)CC2 12191062 ALOHLVAXCZCOHK-UHFFFAOYSA-N 458.536 2.919 0 50 JFAA COC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)S1(=O)=O 19228020 DGCPWCDNTJYODP-MHORFTMASA-N 472.346 2.877 0 50 JFAA COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)ccc1OCC(=O)O 218166956 OLWJIJLMSRDURX-DJJJIMSYSA-N 477.539 2.553 0 50 JFAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)[C@H]1CCS(=O)(=O)C1 253418588 ZCYJNDLIRWPWPF-WYFVSNPESA-N 472.519 2.974 0 50 JFAA COCC(=O)N1CCCNC(=O)c2ccc(c(OC)c2)Oc2cc(F)cc(c2)CNC(=O)CCC1 1704319599 XNBJCIZUGBESER-UHFFFAOYSA-N 487.528 2.632 0 50 JFAA COc1ccc(C(=O)[C@@H](NCCc2nc(-c3ccccn3)no2)c2oc(C)cc(=O)c2O)cc1 1772491275 MOVGENRIGCDFCV-HXUWFJFHSA-N 462.462 2.864 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1 783980 IVGLLHAQVJAWIH-UHFFFAOYSA-N 461.559 2.584 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)CC1CCCCC1)CC2 11868236 PVCOSQDVJGXGHK-UHFFFAOYSA-N 472.611 2.941 0 50 JFAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cc1OC 12243585 NWBWZXINFPZDAI-IBGZPJMESA-N 465.550 2.801 0 50 JFAA COc1ccccc1-n1cc(CN2CC(=O)N(Cc3cccnc3)C[C@@H](OCC3CC3)C2)cn1 14741289 FLKXCDPJTWPMCO-QHCPKHFHSA-N 461.566 2.916 0 50 JFAA CN(CCC(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 15002033 RKEAWVYKDSZWCF-OAQYLSRUSA-N 495.649 2.800 0 50 JFAA CC(=O)OC[C@@H]1O[C@H](Sc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 252430689 FDRTYADXAMZRMR-PXTPFGJHSA-N 474.915 2.515 0 50 JFAA CC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC(=O)c3conc3C(C)C)cc21 2325825242 JKIRBQNZJPUCMY-UHFFFAOYSA-N 456.318 2.588 0 50 JFAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)CCC(=O)N(C)C)CC2 11871756 YCFDYKHELNHCRR-RPBOFIJWSA-N 478.593 2.700 0 50 JFAA CCCN(C[C@@H]1CCCO1)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 12149472 PJDXLFDSPMSXRB-OALUTQOASA-N 474.627 2.976 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 14982714 FRSOXTXRBBVDEJ-KDURUIRLSA-N 469.582 2.931 0 50 JFAA COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)cc1Cl 33326807 ALPLEOZZOCTKLI-UHFFFAOYSA-N 476.965 2.646 0 50 JFAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cccc(OCCO)c1)CCO2 55281814 STRLQTFYFPKVMC-DEOSSOPVSA-N 454.567 2.980 0 50 JFAA CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1 116820994 PXQATVYJKMMHAU-UHFFFAOYSA-N 451.483 2.777 0 50 JFAA CC(C)C[C@@H](NC(=O)C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn12 223222185 GRSOMXARCCNTNO-NHCUHLMSSA-N 487.564 2.967 0 50 JFAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(C[C@H]2CCCO2)c1C 247959651 DYJZEBQSTRZBRD-LEWJYISDSA-N 476.643 2.772 0 50 JFAA COC(=O)[C@@H](CCSC)NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2 252571259 XQNAYDWYSYNSKW-OAHLLOKOSA-N 463.552 2.995 0 50 JFAA CCn1c(=O)c2ccccc2n2c(COC(=O)[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)nnc12 774380952 NFVFAMMOQPGDEM-QGZVFWFLSA-N 477.496 2.799 0 50 JFAA O=C(O)c1ccc(-c2cn(C[C@H]3CCN(C(=O)[C@@H]4Cc5cc(F)cc(F)c5O4)C3)nn2)cc1 1875357045 ZCTLGRWOPHKIRJ-RBZFPXEDSA-N 454.433 2.774 0 50 JFAA Cc1cc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)ccc1Br 1064911 KVIZLOYXOLLYCV-UHFFFAOYSA-N 455.330 2.569 0 50 JFAA CCOC(=O)Cc1nnc(NC(=O)[C@H](CC)Sc2nnc3c4ccccc4n(C)c3n2)s1 2751055 XICNUUJMMQQYKH-ZDUSSCGKSA-N 471.568 2.983 0 50 JFAA c1ccc2c(c1)OCCOCCOCCOCCOc1ccccc1OCCOCCOCCO2 4577278 GHYKVVHGPCZVOG-UHFFFAOYSA-N 492.565 2.999 0 50 JFAA CCc1nc2cc(N)cc(C(=O)N3CCN(Cc4csc(C)n4)CC3)c2n1CCCOC 11788804 DCRFTWRDMBRHSM-UHFFFAOYSA-N 456.616 2.940 0 50 JFAA CC[C@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 11814909 XNRUHCWDIVQPKV-FNZWTVRRSA-N 454.615 2.900 0 50 JFAA COc1ccc(CN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)c(Cl)c1OC 19299934 KSNDCGPCJSEGAD-UHFFFAOYSA-N 469.973 2.866 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nn(Cc4ccccc4)cc3Cl)CC2)cc1 36007869 CEWVQEJKPXNMOG-UHFFFAOYSA-N 488.013 2.838 0 50 JFAA COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 245309419 CRYMVZOZQSFNLZ-OSJYTEGDSA-N 482.334 2.889 0 50 JFAA COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 245313037 ZCKINYWZIMYPQQ-LVBDUCALSA-N 482.334 2.889 0 50 JFAA COc1ccc(CCNC(=O)CCN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC 253402415 GHVICDWNHRNLJC-UHFFFAOYSA-N 454.523 2.825 0 50 JFAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 409413614 CXDCLIUEBVIFCZ-YTFSRNRJSA-N 485.625 2.893 0 50 JFAA biogenic COc1ccccc1N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1 1170171 WCRCONWZBREQPV-UHFFFAOYSA-N 471.501 2.829 0 50 JFAA COC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc3ccccc3[nH]1)C2 12243984 HFAVLJLQVAJFBC-ZDUSSCGKSA-N 491.591 2.528 0 50 JFAA COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(C(C)C)cc(C(=O)N2CCC(C)CC2)c1=O 14997248 YOBDBOFSNQUQBA-QFIPXVFZSA-N 467.566 2.815 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1 16448548 FNUCDVVXMUFOJW-UHFFFAOYSA-N 489.594 2.808 0 50 JFAA COC(=O)c1ccnc2c1c(I)cn2S(=O)(=O)c1ccc(C)cc1 39961356 KGCGRORUTGUHKD-UHFFFAOYSA-N 456.261 2.973 0 50 JFAA in-vitro Cc1nnnn1-c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 915184074 SGVUQZJRDCUMFK-XMMPIXPASA-N 455.478 2.530 0 50 JFAA COc1ccc2cccc(NC(=O)NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)c2c1 2325895924 MUCOFZMFXFMQOK-QFIPXVFZSA-N 472.501 2.931 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(-n4cccn4)cc2)CC3)CC1 12126204 DSGFPIPVXUOFEZ-QFIPXVFZSA-N 479.581 2.852 0 50 JFAA C[C@]1(C2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 12244400 KQHAYQKBWUFVJB-AREMUKBSSA-N 493.539 2.718 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccccc1OC 15659638 RNRXBUCNJSVYDT-UBXANZILSA-N 450.516 2.513 0 50 JFAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCOC[C@H]43)C2=O)cc1 248150715 VQQBLKHEEXIGHL-PGRDOPGGSA-N 475.423 2.745 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCCc1ccc(F)cc1)CC3 299780455 AKFHFDXZPJGPSH-IBGZPJMESA-N 456.587 2.619 0 50 JFAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 1318165919 IRLXUAXVIJZFIX-HSZRJFAPSA-N 492.601 2.822 0 50 JFAA Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)ccc21 2325870821 QUMDBGCJKOBPGW-UHFFFAOYSA-N 487.719 2.941 0 50 JFAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)Nc4cccc(C(F)F)c4)cc3C2=O)C(=O)N1 2325895529 CNOGYTKVCOQFHB-SFHVURJKSA-N 484.459 2.780 0 50 JFAA COc1ccc(I)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 1437119 IEVVJGXLGPQGFS-UHFFFAOYSA-N 476.311 2.950 0 50 JFAA O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 6165990 PULBWEGDXPAKFU-MDZDMXLPSA-N 472.260 2.671 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2CO)c2c(c1)ncn2CCc1ccccc1 12055515 BGTACBVQCXYVBO-HXUWFJFHSA-N 450.539 2.851 0 50 JFAA COc1ccccc1CN1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12204495 PNLXDXLEGHIFOV-HFZDXXHNSA-N 464.566 2.929 0 50 JFAA O=C(Cc1cccc(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 14887441 JCCOMOBILICWLK-ATIYNZHBSA-N 480.540 2.628 0 50 JFAA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)CCc1ccccc1Cl)CC2 14997308 ZNPZYQSGJMGJTI-GCJKJVERSA-N 474.005 2.799 0 50 JFAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1C(=O)OC(C)C 20295034 KEAPYDXBSVREIH-UHFFFAOYSA-N 462.547 2.620 0 50 JFAA CCOc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)ccc1OC(F)F 35395522 FQZKLSRJXKRYEU-UHFFFAOYSA-N 475.539 2.693 0 50 JFAA CCOC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(C(=O)OC)cc2)[C@@H]1C(=O)OCC 109794730 WULIHEMIPMNPHO-VNHYZAJKSA-N 451.522 2.572 0 50 JFAA CCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O 263615145 AUNMLBCJUYURIO-UHFFFAOYSA-N 464.453 2.610 0 50 JFAA COc1ccc(CN(Cc2cccnc2)C(=O)Cn2nc(C)nc2C)cc1OC[C@H]1CCOC1 299763467 WASVTEJNFVVMTJ-QFIPXVFZSA-N 465.554 2.943 0 50 JFAA O=C(/C=C/c1ccc2ccccc2c1)N[C@H]1CCCCN(C(=O)c2cc3n(n2)CCNC3=O)C1 1875359553 INAUBDSJVOWXRZ-ZUURVNMSSA-N 457.534 2.604 0 50 JFAA Cc1c(C(=O)OCc2nc3cccnc3[nH]2)nnn1-c1ccc(I)cc1 2325703551 AHIPIXSMGZEZHG-UHFFFAOYSA-N 460.235 2.809 0 50 JFAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N(C)C)cc3)C2)cc1 953309 XZYCYLLNLLXDKY-MRXNPFEDSA-N 460.556 2.970 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3O)c(=O)n2[C@@H]1c1ccccc1 1200676 AZXYRTQVUFSBEC-CNSVBDKNSA-N 450.516 2.513 0 50 JFAA Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C 4197289 PQDQWIXVAKKLOL-QAPCUYQASA-N 459.616 2.914 0 50 JFAA O=C(Cc1ccc(F)c(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11912434 ANPLUVDUSPQSDY-IBVKSMDESA-N 498.530 2.767 0 50 JFAA Cc1ccc(-c2cc(C(=O)N3CCC(CO)CC3)cc(S(=O)(=O)N3CCOCC3)c2)s1 14742447 QQSFCZATXKAGQG-UHFFFAOYSA-N 464.609 2.589 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 19912067 OHNNLRORMIIIFI-SRKIZSPNSA-N 482.945 2.987 0 50 JFAA COc1ccc(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)c(OC)c1 65365612 FKVHZFXNDQBILY-UHFFFAOYSA-N 451.531 2.959 0 50 JFAA Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 253495996 YNKFVJITZAUHNU-QFIPXVFZSA-N 487.556 2.684 0 50 JFAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)c1ccc3ccccc3c1)CC2 299757457 JSCVGJQWZREBHG-UHFFFAOYSA-N 477.561 2.817 0 50 JFAA CC(C)c1cc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)[nH]n1 299760819 RLYAKOPXYOQBCZ-FNZWTVRRSA-N 497.571 2.847 0 50 JFAA COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 1062437 NGEFQDZEMOTWLC-IBGZPJMESA-N 469.567 2.635 0 50 JFAA COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1109276 LPHPUQCPHPMMBO-UHFFFAOYSA-N 468.373 2.792 0 50 JFAA COC(=O)c1c(NC(=S)NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 1783143 SGAJDXRWCYVHHN-UHFFFAOYSA-N 457.533 2.523 0 50 JFAA COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)cc1 9305113 XQFNPMKYVXRLHD-UHFFFAOYSA-N 497.577 2.645 0 50 JFAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cnsn3)CC2)[C@H]1OCc1ccccn1 11788421 LFSLYHLHQAREBH-YADHBBJMSA-N 463.563 2.883 0 50 JFAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)Cc1ccccc1F)C2 12131501 FTOHYGILYLRSSJ-UHFFFAOYSA-N 480.583 2.976 0 50 JFAA Cc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)c(Cl)c1 12447173 YRPRLTVXKPNFEX-UHFFFAOYSA-N 483.956 2.630 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cc2cccnc2)C3)cc1 14531088 BOAAYNZDIRKLIV-UHFFFAOYSA-N 459.550 2.549 0 50 JFAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)c1cn3ccccc3n1)CC2 14532062 KKCXVRNJUZPKER-UHFFFAOYSA-N 461.551 2.526 0 50 JFAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCCN3CCOCC3)c2-c2ccco2)n1 19812386 DEZZHPMNZJDLQE-UHFFFAOYSA-N 474.521 2.660 0 50 JFAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20350913 QZTLGLAWYOAVJC-UHFFFAOYSA-N 487.622 2.627 0 50 JFAA CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)cc2)CC1 67601733 OXAQILVSPHZTRL-UHFFFAOYSA-N 484.622 2.642 0 50 JFAA COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(F)cc3Cl)CC2)cc1OC 170626235 ZPPIZBZKVZWRAT-UHFFFAOYSA-N 463.937 2.961 0 50 JFAA CC(C)(C)OC(=O)N1CCN(C(=O)C[C@H]2N=C(O)N(c3cccc4ccccc34)C2=O)CC1 252500896 TYKDMJAGXHAHLD-GOSISDBHSA-N 452.511 2.938 0 50 JFAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1C[C@H](c1cccnc1)N1CCOCC1 299791288 CUUQWJKRFAZFGC-LADGPHEKSA-N 456.562 2.644 0 50 JFAA COc1ccc2cc(CN(C)C(=O)c3ccc(-n4[nH]c(C(=O)O)c(CCO)c4=O)cc3)ccc2c1 2325853599 WEHGLCBMYDVLAM-UHFFFAOYSA-N 475.501 2.833 0 50 JFAA Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3-c3nn[nH]n3)CC2)cc1-c1ccccc1 2325871758 YAJMOYZVBGQZKO-UHFFFAOYSA-N 488.573 2.989 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1 13739551 PWGQWXZDWLBSKT-VOSMRYOYSA-N 462.527 2.724 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)c1csc(SC)n1)CC2 14997307 ADOIKDOIIZEAEO-UHFFFAOYSA-N 490.632 2.725 0 50 JFAA CC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)cc2C1=O 170520180 AACXRNBZWHZICS-LBPRGKRZSA-N 489.513 2.981 0 50 JFAA Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(O)nc1=O 238899631 GWMZKXRYVUGEPF-DDRRAVBJSA-N 571.542 2.858 0 50 JFAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 241965736 UVFOIWQBINBUDZ-QIJUGHKUSA-N 493.670 2.968 0 50 JFAA COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 8601335 HLJWWSRDWIFUER-FQEVSTJZSA-N 476.938 2.889 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)Cc2nonc2C)c2c(c1)ncn2Cc1ccc(F)cc1 12455147 YJSDCNSPRUZVBG-UHFFFAOYSA-N 466.473 2.772 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2ccc(O)cc2)C3)c1 14742181 ITEUJDISBRIMMH-JOCHJYFZSA-N 476.577 2.801 0 50 JFAA COc1ccccc1-n1cc(C(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)cn1 20536383 UXZLFOKRDASBRS-UHFFFAOYSA-N 489.576 2.580 0 50 JFAA C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 226897339 MSRRYJKECWCKET-ORIJERBGSA-N 465.597 2.784 0 50 JFAA COc1ccc([C@@]2(CC(=O)N(C)C[C@@H]3CCN(CC(C)C)C3)CC(=O)N(C3CC3)C2=O)cc1 299771563 QYUPJIHYOKRQEZ-AFMDSPMNSA-N 455.599 2.681 0 50 JFAA C[C@]1(c2cccc(CNC(=O)[C@H]3CCCN3C(=O)c3ccc4ccccc4c3O)c2)NC(=O)NC1=O 1251471251 AMXOTLCALMOSNT-JIPXPUAJSA-N 486.528 2.521 0 50 JFAA COCc1cc(Cl)cc(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1 2325819596 KIIZZAQZPAKBQP-WMLDXEAASA-N 450.944 2.901 0 50 JFAA COc1ccc(CCN[C@@H]2CC(=O)N(c3ccccc3I)C2=O)cc1OC 2726930 IDPOKFDJOOYAFI-OAHLLOKOSA-N 480.302 2.773 0 50 JFAA Cc1ccccc1CN1CCN(CC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1=O 4056924 FRJMPBPWQRGDFW-UHFFFAOYSA-N 467.589 2.700 0 50 JFAA CCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1OCC 8590671 QMEMEKSUEYRLFW-UHFFFAOYSA-N 455.515 2.514 0 50 JFAA COc1cccc(CC(=O)N2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c1 12185440 NENXYNBIBONWES-SFHVURJKSA-N 493.560 2.919 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)NCc2n[nH]c(-c3ccccc3)n2)(c2ccccc2C)C1=O 12327723 HLGBRNLMTWGNHA-SANMLTNESA-N 475.549 2.520 0 50 JFAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cnn(C)c2)CC3)cc1 14733119 LPALMJGNBUEKNX-UHFFFAOYSA-N 453.587 2.926 0 50 JFAA O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccc3ccccc3c2)C1 14743183 XZWWSNRMLXYCKV-DNRSQYFGSA-N 451.611 2.905 0 50 JFAA O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H](c1ccncc1)N1CCOCC1 15001757 CLDAADIEVUILHZ-ISKFKSNPSA-N 456.562 2.644 0 50 JFAA CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 201760987 WZRFLSDVFPIXOV-PBEJRMEISA-N 498.653 2.808 0 50 JFAA in-vitro COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)cc1 824692112 MELZXEGXNBUJGH-UHFFFAOYSA-N 489.484 2.766 0 50 JFAA biogenic COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1 1384201873 CVCVOSPZEVINRM-MRXNPFEDSA-N 489.584 2.685 0 50 JFAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@H](CCO)c3ccccc3F)cn2)CC1 1875327155 SFMCDAHTHSIHJS-LJQANCHMSA-N 474.537 2.918 0 50 JFAA O=C(NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)c1ocnc1-c1ccccc1 1875329136 HAZOUBHDGYIZCA-QHCPKHFHSA-N 474.561 2.963 0 50 JFAA Cn1cc(-c2ncc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H]3CC[C@H](c4ccccc4)O3)s2)cn1 2325829287 FIDQMSXYLDPHJW-HAGHYFMRSA-N 463.563 2.889 0 50 JFAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNc4ncnc5sc6c(c45)CCC6)cc3C2=O)C(=O)N1 2325896392 XRZCJVULBKXLNN-KRWDZBQOSA-N 489.557 2.626 0 50 JFAA Cc1c(Cl)cccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 882346 PSUAUQMLVSBTPY-UHFFFAOYSA-N 462.959 2.851 0 50 JFAA COCC(=O)N[C@H](c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2)C(C)C 11909599 VEKUVNYRVYGHIV-NRFANRHFSA-N 454.600 2.920 0 50 JFAA CCC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(CCCOC)C2=O)C1 11971208 OXQIIWJHNSAKAP-BXKMTCNYSA-N 462.974 2.981 0 50 JFAA Cn1c(CNC(=O)CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCc1ccc(F)cc1 12278930 SKADUQBGEVWKDP-SFHVURJKSA-N 453.543 2.879 0 50 JFAA Cc1cc(C(=O)N2CCc3c(c(C(=O)NCCCc4ccccc4)nn3Cc3ccncc3)C2)n(C)n1 14742752 GLXLRBVQSDVXSW-UHFFFAOYSA-N 497.603 2.929 0 50 JFAA O=C(Cc1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1)N1CCC(O)CC1 14887642 IXHVXRKFBCVYKK-UHFFFAOYSA-N 474.609 2.552 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2cccn2-c2cccnc2)CC3)CC1 14986104 TWORHTGMYXGNLV-JOCHJYFZSA-N 451.571 2.775 0 50 JFAA O=C([C@@H](O)c1ccc(Cl)cc1)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1 15003446 GKUYKWDCSCNCII-QHCPKHFHSA-N 490.947 2.913 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(Cc3cccs3)CC1)C2)c1cccnc1 23129750 RHRDOBGHFYDRMM-INIZCTEOSA-N 481.603 2.941 0 50 JFAA COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cccc(F)c4N4CCC[C@H]43)C2=O)cc1OC 229903743 AKGILMZUZPSIHG-CPJSRVTESA-N 467.497 2.675 0 50 JFAA C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@H]4C=C[C@@]3(O4)[C@@H]12 252346974 NQFKVZDAVZCBDX-PEMJCJPESA-N 485.540 2.920 0 50 JFAA biogenic COc1ccc([C@@H]2Cn3nnc(CN4CCC(NC(=O)COc5ccccc5)CC4)c3CO2)cc1 263615468 COBAQYZUSJWYQJ-VWLOTQADSA-N 477.565 2.718 0 50 JFAA CC(C)CCN1C(=O)CCCN(C(=O)CC(C)C)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857739887 XKIBKQBHQFZUCK-HXUWFJFHSA-N 473.662 2.941 0 50 JFAA O=C(NCCc1ncccc1F)c1cc(F)cc(-c2cn(Cc3ccc(C(=O)O)o3)nn2)c1 1875356708 VMARYHMQTDJJPS-UHFFFAOYSA-N 453.405 2.930 0 50 JFAA NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1Br 1875362107 RLTRTZNPQJWWEU-UHFFFAOYSA-N 463.357 2.540 0 50 JFAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc(OC)c1OC 8407831 XJSMBHHHWMNHIE-HXUWFJFHSA-N 456.451 2.812 0 50 JFAA Cn1cnnc1SCCNC(=O)c1cc(NC(=O)[C@H]2CCCO2)c2c(c1)nc(C1CCC1)n2C 11980172 MHKYQBWQYWNIAC-GOSISDBHSA-N 483.598 2.609 0 50 JFAA COC(=O)c1cc(CNC(=O)c2ccoc2)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 12151566 REDBMVLAMNZKHI-UHFFFAOYSA-N 472.475 2.568 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CCCc1cccs1)CC2 12281191 DULGWUJZRZIZCE-UWJYYQICSA-N 459.616 2.597 0 50 JFAA COc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 12380464 QBUYDSBDUPIRAH-MRXNPFEDSA-N 451.976 2.852 0 50 JFAA COc1ccc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)o1 14537934 WLKDAUKUAXWGHS-UHFFFAOYSA-N 455.540 2.822 0 50 JFAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(=O)N(CC(C)C)C[C@H](OCc2ccccc2)C1 14747813 ODCTXUFHXOKQNV-QFIPXVFZSA-N 478.597 2.586 0 50 JFAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CN3CCN(CCO)CC3)cc12 19908824 AJXYIZCNLPVXNH-QHCPKHFHSA-N 495.620 2.524 0 50 JFAA CS(=O)(=O)Nc1cccc2c1CCN(C(=O)Nc1cccc(S(=O)(=O)C(F)F)c1)C2 225537920 UOYVZIAUPIZPIK-UHFFFAOYSA-N 459.496 2.645 0 50 JFAA COc1ccc(Br)cc1C=c1sc2nc([C@@H]3COc4ccccc4O3)nn2c1=O 254513739 NGSQEFHLGPZZKK-INIZCTEOSA-N 472.320 2.982 0 50 JFAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ncsc1-c1ccccc1 1775975579 IWUSKVAJJMAFLU-UHFFFAOYSA-N 465.578 2.632 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 651125 NBISTYQNOVUAFN-WVWKGNOCSA-N 480.590 2.640 0 50 JFAA CC1(C)C(C(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)C1(C)C 12129312 JJWMLSPNOMMXIQ-QYBDOPJKSA-N 468.598 2.929 0 50 JFAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1ccncc1)CC2 14540466 XKMSNTIBXDSART-UHFFFAOYSA-N 458.547 2.911 0 50 JFAA COc1ccc(Br)cc1/C=c1\sc2nc([C@H]3COc4ccccc4O3)nn2c1=O 16266656 NGSQEFHLGPZZKK-KGTJKXQDSA-N 472.320 2.982 0 50 JFAA COc1cc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC 19608275 OQBHGQBBPBGMGR-UHFFFAOYSA-N 460.527 2.696 0 50 JFAA COc1cc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc(OC)c1 169757862 HOBAZPVKGYXDRB-FQEVSTJZSA-N 457.870 2.873 0 50 JFAA NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)CC1 169759575 NEQXDROINVPUHX-NRFANRHFSA-N 471.989 2.754 0 50 JFAA CC(C)[C@H](C(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 248216744 GNFTWFDTLCIULL-HSALFYBXSA-N 452.532 2.764 0 50 JFAA COC(=O)C[C@H](c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O)c1coc2ccc(OC)cc2c1=O 888088688 LYXBMTIOAATUBB-KRWDZBQOSA-N 479.489 2.638 0 50 JFAA COCCC(=O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952865926 ZGBOMDUPBBICMT-AHKZPQOWSA-N 487.560 2.855 0 50 JFAA O=C(O)CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 2591618 HTYYOOHBTVRZKK-OQLLNIDSSA-N 461.268 2.540 0 50 JFAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc(I)c1OC 2818818 PNXGESMQQCIGCA-CYBMUJFWSA-N 462.309 2.664 0 50 JFAA CC[C@@H](COC)NC(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O 12035559 JVIAFVZCADUTJX-NRFANRHFSA-N 483.609 2.891 0 50 JFAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)c1ccc3c(c1)OCCO3)C2 12243637 MCKAQRQVWAYJEL-UHFFFAOYSA-N 491.573 2.558 0 50 JFAA CCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)Cn1nc(C)c3ccccc3c1=O)CC2 14742343 SBKIVSXEMIAIOP-UHFFFAOYSA-N 465.554 2.709 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3cccc(OC)c3OC)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14881947 QPABMSPMWPMGQH-CJAUYULYSA-N 473.570 2.826 0 50 JFAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N[C@@H]1CCN(Cc3ccccc3)C1)C2)c1cccnc1 14958934 CWJNVSPWGNCOJX-RBUKOAKNSA-N 475.574 2.926 0 50 JFAA Cc1[nH]c2ccccc2c1CC(=O)N1CCc2nnc([C@@H](NC(=O)[C@@H]3CCOC3)C(C)C)n2CC1 14983309 CGTYDAHHBMJBSO-KOSHJBKYSA-N 478.597 2.545 0 50 JFAA CC(C)(CO)CNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 15068818 WUTICKJWQGIBDV-IBGZPJMESA-N 461.603 2.618 0 50 JFAA O=C(c1ccc(N2CCC(N3CCN(Cc4cccnc4)CC3)CC2)cc1)N1CCC[C@@H](CO)C1 19839820 NHPWSFMMSRQIRK-XMMPIXPASA-N 477.653 2.713 0 50 JFAA CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 84654490 WZRFLSDVFPIXOV-LRQRDZAKSA-N 498.653 2.808 0 50 JFAA investigational COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCOC[C@H]43)C2=O)cc1 248150712 VQQBLKHEEXIGHL-AVRDEDQJSA-N 475.423 2.745 0 50 JFAA COc1ccc(C(=O)N2CCc3ncn4c3[C@@H]2c2cccc(c2)OCCCNC(=O)C4)cc1OC 1775981074 HWGBGCUFMPAKIG-DEOSSOPVSA-N 476.533 2.587 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8435151 DIDUBECVQDPBOQ-YMFQVDJJSA-N 450.516 2.513 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O 12510117 QUDIWOVIXIQYPD-SANMLTNESA-N 478.549 2.996 0 50 JFAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)o1 14744735 OBSGCIVEYRQMJU-IBGZPJMESA-N 466.582 2.908 0 50 JFAA Cc1ccc(CNC(=O)c2cn(C[C@@H]3CCCO3)cc(C(=O)NCCc3ccccc3)c2=O)o1 14994528 OMAFJDBAFCPQRL-NRFANRHFSA-N 463.534 2.831 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)cc1 19908891 HOABBUBVWAWCPH-QHCPKHFHSA-N 483.590 2.544 0 50 JFAA CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)NCCn1ccc2ccccc21 225418386 QWSXFQXBFVYRHB-OWHZGTRUSA-N 475.593 2.773 0 50 JFAA biogenic COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc(C)c1C 230202584 LZUHYDOVCBGFSW-DAKPEJIASA-N 465.531 2.583 0 50 JFAA COc1nc2c(cc1C(=O)N1CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C1)CCC2 1875241567 UFLRNDKYTMUUDZ-FQEVSTJZSA-N 478.593 2.611 0 50 JFAA COc1ccccc1[C@H](CNC(=O)[C@@H]1CCc2nnnn2C1)NC(=O)CCc1ccc(Cl)s1 1875362926 ZBANKMKINGNZNI-PBHICJAKSA-N 489.001 2.566 0 50 JFAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc1 2325706067 HAHLIBGLWQNCOC-QFIPXVFZSA-N 474.546 2.929 0 50 JFAA Cc1ccc2sc(=NCCCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)[nH]c2c1 2325897317 UJOLNLKDHKDUFW-GOSISDBHSA-N 491.573 2.732 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1cccc(OC)c1OC 1187052 OTSUBYVHGMGAMY-SQWSFHKJSA-N 468.531 2.717 0 50 JFAA CCOc1ccc(CCNC(=O)[C@H]2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OCC 4437503 FDOHUPCTFAKSOY-SFHVURJKSA-N 485.610 2.832 0 50 JFAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(CCCC(F)(F)F)CC2 11971470 PKYWBAPFKOXCKU-UHFFFAOYSA-N 467.488 2.996 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(C(=O)c1[nH]c(C)cc1C)CC2 12124897 ILGMWOKCEQWBPP-MRXNPFEDSA-N 452.511 2.584 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C/C=C/c1ccc(O)c(OC)c1)CC2 12457118 OTTWTKFYVSAYIU-XJDXJNMNSA-N 498.576 2.869 0 50 JFAA O=C(c1cccc(Cl)c1F)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1 14532407 ZGTMGDDGWAHANP-UHFFFAOYSA-N 483.931 2.790 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4cnsn4)C3)cc2)CC1 20455882 FWHBNTDKZBIBAX-LJQANCHMSA-N 473.599 2.743 0 50 JFAA COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2[C@@H]3[C@@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)cc1 239121104 JHQCDAUEJOUSCU-SZMXVKILSA-N 484.508 2.677 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239322017 JAZHFDVHOFZQIP-SZKCUPFNSA-N 451.519 2.889 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CCC(=O)N[C@H]3CCc4cc(OC)c(OC)cc43)C2=O)cc1 886025697 VMQIXXROMQASLZ-RBUKOAKNSA-N 453.495 2.721 0 50 JFAA COCCN1C(=O)C[C@H](CNC(=O)c2coc(-c3ccccc3Cl)n2)[C@H]1c1cnn(C)c1 1875328081 XJQBEMYJQNLPPA-VLIAUNLRSA-N 457.918 2.695 0 50 JFAA O=C(NC1CCN(Cc2cn(-c3ccccc3CO)nn2)CC1)c1ncoc1-c1ccccc1F 1875338389 WDRGZQXOJRZHIG-UHFFFAOYSA-N 476.512 2.948 0 50 JFAA Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2=O)cc1 9971369 KVPCKVMOOKWAGP-KRWDZBQOSA-N 465.535 2.886 0 50 JFAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(CC=C(C)C)C2)nn1 11788415 MPAOCHXGHNQOCL-HKUYNNGSSA-N 465.476 2.982 0 50 JFAA O=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2 12129958 HDKCTBZATBQHMY-UHFFFAOYSA-N 489.498 2.973 0 50 JFAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cc3ccccc3[nH]c1=O)CC2 12132386 ROHDLGRJRIRGCS-JOCHJYFZSA-N 460.538 2.898 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cc(OC)c3c(c1)OCO3)CC2 14732426 HKEBINZXSYSYQS-UHFFFAOYSA-N 496.564 2.654 0 50 JFAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2ccoc2)C3)c1 14732724 PQKQSSSTJILPJD-HXUWFJFHSA-N 450.539 2.688 0 50 JFAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1c(C)nn(C)c1Cl)CC2 14744398 XJUXJILHDUIVNF-UHFFFAOYSA-N 490.004 2.836 0 50 JFAA NC(=O)C1(N2CCCCC2)CCN(C(=O)CN2Cc3ccccc3O[C@@H](c3ccccc3)C2)CC1 14887955 VXSKBBCREVAKKT-RUZDIDTESA-N 476.621 2.955 0 50 JFAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CCc1ccccc1Cl)CC2 14997311 ZNPZYQSGJMGJTI-PGRDOPGGSA-N 474.005 2.799 0 50 JFAA Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(-n5cccn5)ncn4)CC3)s2)cs1 82230294 IIEMDNRFOTURGW-UHFFFAOYSA-N 473.609 2.667 0 50 JFAA O=C(NCc1ccncc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758609 IDYBVUHWFNNJSP-JOCHJYFZSA-N 463.513 2.857 0 50 JFAA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239433261 XKYPHGACOFNKJF-HENZOVJNSA-N 462.287 2.671 0 50 JFAA CC(C)c1noc(C[C@@]2(O)CCCN(CCCN3CCC[C@](O)(Cc4nc(C(C)C)no4)C3)C2)n1 2325757697 RFBRALWWJNMTLJ-DQEYMECFSA-N 490.649 2.529 0 50 JFAA COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 1156542 LLUIWSYOIUNKLC-UHFFFAOYSA-N 461.559 2.584 0 50 JFAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc(C(C)=O)c1C 2083010 TVPWVATWSQJGMQ-UHFFFAOYSA-N 480.564 2.709 0 50 JFAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1 2882263 IBIHGJUDRXKODE-UHFFFAOYSA-N 451.976 2.754 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 6225249 GDOCUTCYGNRXDF-LJJBLSSYSA-N 493.585 2.989 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCC(Oc4ccccc4OC)CC3)CC(=O)N(C)C2=O)c1 11969266 NYACSLJGWFHGMV-SANMLTNESA-N 466.534 2.790 0 50 JFAA CCCC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCc1nc(C(=O)OCC)cs1)C2 12218744 CTJVDSNXLGKMLP-NSHDSACASA-N 464.569 2.619 0 50 JFAA COC(=O)CNC(=O)c1cc(NCc2ccc(OC)c(O)c2)cc(S(=O)(=O)Nc2ccccc2)c1 14531923 PNSIRQWKMDDGSR-UHFFFAOYSA-N 499.545 2.717 0 50 JFAA O=C1C[C@@H](C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3ccccn3)C2)c2ccccc2N1 14536756 VSSCIXSBOLMOGY-LADGPHEKSA-N 484.556 2.964 0 50 JFAA Cn1cc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)c2ccccc21 14749481 WRKBPFPPLPERIO-UHFFFAOYSA-N 473.577 2.505 0 50 JFAA CC(=O)Nc1cccc(N2C(=O)[C@H](CCC(=O)N3CCO[C@H](c4ccccc4)C3)N=C2O)c1 252479401 BEEYNZMRYXNWSU-SFTDATJTSA-N 450.495 2.655 0 50 JFAA CO[C@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]14[C@@H]2CC[C@]1(C)[C@@H]3CC[C@H]1C(=O)COC(C)=O 253595890 KEOOAUOUZQFIKC-QJJBZLGXSA-N 478.582 2.930 0 50 JFAA CC(=O)NC1(CC(=O)N2CCC[C@@H]([C@@H]3CCCN(C(=O)c4cn5cc(C)nc5s4)C3)C2)CC1 2325824555 GLPPNPIECKQEJM-RTBURBONSA-N 471.627 2.854 0 50 JFAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1Cc1cscn1 2356135185 SMIYEWWZDBELJP-LEWJYISDSA-N 486.638 2.695 0 50 JFAA COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 1185040 WTHWLBFJEPVWIR-QGZVFWFLSA-N 490.379 2.949 0 50 JFAA aggregator CC(C)Oc1ccc(CN2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1 11963500 DMMYELZQRBGWSE-NFBKMPQASA-N 455.603 2.973 0 50 JFAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)Cc3ccccc3)n2CC1 12219232 BYALXDQFKXOVHM-LJQANCHMSA-N 461.566 2.603 0 50 JFAA CCn1cc(CN2CCc3c(c(C(=O)N4CCC[C@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)n1 14536879 OKNLOUQDPXACEI-QFIPXVFZSA-N 492.624 2.620 0 50 JFAA COc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c(OC)c1OC 14883333 BRYYNGIDLYCSHI-LJQANCHMSA-N 472.586 2.698 0 50 JFAA CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 72318699 SEJLPXCPMNSRAM-GOSISDBHSA-N 454.490 2.753 0 50 JFAA O=C(NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)c1csc(Nc2ccccn2)n1 1875351135 MAFZZZYPESKWSM-QGZVFWFLSA-N 469.542 2.868 0 50 JFAA CCc1nc(C)c(Cn2cc(CN(C(=O)[C@@H]3CC(F)(F)C[C@H]3C(=O)O)C3CCC3)nn2)o1 1875353824 HADWAQLIFIQJDO-HZPDHXFCSA-N 451.474 2.812 0 50 JFAA COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 784281 ZRLGZWJUPQVGHV-UHFFFAOYSA-N 479.986 2.576 0 50 JFAA COCCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(C(=O)Cc1ccccc1Cl)CC2 11814093 YPCNLJINHNFZFR-IBGZPJMESA-N 461.994 2.799 0 50 JFAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCCc3ccccn3)CC2)cc1 12247907 YIHRIAVXWKOOEG-DEOSSOPVSA-N 450.583 2.589 0 50 JFAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H](NCc3nc(-c4ccccc4)cs3)C[C@@H]12 14742127 KKPISCDHAMAPKM-ONTIZHBOSA-N 462.575 2.584 0 50 JFAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2 19837083 ZUXYKZQTCQMWKR-MRXNPFEDSA-N 462.493 2.919 0 50 JFAA COc1ccc(C(=O)N[C@H]2CC[C@@H](n3cc(C(=O)NCC(C)C)nn3)CC2)c(OC)c1OC 243885918 ADZYAIQKBFMWAF-IYBDPMFKSA-N 459.547 2.603 0 50 JFAA Cc1ccccc1[C@]1(CC(=O)N2CCN(C)C[C@@H]2C(C)C)CC(=O)N(Cc2cccnc2)C1=O 299770482 VYCQYFZWLNXPJS-KCWPFWIISA-N 462.594 2.776 0 50 JFAA COC(=O)c1cc(CNC(=O)c2onc3c2CCCC3)cc(NC(=O)c2cc(C)nn2C)c1 824174971 WJVFPRUBTRNKAU-UHFFFAOYSA-N 451.483 2.564 0 50 JFAA C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccc5c(c4)OCO5)cn1c23 888090567 JAFNJCGHBKZTMT-OAHLLOKOSA-N 494.523 2.505 0 50 JFAA O=C(c1c[nH]n2c1nc(=O)c1ccccc12)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 919691849 VBZSJHDONVXVCH-UHFFFAOYSA-N 463.366 2.834 0 50 JFAA O=C1CC[C@H](N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1 1857523962 PWBHUSLMHZLGRN-KRWDZBQOSA-N 461.852 2.509 0 50 JFAA O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc(C(F)(F)F)n[nH]1 1875357720 UEKZUIBVVNYFFB-UHFFFAOYSA-N 479.429 2.854 0 50 JFAA COCc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1nccc(-c2ccco2)n1 12025575 IFNWZNYWJWXXRN-UHFFFAOYSA-N 460.494 2.737 0 50 JFAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CCCn3cncn3)CC2=O)cc1 14755756 UYGZXHUDNYOKSS-QHCPKHFHSA-N 495.555 2.662 0 50 JFAA COc1cccc(OC[C@@H](O)CN2C(=O)CC[C@@H]2CCNCc2cc3c(cc2Cl)OCO3)c1 14978550 XOJJWKYVRAKRKD-MSOLQXFVSA-N 476.957 2.988 0 50 JFAA Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@H](NCC1(N3CCOCC3)CCCC1)C2 23353603 LSZRXVBUPKDSGI-FQEVSTJZSA-N 469.605 2.581 0 50 JFAA CN(C)S(=O)(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)C[C@H]1C(F)(F)F 883983995 NBYDRIOAXVYVJM-CKEIUWERSA-N 490.573 2.793 0 50 JFAA O=S(=O)(NCc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(F)cc1 1115202 LHNIPAAKLZFNQR-UHFFFAOYSA-N 452.504 2.922 0 50 JFAA O=c1n(S(=O)(=O)c2ccc(F)cc2)c2ccccc2n1S(=O)(=O)c1ccc(F)cc1 1129193 QKTPEDSBVZRNHB-UHFFFAOYSA-N 450.444 2.555 0 50 JFAA O=C(CCC1CCCCC1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 1840044 UESVSWOZUDHNDO-QFIPXVFZSA-N 478.471 2.771 0 50 JFAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2 2855937 GBFQEXWDXOOLRO-UHFFFAOYSA-N 452.554 2.823 0 50 JFAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccncc3)c2=O)=N1 8445221 DCMGAGYIDOWMQE-LJJBLSSYSA-N 493.585 2.991 0 50 JFAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1cccs1 9472284 GCRVLXQXXWVQAR-WPNIOXTASA-N 458.536 2.625 0 50 JFAA COC(=O)c1sc2nc(CN3CCN(c4ccccn4)CC3)ccc2c1NC(=O)[C@@H]1CCCO1 12098843 PTQVWQBJBUTQRV-SFHVURJKSA-N 481.578 2.918 0 50 JFAA CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)cc1F 13944997 BCQFYKSXFZYOHQ-UHFFFAOYSA-N 458.357 2.763 0 50 JFAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)sc(C)c1C 247813447 DWCTXZDSNYNDLN-YQCHORPJSA-N 483.521 2.722 0 50 JFAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)c1=O 824396206 BDOSJRGAJXQHNA-INIZCTEOSA-N 457.479 2.709 0 50 JFAA biogenic O=C(Cc1cc(F)c(F)cc1F)NCCNC(=O)c1nc(CCn2ccc3ccccc32)no1 888088633 JPECXJQXFONWQL-UHFFFAOYSA-N 471.439 2.773 0 50 JFAA CC(C)(C(=O)N1CCN(S(=O)(=O)c2ccccc2-c2nn[nH]n2)CC1)c1ccc2ccccc2c1 2325871426 KXLNSBIWKOFXDL-UHFFFAOYSA-N 490.589 2.831 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@H](C4CCCC4)C(F)(F)F)cc3C2=O)C(=O)N1 2325900592 BDIUQSJABUONKR-SJLPKXTDSA-N 467.444 2.795 0 50 JFAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(c(C)o1)C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H]2C 2332925104 UXWCGHYMSICZAT-DJLDLDEBSA-N 458.500 2.522 0 50 JFAA O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCC2(CC1)OCCO2 3025362 ORNPDPWOBHDMLP-UHFFFAOYSA-N 495.395 2.907 0 50 JFAA CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCc1ccc(OC(C)C)cc1 9741698 PWTZXWVOVQWAMO-DEOSSOPVSA-N 485.606 2.852 0 50 JFAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N[C@H]2CCOC2)c1=O 12152201 DKOBIMDVMNZCIU-NRFANRHFSA-N 466.582 2.847 0 50 JFAA CCN(Cc1ccncc1)C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O 12247145 SGCMVPZQVRQGLE-VWLOTQADSA-N 453.539 2.562 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)CC1 14887527 AZWLVPMTVOTTDY-UHFFFAOYSA-N 457.958 2.804 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2c(F)ccc(F)c2F)CC3)cc1 19851984 WTAGFPOMUQQLLP-UHFFFAOYSA-N 459.472 2.735 0 50 JFAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c1C(=O)OC(C)C 20294937 ZWWXKHFUJQRVJG-JXMROGBWSA-N 484.622 2.990 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccs1 22108018 DFCRYUGDIZNKRZ-WPNIOXTASA-N 470.572 2.877 0 50 JFAA CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)CC1 44803311 MHMDQWYABQGQLC-UHFFFAOYSA-N 473.595 2.598 0 50 JFAA Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1 63298059 KSOVGRCOLZZTPF-QMKUDKLTSA-N 451.550 2.507 0 50 JFAA investigational CC(C)CCN1C(=O)CCCN(C(=O)c2cc[nH]c2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857740663 SUHSAZSODWPXDI-HXUWFJFHSA-N 482.629 2.536 0 50 JFAA O=C(CNS(=O)(=O)c1c[nH]c2ncccc12)/N=c1\sccn1Cc1ccccc1Cl 1875254876 HJRIZJQBDIRRSN-CLCOLTQESA-N 461.956 2.533 0 50 JFAA COC(=O)C1=NN[C@@]23C(=O)N(Cc4ccccc4)C(=O)[C@@]12C1c2ccccc2C3c2ccccc21 16448003 SJRILPVZPHDFSX-WXQFCLCJSA-N 463.493 2.704 0 50 JFAA Cn1c(CCNC(=O)C(c2ccccc2)c2ccccc2)nnc1SCCN1CCOCC1 20294187 CNZLPNDQEZVYLQ-UHFFFAOYSA-N 465.623 2.730 0 50 JFAA COCc1nn2c(ncc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccc(F)cc1 40397218 MPTAFRPORURBDI-UHFFFAOYSA-N 451.502 2.719 0 50 JFAA COc1ccc(-c2nn3c(nc2=O)-c2cc(Cl)ccc2N[C@]32CCCS(=O)(=O)C2)cc1 170620144 KLRMRQBSZDGICE-OAQYLSRUSA-N 458.927 2.921 0 50 JFAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Nc1ccc(I)cc1 239339021 LPFXUOHNIOBGIC-OZINRZGZSA-N 462.287 2.673 0 50 JFAA CCN1C[C@H](CN(C)C(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)Oc2ccccc21 241961257 UQRLGQALGZWJFD-FYSMJZIKSA-N 468.579 2.736 0 50 JFAA COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](n2cc(C(=O)NCC(C)C)nn2)CC1 257372071 JNFZDHUXKXXZSV-IYBDPMFKSA-N 469.995 2.788 0 50 JFAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc5nc[nH]c5c4)cn1c23 888103936 MDIDLSCWAFIBBT-AWEZNQCLSA-N 476.512 2.974 0 50 JFAA O=C(NCc1ccnc(OCc2ccccc2)c1)C(=O)N[C@H]1CCN(C(=O)CCc2ccccc2)C1 1875279443 HLEXGRIQIBYRNO-DEOSSOPVSA-N 486.572 2.627 0 50 JFAA COCCN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc(Br)c2Cl)C1 1875354121 AHVBDRPDNIAEMX-GFCCVEGCSA-N 453.786 2.608 0 50 JFAA COc1ccccc1-n1cc(CN2CCC3(CC[C@@H](CNC(=O)[C@@H]4CCCO4)O3)CC2)cn1 11964669 SUEZVGYACMELFW-REWPJTCUSA-N 454.571 2.690 0 50 JFAA COc1cc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)cc(OC)c1OC 14536840 FDCWTCFHXIPODL-NRFANRHFSA-N 468.550 2.992 0 50 JFAA CCOC(=O)N1CCC(N2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)CC1 14540954 CDXKJFIVXZJPMG-DEOSSOPVSA-N 473.614 2.764 0 50 JFAA Cc1noc(C)c1CO[C@H]1CN(Cc2cccn2-c2ncccn2)CC(=O)N(CC(C)C)C1 14542096 GFPUOZITACGOCZ-NRFANRHFSA-N 452.559 2.758 0 50 JFAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(Cc2cn(C)nc2C)CC3)cc1 14543766 DRRBLWSPQWXSMW-UHFFFAOYSA-N 485.592 2.865 0 50 JFAA O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14754832 WNLXOHFKCQICTP-XUZZJYLKSA-N 492.620 2.539 0 50 JFAA O=C(CNC(=O)c1cccs1)NCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1 16381879 VRFBYMFQRAJLGR-UHFFFAOYSA-N 452.488 2.557 0 50 JFAA O=C(C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1nc2c(s1)CCCC2 55575214 QDNCOMXIJFQDNS-QGZVFWFLSA-N 450.967 2.821 0 50 JFAA C[C@H](Cc1cn(C)c2ccc(F)cc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1299308946 HUPMURXRPCZFHK-BIFSNJIPSA-N 455.505 2.708 0 50 JFAA CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)s1 2060544 GSLRVHMAJHGVJJ-UHFFFAOYSA-N 481.581 2.661 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 8454878 MFMPQORVHYKJSJ-PZDOZLBDSA-N 473.558 2.817 0 50 JFAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N(CCO)Cc1ccccc1 11783684 NFMISYCMAYLJJH-HHHXNRCGSA-N 475.520 2.829 0 50 JFAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cccc(C(=O)OC)c2)C3)n(C)n1 11787999 YWEQPPUSXHRCGJ-UHFFFAOYSA-N 475.549 2.601 0 50 JFAA NC(=O)C1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)CC1 11935521 SXBUCFUSDKDMGX-UHFFFAOYSA-N 451.958 2.884 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12133748 SXTGTERWJPTMMG-HFZDXXHNSA-N 498.530 2.767 0 50 JFAA Cc1nc(CC(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cs1 12157247 GVXZMDDEDVPKJX-SANMLTNESA-N 497.665 2.718 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)n[nH]1 14743906 QCVDLYUYTGKBBY-KRWDZBQOSA-N 454.449 2.895 0 50 JFAA Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2cccc(C(=O)Oc3ccccc3)c2)cc1 16362238 FJHIHMVXFADIGV-UHFFFAOYSA-N 460.486 2.804 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)N(C)c1cccc(C)c1)c(=O)n2-c1ccccc1 20408145 MEQGRZNSVHWFEE-UHFFFAOYSA-N 472.501 2.614 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1ccccc1 245257403 ZIWDPPPRFAVMOR-ONTIZHBOSA-N 471.623 2.935 0 50 JFAA O=C1N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1CCc1ccccc1 409413488 BHORTAWNBDQEHD-KLCIVUIPSA-N 476.621 2.961 0 50 JFAA C[C@@H](NC(=O)Nc1ccccc1)C(=O)N1CCn2c(nnc2-c2cncc(Br)c2)C1 1875316495 VAOIXEHEIHHJIU-CYBMUJFWSA-N 470.331 2.655 0 50 JFAA Cn1c(-c2cccc(NS(=O)(=O)c3ccc4c(c3)S(=O)(=O)NC=N4)c2)nc2ccccc21 2325853656 YBWCOTBYSMTQAG-UHFFFAOYSA-N 467.532 2.993 0 50 JFAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccc3[nH]ccc3c2)C1 14540762 BPVVZSRIESHQQK-XMMPIXPASA-N 490.604 2.949 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)CCCc2ccccc2)CC1=O 14542527 RIXMMDBZYJQWMC-XMMPIXPASA-N 482.577 2.837 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3cccc(O)c3)C2)nn1 14969970 JTICEHKJZNWPJA-KNQAVFIVSA-N 483.956 2.598 0 50 JFAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 15022242 HYBOVSJRJVUKAN-TWFFJXMTSA-N 485.418 2.865 0 50 JFAA COc1cc(Cl)c(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)cc1OC 20119083 LHSYCCDJUCJTLD-UHFFFAOYSA-N 459.934 2.573 0 50 JFAA O=C(C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)NCCn1ccc2cc(Br)ccc21 263587936 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COCC(=O)Nc1cc(C(=O)NCCCn2ccnc2)cc2ncn(CCc3ccccc3)c12 12098508 BDOJIHUPXBWRLX-UHFFFAOYSA-N 460.538 2.881 0 50 JFAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H](C)N2CCOCC2)O3)c1 14967465 QOEQVRJIXUSKBM-QRWLVFNGSA-N 458.942 2.934 0 50 JFAA CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1 16346840 YTUWAKISDAZSSY-UHFFFAOYSA-N 494.997 2.999 0 50 JFAA COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCN2CCOCC2)cc1OC 19707772 PYXKDDUPLVOXRU-XLNRJJMWSA-N 467.566 2.622 0 50 JFAA O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@H](NCc1c(F)cccc1F)CC3 23130632 OFXBWHXHLPJFHL-OAHLLOKOSA-N 460.550 2.716 0 50 JFAA C[C@H](NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc2c(c1)OCCO2 229730573 FWVDYFNQWJKEFP-UUOWRZLLSA-N 465.550 2.915 0 50 JFAA CC[C@@H](C)c1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1 229822378 IHQCMEASNXPAQR-JPYJTQIMSA-N 457.596 2.930 0 50 JFAA CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)cn1 2800343 IWRKXQLLBURSTF-VTNHSHOVSA-N 499.596 2.850 0 50 JFAA 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CN(C)S(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(C(=O)NCCCn2ccnc2)c1 14733651 NSVAFKNZHRPEMM-UHFFFAOYSA-N 483.594 2.501 0 50 JFAA COc1ccc(C(=O)N2CC(=O)N(CC(C)C)C[C@H](OCc3ccccc3F)C2)c(OC)n1 14742212 VHVOWERXWQNDFC-SFHVURJKSA-N 459.518 2.764 0 50 JFAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCn1ccc(C)n1)C2)c1ccccc1 14978018 KKTTVJJWHZIRTD-RUZDIDTESA-N 461.566 2.874 0 50 JFAA Cn1c(CCNC(=O)C2(c3ccccc3)CCCCC2)nnc1SCCN1CCOCC1 15072670 MUGPSZIZZVVKAX-UHFFFAOYSA-N 457.644 2.800 0 50 JFAA CS(=O)(=O)Nc1cccc(OCCNC(=O)Cc2cn3cc(Cl)cc(Cl)c3n2)c1 2325850855 JQPUSVQKRMAURV-UHFFFAOYSA-N 457.339 2.750 0 50 JFAA COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CC2=O)cc1 904558 ZWNFATWHMGHTGX-KRWDZBQOSA-N 495.561 2.894 0 50 JFAA COc1cc(C(=O)O)cc(I)c1OCC(=O)NCCc1ccccc1 1123524 KUZJOYBDOYQFEO-UHFFFAOYSA-N 455.248 2.736 0 50 JFAA O=C(COc1ccc(Cl)cc1Cl)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 1177575 NJVQMQPVFSMSMY-UHFFFAOYSA-N 454.335 2.666 0 50 JFAA COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)[C@H]3CCCN(c4ccccn4)C3)CC2=O)c1 14536436 QODSYTBYGNZWQV-ZCYQVOJMSA-N 492.620 2.973 0 50 JFAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1ccc(-n3cccn3)cc1)CC2 14753298 VQQPXCLDYCXOGY-UHFFFAOYSA-N 456.506 2.887 0 50 JFAA CCOC(=O)c1sc(NC(=S)N2CCN(c3ncccn3)CC2)c(C(=O)OCC)c1C 16346126 PWWJIPIZPQWJSX-UHFFFAOYSA-N 463.585 2.719 0 50 JFAA Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)n(N)c1=O 253392976 ODXVKEYEOKKENX-HXJZBFLFSA-N 466.523 2.762 0 50 JFAA CC[C@H](C)[C@@H](NC(=O)CSc1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)o1)C(=O)OC 1875310439 PKXRCAMWMVFDAN-SQWLQELKSA-N 470.592 2.980 0 50 JFAA N=c1nc([C@H]2CCCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)C2)cc[nH]1 1875326551 LEDITCWOGRTCDI-HNNXBMFYSA-N 455.515 2.849 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl 677721 DJJQMHIHEJFLEN-JCAJYURWSA-N 482.945 2.987 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1cccn1-c1cccnc1)C2 14540281 CQYUSFKDMZKILE-UHFFFAOYSA-N 471.565 2.599 0 50 JFAA O=C(NCCN1CCOCC1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14745221 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CCOC(=O)c1ccc(CNC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1 2699817 HHSGBEFVLFHAKG-UHFFFAOYSA-N 461.521 2.576 0 50 JFAA O=C(NCc1nnc2n1CCN(C(=O)c1ccc(N3CCCC3)cc1)CC2)c1cccc(F)c1 12125856 FMMQFBCFCVIMNL-UHFFFAOYSA-N 462.529 2.646 0 50 JFAA O=C(c1cccc(-n2cccn2)c1)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14530623 IPVKURILXUWZNE-UHFFFAOYSA-N 496.571 2.788 0 50 JFAA O=C(NCCCn1ccnc1)c1cc(NCc2ccco2)cc(S(=O)(=O)N2CCCC2)c1 14742757 DNTIBAGARDFMFW-UHFFFAOYSA-N 457.556 2.693 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 15073002 OUSNVSHPBWLWBQ-LJQANCHMSA-N 470.595 2.958 0 50 JFAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1nc3ccccc3[nH]1)CC2 20601114 BKZXSQWADABNRJ-UHFFFAOYSA-N 487.560 2.976 0 50 JFAA CSCC[C@H](NC(=O)CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)c1nnc2ccccn12 252501106 UCOZOMIKXOAYHI-IRXDYDNUSA-N 452.540 2.749 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O 409414761 OCCBPDZKVQFZKW-HJOGWXRNSA-N 484.641 2.669 0 50 JFAA Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)CN1CCCCC1 726483916 ZYQJMNKXMLUIGJ-UHFFFAOYSA-N 475.640 2.553 0 50 JFAA CC(=O)N[C@H](Cc1c[nH]c2c(C)cccc12)C(=O)NS(=O)(=O)c1cnc(C(F)(F)F)c(C)c1 1875351538 ZUPBBKZYGFWHKZ-QGZVFWFLSA-N 482.484 2.751 0 50 JFAA COC(=O)C1CCC(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)(C(=O)OC)CC1 1875360217 BPQUHQLKJGJUDY-UHFFFAOYSA-N 466.943 2.676 0 50 JFAA CCn1cc(Br)c(=O)c(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCCC2)c1 2325823428 SGIJLAVBLLSKIS-INIZCTEOSA-N 464.364 2.600 0 50 JFAA O=C1C[C@H](c2ccccc2)NCCCN(C(=O)CN2CCOc3ccccc3C2)CCCCN1 2356161990 RSRVQQOKGFWMQB-XMMPIXPASA-N 464.610 2.731 0 50 JFAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCCc3nc(C)c4c(n3)CCCC4)c2)s1 12039048 PFKMRMLRMPNXGN-UHFFFAOYSA-N 466.567 2.736 0 50 JFAA Cc1ncc2c(c1CNS(=O)(=O)c1ccsc1)CCN(C(=O)c1cn3ccsc3n1)C2 12078476 SLAFKXQRGFVXRP-UHFFFAOYSA-N 473.605 2.838 0 50 JFAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H](C)N4CCOCC4)c(C)o3)cc2)o1 19745590 KKKAEJGKHPJMGD-MRXNPFEDSA-N 482.537 2.979 0 50 JFAA Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 20608524 CRDVZESLYRVSSO-OAQYLSRUSA-N 459.587 2.879 0 50 JFAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OS(C)(=O)=O 22358585 OMWPDTMGDPSUPY-DHDCSXOGSA-N 481.349 2.566 0 50 JFAA Clc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(-c3ccccc3)c2c1 22828678 ASOLKTASORJPFO-UHFFFAOYSA-N 451.962 2.871 0 50 JFAA CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC)c(OC)c3)N(CC(=O)OC)C2=S)cc1 32116719 ZDIPGTPTKCDPGN-UNOMPAQXSA-N 498.557 2.957 0 50 JFAA Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc4nc(C)sc4c3)CC2)n1 65364080 XMIWJUSACZCDNZ-UHFFFAOYSA-N 458.613 2.814 0 50 JFAA O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(I)cc1 239339022 LPFXUOHNIOBGIC-PXQICXGYSA-N 462.287 2.673 0 50 JFAA CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 252695398 ZJQLADLUZMVDDA-XSLAGTTESA-N 485.647 2.631 0 50 JFAA biogenic CCOCC(=O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952863021 QHDROPYNCZAQPA-AHKZPQOWSA-N 487.560 2.855 0 50 JFAA Cc1cc(C)c2c(CC(=O)N3CCCNC(=O)c4ncccc4OCCNC(=O)CCC3)coc2c1 1857674189 WOQUAZBMRJFFGA-UHFFFAOYSA-N 492.576 2.925 0 50 JFAA Cc1ccc(OCC(=O)NS(=O)(=O)c2c(Cl)nc3sccn23)c2c1[C@H](C)CC2=O 2325866119 AKCURQGLMDHCQE-SNVBAGLBSA-N 453.929 2.931 0 50 JFAA O=C(Nc1ccccc1)c1ccccc1OC[C@@H](O)CN1C(=O)c2ccccc2S1(=O)=O 863050 DGDXBXONKMIQTG-KRWDZBQOSA-N 452.488 2.523 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC 1217140 QVEDJAHMMOYUMC-VZIOXZNFSA-N 494.569 2.824 0 50 JFAA Cc1cc(C)n(CC(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)n1 12148819 MQMPBYHPKRDDLK-UHFFFAOYSA-N 475.524 2.784 0 50 JFAA CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713784 HZNNXPYBOPPXHJ-NRFANRHFSA-N 459.568 2.651 0 50 JFAA COc1cccc(C(=O)N2CCN(C(=O)Cn3cc(NC(=O)CSc4ccccc4)cn3)CC2)c1 14988744 SDNOGIOYGLTUBR-UHFFFAOYSA-N 493.589 2.607 0 50 JFAA O=C(c1ccncc1)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 100176608 QTDPVHSLPPHCBZ-QHCPKHFHSA-N 458.493 2.906 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)NCc2cc(OC)cc(OC)c2)(c2ccccc2C)C1=O 299772252 UGKABINCIUMVLT-SANMLTNESA-N 468.550 2.752 0 50 JFAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(n3c(O)nc4cccnc43)CC2)C1=O 1347744760 CSVQLPYXQIPLSA-HHHXNRCGSA-N 498.543 2.921 0 50 JFAA C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1 1875256808 BXRWJFDRNBGWKZ-LXFBAYGMSA-N 486.572 2.561 0 50 JFAA O=C(O)[C@@H]1CC[C@H]1C(=O)N1CCC(Cc2cn(-c3ccccc3I)nn2)CC1 1875354289 TVFUZXCHEDBESA-HZPDHXFCSA-N 494.333 2.764 0 50 JFAA Cn1c(NC[C@@H]2CCCC23CCN(C(=O)C[C@@](C)(O)c2ccccc2)CC3)cc(O)nc1=O 1875360561 IJXFHDZZXGDKBT-YADARESESA-N 454.571 2.605 0 50 JFAA CNC(=O)CN(C[C@@H]1CCN(S(C)(=O)=O)C1)C(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)o1 1875380466 PUKMYBYDXMPYEZ-KRWDZBQOSA-N 475.611 2.714 0 50 JFAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)c(F)c2)cc1 2386227 MSFRWJFIJLRULC-UHFFFAOYSA-N 479.490 2.691 0 50 JFAA COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 8828478 ZAWYZDBTXMNLQS-UHFFFAOYSA-N 472.567 2.566 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)[C@@H]1CCO[C@H](C(C)C)C1)CC2 14996660 OVCCFRGMALPPMI-XLIONFOSSA-N 487.622 2.684 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1 19720782 AXESEUREIPMIEK-IWGBCORSSA-N 450.491 2.819 0 50 JFAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(Cc2ccc(F)cc2)CC1 20044889 JONSILKEYQVZQM-IBGZPJMESA-N 463.550 2.710 0 50 JFAA CCn1ncc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1C 20214064 GADDLQSHPJUKBC-UHFFFAOYSA-N 460.581 2.759 0 50 JFAA COCCNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(C(=O)OC)cc1 52596024 YVCOXJNJWXOHQP-NQIIRXRSSA-N 468.579 2.847 0 50 JFAA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCCn3ccc4ccc(F)cc43)C2=O)cc1 170625284 LNYDPCADLWSTBL-FQEVSTJZSA-N 452.486 2.806 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@H]3CCCN4CCCC[C@H]34)C2=O)cc1OC 409413850 FKESLNCFQIAMJE-NJDAHSKKSA-N 486.613 2.627 0 50 JFAA CC(C)(C)OC(=O)N1CCCC[C@@H]1CCn1cc(C(=O)Nc2nc3ccc(C(N)=O)cc3[nH]2)nn1 1875353270 NSICNBCPNXTAKV-OAHLLOKOSA-N 482.545 2.685 0 50 JFAA COc1cc(OC)cc(N2CCCN(C(=O)NC3CCN([C@@H]4CCCC[C@H]4O)CC3)CC2)c1 2325828463 HXJSQCIKLLJSRY-DNQXCXABSA-N 460.619 2.693 0 50 JFAA CO[C@@]1(C(=O)N[C@@H](Cc2cc(Br)cc(Br)c2)C(=O)O)CCCOC1 2325876102 KTZQYLYLTMMNON-BBRMVZONSA-N 465.138 2.519 0 50 JFAA O=C(C[S@](=O)CCC(F)(F)F)NC[C@H](NC(=O)[C@@H]1[C@@H]2CCC(F)(F)[C@@H]21)c1ccccc1 2325876277 PBFWIKAHRKWLFE-YYFXEABWSA-N 466.472 2.953 0 50 JFAA CCc1cc2c(NCCCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)ncnc2s1 2325895871 LLDFDPJFBVYMJZ-GOSISDBHSA-N 477.546 2.700 0 50 JFAA COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 2867129 WNJXMGGERYRZRZ-KRWDZBQOSA-N 493.948 2.810 0 50 JFAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)[C@@H]2CC24CCCC4)CC3)c1 11972843 BCYCMUMTLMEEMK-FQEVSTJZSA-N 479.577 2.761 0 50 JFAA C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2 11973923 SKSFETBFEHHLPF-CQSZACIVSA-N 455.465 2.834 0 50 JFAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCC(N4CCSCC4)CC3)CCC(=O)N2)c1 14992428 BILOVUUYHIOUPN-DEOSSOPVSA-N 463.619 2.846 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3cc(C)ccc3C)C2)nn1 14997940 NKPNIWRAQLLTCV-QPPBQGQZSA-N 477.565 2.822 0 50 JFAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc1O2 20731042 QEMWQJYFNRHQIE-UHFFFAOYSA-N 491.588 2.756 0 50 JFAA CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2cccc(C(N)=O)c2)Cc2nc(=N)cc[nH]2)CC1 170620412 KMPSTQODUVUFKA-IBGZPJMESA-N 454.575 2.780 0 50 JFAA CSCC[C@@H](NC(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)c1nnc2ccccn12 223236327 XLMFAHPLEQEDBJ-MSOLQXFVSA-N 466.567 2.541 0 50 JFAA COc1cc(S(=O)(=O)NC(=O)C[C@H](NC(C)=O)c2ccc(F)cc2F)ccc1Br 2325877070 IHDWLBHPFQPIJG-INIZCTEOSA-N 491.310 2.808 0 50 JFAA CC(C)CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)CC(C)C 8596537 UBMLCTPWMRGTJL-UHFFFAOYSA-N 490.670 2.667 0 50 JFAA COc1ccc(CCNC(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1 11813201 MOYOVGBLQYQXHE-UHFFFAOYSA-N 482.606 2.926 0 50 JFAA COCCNC(=O)c1cn(CCC(C)C)cc(C(=O)NCc2cc(F)c(F)c(F)c2)c1=O 11872490 FMZAKMFORLBTSX-UHFFFAOYSA-N 453.461 2.618 0 50 JFAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12124153 SVVCYKDSXMABFL-ZJSXRUAMSA-N 470.541 2.920 0 50 JFAA COc1ccc(-c2cc(C(=O)N3CC(=O)N(Cc4cccnc4)C[C@@H](OCC4CC4)C3)[nH]n2)cc1 14532082 STYLIQIDPIASPE-JOCHJYFZSA-N 475.549 2.760 0 50 JFAA COC(=O)c1ccc(CNC(=O)CC[C@@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)cc1 15007589 FHXAGXJTNGEUKR-VWLOTQADSA-N 454.523 2.778 0 50 JFAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc(C(C)C)cc1)c(=O)n2C 20550316 UVZJZNMVWGSJBW-UHFFFAOYSA-N 450.495 2.521 0 50 JFAA CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 22930416 YZWQPKKPACWAMW-JOCHJYFZSA-N 493.560 2.822 0 50 JFAA biogenic CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c3ccc(C)c2C)cc1 253382834 JKOSDNYQCOIACX-KTYKWIDISA-N 451.523 2.625 0 50 JFAA Cc1ccc(-c2nnc(N3CCC(S(C)(=O)=O)CC3)n2CCCc2nnc(C)s2)o1 1289576676 IHFGLIKEHCOJCE-UHFFFAOYSA-N 450.590 2.653 0 50 JFAA CN1CCN(c2cc(N3CCC[C@@]4(CCc5cnc(-c6ccccc6)nc54)C3)nc(N)n2)CC1 1704338960 AEPZQIDXQDFQRF-AREMUKBSSA-N 456.598 2.752 0 50 JFAA CC(=O)c1cc(CC(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cs1 1875240978 MFAMUFVKFMNDMI-NRFANRHFSA-N 469.607 2.912 0 50 JFAA Cc1c(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)[nH]c2c1C(=O)CCC2 1875241874 JQBYLLMFWPBOFI-HXUWFJFHSA-N 478.593 2.875 0 50 JFAA C[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)[C@@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O 1875321973 DGOGHDKFTUWLPE-KPZWWZAWSA-N 467.913 2.666 0 50 JFAA Cn1nc(C(F)F)c2cc(C(=O)Nc3n[nH]c(N4CCN(C(=O)OC(C)(C)C)CC4)n3)sc21 1875332281 OGTWTYYYITVVEM-UHFFFAOYSA-N 482.517 3.000 0 50 JFAA COc1ccc([C@@H](CC(=O)NCCCN2CCCCCC2=O)c2c(O)nc3ccccn3c2=O)cc1 2049512038 PIEVVRBHYAUQKT-OAQYLSRUSA-N 492.576 2.840 0 50 JFAA COC(=O)[C@]1(NC(=O)[C@@H](C)n2cc(-c3cccc4ncccc34)nn2)COc2ccccc2C1 2325853471 QIIOURFYQKBWHS-PUAOIOHZSA-N 457.490 2.717 0 50 JFAA COc1cc(CNC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)cc(OC)c1 12038588 SFEDACICMUPURQ-GOSISDBHSA-N 498.605 2.892 0 50 JFAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)c1cc3ccccc3o1)CC2 12048974 PFQDLHGBMAENDI-DYESRHJHSA-N 451.527 2.573 0 50 JFAA CC(=O)N1CCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)CCC4CCCCC4)nc3C2)CC1 12098970 BJTDTASQJOYAAP-KRWDZBQOSA-N 460.600 2.878 0 50 JFAA CN1CCN(CCNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1 19224774 BWEDBXHFKZLBJN-UHFFFAOYSA-N 450.627 2.750 0 50 JFAA COc1ccc(Cn2c(=O)c3ccccc3n(CCNC[C@@H]3COc4ccccc4O3)c2=O)cc1 25578926 MHLOGGRMOVAXNR-OAQYLSRUSA-N 473.529 2.650 0 50 JFAA COc1cc(NC(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc(OC)c1OC 72139187 LSCUNQNDPOGAAW-UHFFFAOYSA-N 456.547 2.765 0 50 JFAA O=C1[C@@H]2C(C(=O)C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)=NN[C@H]2C(=O)N1c1cccc(F)c1 245239717 AALUWDMKNUWDCE-KVTHBXHKSA-N 474.330 2.946 0 50 JFAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2ccc(OCCc3ccc(OC)cc3)c(OC)c2)c1O 253623889 SAKHPZCQCIZPCX-GOSISDBHSA-N 496.516 2.925 0 50 JFAA biogenic Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1ccc2c(c1)CCCO2 1857711018 XJRRVKWSZXIUPR-FCHUYYIVSA-N 477.561 2.622 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 659622 RQQGGPAHTWASFP-JKALPCAWSA-N 470.572 2.877 0 50 JFAA COc1ccc(CCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 2881588 RWAQHOXQKHWSNZ-UHFFFAOYSA-N 455.374 2.891 0 50 JFAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(C)o3)CC2)C1=O 11786328 LPKXCTALQSAUFA-RUZDIDTESA-N 455.555 2.988 0 50 JFAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(c3cccc(C)n3)CC2)c1=O 12454147 YWYIUGCRCRXTDV-UHFFFAOYSA-N 465.598 2.844 0 50 JFAA CC(C)Oc1ccc(CN2CCc3nnc([C@@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1 257371866 DMMYELZQRBGWSE-REWPJTCUSA-N 455.603 2.973 0 50 JFAA CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](Cc4occc4[C@@]3(C)O)[C@@]12C 1772820293 ZMDJQZBKCANBDV-NLQGBLQBSA-N 492.565 2.642 0 50 JFAA Cc1cccc(-c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4-c4nn[nH]n4)CC3)c2)c1 2325871265 FPYFLBXPOOCSKU-UHFFFAOYSA-N 488.573 2.989 0 50 JFAA COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(F)c1F 2881457 QDBHYARFYBHNTA-UHFFFAOYSA-N 461.437 2.586 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1OC 2972481 ZRYAYEISSCBMRC-FNGUVFISSA-N 478.526 2.505 0 50 JFAA COc1ccccc1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O 8597055 AAKKXHOIZBYKOX-UHFFFAOYSA-N 483.590 2.898 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N2CCC([C@H](O)Cc3ccccc3)CC2)(c2ccccc2C)C1=O 11881160 POXYTOJGKSDDSP-IRPSRAIASA-N 492.616 2.870 0 50 JFAA O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2CCC(N3CCC(O)CC3)CC2)[nH]c1=O 11911117 STJCOAWIOWSHMC-RUZDIDTESA-N 464.610 2.603 0 50 JFAA CCCc1cc(C(=O)N2CC(=O)N(Cc3csc(C)n3)C[C@@H](OCc3ccccn3)C2)no1 14533332 BLGQNXZXMHDWGY-HXUWFJFHSA-N 469.567 2.857 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)[C@@H]1CCCCCN1C)C2 14740856 NQQDABICRYMSGI-DEOSSOPVSA-N 478.641 2.625 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1cccnc1 245255840 LRBYWGVPXQDNPR-LNLFQRSKSA-N 493.029 2.641 0 50 JFAA COc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(OC)cc5)c(CO)c4c3=O)n2)cc1 263618604 UPODLGBARXDGAT-UHFFFAOYSA-N 459.462 2.771 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(c2ccccc2OC)C1=O 11975310 NAGWETQYSZTQBR-RBTNQOKQSA-N 492.572 2.850 0 50 JFAA CCOC(=O)[C@H]1CCCCN1C(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 12190560 KOMGYPJRKIFAJF-OAQYLSRUSA-N 451.523 2.671 0 50 JFAA CCc1ccc(CN2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccc(OC)cc2)cc1 12218126 BHVUVPHANSWQHT-URXFXBBRSA-N 477.565 2.768 0 50 JFAA Cc1noc(C)c1CO[C@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC(=O)N(CC(C)C)C1 14540039 OSQRGXXSJHJKEH-QHCPKHFHSA-N 495.624 2.975 0 50 JFAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCC3(N4CCOCC4)CCCCC3)c2)s1 19742984 PIAMBFSGTMDKBH-UHFFFAOYSA-N 473.599 2.551 0 50 JFAA O=C(NCc1cccs1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 263619136 XDSTXNDEAYMMTA-FQEVSTJZSA-N 469.542 2.919 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)C2=O)cc1OC 409413853 FKESLNCFQIAMJE-NJYVYQBISA-N 486.613 2.627 0 50 JFAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O 409414762 OCCBPDZKVQFZKW-KMDXXIMOSA-N 484.641 2.669 0 50 JFAA biogenic C[C@H](Cn1cc(C2(c3ccccc3)CC2)nn1)NC(=O)Cc1csc(N2CCCC2=O)n1 1875354535 HRMCTCAUTAQPLY-MRXNPFEDSA-N 450.568 2.689 0 50 JFAA CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 4196019 IFBWJDNNPUZPIV-HXUWFJFHSA-N 472.567 2.950 0 50 JFAA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc1)C2=O 6041314 CSYCGFHBFKVIJQ-UHFFFAOYSA-N 456.366 2.684 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2cccc(OC)c2)C1=O 11787681 MARYWNSSVPDIMU-RBJSKKJNSA-N 494.588 2.936 0 50 JFAA Cc1nc(CCNC(=O)COc2ccc(N(C)Cc3ccc(F)cc3)nn2)nc2c1CCCC2 12052199 UEQUEDRKAFESDM-UHFFFAOYSA-N 464.545 2.967 0 50 JFAA CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)N[C@@H]1c1cnn(CC)c1 13960555 CHRVZWDQQXWMNT-CQSZACIVSA-N 456.450 2.675 0 50 JFAA CN1CCCCC[C@H]1C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14531360 DJWZLOYBWOVAHH-VWLOTQADSA-N 493.652 2.747 0 50 JFAA CCOC(=O)N1CCC(N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)CC1 14540953 CDXKJFIVXZJPMG-XMMPIXPASA-N 473.614 2.764 0 50 JFAA CSc1ccccc1C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1 14743781 GDHKCBQJTLPLEW-UHFFFAOYSA-N 477.590 2.719 0 50 JFAA CC[C@@H]1CN(CCC(=O)NC[C@H](c2cccnc2)N2CCOCC2)Cc2cc(OC)ccc2O1 14997033 YDSYREAEVCCSMA-ISKFKSNPSA-N 468.598 2.643 0 50 JFAA COC(=O)C1=C(CSc2nnnn2-c2ccccc2)NC(=O)N[C@H]1c1cc(C)ccc1C 16448304 QQQFKEHBDIAHPB-IBGZPJMESA-N 450.524 2.852 0 50 JFAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(NCc3cccc(-n4cccn4)c3)CC2)cc1 20138328 YGXINFVBJGOGRL-UHFFFAOYSA-N 488.636 2.693 0 50 JFAA CC(C)(C)c1ccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCCc2nc3ccccc3[nH]2)cc1 674407611 KEZYHIVLYAPJIV-OAQYLSRUSA-N 484.622 2.752 0 50 JFAA CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc(O)cc3)CC2)cc1 1875312412 BGINOHNHRJHXPR-LFYBBSHMSA-N 457.552 2.533 0 50 JFAA CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC2 1062067 QGUILUBMYRTGNX-UHFFFAOYSA-N 478.592 2.995 0 50 JFAA CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2833957 BTOPLEUVULIKEX-KRWDZBQOSA-N 480.336 2.592 0 50 JFAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1 3202693 DYSKJEHQMVZZTP-CJNGLKHVSA-N 463.770 2.816 0 50 JFAA biogenic O=C(CN1C(=O)CSC1=O)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 12165495 FFUOZFYYJWDSBZ-UHFFFAOYSA-N 498.580 2.564 0 50 JFAA COC(=O)c1cc(CNC(=O)c2cn3ccsc3n2)cc(NC(=O)Cc2cscn2)c1 12246492 FLNMVLZBLZOJLY-UHFFFAOYSA-N 455.521 2.750 0 50 JFAA CCS(=O)(=O)N1CCN(C(=O)c2cc3nccc(-c4cc(Cl)cc(Cl)c4)n3n2)CC1 13644711 QGJZMOKWKZIMTO-UHFFFAOYSA-N 468.366 2.811 0 50 JFAA CC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)c2ccc(N3CCN(C)CC3)cc2)CC1=O 14743524 DVSZXMHYJXPZJQ-AREMUKBSSA-N 478.637 2.964 0 50 JFAA O=C(Cc1cccc(F)c1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 14889625 QQSDAJVWUJKWOZ-FNZWTVRRSA-N 498.530 2.767 0 50 JFAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC1(N3CCOCC3)CCCCCC1)C2 23192018 HQQQQYVWGBJGLS-OAQYLSRUSA-N 489.730 2.964 0 50 JFAA Cc1cc(F)ccc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F 34997404 ORVNHOYNEHYKJG-UHFFFAOYSA-N 456.424 2.939 0 50 JFAA investigational Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 72441897 HMQQEFGHZPPYBA-UHFFFAOYSA-N 455.506 2.915 0 50 JFAA CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 252693805 FPGCWHRLVNLPSA-QQXKLLMISA-N 467.607 2.924 0 50 JFAA biogenic Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCNC(=O)C3)c21 299764907 WFFFHKHRHOZWPS-IBGZPJMESA-N 453.543 2.516 0 50 JFAA CC(C)Oc1ccc(-c2cc(C(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n[nH]2)cc1 888090500 DMEQPEOXIRKIFH-QUCCMNQESA-N 461.566 2.875 0 50 JFAA O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)[C@@H]1CCCCN1C(=O)c1ccccc1 2325716897 KTNQBRQWPYYGSN-DEOSSOPVSA-N 491.588 2.504 0 50 JFAA C[C@H]1Cc2cc(-c3cn(C)nn3)ccc2N1Cc1ccoc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899385 ARWGQQAAOUBVDZ-HNNXBMFYSA-N 492.561 2.926 0 50 JFAA CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 797248 CXMFMOFDVKZKCP-UHFFFAOYSA-N 452.916 2.790 0 50 JFAA CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 1155182 MQQPGLGXHYFLMC-UHFFFAOYSA-N 458.496 2.946 0 50 JFAA Cc1ccc2nc(CNC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC(C)C)c3=O)cn2c1 12151321 YYBGUQBVQCPZNR-UHFFFAOYSA-N 457.534 2.921 0 50 JFAA CN1CCCC[C@H]1C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12152032 SZQHJLSUXTTZLS-NVQXNPDNSA-N 495.649 2.856 0 50 JFAA CCCc1c(C(=O)N2CCN(C(=O)OCC)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 12154578 WMUIWNPRKJTNRX-UHFFFAOYSA-N 469.538 2.801 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(COC)o1)CC2 14733689 UVGWFMXJSVTKHG-UHFFFAOYSA-N 456.543 2.657 0 50 JFAA O=CN1CCCN([C@@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)CC1 14994308 DUOOCFTVQVSGRH-LJQANCHMSA-N 454.571 2.861 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 36254155 LRRLEACWNFCCPE-UHFFFAOYSA-N 457.474 2.839 0 50 JFAA CC(C)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]2c1cccnc1 238881715 BDHMULYMCDXLER-WIIFLOQGSA-N 499.614 2.804 0 50 JFAA COC(=O)c1cn([C@H](CCSC)c2nc(-c3ccc(OC)cc3)no2)cc2c(=O)[nH]nc1-2 263587690 KDLCASPFJBWRDG-MRXNPFEDSA-N 455.496 2.864 0 50 JFAA CCc1nnc(N2CCCN(C(=O)Cc3cccc(F)c3)CC2)n1CCn1cc(Cl)cn1 1763068679 VJOCVXCQSXWZMM-UHFFFAOYSA-N 459.957 2.811 0 50 JFAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(N3CCOCC3)cc2)CCCN1 1875240296 PWCLIZKAGBKYKN-QHCPKHFHSA-N 492.620 2.556 0 50 JFAA Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nccs1 2873654 YJYALNOZRJKLSG-UHFFFAOYSA-N 467.374 2.695 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@@H]1c1ccc(Br)cc1 6353939 VXPAYJCYYFOTAI-LYPXWFNGSA-N 484.375 2.956 0 50 JFAA CCCc1cc(C(=O)N2CCC([C@@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)n(C)n1 11788588 BWSDYQVOAUILPE-RUZDIDTESA-N 451.571 2.826 0 50 JFAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1ccc(Cl)cc1)CC2 12246823 PWEGZFPUQJKNSI-UHFFFAOYSA-N 467.909 2.961 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)CCCc2ccccc2)CC1=O 14542528 RIXMMDBZYJQWMC-DEOSSOPVSA-N 482.577 2.837 0 50 JFAA CC(=O)c1ccc(OCC(=O)NCc2nc(-c3ccccc3NS(=O)(=O)N(C)C)oc2C)cc1 15007256 QYSUKKTUGUTSEL-UHFFFAOYSA-N 486.550 2.766 0 50 JFAA CCOC(=O)[C@H]1CCCN(C2CCN(C(=O)CN3Cc4ccc(OC)cc4O[C@@H](C)C3)CC2)C1 216131723 VKLYJLZPMSJQKT-FPOVZHCZSA-N 473.614 2.544 0 50 JFAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2cc(C=O)c3ccccc32)C[C@H]2CCCO2)cc1 239296775 DHDBMVCEOQCOQZ-LEWJYISDSA-N 456.564 2.993 0 50 JFAA CSCC[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 245226118 IPHORCMKDDWGJP-VCPDGQGSSA-N 453.560 2.976 0 50 JFAA COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1)c1c(O)cc(C)n(C)c1=O 824134599 RSSUHZHITJVXLC-KRWDZBQOSA-N 483.473 2.928 0 50 JFAA biogenic Cc1nc(C2CC2)ncc1C(=O)N[C@H](C[C@H]1CCCO1)c1cn(Cc2ccc(C(=O)O)o2)nn1 1875356698 VIRHWEUULXWXKP-CRAIPNDOSA-N 466.498 2.634 0 50 JFAA Nc1c(-c2noc(-c3cccc(CN4CCS(=O)(=O)CC4)c3)n2)cnn1-c1ccccc1F 2325776675 KKMFSKPFGKBRPY-UHFFFAOYSA-N 468.514 2.541 0 50 JFAA C[C@@H]1Cc2cc(C(=O)O)ccc2N1Cc1ccoc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899687 RFMUBOHPPZMNTG-CYBMUJFWSA-N 455.492 2.829 0 50 JFAA COc1cc(O)ccc1CN1CCc2nnc([C@@H](NC(=O)c3ccccn3)C(C)C)n2CC1 12204667 PYAFLZCLSNQTJB-QFIPXVFZSA-N 450.543 2.573 0 50 JFAA O=C(c1cnc2ccccn2c1=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1 14531898 MXEOPLBMLJFJSA-QFIPXVFZSA-N 474.561 2.897 0 50 JFAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)C2CCN(C)CC2)CC1=O 14755091 PMISPLGFPGUKGG-HXUWFJFHSA-N 471.520 2.891 0 50 JFAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1cc(F)cc(F)c1)CC2 14881666 TZZHAWCEKFASLC-UHFFFAOYSA-N 497.498 2.557 0 50 JFAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccccc2)cc1 15798987 UUTDIFBMUGQHKU-IBGZPJMESA-N 454.552 2.967 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)Cc2c(F)cc(F)cc2F)CCO3)CC1 19742123 NXSXFBXDMLJOSY-UHFFFAOYSA-N 461.484 2.732 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 33922229 DFCIABYLQODMIR-XOYGFPHKSA-N 492.553 2.732 0 50 JFAA O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 238937226 ULXXPRBPEMHEDN-XUTJKUGGSA-N 489.576 2.671 0 50 JFAA CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nnc([C@H]3CCCO3)s2)cc1 1875309094 QZHDYUTWXCLEQQ-IAGOWNOFSA-N 464.569 2.774 0 50 JFAA Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 633922 LLVLFPAARFZTSA-UHFFFAOYSA-N 478.622 2.537 0 50 JFAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)c(Cl)c4)CC3)nc21 1051885 RFUNJBCEQZLTGZ-UHFFFAOYSA-N 490.948 2.821 0 50 JFAA COc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl 1075851 PDGROHQOQJXDPU-UHFFFAOYSA-N 492.964 2.913 0 50 JFAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2nccs2)cc1OC 1115250 UCJOXWDBQMLOGN-KRWDZBQOSA-N 459.549 2.915 0 50 JFAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3ccncc3)CC2)C1=O 19229012 KEEVPTDKYRIGRU-UHFFFAOYSA-N 452.555 2.578 0 50 JFAA C[C@]1(C2CCN(C(=O)[C@@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 19744171 XRRYIIXOODGWNZ-RBJSKKJNSA-N 496.652 2.842 0 50 JFAA O=C(CCOc1ccc(Cl)cc1)N1CCO[C@@H](Cn2cc([C@@H](O)Cc3ccccc3)nn2)C1 1875333790 LUHPOMOZNGJQIQ-GGAORHGYSA-N 470.957 2.904 0 50 JFAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc4c3OCCO4)C2)cc1 1123805 GKIAEWKTXYXHNG-OAHLLOKOSA-N 475.523 2.676 0 50 JFAA CC(C)Cc1ccc(C(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)CN(C)C)n3CC2)cc1 12098498 HWKUDELMGMXAPZ-QFIPXVFZSA-N 468.646 2.940 0 50 JFAA CSc1ccccc1C(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1 14532967 UIMYPCKSDJKRKW-IBGZPJMESA-N 459.612 2.501 0 50 JFAA COC(=O)C1=C(O)c2cc(OC)c(OC)cc2[C@H](c2ccccc2)C(C(=O)OC)=C1C(=O)OC 19865641 GTNBIRWHMNTAFZ-SFHVURJKSA-N 468.458 2.934 0 50 JFAA CN1CCN(S(=O)(=O)Cc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)CC1 67612909 HTHLGRZZHLCDRZ-UHFFFAOYSA-N 455.624 2.859 0 50 JFAA CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 116008537 KBDDHSXZOLZZGF-GJZGRUSLSA-N 488.578 2.693 0 50 JFAA in-vitro CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCN(C)[C@@H]2CCCC[C@H]12 248097674 DFHQULLQMGVPFE-ZTFGCOKTSA-N 457.040 2.649 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccc(C)c4)C(=O)C3)CCC(=O)N2)c(F)c1 299762783 XWVKMJMADDKWQY-MHZLTWQESA-N 481.568 2.985 0 50 JFAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)[C@@H](c2cccnc2)N2CCOCC2)C3)n1 299785754 RTLHQTLGOJIODF-NTKDMRAZSA-N 477.540 2.788 0 50 JFAA COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@H]1CCCN(c2ncccn2)C1 1875256449 CMZJSCDAFGYCOR-INIZCTEOSA-N 465.476 2.826 0 50 JFAA O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)NC[C@@H](O)c2ccc(Cl)c(Cl)c2)cc1 1875326590 MTMHWOXGSZIFOG-QGZVFWFLSA-N 494.335 2.729 0 50 JFAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Cl 869401 VKSFMGGKPNVBGP-UHFFFAOYSA-N 486.015 2.919 0 50 JFAA COc1ccc(CCNC(=O)Cn2cnc3sc(C(=O)OC(C)C)c(C)c3c2=O)cc1OC 958753 GNXHUFKQZQDGNN-UHFFFAOYSA-N 473.551 2.708 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1C 2891199 SRMUUTGTBYIXDU-UHFFFAOYSA-N 475.586 2.892 0 50 JFAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(OC)cc1)CC2 14541595 SEUPTCIBZOGSEM-UHFFFAOYSA-N 452.555 2.926 0 50 JFAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 14992923 MURHPCRLKJEZKO-HXUWFJFHSA-N 463.582 2.518 0 50 JFAA CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 16475148 MMXTUNRZRJFWTP-UHFFFAOYSA-N 459.568 2.541 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3nc4ccccc4s3)C2=O)cc1OC 170625619 QXLFWLKZCIPJCD-HNNXBMFYSA-N 454.508 2.805 0 50 JFAA C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 252694042 HLXFYZFPHKLXIS-NTLWEQJWSA-N 487.597 2.860 0 50 JFAA biogenic O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1 1772492632 HRSBCHLMMMMNQD-LJQANCHMSA-N 457.494 2.541 0 50 JFAA CCc1ncc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)[nH]1 1857705246 ZIZLECORJLZXSM-IBGZPJMESA-N 460.600 2.759 0 50 JFAA Cc1cc(=O)c(C(=O)N2CC[C@@](CN)(C3CCOCC3)C2)nn1-c1ccccc1C(F)(F)F 1875316001 QCDHKOWMYLOMAC-QFIPXVFZSA-N 464.488 2.777 0 50 JFAA Cc1nc(CO)sc1-c1nc(Cc2cccc(Br)c2)nn1CCN1CCOCC1 1875346986 GNTZXBVZQQMJRU-UHFFFAOYSA-N 478.416 2.888 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 2665725 PUOCVTLCZMUMBR-RZXXJPOTSA-N 498.582 2.712 0 50 JFAA O=C(c1cn(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nn1)N1CCCC1 11963692 ZUMUTKUEBRABSN-UHFFFAOYSA-N 457.478 2.559 0 50 JFAA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 12383982 MCQMBKLHKNWYFU-SFHVURJKSA-N 494.621 2.756 0 50 JFAA CC(C)NS(=O)(=O)c1cc(NCC2CCCCC2)cc(C(=O)N[C@H]2CCCCNC2=O)c1 14530979 XIOBCOVDZWDZFS-NRFANRHFSA-N 464.632 2.764 0 50 JFAA CC(C)CN1C[C@H](OCc2ccccn2)CN(Cc2ccc(Sc3nncn3C)o2)CC1=O 14740422 MXVMZCIJDNJUQB-HXUWFJFHSA-N 470.599 2.840 0 50 JFAA COc1ccc(OC)c(CC(=O)N2CCC3(CC[C@@H](CNC(=O)c4ccccn4)O3)CC2)c1 14966342 TXXUEPUXWPQVSK-FQEVSTJZSA-N 453.539 2.612 0 50 JFAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 16213463 KMQQZJPRBAPSPB-WQRHYEAKSA-N 461.521 2.950 0 50 JFAA CCOC(=O)[C@H](C)Oc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 16382720 SKOLNGBDWNMEHQ-BONVTDFDSA-N 487.372 2.754 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 16711743 MRPDZLSJQJKXOG-UBXANZILSA-N 480.517 2.724 0 50 JFAA COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3nc[nH]c32)cc(Br)c1OCc1ccccn1 21146882 NTPRRGGLUNZPLV-WBVHZDCISA-N 459.300 2.843 0 50 JFAA CC(C)C[C@H](NC(=O)C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn12 223222129 GRSOMXARCCNTNO-LEWJYISDSA-N 487.564 2.967 0 50 JFAA 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]2c1ccccc1 247423516 RWVOQWRAWNRIMW-GDFRKDOYSA-N 470.572 2.775 0 50 JFAA CC(=O)O[C@@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(C)=O 334161007 QTSZWYOTKCLXFE-RWNMKMRESA-N 470.474 2.971 0 50 JFAA CC(C)(C)OC(=O)N(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O 498045774 CLKAHJHQBJTVBV-UHFFFAOYSA-N 463.490 2.816 0 50 JFAA C[C@@H](NC(=O)CNS(=O)(=O)c1c[nH]c2ncccc12)c1cccc(NC(=O)c2ccccc2)c1 498574268 XVDHQONOGVKZFS-MRXNPFEDSA-N 477.546 2.971 0 50 JFAA CSCCCCC(=O)N1CCC[C@@H](CS(=O)(=O)NC(=O)CCc2c(C)noc2Cl)C1 1875342150 ACTHVPNXFWPKJW-OAHLLOKOSA-N 480.052 2.787 0 50 JFAA CCc1c(C(=O)N2CCCC[C@@H]2CCc2cn(C3(C(=O)O)CC3)nn2)cnn1-c1ccccn1 1875355746 OXKJTHFNEZHEFZ-GOSISDBHSA-N 463.542 2.622 0 50 JFAA COc1cc(C(=O)N[C@H](C)C(=O)Nc2nnc(Cc3ccsc3)s2)cc(OC)c1OC 2325853987 JYUAHUDSZBMKNW-LLVKDONJSA-N 462.553 2.973 0 50 JFAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 1144993 WQCVPPIDRWDCHC-OAHLLOKOSA-N 463.556 2.637 0 50 JFAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 3202696 DYSKJEHQMVZZTP-CZUORRHYSA-N 463.770 2.816 0 50 JFAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 6488721 VLRJIWVZYAZJKR-VOSMRYOYSA-N 464.543 2.816 0 50 JFAA COc1cccc(-n2cc(CN(C)C(=O)C[C@]3(c4ccccc4OC)CC(=O)N(C)C3=O)cn2)c1 11880282 YCDFUSAZPMEUOP-AREMUKBSSA-N 476.533 2.565 0 50 JFAA Cc1cccc(CC(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c1 12242984 XESCXQQRZTUOJO-CUNXSJBXSA-N 476.577 2.797 0 50 JFAA CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2 14754178 KEDCEJPFUOGXGU-UHFFFAOYSA-N 461.566 2.918 0 50 JFAA COCCNC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 14882236 SAEZPKIBEGCQOE-UKILVPOCSA-N 483.632 2.776 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4csc(C)n4)CC3)CCC(=O)N2)cc1OC 14989724 JGCFBRNRVVQQHU-VWLOTQADSA-N 486.638 2.785 0 50 JFAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ncccn2)CC1 14992021 AYSGHUAKZVMURV-FQEVSTJZSA-N 460.575 2.663 0 50 JFAA Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 20472241 UGJCGCGBMIYVEG-UHFFFAOYSA-N 459.612 2.653 0 50 JFAA O=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCN(c3ccccc3F)CC2)c1 20599791 SCWVAFXHIZTJQU-UHFFFAOYSA-N 463.513 2.973 0 50 JFAA COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(O)cc(C)n(CC(=O)O)c1=O 217795100 VVUATLYCGRZVBN-OAHLLOKOSA-N 455.419 2.600 0 50 JFAA biogenic Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3ccccc3F)CC2)cc1 245313070 ZLXBGTXZYQGBNQ-IYARVYRRSA-N 461.559 2.974 0 50 JFAA COc1ccc(-c2nn3ccn(Cc4nc(Cc5ccc(C)cc5)no4)c(=O)c3c2CO)cc1 263617829 PXPLUHIGGJSBMR-UHFFFAOYSA-N 457.490 2.994 0 50 JFAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)C1CCN(c2ccc(O)nn2)CC1 1775968410 DQPGFSWTDUFXNR-QFIPXVFZSA-N 471.561 2.955 0 50 JFAA CC(C)n1nnnc1-c1ccc(NC(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)cc1F 1875328177 DAQIXUQCQXJKJI-UHFFFAOYSA-N 472.546 2.543 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)C[C@@H]2CCCCO2)c2c(c1)nc(-c1ccncc1)n2C 11785043 ALIJFFQHIRDMLU-SFHVURJKSA-N 451.527 2.861 0 50 JFAA CCCc1cc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)n(C)n1 14747197 OJEUBFVIBPDYHG-UHFFFAOYSA-N 481.626 2.906 0 50 JFAA O=C(NCCc1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2)[C@@H]1CCCO1 19740767 CCGQDTGWKLMDGS-DEOSSOPVSA-N 475.593 2.753 0 50 JFAA CN1Cc2ccccc2C[C@H]1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)Nc1cccc(N2CCNC2=O)c1 39372076 AQTDKFKEJHCTNB-RPWUZVMVSA-N 487.604 2.840 0 50 JFAA Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 61921240 ZMYQZWRRRBNCGA-UHFFFAOYSA-N 496.974 2.597 0 50 JFAA COc1cc(NC(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc(OC)c1OC 64800105 ZTHHSCTXHVPPKN-UHFFFAOYSA-N 456.547 2.765 0 50 JFAA COC(=O)CNc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC 84597147 XQGFPRPZKFBYNA-CMDGGOBGSA-N 465.524 2.892 0 50 JFAA COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@H]54)[C@H]23)cc1OC 245256812 TVMGXNWVTCMLQN-HDKZVQQZSA-N 476.485 2.804 0 50 JFAA COc1ccc(CCN2C[C@@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1OC 253398357 CBTONCXVHJOHKF-FDFHNCONSA-N 457.615 2.818 0 50 JFAA CO[C@@H]1C[C@H]2CN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)Cc3cccnc3N2C1 2325757659 FTMBJAKUSCGQCJ-JWZKTCGFSA-N 499.571 2.638 0 50 JFAA NC(=O)c1cn(CCN2CCN(C3=Nc4ccccc4Oc4ccc(Cl)cc43)CC2)nn1 2325901442 GJMXJPXUSBUMRH-UHFFFAOYSA-N 451.918 2.532 0 50 JFAA COc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1 1196813 MSODERGDYDLVIK-UHFFFAOYSA-N 455.330 2.731 0 50 JFAA O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCCc1ccc(Cl)cc1 8588728 FLUOKSJCAYZPQU-UHFFFAOYSA-N 457.335 2.847 0 50 JFAA COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cccc(N4CCNC4=O)c2)C3)nc1 11979453 XMEZQQMPVQESOM-HXUWFJFHSA-N 472.501 2.798 0 50 JFAA CC[C@]1(C2CCN(Cc3cccnc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11995993 KHUGRVALUZZFCY-CJFMBICVSA-N 450.539 2.834 0 50 JFAA CCOC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 12184074 BUXWOTCLTXCXPZ-RLWLMLJZSA-N 463.534 2.613 0 50 JFAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(=O)oc3ccc(OCC)cc13)c(=O)n2C 12412306 ADRRRPCFISANLS-UHFFFAOYSA-N 491.500 2.703 0 50 JFAA biogenic,in-vitro COC(=O)c1sc2ncn3nc(C45C[C@@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc3c2c1C 13642877 QLNCHSUAFLQPTO-GWEVUABKSA-N 450.528 2.668 0 50 JFAA O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(Cc2c(F)cccc2F)CC3)CCN1 14535511 BPNQWJLPRMQECI-UHFFFAOYSA-N 493.558 2.924 0 50 JFAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2csc(C)n2)C3)cc1 14747533 GZIMNRFJKVOGTR-UHFFFAOYSA-N 465.579 2.990 0 50 JFAA C[C@@H](Cc1ccsc1)NC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 14998429 VHFGMGYJCAOAJT-FQEVSTJZSA-N 456.656 3.000 0 50 JFAA Cc1nccn1-c1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ncn1 67602219 WSJLVBPVFLHFFA-UHFFFAOYSA-N 452.462 2.500 0 50 JFAA COc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)c(C)cc1C 231430778 ZCEMSNKBRGQZFR-UHFFFAOYSA-N 482.624 2.633 0 50 JFAA CC(C)[C@H](C(=O)O[C@@H]1CSC[C@H]1NC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 248216745 GNFTWFDTLCIULL-VAMGGRTRSA-N 452.532 2.764 0 50 JFAA CCOC(=O)C(C)(C)c1csc(NC(=O)N2CCC(Oc3ccnc(C(N)=O)c3)CC2)n1 1875316326 JDWWDUMXNDUEBX-UHFFFAOYSA-N 461.544 2.553 0 50 JFAA O=C(NCc1ccc(CNC(=O)c2cccc3nonc23)cc1)c1ccc(-n2cnnc2)cc1 1875336384 YPTNCMUZQOPARX-UHFFFAOYSA-N 453.462 2.664 0 50 JFAA CCCn1c(=O)nc(O)c2c(C(=O)N[C@@H]3CCN(c4ccccn4)C3)cc(-c3ccccc3)nc21 2325874667 WQQKIKNAVLUNMV-GOSISDBHSA-N 470.533 2.978 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 1195644 ZKGQOJKCEWLKIE-IYMWYRQMSA-N 478.526 2.536 0 50 JFAA COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccncc2)cc1 9304616 QJOZDYZVNYLMGV-HXUWFJFHSA-N 475.530 2.766 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(CC2CCC2)C[C@H]2CCCO2)(c2ccccc2F)C1=O 11786513 NSPCUPMINRDDJR-CLOONOSVSA-N 460.546 2.667 0 50 JFAA C[C@]1(C2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11871116 STKRRAYJFVUXSR-SQJMNOBHSA-N 467.497 2.715 0 50 JFAA COCC(=O)Nc1cc(C(=O)N(C)CCc2cnn(C)c2)cc2ncn(CCc3ccccc3)c12 11912839 GWZVNFVWOHZOST-UHFFFAOYSA-N 474.565 2.912 0 50 JFAA Cc1nc(N2CCC[C@H](C(=O)N(C)C[C@H](O)c3ccccc3)C2)nc2cc(S(C)(=O)=O)ccc12 12040890 ZYTRVNMPDGARHT-CVDCTZTESA-N 482.606 2.750 0 50 JFAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)CSc1ccncc1)CC2 12243656 WFHTVPQTSJLNON-UHFFFAOYSA-N 485.587 2.847 0 50 JFAA CCC[C@H](C)N1CCN(C(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 245246402 KNZLJLNOCQFVSX-PWIZWCRZSA-N 464.657 2.622 0 50 JFAA CCOC(=O)COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 689117 WYDIYCBZRATIDM-QGZVFWFLSA-N 471.304 2.591 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 1164554 QOFOIOLVLYSBBR-UHFFFAOYSA-N 465.597 2.754 0 50 JFAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3ccccc3F)C2)nn1 11966126 GUKYHSVBGVUUCS-KNQAVFIVSA-N 469.492 2.517 0 50 JFAA COc1ccc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)c(F)c1 14533602 ALLMFWWUQWYNJD-HSZRJFAPSA-N 457.546 2.886 0 50 JFAA CC(=O)NCCNC(=O)c1cc(NCc2ccc(CC(C)C)cc2)cc(S(=O)(=O)N(C)C)c1 14744214 IYSSFUBFGWXHIK-UHFFFAOYSA-N 474.627 2.613 0 50 JFAA CC(C)C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2 14964896 SERYQPIQMDSYGR-HSZRJFAPSA-N 478.597 2.620 0 50 JFAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCc1ccc2c(c1)OCO2 16475511 GHTOOQCCOCYHLF-UHFFFAOYSA-N 466.943 2.939 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(Cc1c(C)nn(C)c1Cl)CC2 19741485 ZDRMWSRCWQAWBV-UHFFFAOYSA-N 490.029 2.944 0 50 JFAA Cc1cc(=O)c(C(=O)NCc2ccncc2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 20914131 YTZWKCIKHIILIW-UHFFFAOYSA-N 478.568 2.934 0 50 JFAA Cc1c(CC(=O)NCC(=O)NCC(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](CSCc3ccccc3)C(=O)NCCCC(=O)O)CC2)c(=O)oc2cc(O)c(Cl)cc12 238881546 ARLIQPHRFLRSQC-KULFAVDPSA-N 800.331 2.557 0 50 JFAA CCOc1ccc(N[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1 241774056 RMRJEZMQZRDSHQ-SOAMZJECSA-N 467.632 2.848 0 50 JFAA CNC(=O)CN(Cc1cc(OC)ccc1Br)C(=O)CCC1CCN(C(C)=O)CC1 1857530590 DKHDIXOMDMGYPP-UHFFFAOYSA-N 468.392 2.571 0 50 JFAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccncc3-n3cccn3)no2)CC1 2325850460 ZPQFRKOINZTZKO-UHFFFAOYSA-N 494.533 2.672 0 50 JFAA O=C1NCCCC[C@@H]1C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)[C@H](O)c1ccccc1C(F)(F)F 2325877503 SIIDIBIKJOVTLB-OYNPSCLESA-N 489.494 2.554 0 50 JFAA COc1ccccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 1115873 VMTNCDWBHHHJME-UHFFFAOYSA-N 460.293 2.705 0 50 JFAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 1120247 NFOOWUNBSRWFKU-UHFFFAOYSA-N 456.904 2.549 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 1137542 YCMXQXLTGUYBQH-UHFFFAOYSA-N 453.948 2.892 0 50 JFAA O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3959681 SLQNIEYETIZFNF-UHFFFAOYSA-N 457.552 2.586 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cnn(C)c2C)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8455273 LSKITAUYCFMORC-ZNQKWNQWSA-N 459.531 2.509 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2-c1ccccc1OC 20345145 UOUTXGBABUPDHQ-UHFFFAOYSA-N 461.474 2.708 0 50 JFAA NC(=O)CSc1nc2sc3c(c2c(=O)n1NC(=O)CSCc1ccccc1)CCC3 20522892 BEVGMDSSRRIWRB-UHFFFAOYSA-N 460.606 2.528 0 50 JFAA CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1 238808940 GAZDXIGXYWVWQX-CQOCIMMSSA-N 643.774 2.715 0 50 JFAA biogenic COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2[C@@H]3[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4cccc(OC)c4)C(=O)[C@@H]32)c1 239309928 HYMMFONVODQVGL-PEVRESCISA-N 484.508 2.677 0 50 JFAA Cn1c(C2CCC2)nc2cc(C(=O)NCc3cn4cccnc4n3)cc(NC(=O)[C@@H]3CCCO3)c21 299761350 VMIFJCTVEGEVLQ-FQEVSTJZSA-N 473.537 2.931 0 50 JFAA O=C(C[S@](=O)CCC(F)(F)F)NC[C@@H](NC(=O)[C@@H]1[C@@H]2CCC(F)(F)[C@@H]21)c1ccccc1 2325876275 PBFWIKAHRKWLFE-KXGGNOCYSA-N 466.472 2.953 0 50 JFAA C[C@H]1CC[C@@](C)(C(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)C1(C)C 2325897303 UCQAHIOBCDMRIQ-FZBPCLLLSA-N 496.608 2.859 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8765593 QVVLEEPXYYBAGA-ZNQKWNQWSA-N 468.506 2.565 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(CC)C2=O)C1 12056017 MSJILSSRBPOGOE-IVZQSRNASA-N 468.472 2.914 0 50 JFAA CCOc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1OC(F)F 13960373 WWIMKIXGNPEPSS-UHFFFAOYSA-N 469.510 2.632 0 50 JFAA O=C(Cc1nc(-c2ccccc2)n[nH]1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 14538352 HAWPUJWSSPWAMD-QHCPKHFHSA-N 488.592 2.998 0 50 JFAA COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2cccc(O)c2)CC3)cc1 14744610 UCQXQSSDSZWJIR-UHFFFAOYSA-N 480.609 2.804 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14879925 ONAMPDNOCJMBKU-DFBJGRDBSA-N 473.570 2.826 0 50 JFAA CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc2ccccc2c1 16187613 PYBTWEUKWDJOHL-UHFFFAOYSA-N 481.574 2.533 0 50 JFAA COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1I 16425330 FUIURABCPKXWFI-UHFFFAOYSA-N 477.320 2.838 0 50 JFAA O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 20451138 LIJXIPITEXGHIH-UHFFFAOYSA-N 471.920 2.717 0 50 JFAA Cc1cc2cc(S(=O)(=O)N3CCC[C@]4(CCNC4=O)C3)ccc2nc1N1CCS[C@H](C)C1 1875343149 RXCHLHWBKKUMJH-HXOBKFHXSA-N 474.652 2.776 0 50 JFAA Cc1cc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2cccnc2)ccc1-n1cnnn1 2325843723 NULGOGQDCGPREM-UHFFFAOYSA-N 497.968 2.849 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 653529 FNPNMAOKAJMKGT-VZIOXZNFSA-N 494.569 2.824 0 50 JFAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 1058436 OVXKMPJRMFZHLN-KRWDZBQOSA-N 465.597 2.573 0 50 JFAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2070988 YEJYUOQJGQXWJY-GOBJLOIFSA-N 493.610 2.987 0 50 JFAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4cnn(C)c4)c(=O)n32)cc1 8455112 RHWPZLRVMMJEHY-JGTYQCAFSA-N 499.596 2.924 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2ccc3cc[nH]c3c2)CC1=O 14741751 IVTKVMKRGPPYCX-JOCHJYFZSA-N 479.533 2.609 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1ccnn1C)C2 14986952 JJGCCAGSJLKMJA-UHFFFAOYSA-N 492.623 2.636 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 15659536 LASJATNRHFHBKT-FGGAIWKESA-N 464.543 2.816 0 50 JFAA O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38530899 RGMAYQNVNBYIIC-UHFFFAOYSA-N 455.506 2.997 0 50 JFAA COc1ccccc1N1C(=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(c3ccccc3OC)C(=O)[C@H]21 239403264 RRIOTUWEOZDUOK-FKPDSXTGSA-N 484.508 2.677 0 50 JFAA CN(C)N1C2=C(C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CC2 253487645 NFCKRYWZLMFVMG-VGSGFSFPSA-N 470.529 2.581 0 50 JFAA CCN=c1[nH]cnc2cc(C(=O)N[C@@H](Cc3ccc(I)cc3)C(=O)O)ccc12 2325877489 RZYVSKLSDCWOEO-KRWDZBQOSA-N 490.301 2.514 0 50 JFAA CC(=O)c1c(C)nn(CC(=O)N2CCCCNC(=O)C[C@H](c3ccccc3)NCCC2)c1C 2356160187 HLQGPSSGFFBZGB-JOCHJYFZSA-N 453.587 2.552 0 50 JFAA CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(=O)N2 1863510 UDKXFDJVZAQUNR-QGZVFWFLSA-N 479.242 2.639 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)C1 11787474 BBNLSUSKJVLJMY-HRFSGMKKSA-N 477.561 2.513 0 50 JFAA COc1ccc(/C=C/CN2CCc3nnc(CCNC(=O)c4ccc(OC)cc4)n3CC2)cc1 12035799 MROOGVXAJPWBJN-ONEGZZNKSA-N 461.566 2.839 0 50 JFAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1ccco1)CC2 12036584 IKRUOJOLXATQPT-UHFFFAOYSA-N 450.491 2.938 0 50 JFAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccc3[nH]ccc3c2)C1 14540763 BPVVZSRIESHQQK-DEOSSOPVSA-N 490.604 2.949 0 50 JFAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)c1snnc1C)CC2 14881272 LDYGOVZTGHSBPH-CTNGQTDRSA-N 463.563 2.915 0 50 JFAA COc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239339061 LQGWKUTVXTZSLQ-KATFERHASA-N 586.641 2.574 0 50 JFAA COc1ccc(C2=NN(C(=O)CN3C[C@@H](C(N)=O)Oc4ccccc43)[C@H](c3ccco3)C2)cc1 239782357 CNYKPOQNADWBSW-REWPJTCUSA-N 460.490 2.719 0 50 JFAA C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 252693185 BOIIRNNNRSYYRO-LEAZDLGRSA-N 475.586 2.634 0 50 JFAA biogenic O=C(NC1CCN(C2CCCCC2)CC1)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 253426680 IEPQIYNTIZDYDW-FQEVSTJZSA-N 470.035 2.643 0 50 JFAA COC(=O)CCCC(=O)N1C[C@H]2NC(=O)CCc3ccc(O)c(c3)Oc3cc(ccc3OC)[C@@H]2C1 1875240944 KJUJLHZHQUYYOW-RBUKOAKNSA-N 482.533 2.893 0 50 JFAA COc1cc(S(=O)(=O)NC(=O)C[C@@H](NC(C)=O)c2ccc(F)cc2F)ccc1Br 2325877071 IHDWLBHPFQPIJG-MRXNPFEDSA-N 491.310 2.808 0 50 JFAA CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 4197333 QQVNCFDOIMCITQ-UHFFFAOYSA-N 478.398 2.695 0 50 JFAA O=C(COc1ccc(F)cc1)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2 9232749 ADTBYWWCHWUZFT-CQSZACIVSA-N 466.556 2.700 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)NCc2c(C)nn(C)c2C)c1 12218700 RZHHWMOVRFOQOA-UHFFFAOYSA-N 493.608 2.961 0 50 JFAA Cc1nnsc1C(=O)N1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 14542451 ZNTBFHVKBJQMRP-UHFFFAOYSA-N 479.591 2.676 0 50 JFAA O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 19939057 FMZPAZXFLVCNTQ-SFHVURJKSA-N 461.440 2.884 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC 22108143 QVEDJAHMMOYUMC-RQLGBQGVSA-N 494.569 2.824 0 50 JFAA Cc1nc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)cn1C 109578884 IIROIZDXGHRJJW-UHFFFAOYSA-N 462.469 2.604 0 50 JFAA COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)c1 169759016 UMFMGNRGJUCDRT-FQEVSTJZSA-N 457.870 2.873 0 50 JFAA Cc1ccc(CNC(=O)CN2CCCN(CC(=O)NCc3ccc(C)c(F)c3)CC2)cc1F 248110881 QPUGMVXMQCTVDH-UHFFFAOYSA-N 458.553 2.522 0 50 JFAA COc1ccc([C@H](CC(=O)NCc2nnc3ccccn23)c2c(O)cc(C)oc2=O)c(OC)c1OC 263587602 IWGSOIVQUDGFLF-INIZCTEOSA-N 494.504 2.561 0 50 JFAA C[C@H](CCC(=O)NCC(=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]1[C@H](O)[C@@H]3O 306145263 ZQYUKJFJPJDMMR-XSZVLHTNSA-N 465.631 2.565 0 50 JFAA COCC[C@@H](C)C(=O)NS(=O)(=O)c1cc(C(=O)N2CC[C@H](Cc3nccs3)C2)c(Cl)o1 1875342423 QUBARDUUOAOVKV-CHWSQXEVSA-N 490.003 2.572 0 50 JFAA Cc1cc(CNc2ncccc2C(=O)N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)cc(N2CCCC2)n1 1875361244 UZCAOTSRVBXFHH-YMPZKCBVSA-N 475.597 2.763 0 50 JFAA COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1 1070985 LEOXTJRUFANINQ-UHFFFAOYSA-N 473.473 2.584 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1OCC 2919465 HIFQWKZFUSRRGA-PZHBDVNGSA-N 492.553 2.895 0 50 JFAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N[C@H](C)COC)c1 12039998 XUNHLZYZRVXTFN-LJQANCHMSA-N 469.582 2.501 0 50 JFAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cnc3ccccn3c2=O)cc1OCC1(C)COC1 14954051 GUZSUMBAPNKDTM-HXUWFJFHSA-N 493.560 2.940 0 50 JFAA COc1ccc(CCNC(=O)CCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1OC 16246989 OCTYFQQTRIEDHE-UHFFFAOYSA-N 458.555 2.909 0 50 JFAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2 253429470 TUZMFAFVUMXTOZ-ZJOUEHCJSA-N 491.009 2.771 0 50 JFAA C[C@@H]1C[C@@H]2CCN1Cc1ccc(cc1)OCc1cn(nn1)CCOc1cccc(c1)CC(=O)N2 1704316978 FPQKJTMZQXITKQ-KNQAVFIVSA-N 461.566 2.961 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1cccc(OC)c1OC 1168329 XWXHWQHFELLJIQ-GTVARFKMSA-N 470.572 2.877 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 6488732 VLRJIWVZYAZJKR-FGGAIWKESA-N 464.543 2.816 0 50 JFAA COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)CC2)cc1 8600898 WPRJZIGDAXSBLL-UHFFFAOYSA-N 499.589 2.812 0 50 JFAA COc1ccccc1CC(=O)N1CCC([C@]2(Cc3ccccc3Cl)NC(=O)NC2=O)CC1 11782815 IRVCXIUZCJBRRT-DEOSSOPVSA-N 455.942 2.951 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CC(=O)N(CCN(C)C)C2=O)c1 11816267 WLVSQZKKFWHGEU-NFQMXDRXSA-N 481.568 2.799 0 50 JFAA COC(=O)C1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3ccccc3)C2=O)CC1 11981838 KREUSPVZSKRUEW-MHZLTWQESA-N 462.546 2.994 0 50 JFAA CC(C)CCn1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1 23337471 GXTYFAUMEQQGCL-UHFFFAOYSA-N 467.614 2.776 0 50 JFAA COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1 67338786 PEKUZHATDUZPMG-UHFFFAOYSA-N 472.611 2.874 0 50 JFAA COc1ccc2cc(CNC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)ccc2c1 838720517 DCWLQADKNCCISO-KNQAVFIVSA-N 474.966 2.942 0 50 JFAA CN(c1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1)S(C)(=O)=O 1141895 UQVDWQUNZRFLNR-UHFFFAOYSA-N 479.502 2.506 0 50 JFAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccs2)CC1 2730785 FPOVMUUVFBBDRG-UHFFFAOYSA-N 478.617 2.598 0 50 JFAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1C 9974518 NEKIALYXWUTVKP-IBGZPJMESA-N 476.595 2.780 0 50 JFAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)c1csc3c1CCCC3)CC2 12079448 BWTIHOAUDYCXBI-KKSFZXQISA-N 471.627 2.767 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)[C@H]1Cc3ccccc3O1)C2 14532145 VPEYLEKJTZOHSR-RUZDIDTESA-N 485.588 2.754 0 50 JFAA O=C1CN(C(=O)c2cc[n+]([O-])cc2)C[C@H](OCc2cccc(F)c2)CN1CCc1ccccc1 14534313 WJPDIYLUMUPVIQ-XMMPIXPASA-N 463.509 2.572 0 50 JFAA CCn1nc(C)c(CN2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)c1C 14541700 UGRUSEOZUHVUHA-XMMPIXPASA-N 481.641 2.762 0 50 JFAA O=C(NCCc1ccccc1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20387089 JIFCMVSFBWCQCQ-HSZRJFAPSA-N 450.583 2.950 0 50 JFAA COC(=O)[C@@H](CNC(=O)[C@](C)(O)c1ccc(F)c(Br)c1)Oc1ccc(F)cc1 1295879825 TWVJCLCNQVEXII-VQIMIIECSA-N 458.255 2.672 0 50 JFAA Cn1cc([C@H]2C[C@H](C(=O)O)CN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)C2)cn1 1875318429 PGTULOMTUIJZKG-KBPBESRZSA-N 483.575 2.637 0 50 JFAA COC(=O)[C@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc2c(c1)NC(=O)[C@H](C)N2C 2325876327 RAINGALGMQPKOO-HXPMCKFVSA-N 472.339 2.966 0 50 JFAA O=C1NCC[C@H]2CCCN(CC2)C(=O)C2(CCNCC2)COCC=CCOc2ccccc21 2325894052 QTQFAWQWQVNPNK-OAQYLSRUSA-N 455.599 2.770 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 622850 KNNPIOOBSGOFIB-CVGPFBNFSA-N 494.569 2.824 0 50 JFAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 1115755 SBBQTAWKKPFBRK-UHFFFAOYSA-N 468.373 2.992 0 50 JFAA CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CCSC)NC(C)=O)sc2c1CCCC2 9805638 VYTLBSQWJHOIFX-CQSZACIVSA-N 456.586 2.543 0 50 JFAA COc1ccc(OCC(=O)NC[C@@H]2CCC3(CCN(C(=O)Cc4ccccc4)CC3)O2)cc1 11787451 OYODZXUACPVLJV-QHCPKHFHSA-N 452.551 2.973 0 50 JFAA NC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)C1 11839906 IWUMLXFPMWBWAA-IBGZPJMESA-N 492.551 2.562 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 11998209 IWIHZSGUEBWSHC-IBGZPJMESA-N 491.592 2.725 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cc(Cl)ccc1F)CC2 14532384 MJOSVDLIGHXDHL-UHFFFAOYSA-N 462.909 2.577 0 50 JFAA Cc1csc(-c2cc(C(=O)NC[C@H]3CCCCN3C)cc(S(=O)(=O)N3CCOCC3)c2)c1 14541707 FSMMRRPCGNTSGF-HXUWFJFHSA-N 477.652 2.959 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1=O 14749140 NIMJIBYSGQXGRU-OAQYLSRUSA-N 497.523 2.749 0 50 JFAA COc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1S(=O)(=O)N1CCOCC1 15441291 JMBLPGSCBFMBMB-UHFFFAOYSA-N 466.515 2.666 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ccc3ccccc3n1)n2C[C@H](O)COc1ccccc1 170624506 NFPKPSWGCQZKJG-INIZCTEOSA-N 475.530 2.563 0 50 JFAA COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O 217821440 LLTMHNHGRDEIBU-GOSISDBHSA-N 468.506 2.876 0 50 JFAA biogenic COc1cc(OC)c(CN2CCc3nnc(CNC(=O)c4cc(C)oc4C)n3CC2)c(OC)c1 11786944 YUIGPZOASSVWMM-UHFFFAOYSA-N 469.542 2.502 0 50 JFAA COc1ccccc1OC1CCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C)C2=O)CC1 12003357 PVVUGLSFJNECFU-RUZDIDTESA-N 454.498 2.921 0 50 JFAA COCCNC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12036560 JPHXLHLMCZXBCS-UHFFFAOYSA-N 454.571 2.705 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)CC1 14988269 CXRMXUWPGOFFPD-QFIPXVFZSA-N 481.471 2.555 0 50 JFAA CC(C)C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 14995656 FHCYEOJIXKUSCB-HSZRJFAPSA-N 478.597 2.620 0 50 JFAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CN3CCN(C)CC3)sc3c2CCC3)cc1 19973760 VBRPYDLPLNONJE-UHFFFAOYSA-N 470.595 2.852 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H](C)N3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 20905981 KWPIJADYGSQLQK-HYBUGGRVSA-N 483.609 2.931 0 50 JFAA COc1ccc(-c2ccc(=O)n(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)n2)c(F)c1 44889958 QHSGUIOFMWTNHT-UHFFFAOYSA-N 453.470 2.660 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409415162 VTHDCSIUBNVWHF-VJBMBRPKSA-N 465.598 2.744 0 50 JFAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1cccc2nc(CO)[nH]c12 1875288120 OBLDKAAVKGLBAU-AWEZNQCLSA-N 454.494 2.777 0 50 JFAA O=C(NCc1cccc(Cl)c1)C12CCC(n3cc(C[C@@]4(C(=O)O)CCOC4)nn3)(CC1)C2 1875323103 XDGYNGPOLHGUPP-KOENEWCDSA-N 458.946 2.941 0 50 JFAA O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1nc2nc(O)c3ccccc3n2n1 1875352994 SSMMSRZYRBRNDS-UHFFFAOYSA-N 451.490 2.871 0 50 JFAA COc1ccc([C@H](NC(=O)[C@@H](C)n2cc(-c3ccc(C(=O)O)cn3)nn2)c2ccccn2)cc1 1875355341 HHRHQQOEFIAMTQ-QRQCRPRQSA-N 458.478 2.909 0 50 JFAA Cc1nc(C2CC2)ncc1C(=O)N[C@@H](C[C@H]1CCCO1)c1cn(Cc2ccc(C(=O)O)o2)nn1 1875356700 VIRHWEUULXWXKP-QAPCUYQASA-N 466.498 2.634 0 50 JFAA Cc1noc(-c2cccc(NC(=O)C(=O)NCc3cccc(NC(=O)c4ccncc4)c3)c2)n1 2325730461 ZQZNPORINOFFQU-UHFFFAOYSA-N 456.462 2.947 0 50 JFAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC[C@H](C)c1ccc(C)o1)CC2 12165808 SWXUCUQOIAZQBV-SFHVURJKSA-N 485.581 2.589 0 50 JFAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13427084 CPNTYDMLHWNSOP-FQEVSTJZSA-N 457.483 2.996 0 50 JFAA COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCO)C2)cc1OC 14530969 ZOJDNMHIUSQOJQ-NZQKXSOJSA-N 468.594 2.818 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN([C@H](C)Cc1cccc(OC)c1)CC2 14533023 BFPOAZGMJXVARX-HXUWFJFHSA-N 466.582 2.967 0 50 JFAA COc1ccccc1Cn1cc(C(=O)NCCSC)c(=O)c(C(=O)NCc2ccc(C)o2)c1 14879884 JEKCNJIMZBNQAF-UHFFFAOYSA-N 469.563 2.829 0 50 JFAA COC(=O)C[C@@H](CC(C)C)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225419804 NLHOWUGICGLMIB-KURKYZTESA-N 456.539 2.819 0 50 JFAA biogenic CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1 254736384 ININILNIEUCOEP-HSZRJFAPSA-N 496.560 2.963 0 50 JFAA COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257348782 ISPHXQUMAWDLMY-XHJAOEFESA-N 464.555 2.586 0 50 JFAA CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O 409415214 XBSJXELSMOOXFG-KKXDTOCCSA-N 452.477 2.642 0 50 JFAA C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1 1875256809 BXRWJFDRNBGWKZ-NEKDWFFYSA-N 486.572 2.561 0 50 JFAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)NCC(=O)N1Cc2ccccc2C1 1875288089 NCONUZMHNBHCOD-LJQANCHMSA-N 482.548 2.820 0 50 JFAA Cc1nc(CCC(=O)NCc2nnc3n2C[C@@H](C(=O)O)C3)oc1-c1ccc(Br)cc1 2325852127 UGJOTDIHPXZJCW-ZDUSSCGKSA-N 474.315 2.510 0 50 JFAA Cc1nonc1CN(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 23362903 XCVJVAXGILVYJW-UHFFFAOYSA-N 467.545 2.969 0 50 JFAA COC(=O)C1=NN[C@]23C(=O)N(Cc4ccccc4)C(=O)[C@@]12C1c2ccccc2C3c2ccccc21 101272533 SJRILPVZPHDFSX-LQRCLESYSA-N 463.493 2.704 0 50 JFAA CN1CC(=O)N(c2cccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)c2)C1=O 915672751 PWVFSQQDMRRAMJ-AREMUKBSSA-N 485.500 2.644 0 50 JFAA Cc1cnc2c(S(=O)(=O)N[C@@H](C)Cc3nc(-c4cccn(C5CC5)c4=O)no3)cccc2c1 1875346656 KNZOKWOCDJWMIM-HNNXBMFYSA-N 465.535 2.999 0 50 JFAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1Cc1cccnc1 2100532935 MWBRDCQAYAGARG-XZOQPEGZSA-N 480.609 2.633 0 50 JFAA O=C1CC[C@@H](N2Cc3cc(CNS(=O)(=O)c4ccccc4-c4ccccc4)ccc3C2=O)C(=O)N1 2325887192 XMUIGEVWFJMGAW-JOCHJYFZSA-N 489.553 2.593 0 50 JFAA COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CC2=O)cc1 904561 ZWNFATWHMGHTGX-QGZVFWFLSA-N 495.561 2.894 0 50 JFAA CCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 1150093 RGWFOMKPBBJTDE-HXUWFJFHSA-N 479.270 2.662 0 50 JFAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)C2)cn1 2808092 VLGBEMYPZPTKOW-INIZCTEOSA-N 496.515 2.723 0 50 JFAA CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c5c3CC(=O)N5C[C@@H](C)S4)CC2)cc1 9118723 FKBMRFYPNSMOJE-OAHLLOKOSA-N 471.604 2.783 0 50 JFAA O=C(NCc1ccsc1)C1CCN(c2cccc3c2C(=O)N(CCn2cccn2)C3=O)CC1 11785932 QRWXDYYYRSZHFX-UHFFFAOYSA-N 463.563 2.774 0 50 JFAA Cc1nc(N2CCC[C@H]2C(=O)N2CCc3sccc3C2)nc2cc(S(C)(=O)=O)ccc12 12454264 CWKVUZCTWDUQJD-IBGZPJMESA-N 456.593 2.957 0 50 JFAA O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 20755799 NJJNPSYFKONHDB-UHFFFAOYSA-N 457.552 2.586 0 50 JFAA CN(C)N1C2=C(C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1CC2 253487643 NFCKRYWZLMFVMG-NEKRIBJYSA-N 470.529 2.581 0 50 JFAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)C1CCN(c2ncnc3[nH]cnc23)CC1 1775942541 ZSKOLZMWDSTIFR-IRJFHVNHSA-N 473.581 2.900 0 50 JFAA Cc1c(C)c2cc(-c3ccc4c(O)nc(N5CCC(C(N)=O)CC5)nc4n3)c(O)c(C)c2oc1=O 1857526448 HNMLOVWVRZUYLC-UHFFFAOYSA-N 475.505 2.836 0 50 JFAA CO[C@@H](C(=O)N1CC(N(C)C(=O)c2cnn(-c3ccc(Cl)c(Cl)c3)c2)C1)[C@H]1CCOC1 2325828547 KGODBUZDTYHNCZ-ORAYPTAESA-N 467.353 2.513 0 50 JFAA CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O 3875058 FIQOFIRCTOWDOW-NSHGMRRFSA-N 476.620 2.972 0 50 JFAA in-vitro CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)CCn2nccc2C)CC1)c1ccccc1 12744387 VHWWEQVWCZIICQ-QHCPKHFHSA-N 450.543 2.968 0 50 JFAA O=C(NCCN1CCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14970743 HANOEUURZRFQIH-NRFANRHFSA-N 472.630 2.696 0 50 JFAA CCc1c(C(=O)N2CCC[C@H](C(=O)N(CC)CC)C2)c(=O)cc(C)n1CCN1CCCCC1 14979780 IRVJIQFEZHUZKL-NRFANRHFSA-N 458.647 2.926 0 50 JFAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-n4cccn4)cc2)CCO3)CC1 20906789 UELNCUJPOSMEFC-UHFFFAOYSA-N 459.550 2.571 0 50 JFAA COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCCCN2CCOCC2)cc1OC 33932240 PYXKDDUPLVOXRU-OQKWZONESA-N 467.566 2.622 0 50 JFAA CC[C@H](C)c1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1 229822387 IHQCMEASNXPAQR-MBSDFSHPSA-N 457.596 2.930 0 50 JFAA COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1 245311378 OKWKOOCCWHZTRK-QUURXOELSA-N 472.607 2.738 0 50 JFAA CCOC(=O)CCCc1nc2cc(-n3cc(C(=O)OCC)c4n[nH]c(=O)c-4c3)ccc2n1C 253412935 SOCGVZZWRCROCS-UHFFFAOYSA-N 451.483 2.615 0 50 JFAA CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCc1ccccn1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O 1775969176 URXBDGOYWNUPAW-SHBPGGQBSA-N 497.599 2.725 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3nnc4ccccn34)CCN(Cc3ccccc3)CC2)o1 1776111860 UVDZYOFWTCVCIR-UHFFFAOYSA-N 487.560 2.937 0 50 JFAA COc1ccc(-c2cc(NC(=O)c3cn(CCCNC(=O)OC(C)(C)C)nn3)ncn2)cc1 1875355851 CGPGNKVXKUYDLM-UHFFFAOYSA-N 453.503 2.911 0 50 JFAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 11882342 KTURQWYOJSJBPS-ZEQRLZLVSA-N 481.568 2.955 0 50 JFAA COc1ccccc1-n1cc(CN2CCC3(CC[C@H](CNC(=O)[C@H]4CCCO4)O3)CC2)cn1 11964684 SUEZVGYACMELFW-NFBKMPQASA-N 454.571 2.690 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1)c(=O)n2-c1ccccc1 12445495 QPBHYDUIPVVYHY-UHFFFAOYSA-N 478.892 2.935 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc3ccccc3c1)CC2 14740397 AXUFYMGOEPJHGS-UHFFFAOYSA-N 460.534 2.938 0 50 JFAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)CCn1nc(C)cc1C)CC2 14751116 CQNWXVIVEIADRX-UHFFFAOYSA-N 465.554 2.905 0 50 JFAA O=C(CN1CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 15071704 GKPODNKEPBABDR-SANMLTNESA-N 495.649 2.857 0 50 JFAA CS(=O)(=O)N1CCN(C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)CC1 20617700 LDBIDEZMGPKHKO-UHFFFAOYSA-N 458.487 2.823 0 50 JFAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccn5)CC4)c3CO2)cc1 169758891 RDSARSMNWBVUHK-QHCPKHFHSA-N 475.549 2.727 0 50 JFAA COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)ccc1OCC(=O)O 218166883 OLWJIJLMSRDURX-BFUOFWGJSA-N 477.539 2.553 0 50 JFAA CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC)c(OCC(=O)OC)c1 1772492616 RNZZGRTXEPYUKX-KNQAVFIVSA-N 454.431 2.809 0 50 JFAA C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CCCCO2 1848443571 DLFZNWHVGVNRES-OCVFDSCQSA-N 450.616 2.604 0 50 JFAA COc1cccc2c1O[C@H](C(=O)N(Cc1cn(CCn3ccc(C(=O)O)c3C)nn1)C1CCC1)C2 1875355314 GRRXYBNJTSVFFI-QFIPXVFZSA-N 479.537 2.680 0 50 JFAA O=C1O[C@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2c(F)cc(Br)cc21 2325819311 ACEXZUXOPYRKGX-SFHVURJKSA-N 479.277 2.793 0 50 JFAA Cc1ccc(CSc2nnc(NC(=O)CCC(=O)N=c3ccc4nc(O)[nH]c4[nH]3)s2)cc1 2325851568 CGOXWLBGMBKKGD-UHFFFAOYSA-N 469.552 2.895 0 50 JFAA CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 632687 WXQQKZJGQTUNAV-CYBMUJFWSA-N 481.372 2.668 0 50 JFAA COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1 2841024 KGLBKJGPJIOKTG-UHFFFAOYSA-N 471.539 2.502 0 50 JFAA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)c1cc3ccccc3o1)CC2 12048977 PFQDLHGBMAENDI-UTKZUKDTSA-N 451.527 2.573 0 50 JFAA CCN(CC)C(=O)c1cn(C[C@H]2CCCN(C(=O)CCc3ccc(OC)c(OC)c3)C2)nn1 15067412 IKGDBABNLHZTLP-IBGZPJMESA-N 457.575 2.649 0 50 JFAA COc1ccccc1[C@]1(CC(=O)N(C)CCc2nc3cc(Cl)ccc3[nH]2)CC(=O)N(C)C1=O 299767203 PCXJYURUIQWXIG-DEOSSOPVSA-N 468.941 2.943 0 50 JFAA O=C([C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 498267739 LJZDIKUYQLTGGQ-MOPGFXCFSA-N 465.554 2.744 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc(C(=O)N(C)C)c1C 1875253406 AIVJDUDPWTYXKI-GFCCVEGCSA-N 457.508 2.558 0 50 JFAA O=C(NC[C@@H]1Cc2ccccc2CN1C(=O)c1nnn2ccccc12)c1cccc2[nH]ncc12 1875360609 JPISJRYHIXQXNX-SFHVURJKSA-N 451.490 2.603 0 50 JFAA O=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 2325820259 KGDICIFJDHEIBN-HOCLYGCPSA-N 459.395 2.610 0 50 JFAA CCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)cc1 637378 ISTRKOOPOMZVBJ-SFHVURJKSA-N 461.584 2.597 0 50 JFAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)cc2)cc1OC 1147130 MZJZEHVYQBAMSZ-UHFFFAOYSA-N 483.546 2.945 0 50 JFAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCC4)C2)cnn1C 2732870 PQUXXTPZTRIXGV-HNNXBMFYSA-N 494.639 2.883 0 50 JFAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2)c1C 2840298 YMRMXTJJGGRMNI-UHFFFAOYSA-N 485.551 2.799 0 50 JFAA NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1 3109838 UWWVBPGAOFYVSG-OQLLNIDSSA-N 451.913 2.662 0 50 JFAA COc1ccc([C@@H]2[C@@H](C(=O)N3CCC4(CC3)OCCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 3630669 GVURKEOYKFTSNU-BJKOFHAPSA-N 496.560 2.988 0 50 JFAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8964959 WQUORUNQFSBJOE-XOYGFPHKSA-N 492.553 2.732 0 50 JFAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 9264444 SAIGNUVLIRLITI-QGZVFWFLSA-N 482.585 2.886 0 50 JFAA COCCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(C(=O)Cc1ccccc1Cl)CC2 11814096 YPCNLJINHNFZFR-LJQANCHMSA-N 461.994 2.799 0 50 JFAA COc1cccc(OC)c1CNC(=O)c1sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c2c1C 12206942 CODLBJMCMVPQBX-CQSZACIVSA-N 490.607 2.794 0 50 JFAA Cc1ccccc1C[C@]1(C2CCN(C(=O)c3ccoc3)CC2)NC(=O)N(CCCN(C)C)C1=O 12244385 SKGWFQBPUNWYFE-AREMUKBSSA-N 466.582 2.925 0 50 JFAA CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 252445401 NXWMWLQLCPOZOL-YAEBDLLGSA-N 479.599 2.667 0 50 JFAA COC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc(OC(=O)CCc5ccc(OC)cc5)cc4)C(=O)[C@H]13)O2 261490720 VTORJOCAFCFCSY-LLUKFRMWSA-N 477.513 2.688 0 50 JFAA CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)s1 2746220 FKVACCXHYZBCJK-UHFFFAOYSA-N 457.541 2.687 0 50 JFAA COc1ccccc1OCC(=O)NC[C@H]1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)O1 11838434 PPBLGMVPIKQARN-QGZVFWFLSA-N 480.608 2.654 0 50 JFAA CCN1C(=O)C[C@](CC(=O)N(Cc2ccccc2)C[C@@H]2CCC(=O)N2)(c2ccccc2C)C1=O 11881546 CBVPLBSHOSAXMM-KDYSTLNUSA-N 461.562 2.709 0 50 JFAA O=C(Cc1c(F)cccc1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12155337 XXSGHDUMSLBHPY-NIYFSFCBSA-N 498.530 2.767 0 50 JFAA CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)cc1 12364304 HZNDGLFTRFHMGR-UHFFFAOYSA-N 476.558 2.924 0 50 JFAA CCCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@H]32)C1=O 229903220 AYIYBNPVJBPLDS-AVRWGWEMSA-N 465.554 2.645 0 50 JFAA CCc1ccc(CN(C)C(=O)C[C@]2(c3cccc(OC)c3)CC(=O)N(CCOC)C2=O)cc1 299767447 GVFXSCHJBGVSCZ-AREMUKBSSA-N 452.551 2.949 0 50 JFAA O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 1875254157 GOBARHLRKAPJJY-VWLOTQADSA-N 496.589 2.583 0 50 JFAA COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 2867001 AOCCWMUNIIZVDG-SFHVURJKSA-N 489.985 2.980 0 50 JFAA Cn1cc(CCC(=O)N2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)cn1 12301173 KQVLMCPQMYUKQR-DEOSSOPVSA-N 451.615 2.762 0 50 JFAA COc1cc(C)c(CN2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccn3)C2)cc1C 14533533 IYZVVJNDUXJFTE-UHFFFAOYSA-N 475.593 2.983 0 50 JFAA O=C(NCCn1ccnc1)c1cc(-c2ccccc2)cc(S(=O)(=O)N2CCSCC2)c1 14747028 OAFZQVQMPDTBGF-UHFFFAOYSA-N 456.593 2.718 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CC(=O)Nc3nc4c(s3)CCCCC4)C2=O)cc1OC 206256037 LGMHHZUFRLQOAN-OAHLLOKOSA-N 458.540 2.878 0 50 JFAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)cc1Br 248254080 RDDHTEULAZCMBX-LULLPPNCSA-N 453.292 2.813 0 50 JFAA CN(C)[C@H]1CN([C@@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 914431284 REVJNSVNICWODC-GPXOXTDOSA-N 486.657 2.924 0 50 JFAA in-vitro CCc1ccc(S(=O)(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cc1 1875240067 HFYMKTOMZUGMQY-QFIPXVFZSA-N 471.623 2.830 0 50 JFAA C[C@H]1CN(C(=O)COCCc2cn(-c3ccccc3C(=O)O)nn2)[C@H](C)CN1Cc1ccccc1 1875355452 KSKHTIFQRUFGKT-VQTJNVASSA-N 477.565 2.646 0 50 JFAA CC(C)Cn1c(=O)n(C)c(=O)c2c(SC[C@H](O)COC(C)C)nc(CC(C)(C)C)nc21 2325863198 ZSPJSKDTKOSTBP-OAHLLOKOSA-N 452.621 2.613 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1 1194378 AVAZVXQWVSTSKH-PZHBDVNGSA-N 464.543 2.816 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3O)c(=O)n2[C@H]1c1ccccc1 1200671 AZXYRTQVUFSBEC-FNGUVFISSA-N 450.516 2.513 0 50 JFAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 9264441 SAIGNUVLIRLITI-KRWDZBQOSA-N 482.585 2.886 0 50 JFAA CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 12049519 OWFNRWDINVZANO-IBGZPJMESA-N 460.629 2.706 0 50 JFAA COc1ccc(CN2C[C@@H](C(=O)NCCN(C)C)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC 14536601 KKNOHDZFRMARAG-VQTJNVASSA-N 486.588 2.598 0 50 JFAA COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc4c(c3)OCCO4)CC2)C1=O 14747254 FJQDQGMUCNPUNB-UHFFFAOYSA-N 479.577 2.946 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H](C)N3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 14993707 KHEDTTJUAULCFD-QFQXNSOFSA-N 494.636 2.733 0 50 JFAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1 16399882 LGDSLJXUBVZBGC-UHFFFAOYSA-N 491.585 2.592 0 50 JFAA COC1=C[C@H]2N=C(N3CCCN(C)CC3)N=C(NC3CCN(Cc4ccccc4)CC3)[C@H]2C=C1OC 45789204 ZIFDJNNXBBNSTD-BJKOFHAPSA-N 492.668 2.705 0 50 JFAA in-vitro O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(-c2c(F)cccc2Cl)no1 886025635 OOZBEJBEMUJPSS-OAHLLOKOSA-N 457.849 2.676 0 50 JFAA O=C(c1cnc[nH]1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952859084 NYTCWXBLTCZICY-RPLLCQBOSA-N 495.543 2.856 0 50 JFAA O=C(NC[C@@H]1Cc2ccccc2CN1C(=O)c1cccc2c1CCN2)c1ccnc2[nH]ncc12 1875360644 KEFOYEDBZDDESZ-SFHVURJKSA-N 452.518 2.923 0 50 JFAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)cc1 2049252065 JFJLRZXMSQDJPY-IBGZPJMESA-N 473.485 2.715 0 50 JFAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)C(C)C)CC1=O 2356136523 XZYOVERSQJIBGG-NDEPHWFRSA-N 498.668 2.604 0 50 JFAA O=c1[nH]c(=S)[nH]c(O)c1[C@@H](c1cccc(Br)c1)c1c(O)nc(=S)[nH]c1O 3832965 GBFRSSKQGXRRSY-UHFFFAOYSA-N 455.315 2.945 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2CO)c2c(c1)ncn2CCc1ccccc1 12055518 BGTACBVQCXYVBO-FQEVSTJZSA-N 450.539 2.851 0 50 JFAA COc1cccc(N2CCN(C(=O)CC[C@H]3CN(CC(C)C)CC[C@H]3N3CCOCC3)CC2)c1 12097579 JWVVMNAHAKQMKB-JYFHCDHNSA-N 472.674 2.803 0 50 JFAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2cc3ccccc3cn2)CC1=O 14740432 QRVMUVYCKOVQKX-HSZRJFAPSA-N 491.544 2.676 0 50 JFAA COc1ccc(CCNc2ncnc3sc(C(=O)NC[C@H]4COCCO4)c(C)c23)cc1OC 14965934 ZKKHZMWWYOOZDL-INIZCTEOSA-N 472.567 2.817 0 50 JFAA Cc1ccc2nc(COC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc(=O)n2c1 208692430 LCUHOQAIGKYFNE-JOCHJYFZSA-N 467.481 2.954 0 50 JFAA COc1cc(C)c(CN2CCc3nnc([C@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1C 257371960 AGIOBJHKVWPFGI-WMZHIEFXSA-N 455.603 2.812 0 50 JFAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)C1=O 917122046 OHEUPLOFSMJFRJ-NIYFSFCBSA-N 472.549 2.551 0 50 JFAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3c(Br)cnn3C)cc2)s1 2763569 XOUVNGAPPCAHDJ-UHFFFAOYSA-N 471.362 2.650 0 50 JFAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 2844231 MGIMLBFWRSHWST-UHFFFAOYSA-N 453.447 2.905 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)CC[C@@H](C)N2CCCC2)(c2ccccc2C)C1=O 12128153 RSBDKHYYAGBRGC-QFQXNSOFSA-N 457.615 2.751 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2-c1ccccc1 12445525 CGPGPJDDXZCAPV-UHFFFAOYSA-N 478.892 2.935 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 13739230 YMYJBLLIBQJCHM-FGGAIWKESA-N 462.527 2.724 0 50 JFAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)[C@@H]3CCC(=O)N3)C4)cccc2n1 14745514 LTYCAAPXOXZLSO-QHCPKHFHSA-N 456.546 2.945 0 50 JFAA CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1c(F)cc(F)cc1F)C2 14884864 ZZXFPAZRGZEMFP-UHFFFAOYSA-N 455.502 2.764 0 50 JFAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(CC(=O)N(C)C)CC2)c(F)c1 19732337 OQSSPLFPGXPIRJ-UHFFFAOYSA-N 451.546 2.893 0 50 JFAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 19799382 CMDFMCBHSPTNRF-UHFFFAOYSA-N 467.551 2.602 0 50 JFAA CC(C)CN1C[C@@H](OCc2ccccn2)CN(C(=O)[C@H]2CC(=O)OC23CCCCC3)CC1=O 20600548 AYAVCJKQRCKINB-NHCUHLMSSA-N 457.571 2.560 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2Cc4ccccc4O2)CCO3)CC1 20601758 IWBMDSLSPFONBJ-DEOSSOPVSA-N 465.550 2.685 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1cccc3c1OCO3)CC2 23129501 XRQFOFFVRXZYMN-UHFFFAOYSA-N 467.547 2.635 0 50 JFAA Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1 65365939 PGAKRLAIRZZZRK-UHFFFAOYSA-N 482.488 2.689 0 50 JFAA COCC(=O)Nc1cc(C(=O)N2CCC[C@@H](CO)C2)c2c(c1)ncn2CCc1ccccc1 299758478 LMNUQDRWJUOGRT-LJQANCHMSA-N 450.539 2.708 0 50 JFAA COc1ccc(CCN2C[C@H](C(=O)N=c3ccn(Cc4cccc5cccnc45)[nH]3)CC2=O)cc1OC 1875253473 XRADOYGMONAQQP-JOCHJYFZSA-N 499.571 2.948 0 50 JFAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1OC 686835 GFMKGMCLLVWXCF-UHFFFAOYSA-N 461.309 2.865 0 50 JFAA Cc1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c(C)c1 2805535 GNZSIDMQDBZOPF-KBXCAEBGSA-N 476.605 2.608 0 50 JFAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2 14533830 AQFDODRDIXOLLC-UHFFFAOYSA-N 486.956 2.909 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(COC)o1)CC2 14536541 MBUKRJHUZLXRSG-UHFFFAOYSA-N 470.570 2.699 0 50 JFAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCC(C(N)=O)CC4)c3C3CC3)ncc1CC2 15071677 HETNBNHDZKFJPE-UHFFFAOYSA-N 472.549 2.651 0 50 JFAA CCN(CC)C(=O)c1sc(NC(=S)NCCCN2CCCC2=O)c(C(=O)OC)c1C 16345478 GXVCXWBBWYUAFM-UHFFFAOYSA-N 454.618 2.624 0 50 JFAA CCOC(=O)[C@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@@H](C)O 16676014 SYOXGLFPQKTXAY-LAAAUABASA-N 475.339 2.649 0 50 JFAA COCc1ccc(CN2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)o1 20599354 CZPITXVISSECFO-UHFFFAOYSA-N 481.549 2.593 0 50 JFAA O=C(C[C@H]1NC(=O)N(Cc2ccco2)C1=O)NCCn1ccc2ccc(Br)cc21 334160737 LFVYXLLCRBNNPQ-MRXNPFEDSA-N 459.300 2.624 0 50 JFAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O 409413681 KCPPXCABDVTJRM-AJSBUHFISA-N 486.613 2.640 0 50 JFAA biogenic O=C(NC[C@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1)c1c(Cl)nc2ccccn12 1875329448 WSWHUARIZOGEEX-FQEVSTJZSA-N 481.984 2.610 0 50 JFAA CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1 1875344608 MSWGSFQVFSMUTK-OPAMFIHVSA-N 459.493 2.515 0 50 JFAA COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1 2879273 BJFCZVHEICBGCS-UHFFFAOYSA-N 478.578 2.952 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccccc1OC 6227251 RNRXBUCNJSVYDT-YMFQVDJJSA-N 450.516 2.513 0 50 JFAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1ocnc1C)CC2 12203020 CJWKZKJCEUZZDO-UHFFFAOYSA-N 465.506 2.641 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCCc2ccc(F)cc2)sc2c1CCN(C(=O)C(C)C)C2 12245267 ZULAEDZAZVIKCC-UHFFFAOYSA-N 468.572 2.736 0 50 JFAA O=C1c2cccc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)c2C(=O)N1Cc1cccs1 12247693 AIPBNIVQISOUCM-KRWDZBQOSA-N 453.564 2.744 0 50 JFAA CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1 103254947 LBJCUDZMNPAWPX-UHFFFAOYSA-N 464.595 2.856 0 50 JFAA COc1ccccc1-c1[nH]nc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)c1C 1180896453 KLZNIBFUQJKLQK-VQIMIIECSA-N 452.486 2.676 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)CC1 655909 VXKFVNJCZSGDLI-UHFFFAOYSA-N 489.594 2.890 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1cccc(OC)c1 708775 PYLRDLBDLGNIKC-AFHVAHMMSA-N 480.542 2.521 0 50 JFAA CCOC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)sc2c1CCCC2 1140601 QREYLWRKNUSDQY-UHFFFAOYSA-N 494.591 2.980 0 50 JFAA COc1ccc(OC)c(N(CC(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)c1 2989588 WFJMVYWUSSGLOK-UHFFFAOYSA-N 452.598 2.828 0 50 JFAA Cc1csc([C@H](C)N(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(CCN(C)C)C2=O)n1 11784136 CCFBCXWJIFWJAY-HJPURHCSSA-N 460.575 2.759 0 50 JFAA COC(=O)CN(C)C(=O)c1cc(NCc2ccc(C)cc2)cc(S(=O)(=O)N2CCCC2)c1 14744954 JJLIULDHPVHPQE-UHFFFAOYSA-N 459.568 2.637 0 50 JFAA COc1ccccc1N1CCN(c2nc(CNS(=O)(=O)C(C)C)nc3ccccc23)CC1 14989108 ZFYLWRMEEDDCJX-UHFFFAOYSA-N 455.584 2.793 0 50 JFAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)N3CCN(C)[C@H](c4ccccc4)C3)c2)s1 20205551 RXJRPLQOERPHCO-IBGZPJMESA-N 451.552 2.915 0 50 JFAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1 238901750 MKXYAQWMYZNEGM-UZDTWCGZSA-N 470.572 2.693 0 50 JFAA COC(=O)c1cc(CNC(=O)/C=C/c2c[nH]cn2)cc(NS(=O)(=O)c2cccc3cccnc23)c1 299759100 NMWPQLLJYFNPBV-BQYQJAHWSA-N 491.529 2.875 0 50 JFAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2CCO)(c2ccccc2)C(=O)N1CCCOc1cccnc1 299766643 GDSBPOHVHWDJRF-AJTFRIOCSA-N 479.577 2.701 0 50 JFAA C[C@@]1(C(=O)NC[C@H](NC(=O)c2cncc3[nH]ccc23)c2ccc3ccccc3c2)CNC(=O)C1 1875361726 ZQJLKDKQJCSRHB-LVXARBLLSA-N 455.518 2.830 0 50 JFAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2nccs2)cc1OC 1115252 UCJOXWDBQMLOGN-QGZVFWFLSA-N 459.549 2.915 0 50 JFAA COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)[C@@H]3CCCN(c4ccccn4)C3)CC2=O)c1 14536433 QODSYTBYGNZWQV-ILBGXUMGSA-N 492.620 2.973 0 50 JFAA O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14542777 OCYDEKJNKANVJM-RCZVLFRGSA-N 463.626 2.515 0 50 JFAA CCC(=O)N(CCCN1CCCC1=O)Cc1cc2ccc(OC)cc2nc1N1CCOCC1 14984976 WSVLFLLHHILQKJ-UHFFFAOYSA-N 454.571 2.831 0 50 JFAA C[C@@]1(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20782957 ZNWATNHAXHIKMU-NDEPHWFRSA-N 490.604 2.849 0 50 JFAA COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)c(=O)c2c1OC 230276065 WXVGQKSLOIXHMC-HULNYRCFSA-N 478.593 2.835 0 50 JFAA CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCN1c2ccccc2CC[C@H]1C 248264821 XLJUGKDTNCPDTH-VGSWGCGISA-N 454.596 2.707 0 50 JFAA COc1cc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3C2=NC(=O)N3C)cc(OC)c1OC 253470746 CHWOBDDXTVCWEE-VBKZILBWSA-N 453.451 2.794 0 50 JFAA COc1cccc2c1OCc1cn(nn1)CCOc1ccc(cc1)CC(=O)N1CCCN(CC1)C2 1704321782 ZSMOSGCONKVSDO-UHFFFAOYSA-N 477.565 2.535 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 889642 XHADEQRUAGQQAM-UHFFFAOYSA-N 459.568 2.799 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccc4)C(=O)C3)CC(=O)N(C3CCCC3)C2=O)c1 12038375 RKNYZWAGUNKGKL-MUUNZHRXSA-N 489.572 2.900 0 50 JFAA CCC[C@@]1(C2CCN(C(=O)c3cc(CC)on3)CC2)NC(=O)N(CCc2ccccn2)C1=O 12243654 VANHVHKEGNDKET-DEOSSOPVSA-N 453.543 2.818 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)CCOc2ccccc2)CC3)CC1 12328728 JNAIEUWUKUSCPB-NRFANRHFSA-N 457.571 2.821 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2ccc4c(c2)OCCO4)CC3)CC1 12451016 NHGIQOCPDUXMCB-FQEVSTJZSA-N 457.571 2.797 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(F)cc1Cl)CC2 14542209 HZEOLLSSVPKAFU-UHFFFAOYSA-N 462.909 2.577 0 50 JFAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)Cc3cscn3)CC2=O)cc1 14542422 WZTYPSNRMUPPLG-QFIPXVFZSA-N 466.563 2.546 0 50 JFAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)c2ccccn2)CC3)cc1 14744674 ABNBGTYPNZYOML-UHFFFAOYSA-N 482.544 2.859 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCC([C@@H](O)c4ccccc4)CC3)CC(=O)N(C)C2=O)c1 14990989 CDKGCXBAXMEARR-AHWVRZQESA-N 450.535 2.684 0 50 JFAA COCCN1C(=S)N[C@H]2c3cc(OC)ccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(OC)cc1 226927478 LBEFVBCAQWKDMX-JTAQYXEDSA-N 457.552 2.945 0 50 JFAA COc1ccc(CCN2C[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1OC 257198545 CBTONCXVHJOHKF-BHDDXSALSA-N 457.615 2.818 0 50 JFAA biogenic CN1CCCN(S(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)c2ccc(F)cc21 1463153311 DSLVYXUQRIBEGF-UHFFFAOYSA-N 453.561 2.645 0 50 JFAA Cc1csc(CN2CCOC3(CCN(C(=O)CCc4cc(Cl)no4)CC3)CC2=O)n1 1857693635 FTLGNAOGEOEDGP-UHFFFAOYSA-N 452.964 2.836 0 50 JFAA C[C@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)[C@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O 1875321976 DGOGHDKFTUWLPE-XIKOKIGWSA-N 467.913 2.666 0 50 JFAA CNC(=O)COc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(OCC(=O)NC)c3)s2)c1 2325731494 NKTRGIGGBYFXAB-UHFFFAOYSA-N 496.545 2.502 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3C2=O)C(=O)N1 2325886566 AQTSHJBTGABXQC-QGZVFWFLSA-N 476.411 2.668 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 785749 PJFVXDLHINGYIF-UHFFFAOYSA-N 465.959 2.836 0 50 JFAA Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2cc(C=O)c3ccccc32)C[C@H]2CCCO2)cc1 8760467 DHDBMVCEOQCOQZ-NHCUHLMSSA-N 456.564 2.993 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N[C@@H](C)c4cn(C)nc4C)CC3)cc2)CC1 11790512 NUFGZPWQEUULJP-IBGZPJMESA-N 482.629 2.962 0 50 JFAA CCOC(=O)C[C@@H]1CCCCN1Cc1nc(N2CCCN(C(C)=O)CC2)c2ccccc2n1 12156576 SIIYHWGQOMMPIW-FQEVSTJZSA-N 453.587 2.996 0 50 JFAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)CN1CCCCC1)CC2 14538699 JLEURGKKQMAMBV-UHFFFAOYSA-N 486.620 2.821 0 50 JFAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)[C@@H]1Cc3ccccc3O1)CC2 14740641 PEWUIVFXMWPWAZ-FQEVSTJZSA-N 466.563 2.956 0 50 JFAA COC1=C[C@@H]2N=C(N3CCCN(C)CC3)N=C(NC3CCN(Cc4ccccc4)CC3)[C@@H]2C=C1OC 101793447 ZIFDJNNXBBNSTD-RPWUZVMVSA-N 492.668 2.705 0 50 JFAA in-vitro Cc1nonc1CN(C)Cc1cccc(OC2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1 299770550 WIRDFMJCJVHCKL-UHFFFAOYSA-N 488.548 2.702 0 50 JFAA CCC[C@H](NC(=O)c1cccn1Cc1cn(CCCOc2cccc(N(C)C)c2)nn1)C(=O)O 1875354227 RNDGWEKFWSGSNL-NRFANRHFSA-N 468.558 2.646 0 50 JFAA FC(F)(F)COc1nc(N2CCOCC2)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8856109 OAEBQUSKVGSTKE-UHFFFAOYSA-N 482.551 2.740 0 50 JFAA CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 11784570 XOCHZLAXULCRPP-HHHXNRCGSA-N 471.561 2.929 0 50 JFAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)c2ccc(-n4cccn4)cc2)CC3)CC1 12126211 DSGFPIPVXUOFEZ-JOCHJYFZSA-N 479.581 2.852 0 50 JFAA COc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(C(Cl)(Cl)Cl)n1 22016278 LXZLJUBOQMRIPG-UHFFFAOYSA-N 461.114 2.871 0 50 JFAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2ccc(O)cc2)c2ccc(OC)c(O)c2)c1O 253496548 MZFABGCLUSCQNR-GOSISDBHSA-N 496.516 2.970 0 50 JFAA COc1cccc2c1OCc1cn(nn1)CCCOc1ccc(F)cc1C(=O)N[C@H]1CCN(C2)C1 1704323513 UOWHSYARMRUOLY-IBGZPJMESA-N 481.528 2.792 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cccs1 2278031 GMOJPYKZQMJHSJ-HQMFNGAOSA-N 479.583 2.597 0 50 JFAA C[C@H](C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)N1C(=O)c2ccccc2C1=O 2695013 IIHTVWCWIHFDFK-CYBMUJFWSA-N 484.559 2.704 0 50 JFAA CCN1C(=O)C[C@@](CC(=O)N(Cc2ccccc2)C[C@@H]2CCC(=O)N2)(c2ccccc2C)C1=O 11881545 CBVPLBSHOSAXMM-IDISGSTGSA-N 461.562 2.709 0 50 JFAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(CC)C2=O)C1 12056013 MSJILSSRBPOGOE-QRQCRPRQSA-N 468.472 2.914 0 50 JFAA COCCN1C(=O)C[C@@](CC(=O)N(C)[C@@H](C)c2ccc(OC)cc2)(c2ccccc2OC)C1=O 12181355 OYBNFRQVVLKRKT-QYBDOPJKSA-N 468.550 2.957 0 50 JFAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=NNC(=O)CC2)CC1 12283157 RKBPIKOYHNMIIY-QFIPXVFZSA-N 450.539 2.776 0 50 JFAA COc1ccc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)CCc3ccccn3)CC2=O)cc1 14732619 VHTRJSNQIQSPNU-RUZDIDTESA-N 474.561 2.874 0 50 JFAA COCc1ccc(C(=O)N2CC(=O)N(Cc3ccccn3)C[C@@H](OCc3cccc(OC)c3)C2)o1 14745186 ZMHXEVGREFUNCC-HSZRJFAPSA-N 479.533 2.900 0 50 JFAA Cc1ccc(N2CCN([C@@H]3CCc4c(c(C(=O)N5CCSCC5)nn4C)C3)CC2)c(C)c1 14747209 AXIVXDDOABIVHF-HXUWFJFHSA-N 453.656 2.905 0 50 JFAA O=C(NCCc1cccc(F)c1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCC2)c1=O 14989405 WNQZTOCLUILKGM-HXUWFJFHSA-N 455.530 2.811 0 50 JFAA COC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O 15000339 WEOUHVDAJLFCIG-NLFFAJNJSA-N 456.539 2.579 0 50 JFAA CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)n1 16381942 RKELRGWWPRPGBR-UHFFFAOYSA-N 466.368 2.815 0 50 JFAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)sc21 20616381 GRXVMGANHSPRIS-UHFFFAOYSA-N 458.487 2.800 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)C[C@H]1N=C(O)N(Cc3ccccc3Cl)C1=O)CC2 252550600 SVEBMMFMCGXSTN-GOSISDBHSA-N 457.914 2.957 0 50 JFAA COc1cc2nc(S)n(NC(=O)C(O)(c3ccccc3)c3ccccc3)c(=O)c2cc1OC 685943983 SLVXHOYJFMYBOD-UHFFFAOYSA-N 463.515 2.709 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCCn3ccnc3)CCN(Cc3ccccc3)CC2)o1 1776111864 UWKNWEWDVXSJMC-UHFFFAOYSA-N 464.566 2.981 0 50 JFAA CCc1ccc(O[C@@H]2CCCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c3cccc(C)c3)C2)nc1 1875268408 FRZRFAGPXHCRTP-FGZHOGPDSA-N 487.622 2.556 0 50 JFAA Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(N4CCC(NC(=O)OC(C)(C)C)CC4)n[nH]3)cn2)n1 1875352780 DRZDWPLQMKQIBK-UHFFFAOYSA-N 481.561 2.748 0 50 JFAA CCOc1ccccc1[C@H](CC(=O)Nc1nc(O)c2cc(OC)c(OC)cc2n1)NC(C)=O 2325826099 OSIXJZCLBPDMLL-KRWDZBQOSA-N 454.483 2.957 0 50 JFAA CCOc1ccc(N([C@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)cc1 637383 ISTRKOOPOMZVBJ-GOSISDBHSA-N 461.584 2.597 0 50 JFAA CCCc1cc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)n(C)n1 12097685 RYOLGUNUYGHBPR-UHFFFAOYSA-N 475.549 2.933 0 50 JFAA COCC(=O)Nc1cc(C(=O)NCCc2cnn(C)c2)cc2ncn(CCc3ccccc3)c12 12243694 RRFZNIORDJQVRA-UHFFFAOYSA-N 460.538 2.570 0 50 JFAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2cc3ccccc3[nH]2)CC1=O 14733097 VKXRVAIAXYUFGX-NRFANRHFSA-N 479.533 2.609 0 50 JFAA Cc1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)n[nH]1 14752164 HGRLERDOGFGQFU-QFIPXVFZSA-N 450.514 2.970 0 50 JFAA COc1ccc(CN2CCc3c(C(=O)N(C)Cc4cscn4)c(OC)cc(=O)n3CC2)cc1C 19745034 DCZPOMJBOHMDTQ-UHFFFAOYSA-N 482.606 2.961 0 50 JFAA CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3Br)CC2)cc1 19790857 HSZRUXQRRARGBG-UHFFFAOYSA-N 487.398 2.524 0 50 JFAA NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)CC1 169759576 NEQXDROINVPUHX-OAQYLSRUSA-N 471.989 2.754 0 50 JFAA COc1ccc([C@@H]2Cn3nnc(CN4CCN(C(=O)c5cccc6[nH]ccc56)CC4)c3CO2)cc1 263615665 DOELRKVGDSTRCE-VWLOTQADSA-N 472.549 2.998 0 50 JFAA O=C(COc1ccccc1)NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 263616188 HNPOOQOSMXODJL-XMMPIXPASA-N 465.529 2.848 0 50 JFAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1=O 299792068 DUVJAURXOAQYRB-UHFFFAOYSA-N 475.545 2.862 0 50 JFAA O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1 2325827647 MBUFDUATIZKEFZ-KRWDZBQOSA-N 477.391 2.793 0 50 JFAA NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN(Cc1ccccc1)C(=O)c1cccc(F)c1 1080161 ZHJKEBJSBVLYCS-UHFFFAOYSA-N 472.480 2.786 0 50 JFAA C[C@H](NC(=O)C1CCN(C)CC1)c1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2 11967275 MGIFWPLUSYHJLL-INIZCTEOSA-N 464.536 2.874 0 50 JFAA COc1ccc(C(=O)NCCc2nnc3n2CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 11998212 IWIHZSGUEBWSHC-LJQANCHMSA-N 491.592 2.725 0 50 JFAA O=C(Cc1cc(F)ccc1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12133759 SXTGTERWJPTMMG-QFQXNSOFSA-N 498.530 2.767 0 50 JFAA COC(=O)[C@@H](CCSC)NC(=O)c1cc(NC(C)=O)c2c(c1)ncn2CCc1ccccn1 12510961 CTTCTBOFLMSWIT-GOSISDBHSA-N 469.567 2.657 0 50 JFAA COc1cc(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4C)n3CC2)cc(OC)c1 14884566 QKZLGVVAHFIZRQ-UHFFFAOYSA-N 463.582 2.943 0 50 JFAA COc1ccc(CNC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)c(OC)c1 14993330 XPCMAUQWVLKOKH-GOSISDBHSA-N 498.605 2.892 0 50 JFAA COc1ccc(CN2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c(C)c1C 20912366 JYUFXRINDGLNHP-UHFFFAOYSA-N 493.608 2.557 0 50 JFAA COc1ccc(NC(=O)Cn2nc(N3CCN(c4cccc(Cl)c4)CC3)ccc2=O)cc1 44916479 OXWKPAXAVVIVHL-UHFFFAOYSA-N 453.930 2.871 0 50 JFAA CCNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100578014 OFEJWDJENSADDF-LJQANCHMSA-N 471.579 2.783 0 50 JFAA NC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2cccc3c2n(c1=O)CCC3 253408964 LGENAEXHONPUQE-LJQANCHMSA-N 463.534 2.600 0 50 JFAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H]1NC(=O)N(CCc2ccccc2)C1=O 409414765 OCCBPDZKVQFZKW-VXNXHJTFSA-N 484.641 2.669 0 50 JFAA COC(=O)[C@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)N2C 2325876326 RAINGALGMQPKOO-CWTRNNRKSA-N 472.339 2.966 0 50 JFAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2c(F)cccc2Cl)cc1 1162150 CKGICEZUUQIDLR-UHFFFAOYSA-N 481.977 2.702 0 50 JFAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3C[C@@H](C)NC(=S)N3)CC2)N(C)C(=O)CC(C)C)c1 11880935 OXINZSYEBAGLRU-YFXJRYMSSA-N 488.698 2.974 0 50 JFAA CN1CCC[C@@H](CN(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 12190779 LTBFSCNNJAEJFM-IBVKSMDESA-N 466.557 2.608 0 50 JFAA COc1cccc(OC[C@H](O)CNC(=O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)c1 12439872 BXKOXHHLBSKPNS-MRXNPFEDSA-N 450.417 2.524 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 13739229 YMYJBLLIBQJCHM-VOSMRYOYSA-N 462.527 2.724 0 50 JFAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)c1c3c(nn1C)CCCC3)C2 14537517 IOGLJTVSIFBCSS-UHFFFAOYSA-N 476.581 2.652 0 50 JFAA O=C(COc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NC[C@@H]1COc3ccccc3O1)C2 14975888 DYXCNLABCCXZKY-DOTOQJQBSA-N 493.541 2.862 0 50 JFAA Cc1cccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C 16184104 DTBMGBJJYKLFOP-UHFFFAOYSA-N 474.652 2.843 0 50 JFAA CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 239433455 XSHSLEAKGXFOLI-ORYMTKCHSA-N 724.900 2.999 0 50 JFAA C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 241383120 MSRRYJKECWCKET-KNCOVGOOSA-N 465.597 2.784 0 50 JFAA COc1ccc2cc1OCCCN(C(=O)C1CC1)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772714292 JUAYXGLPUFKYOL-NRFANRHFSA-N 493.560 2.685 0 50 JFAA Cn1c(=O)n(C)c2cc(C(=O)N[C@@H](C(=O)O)C3CCC(F)(F)CC3)c(Br)cc21 2325877046 HWMSKGKURKYPGY-CQSZACIVSA-N 460.275 2.648 0 50 JFAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2 1129684 HQZFEAHZYTVXRL-CQSZACIVSA-N 467.547 2.770 0 50 JFAA COc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1C[C@H](c2ccccc2)CC1=O 3627430 WOXJRCXVTHZHPM-OAHLLOKOSA-N 458.521 2.504 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCC2CCCCC2)sc2c1CCN(C(=O)CSC)C2 11784406 YSVFORGINYHBRH-UHFFFAOYSA-N 460.643 2.641 0 50 JFAA COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CN2C[C@@H](c4ccccc4)CC2=O)C3)nc1 12191375 NQRREYJLXAWDNG-FCHUYYIVSA-N 485.540 2.971 0 50 JFAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2 12457214 MPKHXIVRWZICHP-HMNRURFUSA-N 455.534 2.523 0 50 JFAA COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 13827750 SYJGKVOENHZYMQ-UHFFFAOYSA-N 483.375 2.605 0 50 JFAA biogenic,in-vitro Cc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)c3ccc4[nH]cnc4c3)CC2=O)cs1 14542132 GBZLRUDKWKOBAJ-FQEVSTJZSA-N 476.562 2.793 0 50 JFAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 14745374 MZQRFNHDXAWVKD-UHFFFAOYSA-N 494.592 2.731 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccs1 15220102 LCJXPDABNGJTRC-YWFITGJYSA-N 470.572 2.877 0 50 JFAA C[C@H](COC(=O)Cn1c(=O)sc2ccccc21)OC(=O)Cn1c(=O)sc2ccccc21 25558539 VSWNGPBGRROKBP-CYBMUJFWSA-N 458.517 2.615 0 50 JFAA COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1 206232952 KWQLWPPJKKVXLJ-YADHBBJMSA-N 451.523 2.538 0 50 JFAA Cc1cc2c3c(c1)C(CN1CCN(C(=O)[C@H]4COc5ccccc5O4)CC1)=CC(C)(C)N3C(=O)C2=O 253496041 ZOAJJUDEOJKTJF-HSZRJFAPSA-N 487.556 2.684 0 50 JFAA O=C(c1cc[nH]n1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952864021 KNOYMBRSBYOTGB-RPLLCQBOSA-N 495.543 2.856 0 50 JFAA O=C(N=c1cc(C2CCOCC2)[nH][nH]1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 1875326991 OAZFUGIFKIDLRA-UHFFFAOYSA-N 466.563 2.725 0 50 JFAA COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)nc(OC)n1 2461983 YFXDGHVHSRHSQL-MDWZMJQESA-N 499.574 2.821 0 50 JFAA Cc1c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 2876989 XLZDFPLHFNPCDL-HNNXBMFYSA-N 462.959 2.931 0 50 JFAA CCOC(=O)Cc1csc(NC(=O)CSc2nc(O)c3c(C)c(C(=O)O)sc3n2)n1 8828728 MVGSUKYABXVAKR-UHFFFAOYSA-N 468.538 2.696 0 50 JFAA COC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 11814564 LEXJZVRGBTUKQN-VGSWGCGISA-N 466.456 2.809 0 50 JFAA C=Cc1ccc(C(=O)N2CCc3c(C(=O)OC)c(OCCN4CCCCC4)cc(=O)n3CC2)cc1 12038917 DVHIYFYDIIEOEW-UHFFFAOYSA-N 479.577 2.841 0 50 JFAA COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)CN2C[C@@H](c4ccccc4)CC2=O)C3)nc1 12191374 NQRREYJLXAWDNG-VXKWHMMOSA-N 485.540 2.971 0 50 JFAA O=C(NCCn1ccnc1)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)N2CCCC2)c1 14538843 CQWQLRYTFDXLQZ-IBGZPJMESA-N 457.600 2.866 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)[C@H](C)Oc1cccc(Cl)c1)C2 14741239 JQXJBDGKUZTOKA-KRWDZBQOSA-N 497.983 2.860 0 50 JFAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](C)N2CCOCC2)O3)c1 14967474 QOEQVRJIXUSKBM-YWZLYKJASA-N 458.942 2.934 0 50 JFAA C[C@H]1CN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 15943704 GBALTJRXBRPOBD-PHIMTYICSA-N 450.991 2.646 0 50 JFAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700338 YQUGSZNOMCFSGS-VOSMRYOYSA-N 464.543 2.816 0 50 JFAA Cc1ccc(C[C@]2(CCC(=O)NC[C@H](c3cccnc3)N3CCOCC3)CCC(=O)N2)cc1 19607035 NXLGWAJFBWKBLW-BVAGGSTKSA-N 450.583 2.551 0 50 JFAA CC[C@H](C)N(CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)Cc1ccco1 245289606 CZYNOWLCDXWTMI-ORYQWCPZSA-N 490.651 2.990 0 50 JFAA Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)[C@@H]4CC(=O)N(C)c5ccccc54)CC3)cccc2c1 1317815790 PBQASZQKALTXQD-HXUWFJFHSA-N 478.574 2.526 0 50 JFAA C[C@]1(c2cccc(CNC(=O)[C@@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O 1325453544 QOCPNUSPKFKMOV-WXTAPIANSA-N 456.502 2.564 0 50 JFAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccc3cccc(F)c3n1)CCCC(=O)NCCO2 1857707882 OFRPKWXOOUCQQQ-UHFFFAOYSA-N 478.524 2.843 0 50 JFAA Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3c(C)nn(C)c3-n3cncn3)cc2)c1 2325703559 JFTVXMGBVLNNCG-UHFFFAOYSA-N 466.523 2.946 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1cc(OC)ccc1OC 1174904 HYQIWZFTJLMBOJ-AFHVAHMMSA-N 482.533 2.955 0 50 JFAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)[C@@H]1COc3ccccc3C1)CC2 14535787 WQBIZDKLBZXVAL-SFHVURJKSA-N 477.590 2.816 0 50 JFAA O=C1C[C@@H](C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)c2ccccc2N1 14536758 VSSCIXSBOLMOGY-ISKFKSNPSA-N 484.556 2.964 0 50 JFAA Cn1nccc1C(=O)N1CC(=O)N(CCc2ccccc2)C[C@@H](OCc2cccc(F)c2)C1 14747743 BVLBEHRSUAWYTR-JOCHJYFZSA-N 450.514 2.672 0 50 JFAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CCN(C(C)=O)CC4)c3C3CC3)n2)c1 14950487 HIPXCQBAKAXXEB-UHFFFAOYSA-N 476.537 2.528 0 50 JFAA C[C@@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 253388507 PGXJGSHBNPNMPF-QWFCFKBJSA-N 475.586 2.904 0 50 JFAA COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1 253414880 YXERZSNJKJRWMY-ACIOBRDBSA-N 470.614 2.661 0 50 JFAA biogenic COc1ccc(CN2CCc3nnc([C@@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)c(C)c1C 257371869 PUHJAYRDRXDNHI-REWPJTCUSA-N 455.603 2.812 0 50 JFAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)C2=O)cc1 409415068 SGKZWJVNABJJHL-NNWRFLSQSA-N 456.587 2.619 0 50 JFAA COc1cc2c(cc1CN1CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C1)OCCO2 1875242529 WRGBMKCMQDYSST-OAQYLSRUSA-N 481.593 2.859 0 50 JFAA O=C(O)c1cncc(-n2cc([C@@H](Cc3cccc(F)c3)NC(=O)c3cncc(F)c3)nn2)c1 1875324678 ILFXBFZNFIBQNF-LJQANCHMSA-N 450.405 2.748 0 50 JFAA CN(Cc1ccc(Cl)cc1)C(=O)CN1CCC(C(=O)Nc2cccc(-c3nn[nH]n3)c2)CC1 1875341138 HUBSVEWPSFASIU-UHFFFAOYSA-N 467.961 2.829 0 50 JFAA Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)CC1 596006 PWNMXPDKBYZCOO-LLVKDONJSA-N 461.471 2.640 0 50 JFAA investigational CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1OC 1187023 JOCBFPMBPXOPNP-PZHBDVNGSA-N 494.569 2.824 0 50 JFAA CC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1)C2 12192730 LMQUIHIJEHMGAP-LBPRGKRZSA-N 454.545 2.949 0 50 JFAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN([C@H](C)CCn1cccn1)CC2 14733368 IYQUZDBHUNADSD-OAQYLSRUSA-N 453.587 2.997 0 50 JFAA CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(Cc2cccc(OC)c2)C(=O)N3CC)CC1 14745371 UWBYJEBHNXCULD-UHFFFAOYSA-N 472.586 2.935 0 50 JFAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(N4CCOCC4)cc2)CCO3)CC1 14882287 QKMMVAIRKYPRMT-UHFFFAOYSA-N 493.604 2.943 0 50 JFAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCN(Cc4ncccc4C)CC3)CCC(=O)N2)c1 19740255 CAWPTBVNPDEFMX-AREMUKBSSA-N 468.573 2.854 0 50 JFAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCC1(N3CCOCC3)CCCC1)C2 23340032 YYSLVBBKCDBLPX-HSZRJFAPSA-N 477.653 2.711 0 50 JFAA COc1ccccc1N1CCN(C(=O)Cn2nc(-c3ccc(SC)cc3)ccc2=O)CC1 71282689 ONOJOSRPQCTOQK-UHFFFAOYSA-N 450.564 2.990 0 50 JFAA COc1ccc(-c2nn3c(nc2=O)-c2cc(Br)ccc2N[C@]32CCS(=O)(=O)C2)cc1 170620076 YWURQVLOOUXOCU-HXUWFJFHSA-N 489.351 2.640 0 50 JFAA CN(C)[C@](C)(CC(=O)N1CCC(Cc2cn(Cc3ccc(F)cc3)nn2)(C(=O)O)CC1)C(F)(F)F 1875355124 AURNPESPVGYEMM-OAQYLSRUSA-N 499.509 2.974 0 50 JFAA OCCN(CCO)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626536 QCHVBMYVHVSEJH-OAHLLOKOSA-N 486.204 2.967 0 50 JFAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)c4nccn4C)C3)CCC(=O)N2)c(F)c1 11788972 PIPQEXQCINSPSY-IQGLISFBSA-N 470.545 2.661 0 50 JFAA Cc1nc(N2CCC[C@@H]2C(=O)NCC[C@@H]2COc3ccccc3O2)nc2cc(S(C)(=O)=O)ccc12 12278883 RSIQAQMBTDXIPE-DYESRHJHSA-N 496.589 2.657 0 50 JFAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1cccc(F)c1F)CC2 12281573 QEZZNQKIDOONFY-HNNXBMFYSA-N 476.476 2.560 0 50 JFAA C[C@H]1CN(C2CCN([C@@H]3CCc4c(c(C(=O)N5CCCCCC5)nn4C)C3)CC2)C[C@@H](C)O1 14733406 RWXGLYVARADKGM-RZUBCFFCSA-N 457.663 2.867 0 50 JFAA COc1ccccc1CN1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCC(C)C)c2=O)CC1 20997226 LSPMIGHITDVZTI-UHFFFAOYSA-N 468.598 2.782 0 50 JFAA Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12 142095785 PWPNYABQEOGNNC-UHFFFAOYSA-N 451.531 2.511 0 50 JFAA in-vitro COc1ccc(CN2CCN(C(=O)CC3(n4cccc4)CCOCC3)CC2)c(OC)c1OC 263587211 DKRJRJJZJLREKK-UHFFFAOYSA-N 457.571 2.754 0 50 JFAA O=C(COCCOCc1cn(-c2ccccc2Br)nn1)N[C@H]1CCCCC[C@H]1C(=O)O 1875353903 KHESEGFSFYFCOW-AEFFLSMTSA-N 495.374 2.713 0 50 JFAA O=C(O)c1ccn(Cc2cn([C@H]3CC[C@@H](C(=O)N[C@@H]4CCCN(c5ccccc5)C4)CC3)nn2)n1 1875356307 SVINQJXHZMZMGW-KNKQGSTJSA-N 477.569 2.738 0 50 JFAA C[C@](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)(C(N)=O)c1ccccc1 2325729128 SZAXOQMOSDHBEV-NBGIEHNGSA-N 465.575 2.757 0 50 JFAA Cc1cnc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)s1 2325896280 VOLPXNMERVGMNU-MSOLQXFVSA-N 452.536 2.580 0 50 JFAA CCS(=O)(=O)N1CC(=O)N(c2cccc(Cl)c2C)[C@@](C)(C(=O)NC2CCCCC2)C1 8590725 GAIOGCOWXNDLQZ-OAQYLSRUSA-N 456.008 2.854 0 50 JFAA CCn1nc(C)c(CNC2CCN(c3ccc(CC(=O)N4CCC[C@H]4C(=O)OC)cc3)CC2)c1C 11966011 NVCMKTCHCOABFG-VWLOTQADSA-N 481.641 2.985 0 50 JFAA COc1cccc([C@@]2(CC(=O)N(C)Cc3cn(C)nc3C)CC(=O)N(C3CCCC3)C2=O)c1 12200278 PFQODWHRWACSMZ-RUZDIDTESA-N 452.555 2.725 0 50 JFAA O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)c1scc3c1CCCC3)CC2 12243033 IZUQRGGKYVVVGF-UHFFFAOYSA-N 464.595 2.561 0 50 JFAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 12379654 LZBZKUORTWUTCJ-UHFFFAOYSA-N 487.319 2.654 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1C)c(=O)n2-c1ccccc1 12445921 MIWOCERYKSUYIC-UHFFFAOYSA-N 476.464 2.729 0 50 JFAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(OC)cc5OC)[C@@H]34)[C@H]2C1=O 169678588 RUYHNWNBMOPCMK-BZCBMFGASA-N 476.485 2.665 0 50 JFAA COc1cc([C@@H](CC(=O)NCCc2c[nH]cn2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471355 QAABVRRGFKULNG-QGZVFWFLSA-N 477.473 2.840 0 50 JFAA COC1=C([C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC(C)=O)OCO3)C(=O)OC1 3053252 QYKPDLUYHMWCBG-OAQYLSRUSA-N 472.446 2.956 0 50 JFAA CCOC(=O)[C@H](C(=O)NCCNC(=O)[C@@H](C(=O)OCC)C1CCCCC1)C1CCCCC1 9679489 DAWHUGSLWRCBRZ-PMACEKPBSA-N 452.592 2.738 0 50 JFAA COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)[C@@H]1CCCO1)C2 11908845 NAQQDHNZJPBMNH-SFHVURJKSA-N 490.603 2.888 0 50 JFAA CN(C)CCN1C(=O)C[C@](CC(=O)N(C)C[C@@H]2Cc3ccccc3O2)(c2ccccc2Cl)C1=O 12160277 HCACUYDPWHJUFQ-AFMDSPMNSA-N 483.996 2.751 0 50 JFAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4cnsn4)C3)cc2)CC1 20455884 FWHBNTDKZBIBAX-IBGZPJMESA-N 473.599 2.743 0 50 JFAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc4c(c2)OCO4)C3=O)cc1 2365922 AQEPAHSLWDFEEM-UHFFFAOYSA-N 451.412 2.747 0 50 JFAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cnn(C)c4)c(=O)n32)cc1 8455108 GURNSGSBWXGCQJ-FJWZAKCXSA-N 485.569 2.616 0 50 JFAA CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 11784508 SWJIDCQGOWXLLI-MUUNZHRXSA-N 485.588 2.972 0 50 JFAA CN(C[C@@H](O)c1ccccc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 11912387 HHGMZFZIYLVUOQ-UFHPHHKVSA-N 471.557 2.903 0 50 JFAA COc1ccc(CCCNC(=O)CC(=O)NCCCc2ccc(OC)c(OC)c2)cc1OC 22589356 OAZOFRFONJVYHL-UHFFFAOYSA-N 458.555 2.909 0 50 JFAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 32467552 MFMPQORVHYKJSJ-FNUHDPNESA-N 473.558 2.817 0 50 JFAA CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@@H]24)c1 252694639 NSUJNRIEBKWESB-SQAHAMBHSA-N 490.512 2.896 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(CCc1ccccc1)CC2 299768879 KYBYHYWDKXENCE-UHFFFAOYSA-N 452.580 2.686 0 50 JFAA N=c1nc([C@H]2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)cc[nH]1 1875327118 RKSWDZVFYUUFBD-HNNXBMFYSA-N 473.505 2.988 0 50 JFAA Cn1c(=O)c2c(nc3n(C[C@@H](O)c4ccccc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 719171 XSZWITWRVJOJEO-GOSISDBHSA-N 494.349 2.850 0 50 JFAA COc1ccccc1CCN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCC[C@H]4CO)C3)c2C1=O 11841434 DGVVAWUVJDEZMP-SFTDATJTSA-N 491.588 2.734 0 50 JFAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 12039073 ZYTFBEVAVUDZQX-DIBPYXDISA-N 491.563 2.963 0 50 JFAA COC[C@@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1 12453812 VHFCRCWBGRLWCN-CLOONOSVSA-N 453.514 2.693 0 50 JFAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)c3cncs3)CC2=O)c1 14532398 RXEREIPAMRRNIK-IBGZPJMESA-N 470.551 2.827 0 50 JFAA Cc1cnc(-n2ncc(C(=O)N3CCN(CCO)CC3)c2C(C)C)nc1-c1ccc(F)cc1 14985646 ICPLNBKMSDHXJY-UHFFFAOYSA-N 452.534 2.650 0 50 JFAA CCC(CC)CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc2ccccc2n1 14999212 YGIAHMZIIFLSQT-REWPJTCUSA-N 464.570 2.981 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 15837038 FBXVDLLYOCWPSN-UHFFFAOYSA-N 499.545 2.645 0 50 JFAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccc(O)c(OC)c2)CC3)c1 11816194 DBVQEHFVRYGVKS-INIZCTEOSA-N 451.527 2.550 0 50 JFAA Cc1cccc(CNc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)N(C)C)c2)c1 14743725 ZYJVBGNYLNIHRN-UHFFFAOYSA-N 455.584 2.874 0 50 JFAA CCOC(=O)N1CCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)CC1 14982665 ANXZRSZJJKEMGH-SANMLTNESA-N 463.534 2.671 0 50 JFAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349240 MTPPQBWTGIHMPB-AYVWTIMESA-N 494.625 2.512 0 50 JFAA C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NC4CC(C)(C)NC(C)(C)C4)cn1c23 888104846 OXPYTHVUOZHCNI-MRXNPFEDSA-N 499.631 2.885 0 50 JFAA O=C(COC(=O)CCN1C(=O)c2ccccc2S1(=O)=O)N[C@H](c1ccc(F)cc1)C1CCCC1 1875254975 OHFPVTPXEMOQRT-QHCPKHFHSA-N 488.537 2.951 0 50 JFAA C[C@H]1CN(C(=O)c2cc3cccnc3[nH]2)CC2(CCN(C(=O)c3cccc4[nH]ncc34)CC2)O1 1875360354 GJLAURAABNMQTI-INIZCTEOSA-N 458.522 2.975 0 50 JFAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)NCc4cccc5ccccc45)cc3C2=O)C(=O)N1 2325886936 OVBZSEMZIATETL-JOCHJYFZSA-N 456.502 2.600 0 50 JFAA COc1ccc(O[C@@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1 727872 RYNPOZWXKKMPDV-QGZVFWFLSA-N 493.752 2.731 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N(c2cccnc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 6156810 IINWJFAHZBOVJC-UHFFFAOYSA-N 488.547 2.583 0 50 JFAA CCCCCCOc1ccc(N2C(=O)C[C@@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 9432106 UDRHRFVJXOUUQK-OAQYLSRUSA-N 459.568 2.715 0 50 JFAA O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl)OCc1ccccc1 10382142 XORSWISJPMXVJM-KRWDZBQOSA-N 480.373 2.942 0 50 JFAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cccc(C)c1C)CC2 11787221 WJOCGPBHQYPGHP-UHFFFAOYSA-N 461.518 2.924 0 50 JFAA CSCCCNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12280813 INVZZLATMSIQJM-IBGZPJMESA-N 475.586 2.622 0 50 JFAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 14717911 IRTJTVMHRZNRNX-UHFFFAOYSA-N 463.987 2.632 0 50 JFAA CC(=O)NCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14732186 ZEWZISOVLDMDFA-LOSJGSFVSA-N 476.621 2.547 0 50 JFAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 19853429 PCUMWTZLLQSQJU-UHFFFAOYSA-N 456.524 2.923 0 50 JFAA CC[C@H](C)N(CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)Cc1ccco1 245289607 CZYNOWLCDXWTMI-ZLGUVYLKSA-N 490.651 2.990 0 50 JFAA C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)C1=O 252458498 MFTNZZOCCGSZIT-DVECYGJZSA-N 470.595 2.704 0 50 JFAA CC(C)(C)OC(=O)C(C)(C)n1ccc(=NC(=O)c2nc(=NCc3ccco3)[nH]cc2Cl)[nH]1 1875353488 UWOKKEYHAUMANK-UHFFFAOYSA-N 460.922 2.705 0 50 JFAA CNC(=O)[C@@H](C)Oc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(OC)c2)CC1 1875359114 UWZPBLSKRRIKRW-MRXNPFEDSA-N 490.398 2.929 0 50 JFAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 1059262 RRQXKDNQKINRCP-UHFFFAOYSA-N 491.994 2.914 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cn(CC)nc3C)C2)sc2c1CCC2 2808181 RGLUKCWJLGKSSK-OAHLLOKOSA-N 494.639 2.978 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccccc1OC(C)C 2992817 XIJYXCCBHLCEIF-AGGMBTAESA-N 489.553 2.518 0 50 JFAA COC(=O)c1ccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)cc1 11913008 MKGVVCYPJIZJKY-AMGIVPHBSA-N 492.576 2.707 0 50 JFAA COc1cc(OC)c(OC)cc1CN1CCC2(CC[C@@H](CNC(=O)c3cc(C)nn3C)O2)CC1 12037877 XYAKWIPVNLUBRM-IBGZPJMESA-N 472.586 2.698 0 50 JFAA COc1cc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)cc(OC)c1OC 12041281 YSLZGMDWCZQRDM-GOSISDBHSA-N 495.580 2.618 0 50 JFAA Cc1nnc2ccc(SCC(=O)N(C)C3(c4nnnn4-c4ccccc4)CCCCC3)nn12 12133076 XJHRBAYSWOASOA-UHFFFAOYSA-N 463.571 2.819 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCc4ccncc4)CC3)cc2)CC1 12182196 RYYQZDABSPICBF-UHFFFAOYSA-N 465.598 2.797 0 50 JFAA CCC[C@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 15070432 HARLKNTYBQBABB-QFQXNSOFSA-N 468.598 2.683 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1OC 26503177 ULMCTRDJYALFDM-XOYGFPHKSA-N 492.553 2.732 0 50 JFAA CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1 40423504 KXWBUKMWZKTHCV-UHFFFAOYSA-N 451.570 2.675 0 50 JFAA in-vitro CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CN[C@H]2CCCCNC2=O)CC1 96568992 PRUSKEAKMMFWGS-FQEVSTJZSA-N 484.597 2.790 0 50 JFAA COC[C@@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1 116144755 FJEJHJINOKKDCW-MRXNPFEDSA-N 478.509 2.879 0 50 JFAA COc1ccc(CN2CCc3nnc([C@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)c(C)c1C 257371868 PUHJAYRDRXDNHI-NZQKXSOJSA-N 455.603 2.812 0 50 JFAA COc1ccc([C@@H](CC(=O)NC2CCC(O)CC2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586898 ZIYUMZYWIPWGTG-VMBOVVBDSA-N 461.511 2.621 0 50 JFAA biogenic Cn1nc(C(=O)N2CCN(Cc3nnn4c3CO[C@H](c3ccccc3F)C4)CC2)c2ccccc21 263615055 AIFUPCXSFPNECU-QHCPKHFHSA-N 475.528 2.533 0 50 JFAA O=C1CCN(C[C@H]2CCCN2c2ccccc2)C(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)N1 1875329378 SPFIMEOUWSRKBW-RPBOFIJWSA-N 457.578 2.860 0 50 JFAA C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N 2015559 BTNNPSLJPBRMLZ-LGMDPLHJSA-N 466.456 2.630 0 50 JFAA world COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1 2501995 WTBSOMGDSHLYLO-CQSZACIVSA-N 472.548 2.944 0 50 JFAA COc1cccc(N2CCN(C(=O)CC[C@]3(Cc4ccc(F)c(OC)c4)CCC(=O)N3)CC2=O)c1 12192058 VMRXTCXHGNUVNR-SANMLTNESA-N 483.540 2.690 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(C(=O)[C@@H](OC)c1ccccc1)CC2 12278953 GEMZRIOIDQNUOI-DEOSSOPVSA-N 495.601 2.963 0 50 JFAA Cc1cc(C)c(C(=O)N2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CCN(C)C)C3=O)CC2)[nH]1 14956946 VLHBCOIJKHRJBT-SANMLTNESA-N 483.588 2.718 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc1 19852930 KTKWDLOEZINPIV-UHFFFAOYSA-N 452.374 2.914 0 50 JFAA CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3cccc(Cl)c3)N3CCOCC3)cc2C[C@@H]1C 110523328 QCFWBWXRIYLTHJ-QMHKHESXSA-N 478.014 2.989 0 50 JFAA O=C(c1ccoc1)N1CCN([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 238901338 LKYXCQICCPNKJE-WOJBJXKFSA-N 451.976 2.981 0 50 JFAA O=C1N[C@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccccc1 409414311 KKKMURGQCMALKI-HMBDZWLESA-N 462.594 2.919 0 50 JFAA O=C(CC12CC3CC(C1)CC(CC(=O)N1CCc4n[nH]cc4C1)(C3)C2)N1CCc2n[nH]cc2C1 1875257120 OHKGONUYXHHFGN-UHFFFAOYSA-N 462.598 2.969 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 1066093 SPVMDOBDPWIZGJ-ZRELAVNMSA-N 480.542 2.521 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 1135381 YMNRWVLILMICLJ-UHFFFAOYSA-N 473.576 2.967 0 50 JFAA COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C 2879080 QPEZYOFBTNXNOG-UHFFFAOYSA-N 451.976 2.626 0 50 JFAA COc1ccccc1C(=O)N1CCc2c(C(=O)N(C)[C@@H](C)c3ccco3)c(OC)cc(=O)n2CC1 11979885 QPDPEDRFHCVGJL-KRWDZBQOSA-N 479.533 2.990 0 50 JFAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N(C)C[C@@H]4COCCO4)c3C3CC3)n2)c1 12125061 KDRNLDTTWUQOHW-GOSISDBHSA-N 479.537 2.711 0 50 JFAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)Cn1cc3ccccc3n1)CC2 14533471 ZLGBFSIVNMBQLI-UHFFFAOYSA-N 475.578 2.614 0 50 JFAA O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1 100505632 YHLOEOHWTGKUQL-GOSISDBHSA-N 472.339 2.628 0 50 JFAA CN1CCC[C@H](C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)C1 104471497 WGGSCKCPYUEANT-AFMDSPMNSA-N 495.649 2.713 0 50 JFAA COc1ccc([C@H]2Cn3nnc(CN4CCC(NC(=O)c5ccc6[nH]cnc6c5)CC4)c3CO2)cc1 263618179 RQLFHIVFFLFCFQ-RUZDIDTESA-N 487.564 2.829 0 50 JFAA CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)[C@H]3CC=CCC3)CC2)C1=O 299782249 FQXAAWGETWZXBM-RXFWQSSRSA-N 470.589 2.815 0 50 JFAA COCCc1nc(-c2ccc(C(=O)OCc3nc(Nc4ccc(C)cc4)[nH]c(=N)n3)cc2)no1 1875352416 GNMHWJXFKBFQOJ-UHFFFAOYSA-N 461.482 2.932 0 50 JFAA COc1ccc2cccc(NC(=O)NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)c2c1 2325895923 MUCOFZMFXFMQOK-JOCHJYFZSA-N 472.501 2.931 0 50 JFAA Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1 625950 LUNFGKUBWNVGBB-GOSISDBHSA-N 466.563 2.772 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 631495 XZGRKXOYNSOUAE-YOKWNPFVSA-N 492.553 2.651 0 50 JFAA O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c1)C2=O 754768 GKGPBQHBNYGWJD-UHFFFAOYSA-N 456.366 2.684 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(Br)cc1 8444715 UPVKGDNHSBGARJ-XGHXRCDJSA-N 484.375 2.956 0 50 JFAA O=C(c1cccc(F)c1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 12864229 SIQAFTQVRFXTOJ-UHFFFAOYSA-N 453.514 2.751 0 50 JFAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)Cc3sc(C)nc3C)CC2=O)cs1 14542576 GCCWRFMKXCVVKX-HXUWFJFHSA-N 485.635 2.919 0 50 JFAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(Cc3cnn(C)c3C)CC2=O)c1 14754157 QEMQRULBJOXKET-QHCPKHFHSA-N 467.570 2.772 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3cccnc3OC)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 14889372 RRMWRFIVZFUMGS-KBMIEXCESA-N 471.602 2.517 0 50 JFAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)c1c(C)n(C)c3ccccc13)c(=O)n2C 20168578 PSXYLJYKUPLPHL-UHFFFAOYSA-N 474.517 2.832 0 50 JFAA O=C1Cn2cnc3c2[C@H](c2cccc(c2)OCCCN1)N(C(=O)c1cn2cc(Cl)ccc2n1)CC3 1775983960 WTUVWWFDVZIRMF-QHCPKHFHSA-N 490.951 2.871 0 50 JFAA COCC(=O)N1CCCOc2cc(ccc2OC)Cc2[nH]c3ccccc3c2CCNC(=O)C1 1857702896 SUDHMIFMYSAFME-UHFFFAOYSA-N 465.550 2.684 0 50 JFAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1cccc2nc(CO)[nH]c12 1875288121 OBLDKAAVKGLBAU-CQSZACIVSA-N 454.494 2.777 0 50 JFAA O=C1CC[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)[C@@H]([C@@H]2CCCO2)N1 1875350560 RTAFUOWZLRLZQA-ZWOKBUDYSA-N 457.918 2.935 0 50 JFAA CC1(C)C(C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)C1(C)C 12129323 JJWMLSPNOMMXIQ-HFJWLAOPSA-N 468.598 2.929 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2)(c2ccccc2C)C1=O 12281409 SUFRYDPWARHEED-MUUNZHRXSA-N 491.588 2.520 0 50 JFAA O=C(CCc1cccs1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1 14744326 HHHQIKNKHLIYGF-OAQYLSRUSA-N 457.596 2.759 0 50 JFAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 15000348 HEPSKZMOLVAJBP-UHFFFAOYSA-N 454.546 2.810 0 50 JFAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COCc2ccccc2)CC1 19790674 FBJZOQATFYWVHZ-QHCPKHFHSA-N 473.573 2.631 0 50 JFAA O=S(=O)(NCc1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2)c1ccccc1 20919944 UYDULSNUBIBHBT-UHFFFAOYSA-N 465.501 2.834 0 50 JFAA Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1 21774247 QQKBSGUEVMPBNG-UHFFFAOYSA-N 466.489 2.809 0 50 JFAA CCCC[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239402856 RFXGNCVBAWVNHX-AZTURTBFSA-N 454.498 2.919 0 50 JFAA CSCC(=O)N1CC[C@]23C(=O)N(CC(=O)NCCCOc4cccc(c4)[C@H]12)c1ccccc13 952862347 LTAXUUYEQONDRR-UKILVPOCSA-N 465.575 2.506 0 50 JFAA Cc1ccc(C(=O)N[C@H](c2ccccc2)c2noc(C)n2)c(-n2cc(Cn3ccccc3=O)nn2)c1 1875340509 FJMLEDAJDKQKOK-XMMPIXPASA-N 481.516 2.997 0 50 JFAA O=C(CCCn1cc(-c2cccc3[nH]ncc23)nn1)NC[C@@H](Cc1ccc(F)cc1)C(=O)O 1875353642 ARSYNYIGJUYCIL-MRXNPFEDSA-N 450.474 2.800 0 50 JFAA CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](c2cn(CCCC(=O)O)nn2)C2CC2)c1 1875355580 NGSQZJYAKRWOJN-IBGZPJMESA-N 498.005 2.754 0 50 JFAA CCn1ncc(Br)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2764831 BZQHKZGIKJUIHB-UHFFFAOYSA-N 451.306 2.509 0 50 JFAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc4sc5ccccc5n34)CC2)cc1 6154252 VRGQVUXPDRVJQB-UHFFFAOYSA-N 487.632 2.878 0 50 JFAA CCN1C(=O)C[C@@](CC(=O)N(C)CCc2cnn(C)c2)(c2cccc(C(F)(F)F)c2)C1=O 12051386 LSFPNMVMWGKFSM-NRFANRHFSA-N 450.461 2.547 0 50 JFAA COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N[C@H](CC(C)C)C(=O)O 12382149 VWFQSUWKJRZIJS-ZKTNYTPDSA-N 454.479 2.810 0 50 JFAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1Cl 13773785 XJDOBJQEZUGGHO-CYEGBWLXSA-N 468.918 2.790 0 50 JFAA COc1ccc(CN2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)c(C)c1C 14732170 JCPFLATZWLJXSW-QHCPKHFHSA-N 457.615 2.764 0 50 JFAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]12 14745196 BPNYFZMRLLCXJK-RBBKRZOGSA-N 480.565 2.677 0 50 JFAA COc1cccc(CN2CCN(C(=O)CC[C@]3(Cc4ccc(C)cc4)CCC(=O)N3)CC2=O)c1 15004541 LGFIMHDJLCMMIO-MHZLTWQESA-N 463.578 2.846 0 50 JFAA C[C@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1 253388513 PZIRYQMVBUHIEU-ZJOUEHCJSA-N 457.596 2.765 0 50 JFAA COc1ccc([C@@H]2Cn3nnc(CN4CCN(C(=O)Cc5c[nH]c6ccccc56)CC4)c3CO2)cc1 263615695 DRSUAIIVRVDSFQ-SANMLTNESA-N 486.576 2.926 0 50 JFAA C[C@@]1(CNC(=O)[C@H]2COc3ccccc32)CN(CC(=O)N(Cc2ccccc2)C2CC2)CCO1 1875329459 WYKWSROSCFAEEG-WNCULLNHSA-N 463.578 2.561 0 50 JFAA Cc1cc(Br)cc(Br)c1-[n+]1[nH]oc(=O)c1I 638921 MSIJYLNOZWBCBI-UHFFFAOYSA-O 460.871 2.683 0 50 JFAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 853182 RWLCZAQYDGYMMY-UHFFFAOYSA-N 463.531 2.630 0 50 JFAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2 12040062 MPWPDOFTKAHTSE-HXUWFJFHSA-N 463.582 2.518 0 50 JFAA COc1cc(CO[C@@H]2CN(C(=O)C(=O)c3ccccc3)CC(=O)N(C(C)C)C2)cc(OC)c1 14749057 OINOWNCHCMFVSG-JOCHJYFZSA-N 454.523 2.551 0 50 JFAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@H](C)N4CCOCC4)c(C)o3)cc2)o1 19745592 KKKAEJGKHPJMGD-INIZCTEOSA-N 482.537 2.979 0 50 JFAA CCNS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nc(N)cc(O)n2)c2ccccc2)cc1 253496470 FIMGLMYFUVSMOB-SFHVURJKSA-N 459.553 2.535 0 50 JFAA COc1ccc2cc1OCc1cn(nn1)CCOc1cc(ccc1C)C(=O)N1CCN(C2=O)[C@H](C)C1 1704316902 BGMBCORCYZQZGO-GOSISDBHSA-N 491.548 2.553 0 50 JFAA O=C(NC1CN(C(=O)C2CC2)C1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(S)nc2c1 2325828429 GSPHFUFGPAQDCY-UHFFFAOYSA-N 468.966 2.738 0 50 JFAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 8815965 OQCVVNVMHPXYPQ-GOSISDBHSA-N 459.568 2.692 0 50 JFAA COc1cc2c(cc1OC)CN(C(=O)c1cn(CC(C)C)cc(C(=O)NC(C)C)c1=O)CC2 12192159 VOIGLLVVSJACSE-UHFFFAOYSA-N 455.555 2.858 0 50 JFAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@H](C)CCn1cccn1)CC2 14532665 BEGAMYMJKRCHCJ-HXUWFJFHSA-N 469.586 2.616 0 50 JFAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCN(C2CCCC2)CC1 19732679 ANVTWMNQVKPPFW-MHZLTWQESA-N 478.568 2.895 0 50 JFAA CCCC(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 137335867 XHCAKSWEVHXUQE-HSMVNMDESA-N 465.834 2.755 0 50 JFAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 137483768 NLCOBXVNIUNOCV-FVCCEPFGSA-N 450.494 2.665 0 50 JFAA O=C1N[C@@H]2CCCC[C@H]2N(C(=O)NC2CCCCC2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 239203324 SDGIGRNYIWVPIX-SMIHKQSGSA-N 481.641 2.879 0 50 JFAA CCOC(=O)c1c(NC(=O)COC(=O)c2ccn(C)c(=O)c2)sc(C(=O)Nc2ccccc2)c1C 919267302 MLWNDVKYARARDC-UHFFFAOYSA-N 497.529 2.980 0 50 JFAA Cc1cc(S(=O)(=O)NC(=O)c2ccc3c(c2)CNC3=O)sc1C(=O)NC1CC(C(C)(C)C)C1 1875342495 UNQFNEBVGSWVCE-UHFFFAOYSA-N 489.619 2.973 0 50 JFAA CC[C@H](c1ccc(F)cc1)n1cc(C[C@@H](CC(=O)O)NC(=O)Cn2ccnc2C(C)C)nn1 1875355448 KSFPXMBOMGGIHK-AZUAARDMSA-N 456.522 2.939 0 50 JFAA COc1ccccc1-n1c(SCC(N)=O)nc2ccc(I)cc2c1=O 2860809 DPEFZTPGJZMCNT-UHFFFAOYSA-N 467.288 2.576 0 50 JFAA Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(c2ccc(Br)cc2)=NN1Cc1ccccc1 5295119 MAJGGTCTNAMBGR-UHFFFAOYSA-N 465.311 2.610 0 50 JFAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CN2CCCCC2)CC1)N(C)C(=O)Cn1cccn1 11881395 PDAJOWVGPWNETI-VWLOTQADSA-N 465.642 2.986 0 50 JFAA CCOC(=O)c1cnn(-c2ccccc2C)c1CN1CCC(C(N)=O)(N2CCCCC2)CC1 12040247 KWTDURSIGHHDAD-UHFFFAOYSA-N 453.587 2.663 0 50 JFAA CC(=O)N[C@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 13555811 INAHIBRUXCTUPO-CQSZACIVSA-N 450.779 2.603 0 50 JFAA COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)C[C@@H](c1ccccc1)c1ccco1)CC2 14991418 HIALVJIBEVMFFE-SFTDATJTSA-N 468.550 2.831 0 50 JFAA COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 16291278 GMJUQTHGFVIPBB-UHFFFAOYSA-N 466.003 2.935 0 50 JFAA COc1cccc2c1OCc1cn(nn1)CCOc1cccc(c1)C(=O)N1CCC(CC1)N(C)C2 1704321789 AGLVYMNPYUWXDR-UHFFFAOYSA-N 477.565 2.995 0 50 JFAA Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)[C@H]1CCCCN1C(=O)C1CCCC1 1875359636 LJHQZUQOFBIZMH-AZUAARDMSA-N 457.571 2.861 0 50 JFAA CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)N=C(O)N(c3ccc(Cl)cc3)C2=O)cc1 2867241 SUCLMCSWDCQQIJ-KRWDZBQOSA-N 490.847 2.796 0 50 JFAA COCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 10013996 MZMXMDWJYXPVTI-UHFFFAOYSA-N 455.374 2.793 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2ccccc2Cl)sc2c1CCN(C(=O)CSC)C2 12035701 ZDVUPAATFUAGIO-UHFFFAOYSA-N 489.040 2.914 0 50 JFAA O=C(Cc1cccc(F)c1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 14889632 QQSDAJVWUJKWOZ-FQRUVTKNSA-N 498.530 2.767 0 50 JFAA C[C@H](C(=O)NCc1cccc(OCCN(C)C2CCOCC2)c1)n1c(=O)oc2ccccc21 110801631 KOOWKFZDNZBBRB-GOSISDBHSA-N 453.539 2.962 0 50 JFAA CCOC(=O)c1ccc(NC(=O)COc2ccccc2[C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 1126934 KKSSCHPQDCRYFU-NRFANRHFSA-N 483.546 2.847 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 1212512 XFMUERNMRGROMZ-GSOQPGDSSA-N 492.553 2.844 0 50 JFAA COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(C(=O)c1cccs1)CC2 11813174 VRNZRDDMXPZTTN-UHFFFAOYSA-N 464.543 2.941 0 50 JFAA CO[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1 14999599 IPKSJUIMYGDNAJ-NVQXNPDNSA-N 465.550 2.575 0 50 JFAA O=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19333861 YZKHUGKYMRXCCF-ZYHUDNBSSA-N 464.596 2.652 0 50 JFAA COc1ccccc1NC(=O)Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O 44921188 CEAQENSVFJWKTC-UHFFFAOYSA-N 453.930 2.871 0 50 JFAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 239038509 DIPYURAAKXFSKI-QZNHQWIBSA-N 473.787 2.624 0 50 JFAA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239222107 UJOSZOXREULCJG-DNYKTSCQSA-N 458.308 2.617 0 50 JFAA C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 241124335 JHKIEQNSCXONIB-APIJFGDWSA-N 461.632 2.746 0 50 JFAA COC(=O)C[C@@H](c1c(O)ncc(C(=O)OC)c1O)c1cc2ccccc2n(CC(C)C)c1=O 253624022 ZWVJTEPSRJGADG-OAHLLOKOSA-N 454.479 2.945 0 50 JFAA biogenic O=C([C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1)N1Cc2cccnc2N2C[C@H](O)C[C@H]2C1 856608090 FEGWGMPFMDPXHS-OEMFJLHTSA-N 480.568 2.988 0 50 JFAA O=C(COc1ccc(Cl)cc1)N1C[C@H](CO)C2(C1)CN(C(=O)[C@H]1Cc3ccc(Cl)cc31)C2 1875320477 RDAUZSIPYQASQG-IERDGZPVSA-N 475.372 2.991 0 50 JFAA COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1 1875325014 GCCKBVDRUQTROK-VWLOTQADSA-N 487.604 2.986 0 50 JFAA C=CC(=O)N(C)c1ccc(C(=O)N2CCn3nc(C)c(I)c3C2)cc1 2325786949 KEPOCVPMTZRLGY-UHFFFAOYSA-N 450.280 2.601 0 50 JFAA CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cccc32)[C@H](C)CC1(C)C 1460218 BLRHOSLFJBCGSC-YDBLSZJJSA-N 450.491 2.993 0 50 JFAA biogenic Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)CC2)c1 8591300 CLDYKETYQKWKNQ-UHFFFAOYSA-N 472.593 2.823 0 50 JFAA CCOC(=O)N[C@@](Nc1sc2c(c1C(=O)OCC)CCN(C)C2)(C(=O)OCC)C(F)(F)F 8854916 UAYSHZWIZGGPHQ-SFHVURJKSA-N 481.493 2.892 0 50 JFAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)c4nccn4C)C3)CCC(=O)N2)c(F)c1 11788973 PIPQEXQCINSPSY-BVZFJXPGSA-N 470.545 2.661 0 50 JFAA COc1cc(CO[C@@H]2CN(C(=O)c3c4c(nn3C)CCCC4)CC(=O)N(C(C)C)C2)cc(OC)c1 14542490 ABWNZTRDTYFWCY-OAQYLSRUSA-N 484.597 2.594 0 50 JFAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(F)c(Cl)c1)CC2 14542532 GVFARQCLUBRDNU-UHFFFAOYSA-N 462.909 2.577 0 50 JFAA COc1cccc([C@@]2(CC(=O)N3CCC([C@H](O)c4ccccc4)CC3)CC(=O)N(C)C2=O)c1 14990993 CDKGCXBAXMEARR-RSXGOPAZSA-N 450.535 2.684 0 50 JFAA COCCNc1ncnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c12 14994648 LCNUAIDOZNEWIY-UHFFFAOYSA-N 469.567 2.745 0 50 JFAA CCOc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1 20321319 ROWOTZKRAATWEU-UHFFFAOYSA-N 496.427 2.817 0 50 JFAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCC(C)(C)N2CCOCC2)c1=O 20906650 UHAVCKWYCIZFKA-UHFFFAOYSA-N 460.619 2.722 0 50 JFAA N=C(N)Nc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@@H](C4)[C@]2(O)C3 100764695 XDKOGAAFSBGLBO-HZVPBQBQSA-N 471.561 2.878 0 50 JFAA in-vitro COc1cc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)[C@H]3C2=NC(=O)N3C)cc(OC)c1OC 253470748 CHWOBDDXTVCWEE-XOBRGWDASA-N 453.451 2.794 0 50 JFAA Cc1nc2nc(=N)[nH]n2c(C)c1CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 2325727586 XAOPWVYXMNKVQA-UHFFFAOYSA-N 464.961 2.637 0 50 JFAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNc4cccc(C(F)F)n4)c3C2=O)C(=O)N1 2325897323 UQBWACRHOMOWTQ-INIZCTEOSA-N 471.464 2.725 0 50 JFAA CCN(CC)CCNC(=O)c1c(CC2CCCC2)n(CCCN2CCCC2=O)c(C)cc1=O 12279268 DLBBIVUQOVHKBZ-UHFFFAOYSA-N 458.647 2.974 0 50 JFAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCCN2CCC(c3ccccc3)CC2)c1=O 14995257 OCKUVSURQWFWFE-UHFFFAOYSA-N 452.599 2.863 0 50 JFAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700340 YQUGSZNOMCFSGS-FGGAIWKESA-N 464.543 2.816 0 50 JFAA Cn1c(SCC(=O)NC2CCCCC2)nnc1[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 20427592 SWOZSMVXJVKVLI-KRWDZBQOSA-N 477.656 2.924 0 50 JFAA CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 100055899 LDEKQSIMHVQZJK-CAQYMETFSA-N 476.474 2.973 0 50 JFAA fda COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]42)c(OC)c1 245256575 RNAGIWXKFVEFRF-MNTGEYMXSA-N 476.485 2.804 0 50 JFAA Cn1nc(C(=O)N2CCN(Cc3nnn4c3CO[C@@H](c3ccccc3F)C4)CC2)c2ccccc21 263615054 AIFUPCXSFPNECU-HSZRJFAPSA-N 475.528 2.533 0 50 JFAA COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NCCOc3ccc(Cl)cc3)C2=O)cc1 334160302 AOINXZGGAKXXKL-HXUWFJFHSA-N 459.930 2.787 0 50 JFAA C[C@@]1(c2cccc(CNC(=O)NCc3cn(-c4ccccc4)nc3-c3ccncc3)c2)NC(=O)NC1=O 1322309037 YEZCNQQJJJVODM-MHZLTWQESA-N 495.543 2.988 0 50 JFAA CCCS(=O)(=O)N1CCC(NC(=O)NC[C@](O)(c2ccccc2Cl)C(F)(F)F)CC1 1875341668 BLWKNIOTWLRIBJ-KRWDZBQOSA-N 471.929 2.593 0 50 JFAA COc1cc2nc(N3CCN(C(=O)COc4c(C)cccc4C)CC3)nc(N)c2cc1OC 638587 GLKBINNQLAABAL-UHFFFAOYSA-N 451.527 2.574 0 50 JFAA CC(=O)Nc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3ccccc3C)CCCCC2)cc1 720212 PQRKWYCFBDLZDJ-UHFFFAOYSA-N 490.568 2.897 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(F)cc1 1170633 JEZGKVPYZBFODE-ZRELAVNMSA-N 482.533 2.955 0 50 JFAA Cc1cc(Cl)c(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1OCC(=O)NC1CCCCC1 2850641 IEKWOFSPMVYXDG-IBGZPJMESA-N 460.980 2.864 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1OC 6227774 VTVZUVQMRDUGPF-PZDOZLBDSA-N 478.526 2.536 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccccc1OC 6489461 LPIKHDHIQKREDW-YMFQVDJJSA-N 450.516 2.513 0 50 JFAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)[C@H]1COc3ccccc3O1)C2 11913394 YJFZIWROJVSDHA-HXUWFJFHSA-N 450.520 2.501 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1C)c(=O)n2Cc1ccco1 12445537 UTYSRDLXJVNZMJ-UHFFFAOYSA-N 496.907 2.895 0 50 JFAA O=C(NCCN1CCN(C(=O)c2cccc(Br)c2)CC1)C(=O)Nc1ccc(Cl)cc1 13563408 SMJZBGYJZBBFOK-UHFFFAOYSA-N 493.789 2.615 0 50 JFAA CN(C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nccs3)CC2)C1=O 14538595 LTJSZQRYRZMWFW-UHFFFAOYSA-N 455.628 2.936 0 50 JFAA O=C(c1ccccc1S(=O)(=O)NC[C@@H](O)COc1ccc(Br)cc1)N1CCCCC1 22258052 OYZUCYWZJYTQEE-QGZVFWFLSA-N 497.411 2.793 0 50 JFAA C[C@H](CCC(=O)NCC(=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]3C[C@H](O)[C@]12C 253608430 RFDAIACWWDREDC-LQXCWYALSA-N 465.631 2.565 0 50 JFAA in-vitro COc1cc(-c2noc(CCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)cc(OC)c1OC 299754443 PSDJRLCAASUBCL-AEFFLSMTSA-N 494.548 2.893 0 50 JFAA biogenic COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)sc1C 334162470 URJFADXUDCMSSC-CYBMUJFWSA-N 450.904 2.731 0 50 JFAA Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)CCC(=O)c3ccc4c(c3)OCCCO4)n21 918950305 GQOBOSQNDXPFCH-UHFFFAOYSA-N 476.489 2.757 0 50 JFAA CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H]1CC(=O)N(CCOc2ccccc2)C1 1875344606 MSWGSFQVFSMUTK-AOMKIAJQSA-N 459.493 2.515 0 50 JFAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(S(C)(=O)=O)CC1 1121746 PQVPRLGZJXMNOD-UHFFFAOYSA-N 453.611 2.866 0 50 JFAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 1142247 FGHNBIRSQZEPLP-UHFFFAOYSA-N 450.568 2.881 0 50 JFAA CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 8576338 SZCFAPDXBAOJLG-UHFFFAOYSA-N 452.539 2.568 0 50 JFAA Cc1cc(C)n([C@H](C)C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)c3cccs3)C2)n1 12149372 LJNZFAWVMYDNGD-QGZVFWFLSA-N 473.624 2.889 0 50 JFAA O=C1C[C@H](c2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2)CN1 12376636 WNJMWCMNFFJWLS-IBGZPJMESA-N 474.542 2.849 0 50 JFAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(c3cnccn3)CC2)CC(=O)N(Cc2ccccc2)C1=O 14994521 ZNCASHUZALDONK-MUUNZHRXSA-N 483.572 2.721 0 50 JFAA O=c1[nH]c(=S)[nH]c(O)c1C(c1ccc(Br)cc1)c1c(O)[nH]c(=S)[nH]c1=O 16184073 UMEFKESQQBXSIE-UHFFFAOYSA-N 455.315 2.532 0 50 JFAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cncn3C)C[C@@H]21 1875240291 PSYGTGFWCUPLMT-ZWKOTPCHSA-N 462.506 2.597 0 50 JFAA CN(C)[C@@H]1CC[C@H](C(=O)N[C@H](CC2CCOCC2)c2cn(-c3ccsc3C(=O)O)nn2)C1 1875355267 FOXGBOBEJNFIHD-GVDBMIGSSA-N 461.588 2.731 0 50 JFAA O=C(Nc1ccc(-c2n[nH]c(C[C@H]3CCOC3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387001 IVTKVELDOCLPHV-LJQANCHMSA-N 495.605 2.533 0 50 JFAA Cn1c(CNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1nccs1 2871737 NVGUDNHVHGDOMY-UHFFFAOYSA-N 467.374 2.695 0 50 JFAA CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(O)cc2)CC(=O)N(CCc2ccccc2)C1 14748531 UZJJRGJHBRSNLT-DEOSSOPVSA-N 453.583 2.533 0 50 JFAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1ccc(Cl)cc1)CC2 14878870 ZGROGFBSTAPJPC-UHFFFAOYSA-N 487.984 2.852 0 50 JFAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCCc1c[nH]c2ccccc12 245257249 XSNTVONXBCPHDQ-MXVIHJGJSA-N 496.633 2.728 0 50 JFAA Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1C 2863656 SMBVCQASDMBYEO-NRFANRHFSA-N 492.841 2.936 0 50 JFAA Cc1ccccc1C[C@@]1(C2CCN(C(=O)c3ccoc3)CC2)NC(=O)N(CCCN(C)C)C1=O 12244384 SKGWFQBPUNWYFE-SANMLTNESA-N 466.582 2.925 0 50 JFAA COc1ccc(CCN2C(=O)N[C@](NC(=O)CCc3ccccc3)(C(F)(F)F)C2=O)cc1OC 13153002 RYRVWYQEGBSMRU-QFIPXVFZSA-N 479.455 2.806 0 50 JFAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)c1cn3ccsc3n1)CC2 14530640 HBVXUVADTSRTBT-UHFFFAOYSA-N 461.551 2.526 0 50 JFAA Cc1nc(CC(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)cs1 14532179 WMPTVBMNCCQTHZ-UHFFFAOYSA-N 470.624 2.914 0 50 JFAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)C1 19739831 GDCWXJLZVKIVDW-IRLDBZIGSA-N 468.623 2.919 0 50 JFAA CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 114061330 WZRFLSDVFPIXOV-BSIFCXSSSA-N 498.653 2.808 0 50 JFAA in-vitro COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089371 XRPOXLARVNMOER-KRWDZBQOSA-N 471.510 2.549 0 50 JFAA Cc1cc(=O)c(O)c(C2(CC(=O)NCC(=O)Nc3nccs3)CCN(Cc3ccccc3)CC2)o1 1776111863 UVVGKCFUQKFPBS-UHFFFAOYSA-N 496.589 2.789 0 50 JFAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4C[C@@H](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 1857526077 JASYOPOIUHUBJK-KSWYFZQOSA-N 464.643 2.850 0 50 JFAA CC(=O)NC1(CC(=O)N2CCC[C@H]([C@H]3CCCN(C(=O)c4cn5cc(C)nc5s4)C3)C2)CC1 2325824553 GLPPNPIECKQEJM-OALUTQOASA-N 471.627 2.854 0 50 JFAA O=C1CC[C@H](N2Cc3ccc(C(=O)NCC4(c5ccc(Cl)cc5)CCOCC4)cc3C2=O)C(=O)N1 2325886879 MQPBMSVWRALHRT-NRFANRHFSA-N 495.963 2.579 0 50 JFAA Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1C 912426 DJRMBMBSJCAVOW-UHFFFAOYSA-N 479.624 2.883 0 50 JFAA CCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N 2886113 LIXHUQBBNZCTCB-UHFFFAOYSA-N 485.488 2.822 0 50 JFAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(OC)c(Br)c1 4090213 XOELAUOMTDQLPE-XLSPSMHOSA-N 457.317 2.624 0 50 JFAA CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1 6500739 UGKAQTMBZGXGIV-CHHLAKQQSA-N 480.517 2.828 0 50 JFAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)CC(C)C)C2)(c2ccccc2)C1=O 11783852 ZVFANSXLQDAWBY-IBVKSMDESA-N 456.583 2.964 0 50 JFAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@H]1CC=CCC1)CC2 11787817 RYSVKUVBIVESRF-FQEVSTJZSA-N 461.562 2.796 0 50 JFAA COC(=O)CN(C)C(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC2=CCCCC2)c1=O 12051317 LIITUDOZNFRGCW-UHFFFAOYSA-N 495.576 2.771 0 50 JFAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12124131 SVVCYKDSXMABFL-QPPBQGQZSA-N 470.541 2.920 0 50 JFAA COc1ccc(CN2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)cc1 14743891 MFQDZGBLYPNPMQ-UHFFFAOYSA-N 487.604 2.655 0 50 JFAA COC(=O)c1c(S(=O)(=O)NCc2ccc(C)cc2)sc2c1CCN(C(=O)C(C)C)C2 14992038 PSKGFNCLNXTJQC-UHFFFAOYSA-N 450.582 2.862 0 50 JFAA Cc1ccccc1[C@]1(CC(=O)N2CCC(N3CCOCC3)CC2)CC(=O)N(C2CCCC2)C1=O 15002427 YGTAMJHWQPKBAM-MHZLTWQESA-N 467.610 2.648 0 50 JFAA COC(=O)c1cc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(C(=O)OC)c1 18254411 CGJSSXBDSBQANY-UHFFFAOYSA-N 453.476 2.741 0 50 JFAA C[C@]1(C2CCN(C(=O)Cn3cnc4ccccc43)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 19742159 YKRHPTPTNFTKLX-HHHXNRCGSA-N 471.561 2.753 0 50 JFAA O=C(Nc1ccc(Cl)c(-n2nnnc2C2CC2)c1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328430 RHMLHJRVJIHNIB-UHFFFAOYSA-N 486.985 2.676 0 50 JFAA O=C(NC[C@@H]1CN(C(=O)c2cnnc(O)c2)Cc2ccccc21)[C@H]1CCCN1c1ccccc1 1875359899 SOQSYRMWCQITKX-NFBKMPQASA-N 457.534 2.707 0 50 JFAA COc1ccc(Br)c(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1 2325819912 UUEXUSUBHDHZLE-HIFRSBDPSA-N 481.368 2.872 0 50 JFAA COc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c(OC)c1 652433 DGBIMGCDMUBVIS-UHFFFAOYSA-N 490.319 2.713 0 50 JFAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN([C@H](C)Cc2ccc(O)c(OC)c2)CC3)CC1 11997556 KMSQDEMPCWLJJH-QUCCMNQESA-N 459.587 2.735 0 50 JFAA Cc1ccccc1[C@@]1(CC(=O)N(Cc2c(C)nn(C)c2C)C(C)C)CC(=O)N(CCN(C)C)C1=O 12041309 VULPLEXATHEQAR-MHZLTWQESA-N 481.641 2.731 0 50 JFAA COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 12380479 DCXBKVFMRSGKKK-INIZCTEOSA-N 451.976 2.852 0 50 JFAA O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1)c1cccnc1 13152851 KIOINNZZQKPVBB-HSZRJFAPSA-N 458.493 2.906 0 50 JFAA COC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@@]12C 253595936 LGILGNKVRXMEMW-HCKRFQOESA-N 466.571 2.523 0 50 JFAA CS(=O)(=O)N1CCC[C@H](c2nnc3sc(-c4ccccc4I)nn23)C1 826651553 OVXLKSBPRJGIIE-JTQLQIEISA-N 489.364 2.596 0 50 JFAA COCCOCCN1CC[C@]23C(=O)N(CC(=O)N(C)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952856032 DAHUBPCSFIDYLC-XTEPFMGCSA-N 493.604 2.622 0 50 JFAA O=C(O)c1cc(Br)cc(S(=O)(=O)Nc2ccc(-n3ccnc3O)cc2)c1F 1875254547 DLMFSWGQQPFCKP-UHFFFAOYSA-N 456.249 2.979 0 50 JFAA CCOc1cc(C=O)cc(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)c1OC(F)F 1875389561 SVKMXXBILJDMGZ-KRWDZBQOSA-N 458.417 2.927 0 50 JFAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccc(C(C)(C)C)nc3)c(Br)cc21 2325826179 SCAVHVLTKQZYFV-UHFFFAOYSA-N 467.389 2.811 0 50 JFAA Cc1onc(C2CCCC2)c1C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325826198 SZXKIKQCDOCDBV-UHFFFAOYSA-N 497.371 2.712 0 50 JFAA COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 857041 KWFPWWMTTLMYLK-UHFFFAOYSA-N 471.535 2.619 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3ccccc3C)CC2)(c2ccccc2OC)C1=O 11787420 KCYZJDFEKNEMPP-MUUNZHRXSA-N 493.604 2.776 0 50 JFAA Cc1nnsc1C(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 14541803 XQLJXWQTCPIBJG-UHFFFAOYSA-N 487.589 2.809 0 50 JFAA CC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)Cc1cccc(C(F)(F)F)c1)CC2 14879101 APXGRZWDFAAGGY-IBGZPJMESA-N 494.562 2.689 0 50 JFAA Cc1cc(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c(CC2CCCC2)n1CCN(C)C 14975417 XTYAXUKTIBNQBR-UHFFFAOYSA-N 451.615 2.808 0 50 JFAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)OCC(=O)c1ccc(Br)cc1 239212627 TVJBVDHEPWFWLX-BVBVUKCESA-N 458.308 2.618 0 50 JFAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)C1 299784308 LSAJKQCVKAAASP-FQRUVTKNSA-N 473.614 2.782 0 50 JFAA COc1ccc([C@@H](CC(=O)NC2CCN(CC(N)=O)CC2)c2ccc3cccnc3c2O)cc1 1776111159 CGNCDTRFFFAHAF-JOCHJYFZSA-N 462.550 2.537 0 50 JFAA CCc1ccc(O[C@H]2CCCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)c3cccc(C)c3)C2)nc1 1875268409 FRZRFAGPXHCRTP-VXKWHMMOSA-N 487.622 2.556 0 50 JFAA COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)COc1ccc(C)cc1)CC2 11970795 OZZDXUZMWYRCIL-UHFFFAOYSA-N 493.535 2.698 0 50 JFAA COC(=O)c1cccc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@H](OCC3CC3)C2)c1 14530473 YBNXCEMINAZHBC-QHCPKHFHSA-N 466.534 2.762 0 50 JFAA O=C(COc1ccccc1)NCc1nnc2n1CCN(C(=O)c1csc3c1CCCC3)CC2 14963845 RJSIQNHSSDMSQR-UHFFFAOYSA-N 465.579 2.612 0 50 JFAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2ccc3nccnc3c2)(c2ccccc2C)C1=O 15005967 LTJQTDPMVFHPIC-AREMUKBSSA-N 460.534 2.630 0 50 JFAA CCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc(C(N)=O)c1C 16481841 ZXZIBOINXDJNEH-UHFFFAOYSA-N 464.975 2.746 0 50 JFAA COCCN(Cc1cc2ccc(OC)cc2nc1N1CCN(C(C)=O)CC1)C(=O)c1cncs1 20777199 FPYIIFUZQONIBV-UHFFFAOYSA-N 483.594 2.657 0 50 JFAA O=C(c1ccccc1S(=O)(=O)NC[C@H](O)COc1ccc(Br)cc1)N1CCCCC1 22258047 OYZUCYWZJYTQEE-KRWDZBQOSA-N 497.411 2.793 0 50 JFAA O=S(=O)(c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCOCC1 55060350 VRSCYPWKQFBNPW-QPJJXVBHSA-N 486.663 2.735 0 50 JFAA COCCn1ccc2c(NC(=O)C[C@H]3NC(=O)N(Cc4ccc(OC)cc4)C3=O)cccc21 206232176 MAYWUKMQYSKQMW-HXUWFJFHSA-N 450.495 2.746 0 50 JFAA 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COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1 38256220 WPDCHTSXOPUOII-UHFFFAOYSA-N 479.559 2.724 0 50 JFAA investigational C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 252443958 FGTDBTKNSGMOBC-RXFWQSSRSA-N 478.549 2.569 0 50 JFAA CCC(CC)NC(=O)c1nnc(N2CCC[C@@H](NC(=O)C(C)(C)C)C2)n1CCn1cc(Cl)cn1 1496955242 QWEILGLOFZCZHB-GOSISDBHSA-N 493.056 2.878 0 50 JFAA Cc1cccc2cc(S(=O)(=O)Nc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)sc12 2325896399 XVBIOHORWWBTDH-QGZVFWFLSA-N 469.544 2.772 0 50 JFAA CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 666037 IOZIQJDXNLYPSZ-UHFFFAOYSA-N 451.589 2.531 0 50 JFAA C=CS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(C)=O)C(Cl)(Cl)Cl)c(OC)c1 1232172 OJASIDWAZGGTHW-GFCCVEGCSA-N 460.792 2.731 0 50 JFAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc2c1CCCC2 2732612 FLGMDDOVRVOBOP-OAHLLOKOSA-N 494.639 2.885 0 50 JFAA CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 6228158 XUATZVMWSSHBTJ-PBJWJZLWSA-N 488.312 2.909 0 50 JFAA COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 10042318 AMMWFNPBNBUTRK-UHFFFAOYSA-N 460.486 2.634 0 50 JFAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C)c1)c(=O)n2-c1ccccc1OC 12462828 AGFJLOLGDWRPBO-UHFFFAOYSA-N 488.500 2.598 0 50 JFAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2 14540926 IHSBWHMMTKJTOS-UHFFFAOYSA-N 481.549 2.897 0 50 JFAA CC(=O)Nc1ccc(CN2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)cc1 14748109 GYZVQOSDHYAGJK-UHFFFAOYSA-N 473.577 2.921 0 50 JFAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@H]12 14752501 IVEONJDJCNYVBZ-RBUKOAKNSA-N 477.508 2.790 0 50 JFAA CC(C)CC[C@]1(C2CCN(C(=O)[C@@H]3CC(=O)c4ccccc43)CC2)NC(=O)N(CCN(C)C)C1=O 14889304 WTBNTIKPCHTJLX-AJTFRIOCSA-N 482.625 2.884 0 50 JFAA CCCCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cn(C)nc2C)C3=O)CC1 15071498 ZWFJFODQHATFSN-UHFFFAOYSA-N 451.571 3.000 0 50 JFAA COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)ccc1OCC(=O)O 218167021 OLWJIJLMSRDURX-ORAYPTAESA-N 477.539 2.553 0 50 JFAA COc1ccc([C@H]2Cn3nnc(CN4CCC(NC(=O)COc5ccccc5)CC4)c3CO2)cc1 263615467 COBAQYZUSJWYQJ-RUZDIDTESA-N 477.565 2.718 0 50 JFAA O=C(CSc1nnnn1CC(F)(F)F)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 1875258559 YQOKJLATZCUAMI-UHFFFAOYSA-N 483.303 2.619 0 50 JFAA COc1ccccc1[C@H](CNC(=O)[C@H]1CCc2nnnn2C1)NC(=O)CCc1ccc(Cl)s1 1875362929 ZBANKMKINGNZNI-YOEHRIQHSA-N 489.001 2.566 0 50 JFAA CCOC(=O)[C@H](Cc1cc(Br)sc1Br)NC(=O)c1cc(CN)on1 2325865983 WPYULEIEASVVJL-JTQLQIEISA-N 481.166 2.624 0 50 JFAA CC(=O)c1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 1147517 MJSXGHLVLIKVOH-UHFFFAOYSA-N 472.304 2.899 0 50 JFAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2800007 QHJMWGJIPVNUJP-DMVFFGLYSA-N 456.955 2.668 0 50 JFAA COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c(N)c2)cc(C(=O)OC)c1 8686932 XQXBQBIQPQXQQD-UHFFFAOYSA-N 470.507 2.650 0 50 JFAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)cc1OC 9041161 OEKUNQMOVBHIHU-AWEZNQCLSA-N 478.592 2.813 0 50 JFAA CN(Cc1ccon1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11841146 DQKCIZGBOGHEEE-VWLOTQADSA-N 461.474 2.649 0 50 JFAA COc1cc(CN2CCC([C@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)cc(OC)c1OC 12166896 WKLKQNIETYDPBR-VWLOTQADSA-N 471.529 2.884 0 50 JFAA CCC[C@]1(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O 12510126 QUDIWOVIXIQYPD-AREMUKBSSA-N 478.549 2.996 0 50 JFAA CCC[C@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O 15002923 BALBPRMPQNPNJO-HHHXNRCGSA-N 492.576 2.925 0 50 JFAA COc1ccc(CN(Cc2cccnc2)C(=O)Cn2nc(C)nc2C)cc1OC[C@@H]1CCOC1 299763463 WASVTEJNFVVMTJ-JOCHJYFZSA-N 465.554 2.943 0 50 JFAA Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CCC(OCc4ccccc4)CC3)CC2)c1 495336224 FCMZJTQUWALPBK-UHFFFAOYSA-N 471.623 2.655 0 50 JFAA COc1ccc(N2C(=O)N[C@H](CCC(=O)N[C@@H]3CCc4cc(OC)c(OC)cc43)C2=O)cc1 886025698 VMQIXXROMQASLZ-RTBURBONSA-N 453.495 2.721 0 50 JFAA CCOCCNC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C[C@H]1CCOC1)C(=O)CCF 2325823447 SSZKDAAXHQDJCE-YKSBVNFPSA-N 469.642 2.777 0 50 JFAA CCn1cc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C)c(C(=O)NC)n1 2798940 JOQVMNKDYOLQBG-QMMMGPOBSA-N 451.247 2.749 0 50 JFAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(Cc1cccc(OCCO)c1)C2 14536290 OOVGQYMXTOZJCP-UHFFFAOYSA-N 489.620 2.795 0 50 JFAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccnc3)cc(-c3ccccc3)c2)CC1 14538763 PLTWCWKXKPXOFK-UHFFFAOYSA-N 450.564 2.615 0 50 JFAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCN(c3ccccc3O)CC2)c1=O 14984269 NOQYWFUNKZWHPF-UHFFFAOYSA-N 468.598 2.948 0 50 JFAA COCc1ccc(CN2CCc3c(C(=O)NCc4cccc(OC)c4)c(OC)cc(=O)n3CC2)o1 23337310 SHRRJQLACZYWPB-UHFFFAOYSA-N 481.549 2.593 0 50 JFAA COC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccc(OC(=O)/C=C/c5ccc(OC)cc5)c4)C(=O)[C@H]13)O2 261490712 KLHBTTYTNNEIKG-RWASHKSTSA-N 475.497 2.769 0 50 JFAA O=C(N[C@H]1CCCN(c2ccc(Br)cc2)C1=O)c1ccc(=O)n(-c2ccccc2)n1 1857530289 XRFWOORKMJFBBQ-IBGZPJMESA-N 467.323 2.920 0 50 JFAA CC(=O)N1C[C@H](C(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)Oc2ccccc21 1875288399 ZWJMQORBUOSODG-UZUQRXQVSA-N 483.532 2.909 0 50 JFAA COC(=O)CCc1csc(NC(=O)N[C@@H](C)c2ccc(N3CCCS3(=O)=O)cc2)n1 1875309131 SLOYGHYCFPGZKB-ZDUSSCGKSA-N 452.558 2.671 0 50 JFAA CC(C)S(=O)(=O)N1CC[C@H](NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)[C@H](C)C1 1875313305 OMGUQVJMHLMNGN-APWZRJJASA-N 476.565 2.986 0 50 JFAA CC(=O)c1c(C)nn(CC(=O)N2CCCCNC(=O)C[C@@H](c3ccccc3)NCCC2)c1C 2356160188 HLQGPSSGFFBZGB-QFIPXVFZSA-N 453.587 2.552 0 50 JFAA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Br)c1)[C@H]1C(=O)c3ccccc3C1=N2 852623 XOQZTAPCRBYCKW-HZPDHXFCSA-N 450.292 2.925 0 50 JFAA Cc1cccc(N2CCN(C(=O)C[C@]3(c4ccccc4F)CC(=O)N(CCN(C)C)C3=O)CC2)c1C 12246937 YTKLDDPUACDTIQ-MUUNZHRXSA-N 494.611 2.740 0 50 JFAA COCCCN1C(=O)C[C@](CC(=O)N(C)CC[C@H]2CCCCO2)(c2ccccc2OC)C1=O 12331611 XEKKKLPHKZFKBW-KBMIEXCESA-N 460.571 2.536 0 50 JFAA CC(C)/C=C/C(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1 14963064 BBOLXIGTRTXODH-REJWQLKLSA-N 458.578 2.671 0 50 JFAA O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1cnn(Cc2ccccc2)c1 14970505 VLMCAUUZOFUGBS-SANMLTNESA-N 460.534 2.948 0 50 JFAA CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 100800723 YZWQPKKPACWAMW-QFIPXVFZSA-N 493.560 2.822 0 50 JFAA biogenic C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CCc2ccccc2C1 245310366 ILRSWSUDULNORQ-ONTIZHBOSA-N 483.634 2.861 0 50 JFAA COc1ccccc1[C@]1(CC(=O)N2CCCN(Cc3cccs3)CC2)CC(=O)N(C)C1=O 299758067 AJCZBDPBMBUMEY-XMMPIXPASA-N 455.580 2.508 0 50 JFAA Cn1c(O)nc2ncc(-c3cccc(C(=O)NC[C@H]4CN(C(=O)c5ccccc5)[C@H]5CCN4C5)c3)cc21 475228791 FAYDRAHHTSWSPT-GOTSBHOMSA-N 496.571 2.670 0 50 JFAA CC(C)S(=O)(=O)N1CC[C@@H](NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)[C@H](C)C1 1875313312 OMGUQVJMHLMNGN-VQIMIIECSA-N 476.565 2.986 0 50 JFAA COc1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(OC)cc3)c2)cc1 1112945 OSBRWGNZHULREZ-UHFFFAOYSA-N 476.576 2.661 0 50 JFAA CN1CCCC[C@@H]1C(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11786036 IZXZTGMTSDPFMU-RLWLMLJZSA-N 495.649 2.856 0 50 JFAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N[C@H](C)c4cn(C)nc4C)CC3)cc2)CC1 11790513 NUFGZPWQEUULJP-LJQANCHMSA-N 482.629 2.962 0 50 JFAA C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1ccc(C(=O)Nc2ccc3c(c2)OCCO3)n1 20617019 SGPAPBHMRQWNCV-AWEZNQCLSA-N 450.451 2.878 0 50 JFAA CN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 245309457 DDDNREBIPZZYKB-KESTWPANSA-N 475.586 2.685 0 50 JFAA CC(=O)Nc1cccc(N2C(=O)[C@@H](CCC(=O)N3CCO[C@@H](c4ccccc4)C3)N=C2O)c1 252479399 BEEYNZMRYXNWSU-NHCUHLMSSA-N 450.495 2.655 0 50 JFAA C[C@@H]1CN(C(=O)c2cc3cccnc3[nH]2)CC2(CCN(C(=O)c3cccc4[nH]ncc34)CC2)O1 1875360355 GJLAURAABNMQTI-MRXNPFEDSA-N 458.522 2.975 0 50 JFAA C[C@](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)(C(N)=O)c1ccccc1 2325729126 SZAXOQMOSDHBEV-CJFMBICVSA-N 465.575 2.757 0 50 JFAA CN1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCN(C)CC4)cc3)cc2)CC1 908328 FSBPKYUURRDTRH-UHFFFAOYSA-N 450.587 2.836 0 50 JFAA O=C(NCc1nnc2n1CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2)c1cccc(F)c1 11880321 UCFSRKCPWWRNPX-UHFFFAOYSA-N 451.546 2.948 0 50 JFAA O=C(NC[C@@H]1CCC2(CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)O1)C1CCCCC1 11964142 JVWTUYSQRAKCNA-IBGZPJMESA-N 455.555 2.831 0 50 JFAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3cnc4ccccn34)CC2)cc1 12246579 YLRFGJACFKTNOU-DEOSSOPVSA-N 475.593 2.799 0 50 JFAA COCCn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1cc3c(cc1Cl)OCO3)C2 14538964 TWOFPXXPTUUFFF-UHFFFAOYSA-N 483.956 2.795 0 50 JFAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1scc3c1OCCO3)CC2 14733109 AZLRFWQTKLJAMQ-UHFFFAOYSA-N 454.508 2.534 0 50 JFAA O=S(=O)(CC1CC1)c1ncc(CN2CCC(N3CCCCC3)CC2)n1C[C@H]1CCCO1 19224750 PDEXIEWRKAXUPV-JOCHJYFZSA-N 450.649 2.696 0 50 JFAA Cc1cc(=O)c(C(=O)NC[C@H]2CCCO2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 20451479 QGBLWMSCFYUKRY-JOCHJYFZSA-N 471.573 2.518 0 50 JFAA CN1CCN2c3ccccc3C[C@@]3(C(=O)N=C(O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 245328661 WCENQFFHLMJQPZ-GCJKJVERSA-N 458.440 2.856 0 50 JFAA CC(=O)c1ccc(S(=O)(=O)NCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1 1875254487 OMMYFRIAPIEYBA-UHFFFAOYSA-N 454.552 2.629 0 50 JFAA Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1S(=O)(=O)Cc1noc(C2CC2)n1 1875343522 MDVFHYCXRAMQOW-IBGZPJMESA-N 457.556 2.712 0 50 JFAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCCC[C@H]4c4nc5ccccc5o4)ccc3C2=O)C(=O)N1 2325896230 UNXHXQSGMZPRQP-PMACEKPBSA-N 472.501 2.956 0 50 JFAA CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2 2870433 SUXCRSHRPGWQMJ-UHFFFAOYSA-N 456.973 2.884 0 50 JFAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1OC 9041158 OEKUNQMOVBHIHU-CQSZACIVSA-N 478.592 2.813 0 50 JFAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC[C@@H](C)c1ccc(C)o1)CC2 12165801 SWXUCUQOIAZQBV-GOSISDBHSA-N 485.581 2.589 0 50 JFAA Cc1nc2sccn2c1CN1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCc2ccccc2)C1 14732948 VLZOPGMYAFCBPU-QFIPXVFZSA-N 495.649 2.946 0 50 JFAA CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14753022 PZBCIZIIMINSBK-YZUZCNPQSA-N 467.589 2.898 0 50 JFAA COCCN1C(=S)N[C@H]2c3cc(OC)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(OC)cc1 242548066 LBEFVBCAQWKDMX-QTEQDKRBSA-N 457.552 2.945 0 50 JFAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCCN2CCN(C)CC2)cc1 824692132 SDFIETMHRODLED-UHFFFAOYSA-N 453.539 2.666 0 50 JFAA C[C@@]1(c2cccc(CNC(=O)NCc3cc(-c4ccc(F)cc4F)on3)c2)NC(=O)NC1=O 1221679092 UFIFRZROYADJHR-QFIPXVFZSA-N 455.421 2.674 0 50 JFAA