smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)c(Cl)c(Br)c1O 679290 SLEBEBOAGOAPBI-QGZVFWFLSA-N 496.814 4.638 0 50 JJAA COc1ccc(-c2cc(=O)c3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3o2)cc1 955673 FRMQCCXDZNAVJU-UHFFFAOYSA-N 462.454 4.714 0 50 JJAA biogenic CCOc1cc(-c2cc(I)c(O)c(OC)c2)cc(=O)c2c(C)oc(C)c12 1106318 ZAPOQLOXMCWMPI-UHFFFAOYSA-N 466.271 4.794 0 50 JJAA biogenic O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)o1 1129785 GJTFIDFYFXBBAV-UHFFFAOYSA-N 488.769 4.910 0 50 JJAA Cc1cc(C)n(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@@H](C(C)(C)C)C5)o2)n1 2778334 ORVNFXCTTWHNHA-QGZVFWFLSA-N 493.633 4.756 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3N2)cc1OC 2883145 WUVWDMCGCDEYFM-PGRDOPGGSA-N 486.494 4.759 0 50 JJAA CC(C)C(NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)C(C)C 2937479 NACVZIZCUTUZFG-UHFFFAOYSA-N 457.423 4.986 0 50 JJAA COc1cccc2c1OCCCN(C(=O)CC[C@]1(Cc3ccc4ccccc4c3)CCC(=O)N1)C2 12034804 XSFRCIMJGICXOX-LJAQVGFWSA-N 472.585 4.631 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)CCC(=O)N2)cc1 12198641 RSRAWZRXMNFGPX-NDEPHWFRSA-N 490.673 4.841 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1ccc3[nH]ccc3c1)CC2 12278898 WBSWQWUNAMHFIC-SXOMAYOGSA-N 494.595 4.627 0 50 JJAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)[C@@H]3CC35CCC5)C4)cccc2n1 14538557 KRKZBCGAALGZBM-DEOSSOPVSA-N 453.586 4.857 0 50 JJAA CC(C)(C)NS(=O)(=O)c1cc(NCc2ccccc2)cc(C(=O)Nc2cccc(F)c2)c1 14740589 MJCCOZRMRDVPBL-UHFFFAOYSA-N 455.555 4.767 0 50 JJAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)[C@@H]1CCO[C@H](C(C)C)C1 14882750 SESDIZRLQDTINE-BWKNWUBXSA-N 490.604 4.684 0 50 JJAA COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](N2CCc3ccccc3C2)C4)cc1 14994168 KROPBPDWETUOSO-QFIPXVFZSA-N 471.626 4.625 0 50 JJAA O=C(NCc1ccco1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1Cl 15685862 DXAYZZYQMSAZNG-UNOMPAQXSA-N 459.727 4.783 0 50 JJAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1ccc(F)cc1 16265847 ZSDSZLRPCFBSKH-BVXNIFABSA-N 488.559 4.760 0 50 JJAA COc1ccc(-c2nc(CN3CCN(C4C5CC6CC(C5)CC4C6)CC3)c(C)o2)cc1OC 20255191 QAPRBIHGJLGHPJ-UHFFFAOYSA-N 451.611 4.610 0 50 JJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCCCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 20352642 GTYROFSDIAKYLM-HDICACEKSA-N 481.420 4.858 0 50 JJAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5Cl)c(=O)c34)C2)c1 20600496 IUBKHXBUROCQMX-GOSISDBHSA-N 466.006 4.815 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)cc1 136059558 KBTZJIFIWCYOIG-YQQAZPJKSA-N 476.501 4.559 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3OC)C2)c1 170615712 PQKPTSNNXWQILN-XMMPIXPASA-N 466.559 4.561 0 50 JJAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCCc1c[nH]c2ccccc12 253470654 VNLJZYLUSHPOJT-OAQYLSRUSA-N 496.519 4.590 0 50 JJAA COc1ccc(O)c(-c2ccc3c(O)nc(=S)n(CCc4ccc(OC)c(OC)c4)c3n2)c1 1857526935 RXNGQQJWPBQZJD-UHFFFAOYSA-N 465.531 4.507 0 50 JJAA C[C@H]1C[C@](C)(C(=O)NC[C@]2(c3ccccc3)C[C@@H](NC(=O)C3C[C@H]4CC[C@H](C3)C4)C2)C[C@@H](C)O1 2325853632 XBPXVPACMOEZCK-YEXCMTEUSA-N 466.666 4.739 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 1091384 IKJXZEAVVSLPCA-FGEXJBCWSA-N 472.338 4.589 0 50 JJAA CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 1112356 FYYNTFGVKGSWGR-UHFFFAOYSA-N 456.951 4.761 0 50 JJAA Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 1145411 DHUZTXCWPHNPPD-UHFFFAOYSA-N 466.632 4.695 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1186108 MHVLAYOPSKHVHM-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA O=S(=O)(Nc1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 1209328 HVKQDNGNXSRNRV-UHFFFAOYSA-N 464.568 4.955 0 50 JJAA COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1[C@H](C(=O)OC)CC2 1773512 SNYKDTAMQVRXDX-QGZVFWFLSA-N 473.591 4.833 0 50 JJAA Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)cc2)cc1 2812856 BDFUCKRKQITJKK-OAHLLOKOSA-N 466.584 4.853 0 50 JJAA C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C 2840999 RKFWMUIQGBFUNJ-LLVKDONJSA-N 498.823 4.997 0 50 JJAA COc1ccc(CCNC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1OC 2967581 YOZBCODSVKGEHG-BWAHOGKJSA-N 472.585 4.957 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c(Br)c3)cc2)CC1 4109504 ITULOJAWJJTOFR-UHFFFAOYSA-N 474.399 4.549 0 50 JJAA Cc1c(C(=O)N[C@H](c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2cccs2)n1 11908954 DQEIMZQINQUNON-HSZRJFAPSA-N 452.543 4.614 0 50 JJAA Cc1nonc1CN(C)Cc1cccc(O[C@@H](C)CNC(=O)c2[nH]c3ccc(Cl)cc3c2C)c1 12034457 RKWGLQLXFJWCNH-HNNXBMFYSA-N 481.984 4.650 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3Cc4ccccc4C3)cnc2n1CC(C)C 14534629 UJXPBYHGRDEASK-UHFFFAOYSA-N 472.545 4.904 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2F)C4)cs1 14884503 NDDNSDJMAGQKQZ-WMLDXEAASA-N 468.623 4.661 0 50 JJAA Cc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2Cc2ccccc2)cc1C 16312627 QESMTXGMARMBOB-UHFFFAOYSA-N 465.604 4.710 0 50 JJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)cc1 16448557 MYDBGBOTDFIVEK-QFIPXVFZSA-N 463.559 4.821 0 50 JJAA COC(=O)c1sc2cc(NC(=S)N3CCN(c4ccc(O)cc4)CC3)ccc2c1Cl 20220587 UKFKCUKAQXSHOM-UHFFFAOYSA-N 461.996 4.566 0 50 JJAA COc1ccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)C(=O)O)c(OC)c1 71788204 BTEPUGBDZZZLCU-KRWDZBQOSA-N 461.514 4.928 0 50 JJAA in-vitro O=C(c1ccc(Cl)s1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753062 BBKVYJCHDKZHDS-UHFFFAOYSA-N 465.804 4.907 0 50 JJAA FC(F)(F)c1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc5c(c3)OCO5)OC4)n2)cc1 263617074 LXWSMBKBNDDZKN-LJQANCHMSA-N 456.380 4.619 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3ccc(-c4ccccc4C(=O)O)o3)C2=C1O 888088452 ALPPMFQKHNWEQL-XMMPIXPASA-N 467.481 4.986 0 50 JJAA CC(=O)NCc1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2cccc(CO[C@H]3CCC[C@@H](C)C3)c2)cc1 1875252824 PLOZJOONCKVFAW-JAMKYWPSSA-N 491.632 4.661 0 50 JJAA COc1ccc(OC)c([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)c1 632241 JKZARSRSBSAWOD-RPBOFIJWSA-N 456.477 4.647 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl 855870 ACVJUVDMGUKSQV-UHFFFAOYSA-N 471.804 4.966 0 50 JJAA O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1c1cccc(Cl)c1 1011747 LJKXZFWQUUDWDL-AUWJEWJLSA-N 457.676 4.891 0 50 JJAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 1069751 UWHREKSMQAFXFP-RUZDIDTESA-N 484.335 4.772 0 50 JJAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1 1146322 YBYLHWAFYDRSBW-UHFFFAOYSA-N 470.776 4.586 0 50 JJAA Cc1ccccc1CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 1152584 MTPSNEKWDIHZBL-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA Cc1ccc(CNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 1173419 VJLZNKYRAZTKCK-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA CC(=O)Oc1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(OC(C)=O)cc5)o4)c3)o2)cc1 1214276 LMAVKFQWBQJQKV-UHFFFAOYSA-N 482.452 4.971 0 50 JJAA CCOc1c(I)cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1OC 2844823 FLDQANWMVPNTSW-DHDCSXOGSA-N 483.689 4.696 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1Cl 2876616 BGHHKWLGJZWSAT-UHFFFAOYSA-N 493.368 4.857 0 50 JJAA COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2ccc(F)cc2)cc1 3006352 WUGIKSNMIAWWNO-DEOSSOPVSA-N 465.521 4.599 0 50 JJAA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3C)[C@@H](c3cccc(Br)c3)[C@H]2C1=O 11617191 UZERHSVQCGYKMO-XPWALMASSA-N 493.357 4.817 0 50 JJAA CCC[C@]1(C2CCN(C(=O)CCc3ccc(C)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11870705 WKQKUXFSVGUUOE-HHHXNRCGSA-N 481.662 4.561 0 50 JJAA COc1ccc([C@H](C)N(C)C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)cc1 11910830 YAJOCSZFEBZFIX-AFJIDDCJSA-N 470.569 4.598 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)NCCc3ccc(Cl)cc3)CCC(=O)N2)c2ccccc12 12035790 RRCNSFZWFWUIOT-MHZLTWQESA-N 464.993 4.832 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@H](C)CCCC(C)(C)O)c3C3CC3)n2)c(C)s1 14962045 UAEMAJWIBOEZJB-OAHLLOKOSA-N 467.639 4.945 0 50 JJAA CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)cc1 14994083 VUIJVSKSQFNMQA-GDLZYMKVSA-N 491.655 4.781 0 50 JJAA O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 16183326 PPVREXQSNPWRNV-OPYAIIAOSA-N 464.827 4.704 0 50 JJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3cn4ccccc4n3)CC2)cc1OC 19112333 KHVBCUGLJKAEBP-UHFFFAOYSA-N 499.546 4.985 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=S)Nc3ccccc3)C2=O)cc1 100567950 GBGLUBDVXRXGED-QFIPXVFZSA-N 463.559 4.600 0 50 JJAA Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 247661009 SEENHHPRYAMRRW-IFBUNOGVSA-N 492.597 4.562 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc(-c3ccccc3)no1)C2 299757680 IOUIEMASXDWVJH-UHFFFAOYSA-N 498.608 4.895 0 50 JJAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)c2)C1 1435829426 FPGLBAPVKPKPJK-ZCNNSNEGSA-N 454.636 4.723 0 50 JJAA Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)NC[C@@](C)(O)c3ccc(F)cc3)cc2Cl)n1 1875327302 USRUJNIXBUWFQL-UPCLLVRISA-N 487.963 4.521 0 50 JJAA CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)N3C)cs1 2325862039 GZCCQVYMMCKWCH-MRXNPFEDSA-N 478.574 4.578 0 50 JJAA COc1cc(C(=O)NCc2ccccc2)cc(I)c1OCc1ccccc1 1071774 PTKUODFUUGWJLX-UHFFFAOYSA-N 473.310 4.809 0 50 JJAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)c1 1154298 UJWGUVNNZHNLJN-UHFFFAOYSA-N 465.461 4.689 0 50 JJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 1175215 BPKBBKLXUNQAIV-MHZLTWQESA-N 489.527 4.987 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(OC(F)(F)Cl)cc1 1425455 YTAPPEFOGCXMLS-UHFFFAOYSA-N 471.938 4.762 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3n2)cc1 2770543 VFBSCUPDQHAZDC-UHFFFAOYSA-N 474.471 4.840 0 50 JJAA Cc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1Br 2836258 NLKVGCPNALOLSQ-UHFFFAOYSA-N 473.392 4.976 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C(=O)Cc1csc(-c3ccccc3)n1)C2 12217379 JKLAJGCPGOVBDY-UHFFFAOYSA-N 488.638 4.632 0 50 JJAA O=C(c1ccc(-n2ccnc2)cc1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 12218717 DUOKBMKYOGSMLF-MHZLTWQESA-N 468.557 4.668 0 50 JJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2 14887177 KLYGXIUTXPJOKM-HSZRJFAPSA-N 474.582 4.680 0 50 JJAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 16346222 IGJYJICTWJTDPV-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4nn(Cc5ccc(F)cc5)cc4Cl)C(=S)N32)cc1 20607431 INYMOTGZPITZJB-WIYYLYMNSA-N 472.998 4.780 0 50 JJAA Cc1ccc2c(c1)/C(=C\c1nc3ccccc3c(=O)n1-c1ccc(Br)cc1)C(=O)N2C 32674651 GJESGPILLPCUAQ-XSFVSMFZSA-N 472.342 4.974 0 50 JJAA Cc1cc(=O)oc2cc(NC(=S)N3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc12 50106693 PKRBFWQOISGQCI-UHFFFAOYSA-N 462.402 4.923 0 50 JJAA Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccc(F)cc4)S(C)(=O)=O)cc3)sc2c1 656141 QMRUFBJCYPXZFX-UHFFFAOYSA-N 469.563 4.816 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)n1 919750 RRTLGXBUQUMOIR-QFBILLFUSA-N 470.455 4.942 0 50 JJAA C[C@H](C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1)N1C(=O)c2ccccc2C1=O 991741 YFPIFXTYCMCLEB-CQSZACIVSA-N 465.303 4.865 0 50 JJAA COc1ccccc1NC(=O)CSCc1nc2ccccc2c(=O)n1-c1ccccc1Cl 1102343 AMCWQFZEYKVQBN-UHFFFAOYSA-N 465.962 4.920 0 50 JJAA COc1ccccc1NC(=O)C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccccc1Cl 1123140 FQPVRQZOLDBYQJ-OAQYLSRUSA-N 479.989 4.880 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1207938 IUCLZMWHSBNPIW-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA CS(=O)(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 2418919 VXOPONBSYVSEDZ-UHFFFAOYSA-N 479.226 4.705 0 50 JJAA biogenic CCCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OC 2818449 DFUXIJSGNGVFAO-IBGZPJMESA-N 490.423 4.678 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(Cl)cc1Cl 2880910 IOWJSNBKUBSFLQ-UHFFFAOYSA-N 486.602 4.814 0 50 JJAA O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 11790982 VJNKGRUSWLCZIM-WUFINQPMSA-N 467.613 4.534 0 50 JJAA CCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3ccccc3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 12098025 GSNLJRWMPARVSD-IBVKSMDESA-N 486.534 4.908 0 50 JJAA CC(=O)N1CCN(c2nc3ccc(C)cc3cc2CN(CCC2=CCCCC2)C(=O)C2CC2)CC1 12509623 DICCXUYQKHWMHU-UHFFFAOYSA-N 474.649 4.841 0 50 JJAA in-vitro COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(N[C@H](C)Cc3ccc(OC)cc3)cc12 14532804 SKPGTSOTGRRVDT-GOSISDBHSA-N 496.608 4.506 0 50 JJAA COc1ccc(C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)c(OC)c1 14994123 BUGIHKNGKFFKPD-HSZRJFAPSA-N 489.568 4.882 0 50 JJAA O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)Nc1ccc2c(c1)CCC2 20776164 ZONFHCPKJJEKHH-RPLLCQBOSA-N 482.068 4.770 0 50 JJAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](C)CC 39945334 VPCXYOVEVYFMNA-TYJFDUFHSA-N 468.594 4.602 0 50 JJAA C[C@H](NC(=O)c1ccc(N2CCC(NCc3cn4ccccc4n3)CC2)cc1)c1ccccc1 299788713 ZRCRYKVMSTUPLA-NRFANRHFSA-N 453.590 4.584 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1CCCC2 729998 MKHYUSHLQHIZAH-UHFFFAOYSA-N 498.395 4.844 0 50 JJAA COc1ccc(NS(=O)(=O)c2cc(C)cc(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 808532 JGBPVAPNQZUONV-UHFFFAOYSA-N 465.980 4.599 0 50 JJAA COc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 1119913 KNHDUQCCUUDCQQ-UHFFFAOYSA-N 457.379 4.819 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)cc1 1174210 OYBLVCFNMPHLIP-UHFFFAOYSA-N 466.456 4.987 0 50 JJAA COc1ccccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1176163 SZIGCRSFZGQCDE-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CN(Cc1ccn(C)n1)C(=O)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 2793912 RTYJFYSZXZPIDA-UHFFFAOYSA-N 464.451 4.574 0 50 JJAA CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(OC)c1 9289708 DKYQGDRCUQGIJW-UHFFFAOYSA-N 488.013 4.571 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1Cl 11996077 DMEYYEVQMITXRK-FXAWDEMLSA-N 470.997 4.997 0 50 JJAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)C(C)C)c(N3CCC[C@H](CO)C3)nc2c1 12036426 CNSKYVFMLCWEON-QFIPXVFZSA-N 493.623 4.819 0 50 JJAA Cc1cc(Cl)ccc1OCCCc1nnc(SCC(=O)NCCC2=CCCCC2)n1C 13322908 DGXMJLCDMAHQAL-UHFFFAOYSA-N 463.047 4.887 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1ccc(-n2cccn2)cc1)CC3 20118676 OEVWNVYWBRYXCT-QFIPXVFZSA-N 493.636 4.631 0 50 JJAA Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 22241937 NLMXMTOVJSCCKZ-UHFFFAOYSA-N 461.522 4.604 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)cc1 35337462 SKGKEBUDJVJJDK-UHFFFAOYSA-N 489.347 4.509 0 50 JJAA COC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@@]2(C)C(=O)c1ccc(Br)cc1 100211409 PXHYMNLBLXZYJA-YGOYIFOWSA-N 465.299 4.667 0 50 JJAA COc1ccc2cc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cnc2c1 263586280 SCSSJOLMKWFSSR-QHCPKHFHSA-N 474.561 4.810 0 50 JJAA biogenic O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)Nc1cccc(CN2C(=O)c3ccccc3C2=O)c1 2325853574 VDNHTCRBMMQZOF-XMMPIXPASA-N 489.531 4.641 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 707572 GFZMROJQEFRBJJ-QQNJPBSNSA-N 461.439 4.845 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1CC[C@@H](C)C2 943083 FTKSLOMWKPIUPB-GFCCVEGCSA-N 452.370 4.830 0 50 JJAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)c(C(=O)OCC)c1C 943626 WFQSSDUXEZVCJH-CSKARUKUSA-N 496.379 4.833 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)S(C)(=O)=O 1093079 AWJAJVBUMOMIIL-UHFFFAOYSA-N 495.626 4.993 0 50 JJAA CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)c(OCc3ccccc3)cc2Cl)NC(=O)N1 1126953 HWYARZBXEATUGN-QFIPXVFZSA-N 458.942 4.899 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cc(Cl)ccc1Cl 1137673 LZKXMWOQLWPYJX-UHFFFAOYSA-N 479.385 4.977 0 50 JJAA Cc1ccc(C2=N/C(=C/c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)C(=O)O2)cc1 1146411 CMFWZAINZNPJGF-HZHRSRAPSA-N 456.523 4.840 0 50 JJAA COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)c1ccccc1 1153768 VPLXLNYNUGNNCE-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(Cl)ccc2OC)sc2c1CCCC2 1171079 OFLUDLRIWHZYRG-UHFFFAOYSA-N 452.985 4.592 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1F 1175668 CXMPOCXTYRSDBV-UHFFFAOYSA-N 495.345 4.557 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1C 2842009 QQMGKTQSOVCKGP-SFHVURJKSA-N 465.623 4.952 0 50 JJAA O=C(NCc1cnc2ccccc2c1)c1ccc(CN2CCC[C@H](c3ccccc3)CC2)[nH]c1=O 12182323 WZPWABAXAULNMF-QHCPKHFHSA-N 466.585 4.623 0 50 JJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)c2cccc(N4CCCC4=O)c2)C3)c1 12190157 YOQRQWWYVARGRI-UHFFFAOYSA-N 472.541 4.532 0 50 JJAA CC(C)(C)OC(=O)N1CCC(CC(=O)O)(NC(=O)OCC2c3ccccc3-c3ccccc32)CC1 14632598 CIAKCFDQHNKBSY-UHFFFAOYSA-N 480.561 4.770 0 50 JJAA Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 14743020 MUAXXQOPYUCLCO-UHFFFAOYSA-N 487.991 4.749 0 50 JJAA CN(C(=O)c1cnn2c1N[C@@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F)C1CCCCC1 15745951 CLPQFMLNQNIEGC-APWZRJJASA-N 450.461 4.677 0 50 JJAA Cc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)n2-c2ccccc2)cc1 15987899 DLLYPEMDGITODH-UHFFFAOYSA-N 457.555 4.568 0 50 JJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2cccc(O)c2)CC1 20168653 WMJILTCMMUSZAB-UHFFFAOYSA-N 481.643 4.740 0 50 JJAA COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221550019 TUYYPGHVGKIJBK-CQAGSAPUSA-N 495.362 4.512 0 50 JJAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c1 245240594 QKZMJQOZAPPNGO-YPAWHYETSA-N 479.330 4.509 0 50 JJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCn2ccc3ccccc32)cc1 824692148 WKEKVTIFFUGEPA-UHFFFAOYSA-N 456.498 4.684 0 50 JJAA CC(C)(C)c1ccc(N2CCC(NC(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)CC2)cc1 919776448 OKJBWXRMKLUSKQ-UHFFFAOYSA-N 498.631 4.632 0 50 JJAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc2c1OCC2 1213597640 FXVBNUYUQPRVBM-OAQYLSRUSA-N 458.377 4.794 0 50 JJAA CSc1ccc(Oc2ccc(S(=O)(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2)cc1 1474791854 OEWRARUSGQSVKD-DEOSSOPVSA-N 454.617 4.878 0 50 JJAA COc1ccc(OC)c(CN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c2cnn(C)c2)c1 1875257748 MYAACHXDJZXPAZ-UHFFFAOYSA-N 491.569 4.784 0 50 JJAA CC(C)CN(CC(=O)N1CC(=O)Nc2ccccc21)Cc1cc(Cl)ccc1Br 1875342618 ZWOQZHAPZZEHAM-UHFFFAOYSA-N 464.791 4.546 0 50 JJAA C[C@H](c1ccccc1)N1CC[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)C1 2325849913 FIQOSQTZTGXYSM-VGSWGCGISA-N 463.969 4.944 0 50 JJAA Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc1 629647 FVVSHKDRDOSHOU-UHFFFAOYSA-N 497.956 4.696 0 50 JJAA Cc1nccn1C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 941038 OOIBKBZFKWZNSV-HNNXBMFYSA-N 463.173 4.886 0 50 JJAA COc1cc(CNC2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)cc(OC)c1 12247821 NLITVGPEEIZQAI-NRFANRHFSA-N 473.617 4.953 0 50 JJAA CC(C)c1nc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cs1 12434650 NZXAGABNYADSEV-UHFFFAOYSA-N 450.608 4.635 0 50 JJAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239203464 SKNUNIQCENIODL-MBJQSHBESA-N 470.569 4.768 0 50 JJAA O=C1C[C@@](O)(C(=O)N2CCC[C@H](Cc3csc4ccccc34)C2)c2cc(Cl)ccc2N1 1875347066 QAMVNXISQORSQW-MYYSRTQBSA-N 454.979 4.566 0 50 JJAA CC(C)[C@H](C(=O)Nc1ccc(-c2cn[nH]c2)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 2325829652 OUWLKGCMGONRKH-LJQANCHMSA-N 496.814 4.930 0 50 JJAA CC(C)[C@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 703375 AGMMIVZIOQPGPP-GOSISDBHSA-N 484.375 4.832 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 730287 QOYLFMBBXFOASD-MRXNPFEDSA-N 479.216 4.955 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cc(C)cc(C)c1 1072062 BCZNBPAUYZMKQW-UHFFFAOYSA-N 458.624 4.655 0 50 JJAA O=C(N[C@@H](c1ccccc1)C1CCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1156449 CXJNWNDVEIEQMW-UIOOFZCWSA-N 452.554 4.942 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1Br 1165497 XXSNIYZNNLHTPT-UHFFFAOYSA-N 464.385 4.569 0 50 JJAA COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1Cl 2323442 WKICNHYJOLIFSW-UHFFFAOYSA-N 470.938 4.845 0 50 JJAA COc1cc2c(cc1OC)CN(C(=O)c1sc3nc4c(c(C(F)(F)F)c3c1N)CCC4)CC2 6396466 OICVWOHZJNQFKR-UHFFFAOYSA-N 477.508 4.602 0 50 JJAA Cc1nc2sccn2c1CN1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 11970955 AHHPZFSLYDUQKZ-UHFFFAOYSA-N 491.636 4.560 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2cnn(C)c2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 12048995 MIVZFKKFWQOBFJ-OAQYLSRUSA-N 497.045 4.914 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccccc1S[C@@H](c1cccs1)C2 12127748 WGQNSXLPBCOIQZ-HSZRJFAPSA-N 459.596 4.922 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N[C@H](C)c3ccc(F)cc3)c21 12149116 YSRFDKKYRDULLX-QGZVFWFLSA-N 466.557 4.832 0 50 JJAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2)c1ccsc1 14990100 FQSBBGYSCGDFJT-GOSISDBHSA-N 489.622 4.789 0 50 JJAA CC(C)(F)C[C@@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O 142943874 WPRRUCZQBUTYOE-MSOLQXFVSA-N 461.477 4.542 0 50 JJAA CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)[C@@](O)(C(F)(F)F)C1 169620064 DZPFFNRILRVXFC-QOKNQOGYSA-N 489.420 4.633 0 50 JJAA CN1CCO[C@H]([C@@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)c2ccc(Cl)cc2)C1 1875325610 QPMKHFNHFGKHNT-GOTSBHOMSA-N 477.952 4.737 0 50 JJAA CC[C@@H](Cc1ccc(Cl)cc1)Nc1ncncc1C(=O)NCc1noc2cc(F)ccc12 1875361291 WMUGEXHZODOJBX-KRWDZBQOSA-N 453.905 4.774 0 50 JJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)N2CCc3ccnc(O)c3C2)c1 2325771036 XPYFEAJVUCKRCW-UHFFFAOYSA-N 456.424 4.649 0 50 JJAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 666027 SXERQLGALZSCCX-UHFFFAOYSA-N 486.977 4.934 0 50 JJAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc2ccccc2c1 852374 QZEYVIPWHVULHD-LJQANCHMSA-N 469.360 4.606 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)c1 1173225 UTKBZGWMCSROIW-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SCC2 2719825 RHUJMHOIQBDFQR-UHFFFAOYSA-N 496.639 4.538 0 50 JJAA in-vitro CCn1ccc([C@H](C)NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)n1 2808683 RMUVFDMBFXKAEY-JTQLQIEISA-N 468.892 4.837 0 50 JJAA Cc1cccc2c(NCc3ccccc3F)nc(CNC(=O)c3cccc(Cn4cccn4)c3)nc12 11787604 CNNDNLDIHSFULN-UHFFFAOYSA-N 480.547 4.864 0 50 JJAA CN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14883512 NCJOUGXJPWXPHE-RNWIMVQKSA-N 470.544 4.525 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C2CC2)n1Cc1cccs1 14989678 DDLUNTDFZXNDKT-UHFFFAOYSA-N 491.701 4.871 0 50 JJAA CCOc1cc(-c2noc(CCC(=O)Nc3ccccc3F)n2)cc(Br)c1OC 16474986 YMSKRXHAQXAOKJ-UHFFFAOYSA-N 464.291 4.617 0 50 JJAA CCOc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 16691629 RGSLXLQMQDEOPQ-UHFFFAOYSA-N 490.691 4.771 0 50 JJAA Cc1sc2nc(SCc3ccc(F)cc3Cl)n(CCCN3CCOCC3)c(=O)c2c1C 20343378 CEURMBWYXALHQJ-UHFFFAOYSA-N 482.046 4.882 0 50 JJAA CCC[C@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 55042412 WIXDFPMQTATJTN-NFUVXALQSA-N 487.088 4.553 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 100628246 IPPSRKGTQIMDNV-BDTNDASRSA-N 479.330 4.509 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239073274 GVXUVJNBOMTEFY-LZELGGJRSA-N 482.363 4.563 0 50 JJAA Cc1c(C)c2ccc(OCC(=O)N[C@@H](c3ccccc3)c3nc4ccccc4[nH]3)c(C)c2oc1=O 253410901 NXRJSSPQOIBEIZ-VWLOTQADSA-N 467.525 4.879 0 50 JJAA biogenic COc1ccc(NC(=O)[C@]2(N(C=O)Cc3ccco3)CC[C@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 254753041 FUXGQPVWGADNKR-BOSRLCDASA-N 488.584 4.848 0 50 JJAA C[C@H](CCC(=O)NC[C@H]1CCCO1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162666 WPOPXDVTRVDMCA-MOPOSKKVSA-N 475.714 4.689 0 50 JJAA O=C1NC(=O)C2(CCN(C(=O)c3cc(-c4ccc(C5CCCCC5)cc4)nc4ccccc34)CC2)N1 823619922 QBVAAXZTDPXUFJ-UHFFFAOYSA-N 482.584 4.764 0 50 JJAA COc1cc(-c2[nH]c(-c3ccc4c(c3)CC[C@H](C)N4C)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526370 CVAKSRBFRFPHRI-AWEZNQCLSA-N 473.529 4.863 0 50 JJAA CC[C@@H](CCNC(=O)Cn1c(Cc2cccc3ccccc23)nc2ccccc21)N1CCCC1=O 1875252955 UKWTVAMRKDSCCP-QHCPKHFHSA-N 468.601 4.688 0 50 JJAA O=C(OC[C@@]12CCCN(CC1)C2)c1cc(-c2ccncc2)nc2ccc(Br)cc12 2325840097 OWEZMUGIUUWUER-QHCPKHFHSA-N 452.352 4.702 0 50 JJAA CCc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 979502 SQYXSVOAKYDADF-UHFFFAOYSA-N 479.440 4.974 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C 1143310 VPZWWDFTDBKSPA-UHFFFAOYSA-N 460.987 4.910 0 50 JJAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1156712 ZVNDRWRYEOITJB-UHFFFAOYSA-N 454.523 4.657 0 50 JJAA CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 1158626 PBXUSFLKPYFSEN-UHFFFAOYSA-N 477.409 4.846 0 50 JJAA CC[C@@H](Sc1nnc(NC(=O)CCc2ccccc2)s1)C(=O)Nc1ccc(C(C)=O)cc1 2177774 FJKCVFLZSJBAGG-LJQANCHMSA-N 468.604 4.821 0 50 JJAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCN1CCOCC1 2351282 RMDVTJJNEFFKLW-UHFFFAOYSA-N 479.584 4.625 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)c1ccc2c(c1)OCO2 2447990 DKRNYCIXQMKGBE-UHFFFAOYSA-N 495.358 4.796 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(Br)c2)nc2sc(C)c(C)c2c1=O 2522897 SPWUHDVRQXPIPW-UHFFFAOYSA-N 452.399 4.588 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCCCC2)cc1 2818383 AVDDDCVWALFLDU-FGZHOGPDSA-N 461.562 4.843 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 2914954 XFXITXTXDJLJGI-NRFANRHFSA-N 454.552 4.960 0 50 JJAA COc1ccccc1C(=O)NC(=S)Nc1ccc2nn(-c3ccc(C)c(Cl)c3)nc2c1 2978539 WIJPLRNIPWAMLC-UHFFFAOYSA-N 451.939 4.518 0 50 JJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCC(C(N)=O)CC2)C1 4177216 OQVUASAVQYTPKJ-OAHLLOKOSA-N 473.664 4.550 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@H]1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4284379 IHZFLORRBDPBPS-GAJHUEQPSA-N 480.561 4.768 0 50 JJAA CCCOc1ccc([C@H]2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccco2)cc1OC 8801969 NFDVTLIEILLCHW-VWLOTQADSA-N 454.567 4.712 0 50 JJAA O=C1[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 9860968 LEPDSAHNOZDVCS-CCQQUTMYSA-N 464.304 4.629 0 50 JJAA Cn1c(SCc2ccccc2F)nnc1[C@@H](Cc1ccccc1)NC(=O)Cc1ccsc1 11978721 WTIOKTYJSJBJAX-OAQYLSRUSA-N 466.607 4.951 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)N3CCC[C@@H]3c3nccs3)cc(NC(=O)C3CCC3)c21 12126041 QADKPMDQLHQQKN-OAQYLSRUSA-N 486.601 4.808 0 50 JJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2F)C1 12183250 PHAUEHRDGMDSRM-SFHVURJKSA-N 495.982 4.773 0 50 JJAA COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)[C@@H]2CCCO2)cc1 12243273 MQKCQEBDRQHODR-VWLOTQADSA-N 479.646 4.702 0 50 JJAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)S(=O)(=O)c2cccc(Cl)c2)c1 12248058 GTRZIHUHXFVIMN-SFHVURJKSA-N 460.983 4.540 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14733160 HKLDWQOJWHBZCV-NPHAQRTDSA-N 490.604 4.809 0 50 JJAA CCCCN(Cc1ccccc1)C(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)C)c1=O 14975947 DMQQQXJLROZYRS-UHFFFAOYSA-N 451.611 4.573 0 50 JJAA FC(F)(F)c1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc5c(c3)OCO5)OC4)n2)cc1 263617073 LXWSMBKBNDDZKN-IBGZPJMESA-N 456.380 4.619 0 50 JJAA COCCCNC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334161784 IGENMVDLKGZRKB-ZSLTYQATSA-N 463.703 4.546 0 50 JJAA O=C(O)CC[C@@H]1CN(Cc2ccc3ccccc3c2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 1076029727 DEWZCROFYPBZRL-VPUSJEBWSA-N 475.608 4.856 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](c3ccccc3)c3nc4ccccc4[nH]3)CCSCC2)o1 1776111261 KDTDTEATOUUIIB-HSZRJFAPSA-N 489.597 4.591 0 50 JJAA COc1ccc(C(=O)N2CCC3(CC2)CC(NC(=O)c2ccc(F)c4occc24)C3)cc1F 1875327107 ZTTWAMIGIFOHOW-UHFFFAOYSA-N 454.473 4.534 0 50 JJAA O=C(CCC(=O)NC(c1ccccc1)c1ccccc1)Nc1cnn(-c2ccncc2)c1C(F)(F)F 2325877389 QDUMIVIKQOAZHC-UHFFFAOYSA-N 493.489 4.911 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)cc1 1062382 VRJGLGKTOWCOML-UHFFFAOYSA-N 489.391 4.844 0 50 JJAA CCOc1cc(C(=O)Nc2ccccc2I)cc(OCC)c1OCC 1188702 WTEOFBFQERCUFG-UHFFFAOYSA-N 455.292 4.740 0 50 JJAA Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 1751757 VSJKEXXDZDKRIB-HNNXBMFYSA-N 495.528 4.748 0 50 JJAA biogenic COc1ccc(C(=O)CCC(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1 12051962 JXKPJTFSAOROQZ-HSZRJFAPSA-N 457.526 4.648 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3cccc(F)c3F)CC2)n(C)n1 12211439 OUIYWHCOEQDXBP-XMMPIXPASA-N 466.576 4.602 0 50 JJAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccc(F)c(F)c1)CC2 14534684 CQPYDXMRWJBOOY-UHFFFAOYSA-N 493.554 4.563 0 50 JJAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc4cccnc24)CCO3)C1 14991562 PWAASNKCAHDZNL-SANMLTNESA-N 486.660 4.710 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 19839943 TWMHRMPGZGGZGQ-LJAQVGFWSA-N 496.659 4.510 0 50 JJAA CN(CC[C@@H]1CCCCO1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 67726433 NVPWLQKNSKYGLK-VWLOTQADSA-N 450.623 4.804 0 50 JJAA CC[C@@H]1NC(=O)N(c2cccc(NC(=O)Cc3cccc(OCc4ccccc4C)c3)c2)C1=O 1460063616 UJUOVSYFSHHWBQ-DEOSSOPVSA-N 457.530 4.590 0 50 JJAA O=C(Nc1cc(-c2ccccc2)no1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1 1857798368 AZNXSXOEXIAHSL-UHFFFAOYSA-N 473.304 4.782 0 50 JJAA Cn1ncc(C(=O)NC[C@H]2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c1Cc1ccccc1 2325825472 QWNANIMAQBYQPO-OAQYLSRUSA-N 466.626 4.558 0 50 JJAA CCOc1ccc(CCCC(=O)N2CCCCN[C@@H](c3ccccc3)CC(=O)NCCC2)cc1C 2356161392 UDVKZOBYXHKRAJ-AREMUKBSSA-N 479.665 4.566 0 50 JJAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 843112 LZBHIYXNTADHOT-UHFFFAOYSA-N 485.005 4.516 0 50 JJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865755 ASFOZSPBCHEYHB-SCZZXKLOSA-N 451.312 4.896 0 50 JJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccccc2Cl)cc1 982735 BHZOSSNUCRQUNJ-UHFFFAOYSA-N 463.386 4.890 0 50 JJAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(OC)c2OCc2ccccc2)cc1 1126874 HRUDULAYUQDERE-XMMPIXPASA-N 473.529 4.549 0 50 JJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(C)cc3)cc2)c1 1166860 SVJSNVAKHGTNQS-UHFFFAOYSA-N 472.588 4.544 0 50 JJAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 2882267 UPFNSHUHZIDBQJ-UHFFFAOYSA-N 483.036 4.972 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)c2c(c1)ncn2CCc1ccccc1 11784858 WLIZHQZVTPAIBO-AREMUKBSSA-N 497.599 4.626 0 50 JJAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12131074 UIFCZIOZDCQNCB-QHCPKHFHSA-N 482.527 4.882 0 50 JJAA O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 12615285 YETGESCXGPLKLI-DBXWQHBBSA-N 482.817 4.843 0 50 JJAA CC(=O)Nc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(F)cc3nc2N(C)C)cc1 14980895 YLUSBPUKKMHFQR-UHFFFAOYSA-N 460.509 4.834 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cc(Cl)cc(Cl)c2)cc1 16309559 BGTYFWGMPZKTAJ-UHFFFAOYSA-N 455.407 4.756 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Br)o1 19912410 LDJWFNVJHCZNAV-GFCCVEGCSA-N 489.581 4.594 0 50 JJAA CCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 136195826 NGTDSVJFIOHGJY-XAMWDVODSA-N 471.575 4.984 0 50 JJAA Oc1ccccc1-c1nc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)no1 1875264369 AVQSJDMSDNCKOO-OAQYLSRUSA-N 485.525 4.828 0 50 JJAA Cc1cccc(-n2cnc3cc(C(=O)NCc4cccc(NC(=O)NCc5ccncc5)c4)ccc32)c1 1875279449 IHGCUMPCARQLJJ-UHFFFAOYSA-N 490.567 4.981 0 50 JJAA O=C(N[C@H](Cn1ccnc1)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861350 NIMFQUFLCMXQPV-MUUNZHRXSA-N 499.578 4.909 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1Br 684374 AUNLPQSNOYEJTJ-IBGZPJMESA-N 457.353 4.857 0 50 JJAA COc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Br)ccc3n2)cc1 1003170 RJHUXKOSJUATFD-HUUCEWRRSA-N 455.352 4.922 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(Cl)c2C)cc1 1126254 FSXKCLQEAGJSSP-UHFFFAOYSA-N 486.977 4.562 0 50 JJAA CC[C@H](Sc1nnc(-c2ccc(NC(C)=O)cc2)n1C)C(=O)Nc1ccc(Br)cc1 1136938 MAMSXPKVHVZLBH-SFHVURJKSA-N 488.411 4.712 0 50 JJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2OC)c1C 1168219 SLJJKDFHUPUUGR-UHFFFAOYSA-N 482.558 4.684 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(F)cc2)cc1 1174434 UHUOLXAPLBMMNK-UHFFFAOYSA-N 466.456 4.987 0 50 JJAA Cn1c(=O)c2c3c(sc2n2c(SCc4ccc5c(c4)OCO5)nnc12)C[C@H](C(C)(C)C)CC3 1177228 SETPBFAQJUDEJL-CQSZACIVSA-N 482.631 4.815 0 50 JJAA Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O 2192283 VHNRRDVYMHNERC-UHFFFAOYSA-N 496.405 4.754 0 50 JJAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 2857076 BHVHLZWQGMXDEF-UHFFFAOYSA-N 481.318 4.561 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(Br)cc2)cc1 2967062 ZFEOJCUSQHNPEA-GOSISDBHSA-N 487.419 4.830 0 50 JJAA COc1cccc(Cc2nc3ccccc3nc2SCC(=O)N2CCN(c3ccccc3)CC2)c1 8617258 HMVIHVWTSAFQPY-UHFFFAOYSA-N 484.625 4.670 0 50 JJAA Cc1ccc(OCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 9465010 WXYWQFHRHDCBQE-XYGWBWBKSA-N 451.551 4.799 0 50 JJAA CN(C[C@H](O)COc1cccc(CNCc2ccccc2C(F)(F)F)c1)C1CCCCC1 14960871 OFESCQHQZIOSBH-QFIPXVFZSA-N 450.545 4.999 0 50 JJAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 14974311 UKIVWJZTNKFXRX-UHFFFAOYSA-N 499.533 4.654 0 50 JJAA Cn1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c2ccccc21 14986183 CADPGDQDMCWSQC-UHFFFAOYSA-N 489.641 4.597 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3ccc4nsnc4c3)CC2)N(C)C(=O)c2ccco2)c1 14994304 HRZNOQJMOXUASE-VWLOTQADSA-N 490.629 4.888 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1 16425734 YJXYMUXDXCQJRU-JOCHJYFZSA-N 494.613 4.622 0 50 JJAA COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 19772672 UTHSXJAVECFZRC-FXWJCSGXSA-N 476.661 4.725 0 50 JJAA Cc1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2cccnc2)c1C 20417820 GWSHCPUQRNNEAZ-UHFFFAOYSA-N 464.616 4.866 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)Cc1ccccc1F 64157647 BOWPAAFGONVSTM-CQSZACIVSA-N 482.537 4.584 0 50 JJAA CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](OC(=O)CC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498235 YLSBYTIIDBNZDJ-RCPMBPGNSA-N 459.627 4.707 0 50 JJAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3cccc(C)c3)CC2=O)cc1 334161355 AIVNADBSZWRFNT-GMAHTHKFSA-N 485.584 4.704 0 50 JJAA Cc1noc2nc(C(C)C)cc(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)c12 1775968572 SJPYQIKTEARXIF-OAQYLSRUSA-N 468.557 4.824 0 50 JJAA CN(C)CCOc1ccc(CCC(=O)N2C[C@@H](CCNC(=O)OC(C)(C)C)Cc3ccccc32)cc1 1875325843 VIIFOTIAXUFOIQ-QHCPKHFHSA-N 495.664 4.680 0 50 JJAA Cc1ccccc1[C@@H](C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1)c1ccccc1 1875342198 CLUGPQKSVOAHQB-MHZLTWQESA-N 490.669 4.894 0 50 JJAA Cc1cc(-c2nc(-c3ccc(OC(C)C)cn3)n(CC(C)(C)CO)n2)ccc1Br 1875349064 LNGNPXDWUZLSOR-UHFFFAOYSA-N 459.388 4.884 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H]1CCCN(Cc2ccccc2)C1 2325850273 SGGLPYCPXAAPKU-JOCHJYFZSA-N 463.969 4.773 0 50 JJAA CCN1CCO[C@H](CNC(=O)c2cc(/C=C/c3cccc(C)c3)nc3ccc(Br)cc23)C1 2325855649 KAMVKTQORNOVMZ-FGBWHXJSSA-N 494.433 4.927 0 50 JJAA Cn1cc(CN[C@@H](CCSc2ccccc2)C(=O)O)c(-c2ccccc2Br)n1 2325877717 YOHJHWTVRYSGLV-IBGZPJMESA-N 460.397 4.575 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cc(OC(C)=O)ccc1Cl)N(C(C)=O)c1ccccc1-2 683728 YALZTANLYRODQL-NRFANRHFSA-N 470.938 4.673 0 50 JJAA O=C(c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21 862919 QJBBSJIPAJYYSZ-UHFFFAOYSA-N 466.419 4.737 0 50 JJAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(SC)cc2)c(OC)cc1Cl 1056896 XKXORLICUDAMGQ-FQEVSTJZSA-N 471.970 4.598 0 50 JJAA O=C(c1ccc(Cl)cc1)N1CCN(c2ccccc2NC(=O)C(Cl)(Cl)Cl)CC1 1132649 WFVIQIPSOPZLII-UHFFFAOYSA-N 461.176 4.611 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 1173974 VCYBJULWFBGHAB-UHFFFAOYSA-N 462.615 4.748 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 1204497 FZXMMSMHPOFMOU-UHFFFAOYSA-N 480.586 4.699 0 50 JJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C)o2)cc1 2827462 KXDQYVFGKGIVTQ-UHFFFAOYSA-N 465.316 4.689 0 50 JJAA O=C(NC[C@@H]1OCCc2ccccc21)c1ccc(NC(=O)c2cccc(Br)c2)cc1 2841426 KDPPNQHXZAHBAB-QFIPXVFZSA-N 465.347 4.745 0 50 JJAA aggregator CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 9426265 FMEKXYLDXSRLJO-CFDLBASYSA-N 457.913 4.783 0 50 JJAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3ccc(OC)cc3)n2C)cc1 12190373 LBRHQTVDZCUMOJ-XMMPIXPASA-N 488.613 4.838 0 50 JJAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccc(C)c3)CC2)[C@H]1OCc1cccnc1 12213607 SJINPWUWSYUFHF-IZLXSDGUSA-N 483.612 4.730 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3ccccc3)cc12 14542891 WFOAPFPGZBACAU-UHFFFAOYSA-N 486.572 4.653 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2C2CC2)nc1-c1cccs1 14989592 FOPIKYIOQXRADI-QFIPXVFZSA-N 498.656 4.971 0 50 JJAA O=C(O)COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 15016596 KNZKJSXJOBAEJM-QHCPKHFHSA-N 490.516 4.937 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)[C@H](C)c3nc(C)cs3)c21 15070273 YGBBKAPSAUDJJF-QGZVFWFLSA-N 483.638 4.800 0 50 JJAA CCCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)OCCC)cc3)n2)cc1 16246745 OXOPHIFIBWSUQW-UHFFFAOYSA-N 489.528 4.720 0 50 JJAA Cc1c(CN2CCC(n3c([C@H]4CCCO4)nc4ccccc43)CC2)c(=O)n(-c2ccccc2)n1C 19740887 DOMOLZVJZRRSQH-AREMUKBSSA-N 471.605 4.523 0 50 JJAA O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1N1CCOCC1 43898764 IOFUFYLETVNNRF-DVBFFLHXSA-N 477.601 4.730 0 50 JJAA in-vitro CCOc1ccc([C@@H]2CC(=O)N2C2(C(=O)Nc3ccc(OC)cc3)CCCCC2)cc1OC 720396 RKJALLXZQHLVAY-NRFANRHFSA-N 452.551 4.718 0 50 JJAA Cc1ccc(CNC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1160747 CGWMYSMDXFKNHT-UHFFFAOYSA-N 495.403 4.948 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 1168153 NDIBBSHHESYGNJ-UHFFFAOYSA-N 480.586 4.699 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 1178538 VROMFSVEVFECCV-UHFFFAOYSA-N 463.386 4.501 0 50 JJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(CC)c4C)cc3n2)s1 2772105 ZDKVIEGCHMDWQS-UHFFFAOYSA-N 476.528 4.836 0 50 JJAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCC(C)C)cc1 2853307 IXVMUIJHEKRCGE-UHFFFAOYSA-N 466.603 4.867 0 50 JJAA COc1ccc(-c2csc(NC(=O)CSc3nc(C)c(Cc4ccc(O)cc4)[nH]3)n2)cc1 12372051 NTUQFLYWOZLWKA-UHFFFAOYSA-N 466.588 4.877 0 50 JJAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 12465939 JCYQSZXQSXACGG-HKUYNNGSSA-N 479.890 4.752 0 50 JJAA Cc1ccc([C@H](C)CCN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)o1 15065775 YXUBFYDHFSJCCL-QGZVFWFLSA-N 450.539 4.596 0 50 JJAA COC(=O)c1cc(-c2cccc(OC(F)F)c2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605302 PPVDZPCZDYESKB-UHFFFAOYSA-N 469.469 4.807 0 50 JJAA CCOC(=O)c1c(CNCCN(CC)CC)n(-c2ccccc2)c2cc(Br)c(O)cc12 208014413 DPYLWGPHBPOKQL-UHFFFAOYSA-N 488.426 4.707 0 50 JJAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4C(=O)O)Oc4ccccc4[C@H]3C2)c(OC)c1 239439188 ZOAAQRWBSAYBJU-IBVKSMDESA-N 490.512 4.662 0 50 JJAA Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2CN1CCN(c2cccc(C(F)(F)F)c2)CC1 334160870 NXDBKOACEYYXQT-UHFFFAOYSA-N 469.507 4.541 0 50 JJAA CCc1ccccc1O[C@@H](C(=O)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1)c1ccccc1 1447214511 ZAKUKBCTTUNOMP-AZGAKELHSA-N 458.558 4.605 0 50 JJAA CN1CCC(N2CCC(CCN(C)c3ncc(Cl)c(Nc4ccc(F)cc4)n3)CC2)CC1 2325880125 VJMKVJNDLDKJJE-UHFFFAOYSA-N 461.029 4.645 0 50 JJAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccccc3Cl)ncn2c1C(=O)c1ccc(F)cc1 637455 LSKKHFBTXBSXDO-UHFFFAOYSA-N 466.852 4.598 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC1CCCCC1 1146918 TXGYBUISUHOUNG-UHFFFAOYSA-N 455.407 4.633 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1172409 CHGZTRTZSHBTSN-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA CCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 2087138 WFMBUNNOPNLDRL-HSZRJFAPSA-N 482.562 4.511 0 50 JJAA CCCOc1c(Br)cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 2114208 ZVLPVLDXTPOFSZ-FQEVSTJZSA-N 489.366 4.575 0 50 JJAA O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2 2356936 UHMDGWOQVRQQBZ-CBKSTNSXSA-N 462.377 4.932 0 50 JJAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1 2841772 GDUAZULQAKDEBL-UHFFFAOYSA-N 470.776 4.586 0 50 JJAA CCCCCOc1ccc(-c2c(=O)n(OCc3ccccc3OC)c3ccccc3[n+]2[O-])cc1 2864182 YKMZPCFMODWKSY-UHFFFAOYSA-N 460.530 4.508 0 50 JJAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 2867067 SHIALOALVAXIOD-ZDUSSCGKSA-N 491.386 4.666 0 50 JJAA CCc1ccc(NC(=O)CCc2c(C)nc3nc(-c4cc(OC)cc(OC)c4)nn3c2C)cc1 8598458 QEOBSZCLMRKSCN-UHFFFAOYSA-N 459.550 4.559 0 50 JJAA O=C(c1cnn2cccnc12)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 11909307 JHDFKMVFQYAQLI-NRFANRHFSA-N 453.546 4.702 0 50 JJAA Cc1nc(N2CCC[C@@H](NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)nc2cc(S(C)(=O)=O)ccc12 14995374 RNZNYEFCOOVGIZ-IMSXRSKXSA-N 482.694 4.673 0 50 JJAA O=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nnc2ccc(-c3ccc(Cl)cc3)nc21 43201419 GQZISVAEKVEVFV-UHFFFAOYSA-N 486.885 4.956 0 50 JJAA COc1cc([C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471182 NLPAANRGXUCLTE-INIZCTEOSA-N 491.418 4.571 0 50 JJAA Cc1ccc2nc([C@H]3CCCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc5ccccc5c4O)C3)[nH]c2c1 436793278 KBECBGJEVQYNHX-CPJSRVTESA-N 482.584 4.741 0 50 JJAA Cc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1Br 1875302394 OFQCJAVGLMYJFV-UHFFFAOYSA-N 464.212 4.575 0 50 JJAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)N[C@H](C)[C@@H]4OCCc5sccc54)cc32)c1 1875341496 VICWIMQUNDKBHE-QUGAMOGWSA-N 491.613 4.713 0 50 JJAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1170689 ATOLWYVFNJFANV-MRXNPFEDSA-N 495.215 4.539 0 50 JJAA COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 1171123 XMHUJNFBDQVERW-UHFFFAOYSA-N 494.389 4.672 0 50 JJAA CCOc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 1178989 JNURUSPPXPGRAR-UHFFFAOYSA-N 452.576 4.921 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)cc1 1257855 LVSZGUPJCGHBQN-UHFFFAOYSA-N 496.386 4.888 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cccc(Br)c2)cc1 2958142 KOZAOCJGBWLYFT-SFHVURJKSA-N 487.419 4.830 0 50 JJAA O=C(Cc1ccc(F)cc1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@H]2CCCCO2)C1 11965186 VJAYXFXVRDVESD-RUZDIDTESA-N 476.548 4.799 0 50 JJAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@@H]3CCO[C@@H](C(C)C)C3)c(C)o2)c1 12098528 IIBKFPFVCXOCAA-WZONZLPQSA-N 465.550 4.871 0 50 JJAA CC(C)(C)SCCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 12381533 MHGOGZWEAISOCU-UHFFFAOYSA-N 478.724 4.568 0 50 JJAA O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14743926 NYAOADUVLHQGPF-WIOPSUGQSA-N 486.591 4.578 0 50 JJAA CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1 16193579 PLXIIHGVTDLQHP-UHFFFAOYSA-N 482.544 4.561 0 50 JJAA CCOC(=O)c1c(NC(=S)NNC(=S)NC2CCCCC2)sc(C)c1-c1ccccc1 16345899 AYRYOOLJIXFSBB-UHFFFAOYSA-N 476.693 4.898 0 50 JJAA Cn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1 20616710 LSTZMWGRKHBUPR-UHFFFAOYSA-N 456.346 4.962 0 50 JJAA Cc1ccc2occ(CN(C)[C@H](c3ccccc3)c3nnnn3-c3ccccc3C)c(=O)c2c1 22077967 JSOSFRQPKPNNPP-RUZDIDTESA-N 451.530 4.607 0 50 JJAA Cc1cccc(NC(=O)CC[C@@H]2CN(Cc3ccccc3Cl)CC[C@@H]2N2CCOCC2)c1 209075444 BUOZGHNMCHJNCF-RDGATRHJSA-N 456.030 4.590 0 50 JJAA COc1ccc([C@H](C)N(C)C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)cc1 299771852 ZCTFKNHGGZMWLW-XRHLQHRESA-N 483.008 4.898 0 50 JJAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2nc(O)[nH]c2c1)c1ccc2ccccc2c1 746819479 YCCQKXMJKJBSTF-SANMLTNESA-N 489.535 4.883 0 50 JJAA CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3cncc(-c4ccc(C)cc4)c3)cc2)CC1 1875311414 YICIQGCPLQZLHX-UHFFFAOYSA-N 471.557 4.725 0 50 JJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3ccc4ccccc4n3)C[C@@H]21 1940193687 IKNDRMPNSOULCF-UKILVPOCSA-N 495.579 4.772 0 50 JJAA Cc1ccc(S(=O)(=O)N(c2c(C)cc(C)nc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1066567 RRAIOLCYRKDTMU-UHFFFAOYSA-N 464.996 4.553 0 50 JJAA CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 1787965 GRTHLLMWCPCBKK-SFHVURJKSA-N 475.950 4.708 0 50 JJAA COc1ccc(OC)c([C@H](C)NC(=O)CSc2nccc(-c3ccc(OC(F)F)cc3)n2)c1 2792335 CECLMNOHSBXWOW-AWEZNQCLSA-N 475.517 4.732 0 50 JJAA Cc1nn(C)cc1CNC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2796832 MAOHJFFTMCJADP-UHFFFAOYSA-N 464.719 4.891 0 50 JJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 2863987 XGHKFDVSFVTNDZ-UHFFFAOYSA-N 465.556 4.813 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)NCc3ccccc3Cl)CCC(=O)N2)c2ccccc12 11841331 CPSDAEHVNLNNCW-AREMUKBSSA-N 450.966 4.790 0 50 JJAA COc1cc(CN(Cc2ccccn2)C(=O)c2cc(C)nn2C)ccc1OCCc1cccs1 12037088 CLYVZEWZOJRHEW-UHFFFAOYSA-N 476.602 4.658 0 50 JJAA COc1ccc([C@@H](CC(=O)NCc2cccnc2)Sc2nc(-c3ccc(F)cc3)n[nH]2)cc1 12139659 OCOUJSKKDLODMJ-OAQYLSRUSA-N 463.538 4.554 0 50 JJAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@@H](C(F)F)C[C@@H](C(F)F)N3)c1C 13124473 KXMXEMVJFVKVOK-DOTOQJQBSA-N 464.467 4.561 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 13881135 MWNITWMZMNUZGG-UHFFFAOYSA-N 495.439 4.728 0 50 JJAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)c3cncs3)cc12 14878897 GZYWNUHMYKSQAG-UHFFFAOYSA-N 478.574 4.744 0 50 JJAA CN(C(=O)c1cccnc1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CC(C)(C)C)CC1 14879135 KIIMBJUIDOPFRP-HSZRJFAPSA-N 457.565 4.718 0 50 JJAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 16479226 RWSSIKBNQXDFJA-UHFFFAOYSA-N 462.493 4.578 0 50 JJAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1coc2ccc(Cl)cc2c1=O 16677750 FABCAXWFDNLRGB-DEOSSOPVSA-N 471.948 4.952 0 50 JJAA c1ccc(OCCn2ncc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1 22064372 XAWXZVLOZFSOCA-UHFFFAOYSA-N 490.611 4.817 0 50 JJAA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccccc1O 253413524 UZZUVXRVBYNFDV-RUZDIDTESA-N 455.514 4.706 0 50 JJAA biogenic CC(=O)c1ccc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 1775953557 LTLOXTMYRYFHML-XBUOWOKASA-N 455.942 4.613 0 50 JJAA Cc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)no2)ccc1OC(C)C 1857799712 VJUUKRFTRJIRFO-UHFFFAOYSA-N 483.590 4.864 0 50 JJAA Cc1c(C(=O)N[C@@H]2C[C@H]3CN(C(=O)c4cccc(Cl)c4Cl)C[C@H]32)c2ccccc2n1C 1875327227 PXVUOYYYBZMTSA-POZUXBRTSA-N 456.373 4.684 0 50 JJAA O=C(Cc1csc(-c2ccc(Br)s2)n1)N[C@@H](CC1CCCCC1)C(=O)O 2325877086 INXFNPUNXIOEEV-ZDUSSCGKSA-N 457.415 4.716 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1OC 881566 SHVBSMUNTAHYSZ-UHFFFAOYSA-N 463.515 4.653 0 50 JJAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2Cl)cc1 1080460 FQICLGMYAZMFRV-JWQCQUIFSA-N 467.949 4.939 0 50 JJAA COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c(OC)cc1Cl 1424306 RMLWVAXSCXLFQO-UHFFFAOYSA-N 492.903 4.567 0 50 JJAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccccc2Br)c1)c1ccccc1 2303895 XKFQRHBPLMUWTO-UHFFFAOYSA-N 454.349 4.828 0 50 JJAA CCCC[C@H](C(=O)Nc1ccc(C(=O)OC)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2345695 ZBKVDKTUEXETDA-GOSISDBHSA-N 463.317 4.574 0 50 JJAA COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 2759998 UWIHFLRTGALAAA-UHFFFAOYSA-N 481.357 4.820 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@H](c4ccccc4)C[C@H]5C(F)F)nc3c2c1C 2799412 OQNHYCHGZNNLPW-GJZGRUSLSA-N 495.515 4.661 0 50 JJAA COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(OC(=O)c3ccco3)cc2)cc1 2860781 RVIFXBXUOGCEBV-UHFFFAOYSA-N 488.521 4.663 0 50 JJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 3052003 WEJGLVRUAJJOFG-KRWDZBQOSA-N 460.814 4.725 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2csc3c2CCCC3)CC1 12034930 ZPUDRNOUMXZZTA-RUZDIDTESA-N 490.673 4.596 0 50 JJAA COc1ccccc1-c1nc2cc(C(=O)NCc3cc(F)ccc3C)cc(NC(C)=O)c2n1C 14999121 FDAOPWJAVMIDLL-UHFFFAOYSA-N 460.509 4.585 0 50 JJAA CCOc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 16424963 UPPHKYJMJHCEAP-UHFFFAOYSA-N 481.014 4.709 0 50 JJAA O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 20149028 YMUYGRBBEDYUOP-HXUWFJFHSA-N 459.308 4.981 0 50 JJAA in-vivo CCOC(=O)c1c(NC(=O)/C=C/c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)sc(C)c1C 100934589 GMRCCVVCAGZYEE-FHADTOEQSA-N 490.581 4.505 0 50 JJAA O=C(Nc1ccc(Br)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239433029 XCRBYVLRVICDIM-NQDKFLQJSA-N 497.776 4.912 0 50 JJAA CN1CCC[C@@H](NC(=O)COc2ccc([C@H]3CC[C@H](N(C)C(=O)c4ccc(Cl)cc4)CC3)cc2)C1 252512251 OMEGVDDLGUAPTE-NIJXNBFTSA-N 498.067 4.728 0 50 JJAA O=C(C[C@H](CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@@H]2C1 888104529 ALLWMXOVZNELSK-LOYIFYEOSA-N 467.009 4.623 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cc(C(C)C)nc2ccccc12 1875255716 MIMPAUDGIZDEAR-UHFFFAOYSA-N 465.619 4.982 0 50 JJAA CN(Cc1ccccc1NC(=O)N[C@H]1CCN(Cc2ccccc2)C1=O)C(=O)c1cc2ccccc2o1 1875280245 INHBJCXJAYKMGO-DEOSSOPVSA-N 496.567 4.628 0 50 JJAA O=c1nc2s/c(=C/c3cccc(Cl)c3)c(=O)n2c2nc(-c3ccccc3)c(-c3ccccc3)nc12 1875307720 SHZJLKKJUIECMT-HMMYKYKNSA-N 494.963 4.595 0 50 JJAA O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 1144701 JWQKJMHYYZKLDW-UHFFFAOYSA-N 455.274 4.959 0 50 JJAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1156230 ALIPHXFSSVFOKU-UHFFFAOYSA-N 485.005 4.958 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1173837 GINMCUBGSAOZTK-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA COc1ccc(/C=C/[C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 1184882 OSDQQKOTDGESGW-HQWZXOHUSA-N 457.353 4.875 0 50 JJAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(OCc2ccccc2)c1 1459645 KTGCNBKTIFJWHX-UHFFFAOYSA-N 499.563 4.987 0 50 JJAA COc1ccccc1NC(=O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 2751000 ACQJWOPKOGJTNX-UHFFFAOYSA-N 455.543 4.767 0 50 JJAA CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(=O)C[C@@]21C 11616196 FBRAWBYQGRLCEK-ANQPLKJXSA-N 478.988 4.701 0 50 JJAA Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1 11866735 COKXYCDQRRLOEA-UHFFFAOYSA-N 497.491 4.565 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 12099428 IJHLRQQPYVJLET-ZHRNDHIYSA-N 464.581 4.861 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@H]45)c3n2)cc1 12370987 NFAWVCDHKYVBKD-DYESRHJHSA-N 488.510 4.845 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccc(OCC(C)C)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 12382355 VEODDOMOXXCZJI-XYGWBWBKSA-N 488.540 4.838 0 50 JJAA O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1nnc(C2CCCCC2)s1 20479916 AGOGSNIJMUINCU-OAHLLOKOSA-N 490.680 4.816 0 50 JJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccc(F)c2)CN1Cc1cccc(Cl)c1 32507778 KHALZAPLBAKHSY-AHWVRZQESA-N 483.990 4.710 0 50 JJAA O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)OCC1c2ccccc2-c2ccccc21 39928021 WKLRECFIZDPMRO-UHFFFAOYSA-N 456.542 4.645 0 50 JJAA Cn1c(NC[C@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O 73336080 RQVKVJIRFKVPBF-RUZDIDTESA-N 461.569 4.644 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)N[C@@H](C)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C[C@@H](c1ccsc1)O2 244899825 ZRCRZKLEDJPMMU-KKPWBXSCSA-N 480.674 4.828 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@]4(C)[C@@H](CC[C@]4(Br)C(C)=O)[C@@H]3CC[C@@H]2C1 257356660 JOCGWJJBOLOYIK-WXOLCWJBSA-N 453.417 4.863 0 50 JJAA COC(=O)COc1cccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c1 888089920 PKHPFCKUMQVDOL-VWLOTQADSA-N 487.556 4.699 0 50 JJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Br)CC2)cc1 1875302287 IXRYFZWZGJQRKZ-UHFFFAOYSA-N 464.212 4.575 0 50 JJAA COC(=O)C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325862012 GBPOKWRHJUAQHO-AREMUKBSSA-N 491.551 4.576 0 50 JJAA COc1c(Br)c(Br)c(COC(C)=O)c(Br)c1Br 638442 ZFTKLMYTDGKEIH-UHFFFAOYSA-N 495.787 4.808 0 50 JJAA C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 991761 GNPHWIADACLMEH-MRVPVSSYSA-N 475.111 4.711 0 50 JJAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 1141543 JCVASCCOMCBBOH-UHFFFAOYSA-N 458.587 4.665 0 50 JJAA O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccc(O)cc3)C4=O)cc2)cc1 1144270 KVURPOXQFMSCED-UHFFFAOYSA-N 479.444 4.914 0 50 JJAA COc1ccc([C@@H]2OC(=O)N(CCc3c[nH]c4ccccc34)[C@]2(O)c2ccc(OC)cc2)cc1 1426946 QZXITDFYXPCLNO-BDYUSTAISA-N 458.514 4.766 0 50 JJAA COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nccc(-c3ccc(OC(F)F)cc3)n2)c1 2792336 CECLMNOHSBXWOW-CQSZACIVSA-N 475.517 4.732 0 50 JJAA CCOC(=O)[C@](NC(=O)Nc1cc(Cl)ccc1Cl)(OCC(F)(F)F)C(F)(F)F 3672149 RLESNTKUEPEJFM-ZDUSSCGKSA-N 457.154 4.516 0 50 JJAA CCOc1cc(NC(=O)[C@](F)(OC)C(F)(F)F)c(OCC)cc1NC(=O)c1ccccc1 3672581 QUECLPVNWFWNKC-FQEVSTJZSA-N 458.408 4.549 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C/C=C/c2ccccc2)CC3)c1 12041556 LZGITJZZKNWHHW-MLYOZINFSA-N 471.649 4.984 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)CC2=CCCCC2)CC3)c1 14960674 QLZMPEQIYJDWDC-DEOSSOPVSA-N 477.653 4.687 0 50 JJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCCc1cccc(F)c1 14984197 WOEQHQPPJYYPDG-UHFFFAOYSA-N 463.578 4.902 0 50 JJAA COCCNc1ncnc2sc(C(=O)N(C)Cc3csc(-c4cccs4)n3)c(C)c12 14999742 ZWCBKPDQBHEXSS-UHFFFAOYSA-N 459.622 4.515 0 50 JJAA O=C(N[C@@H](NC1CCCCC1)C(Br)(Br)Br)c1ccccc1 19301038 GWIUVAIUBNKGEM-CQSZACIVSA-N 483.042 4.503 0 50 JJAA O=C(CSCc1ccc(F)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3 20436006 OVGSMZAVGVYRSB-UHFFFAOYSA-N 470.016 4.795 0 50 JJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc1OC 22017533 ZARFRRIDACZFIE-OFVILXPXSA-N 475.614 4.961 0 50 JJAA O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 117449016 XLGQSYUNOIJBNR-UHFFFAOYSA-N 489.764 4.602 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1 137948292 IQBCKQICGVMOMB-FDFHNCONSA-N 452.432 4.752 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(NC(C)=O)cc3)cc2)cc1 170626725 SUQIBATWTVJXDC-MRXNPFEDSA-N 499.614 4.574 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 239038833 DZYCNEOIDRKCLN-YPAWHYETSA-N 463.331 4.809 0 50 JJAA Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@@H]4Cc5ccccc5O4)c(C)o3)c2)c(C)o1 299802228 ZHDNQBURMNSVLL-DEOSSOPVSA-N 471.513 4.732 0 50 JJAA O=C(c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1)N1CCn2cccc2C1 1875334789 FDAXSDMTKGVAJP-UHFFFAOYSA-N 487.581 4.524 0 50 JJAA Cc1c(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872940 ROLQYDIVDNBMTB-LJQANCHMSA-N 488.202 4.676 0 50 JJAA CCOc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1 1806443 AJPILIAQFUADQG-JCMHNJIXSA-N 497.605 4.679 0 50 JJAA NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1 2852889 OZMKQDJNSUFABE-UHFFFAOYSA-N 450.010 4.948 0 50 JJAA CS(=O)(=O)N(Cc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1)c1ccccc1 2930837 KJIIQHBHGOXNAM-UHFFFAOYSA-N 489.062 4.969 0 50 JJAA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3C)[C@H](c3cccc(Br)c3)[C@H]2C1=O 6147826 UZERHSVQCGYKMO-DNVJHFABSA-N 493.357 4.817 0 50 JJAA CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12 8453906 XEYANNMNRFTJKP-UHFFFAOYSA-N 490.379 4.622 0 50 JJAA CC(C)C[C@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 8926162 GBPRCDMKKPLADJ-XJMDBVJMSA-N 488.559 4.871 0 50 JJAA CSc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc1 12326275 XHGFLMSSDIQDKW-UHFFFAOYSA-N 482.671 4.827 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2F)C4)cs1 14884501 NDDNSDJMAGQKQZ-PBHICJAKSA-N 468.623 4.661 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccccc1S[C@@H](c1ccc(F)cc1F)C2 14951875 ALCMPWUESGRRRB-BXKMTCNYSA-N 482.552 4.675 0 50 JJAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@@H](C)c2ccc3cc(OC)ccc3c2)c1=O 14975650 SKQDIYMPAAIDGM-IBGZPJMESA-N 489.616 4.831 0 50 JJAA Cc1cc(C)c(CN2CCC([C@]3(Cc4ccccc4)NC(=O)N(Cc4cccnc4)C3=O)CC2)cc1C 14983053 LCJDSLCKRUCDBL-HKBQPEDESA-N 496.655 4.952 0 50 JJAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NC4CCCCCC4)C3)c2C1=O 15003035 ZDDVWPDNYSEGJQ-QZTJIDSGSA-N 480.634 4.556 0 50 JJAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 15276451 RMEBLBDZRGUWLZ-XLIONFOSSA-N 458.484 4.836 0 50 JJAA CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 16345785 GXCCKUUJSUPBPL-UHFFFAOYSA-N 452.407 4.685 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)c2C(=O)N1Cc1ccccc1F 19940040 ZDXMMJFIWARARV-UHFFFAOYSA-N 497.492 4.963 0 50 JJAA CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1cccnc1Cl 20214742 UAYDDECHDDAQJS-UHFFFAOYSA-N 460.003 4.954 0 50 JJAA CCOCCCNC(=O)COc1ccc(-c2ccsc2)cc1CN1CCN(c2ccccc2)CC1 55072460 LLBIXPYRSZQTOB-UHFFFAOYSA-N 493.673 4.659 0 50 JJAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3ON2c2ccccc2)cc1 136070713 SLSDYWCIKPKNLR-BHDDXSALSA-N 463.331 4.809 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 239331288 KKTSAQMJSJALQX-CYXNTTPDSA-N 450.494 4.900 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 245310373 IMVYVTQUFREZRA-UDFVPUEDSA-N 454.551 4.619 0 50 JJAA CC(=O)Nc1cccc2c1ccn2CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252493085 MYWYZJMZSYKBSG-DEOSSOPVSA-N 451.530 4.576 0 50 JJAA Cc1ccc(N2CCC[C@@H](NC(=O)c3cc(F)c(OCc4ccccc4)c(F)c3)C2=O)cc1 1265516411 CXVMDINSQYGZIJ-HSZRJFAPSA-N 450.485 4.778 0 50 JJAA O=C(Nc1cccc(-c2nc(-c3nccc4ccc(Br)cc34)no2)c1)[C@@H]1CCCO1 2325776722 PLPCAXMHTLSUSO-SFHVURJKSA-N 465.307 4.832 0 50 JJAA Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(Br)cn4)c2=O)C(=O)CC(C)(C)C3)cc1 6432160 DJHSOIUYXGKPEV-UHFFFAOYSA-N 480.362 4.711 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 8756934 KXPJQAFMDXEWPN-UHFFFAOYSA-N 484.383 4.973 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)cc1 9933423 ZZECDRDKNAGEKY-UHFFFAOYSA-N 464.631 4.593 0 50 JJAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14532871 XAZFYFRGNWLJEL-UHFFFAOYSA-N 472.589 4.593 0 50 JJAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14748230 YGMQABYQZHAORA-KRWDZBQOSA-N 491.592 4.732 0 50 JJAA CCOc1ccc2nc(N3CCC(C(=O)N[C@H](c4ccccc4)c4ccncc4)CC3)nc(C)c2c1 14969398 PEICOCLYSSKREZ-HHHXNRCGSA-N 481.600 4.854 0 50 JJAA CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)c(Br)cc1OCc1ccccc1 15011138 YVEQPJIOZQMGRL-YVLHZVERSA-N 461.381 4.504 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3C(=O)O)ccc2N2CCOCC2)cc1Cl 16225524 QGTQCPMQEVVALI-UHFFFAOYSA-N 493.947 4.688 0 50 JJAA CCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 20572801 AKPMIDJOUUCUIM-SFHVURJKSA-N 491.708 4.551 0 50 JJAA Cc1noc(C)c1[C@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 33269802 SWRBVQOGHXVRKA-GOSISDBHSA-N 455.440 4.997 0 50 JJAA COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756723 CWFPAKDWGRPOSF-HSZRJFAPSA-N 482.577 4.762 0 50 JJAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc21 100115884 GNEJUACCNLTVQV-FBLLAGFSSA-N 472.585 4.986 0 50 JJAA N=C(S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 101129827 YZFSNINMRWTTNF-PKTZIBPZSA-N 472.545 4.977 0 50 JJAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137831179 JPEMRARTJNKTAG-JIMJEQGWSA-N 472.541 4.925 0 50 JJAA COCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 206184293 IGENMVDLKGZRKB-FRBPTRMNSA-N 463.703 4.546 0 50 JJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)c1ccccc1 826061 URPZRDIJQKPJFZ-UHFFFAOYSA-N 483.611 4.691 0 50 JJAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1149809 RYASTXXXWXQJGA-UHFFFAOYSA-N 472.994 4.795 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)NC(=O)N1 1157881 VHXCUUBJOXWIQG-QFIPXVFZSA-N 495.377 4.881 0 50 JJAA CCOc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)cc1 2802191 KFQGKRHEBGTZGH-UHFFFAOYSA-N 452.474 4.701 0 50 JJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccccc2O)c(C)c1 2881963 JYDBQCIQTXMACD-UHFFFAOYSA-N 488.569 4.759 0 50 JJAA COc1cccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1 2960414 WNCALWIAHXATTF-UHFFFAOYSA-N 455.562 4.522 0 50 JJAA Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C[S@](=O)Cc4cccc(Cl)c4)o3)CC2)c1 9115877 YHFBWAMVMYLKSN-YTTGMZPUSA-N 471.022 4.961 0 50 JJAA CCC[C@@]1(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)NC(=O)N(CCc2cccs2)C1=O 12052772 GUPGHUTYKBPCBA-DEOSSOPVSA-N 492.016 4.726 0 50 JJAA COc1ccccc1/C=C/CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 12054373 WVIXESKGBFYXKC-RMKNXTFCSA-N 459.015 4.549 0 50 JJAA O=C(Nc1cc(C(=O)NCCc2cscn2)c2c(c1)ncn2C1CCCC1)c1ccccc1 12218638 LENPMVMMDLJERV-UHFFFAOYSA-N 459.575 4.833 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)c2ccsc2)c1 12278821 DSYJXQHCDBLXPW-HSZRJFAPSA-N 483.659 4.757 0 50 JJAA O=C(c1ccoc1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 15003124 IPGZZPLDQAPAOO-HSZRJFAPSA-N 477.580 4.672 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1 16425737 YJXYMUXDXCQJRU-QFIPXVFZSA-N 494.613 4.622 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccc(Cl)cc4)CC3)c2C(=O)N1Cc1ccsc1 59343219 UUFKUPHEOUGNJM-UHFFFAOYSA-N 451.979 4.520 0 50 JJAA CC(=O)NC[C@@H](C)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498137 WMVOSIJHOFFXPO-XEGBLKNPSA-N 471.682 4.863 0 50 JJAA CC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498138 WMVOSIJHOFFXPO-XFXCPFKPSA-N 471.682 4.863 0 50 JJAA Cc1ccc(CNC(=O)c2cccc(CNC(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)c2)cc1 1317882652 VRXPCRBNTYZRAV-XMMPIXPASA-N 481.600 4.891 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)NC3(c4ccc(F)cc4)COC3)cc2Cl)n1 1875326805 NEFKGTGHEHGDID-MRXNPFEDSA-N 485.947 4.539 0 50 JJAA CCOc1cnc(-c2nc(-c3cccc(OCc4ccccc4)n3)nn2[C@@H](C)c2ccncc2)cn1 1875348765 BZRGVXMUBUJWFA-IBGZPJMESA-N 479.544 4.779 0 50 JJAA COC[C@]1(C(=O)O)CCN(C(=O)CCCCCCCn2cc(-c3c(Cl)cccc3Cl)nn2)C1 1875354291 TVJGXCSRYRYYLF-QHCPKHFHSA-N 497.423 4.542 0 50 JJAA COCCCn1c(=O)c2ccccc2n2c(SCCc3cc(Cl)cc(Cl)c3)nnc12 2325862873 LUSFHUWDULTRDQ-UHFFFAOYSA-N 463.390 4.722 0 50 JJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(I)cc1 678882 IPXSXCCYXWZENZ-UHFFFAOYSA-N 462.312 4.580 0 50 JJAA CCOc1ccc(NC=C(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 937066 SVFKDRUYIIUIFE-UHFFFAOYSA-N 471.600 4.861 0 50 JJAA CC(=O)c1cccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 1079053 AWNKOPCCXHWJCG-UHFFFAOYSA-N 472.950 4.740 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1128042 XFIHBLNPLVQYDP-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(Br)cc1 1143494 JDXDBVLISRWLMR-UHFFFAOYSA-N 461.385 4.775 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)cc1 1211130 BLWLJNYKFJQUPT-UHFFFAOYSA-N 467.323 4.843 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1219408 HOQWPGUONSNVSR-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)Nc1ccccc1F 2506996 QQDNNGWLUYKPBI-UHFFFAOYSA-N 484.354 4.962 0 50 JJAA COc1cc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)ccc1OC(F)F 2796262 FGDLOKUVFJHKAV-UHFFFAOYSA-N 452.255 4.556 0 50 JJAA Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cs1 2841792 FLSYOJMZOOKUOH-UHFFFAOYSA-N 456.330 4.524 0 50 JJAA CCOc1c(Cl)cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1OC 2850162 MJULUGJYXCKTSM-NVNXTCNLSA-N 483.689 4.696 0 50 JJAA CCCCn1c(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 8846477 VOYIGVVRWONAOM-UHFFFAOYSA-N 490.347 4.520 0 50 JJAA COc1cc(CN2C(=O)CC[C@@H]3CN(C/C(C)=C/c4ccccc4)CC[C@@H]32)cc(OC)c1OC 11787916 HYAZFLGFQYKDEE-LXENARQHSA-N 464.606 4.629 0 50 JJAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1 12190926 BGYBCEXERXMWII-NRFANRHFSA-N 476.621 4.594 0 50 JJAA COc1cc(CC(=O)N2CCC(n3c(-c4ccccn4)nc4ccccc43)CC2)cc(OC)c1OC 14991392 FOGJQUWBRXBEKM-UHFFFAOYSA-N 486.572 4.530 0 50 JJAA Cc1cccc(N2CCN(C(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccco3)N4)CC2)c1C 18209799 RRAPXCYFXXXVDJ-UWJYYQICSA-N 473.499 4.716 0 50 JJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc3ccccc3c2)CN1Cc1ccccc1Cl 32516142 HFLIMEPRPLIZIF-XCZPVHLTSA-N 485.031 4.937 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)Cc1ccccc1F 64157645 BOWPAAFGONVSTM-AWEZNQCLSA-N 482.537 4.584 0 50 JJAA O=C1NC(=O)[C@H]2[C@H]1[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 169617541 WOOKSFHTBCXVFT-JMJJJEBOSA-N 481.551 4.959 0 50 JJAA COc1cccc2c1OCCCN(C1CCN(c3cccc(NC(=O)c4cccnc4)c3)CC1)C2 299787865 YIPDXYPFTFZURY-UHFFFAOYSA-N 472.589 4.596 0 50 JJAA O=C(Nc1cccc(-c2n[nH]c3c2CCCC3)c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 918585372 VADQYRORKQSCSL-UHFFFAOYSA-N 497.580 4.769 0 50 JJAA CO[C@@H](C(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccccc1C(F)(F)F 1875287964 IDEUVIKQJFGXRS-QVKFZJNVSA-N 496.493 4.501 0 50 JJAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1Cl 678220 CWHYGWSZTTVOSI-UHFFFAOYSA-N 463.965 4.953 0 50 JJAA Cc1ccc(OCc2nnc(SCC(=O)NCCc3ccccc3)n2-c2ccccc2)cc1C 1160400 OEJBOLGJDQEWNG-UHFFFAOYSA-N 472.614 4.914 0 50 JJAA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@@H]1c1cc(C)ccc1C 1423139 ADZIFSDZYDYNQJ-HXUWFJFHSA-N 453.589 4.877 0 50 JJAA COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccc(C)cc1 2914675 KDUPQCWHQPANBT-QFEZKATASA-N 456.567 4.970 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1 3005386 ZWZFYUFGDTZWFS-UHFFFAOYSA-N 491.451 4.647 0 50 JJAA Cn1cccc1CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@H]2CCCO2)CC1 12245210 QSNSUCDDCWTKNR-HSZRJFAPSA-N 457.688 4.848 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1C 14186213 QTWBIUGDPHZAFS-UHFFFAOYSA-N 480.995 4.567 0 50 JJAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cccc4ccccc24)C3)c1 14748463 ISUWOLSIUTTYDD-UHFFFAOYSA-N 466.585 4.544 0 50 JJAA CN(c1ccc(C(=O)NCCSC2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 16426678 TXVHBZFCOWQIQL-UHFFFAOYSA-N 467.056 4.961 0 50 JJAA Cc1n[nH]c(O)c1[C@@H](c1ccccc1OCc1ccc(Br)cc1)c1c(O)n[nH]c1C 20119960 CCBVNKWSKKLHEF-UHFFFAOYSA-N 469.339 4.683 0 50 JJAA COc1cccc(C(=O)CS[C@H]2CCN([C@@H](C(=O)C3CC3)c3ccccc3F)C/C2=C/C(=O)O)c1 215855170 HNPJXQKTFJGUSO-MJMWHUIZSA-N 497.588 4.556 0 50 JJAA C[C@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2)c1ccccc1 226465167 URIREQCRRJQPOT-RISOHXOYSA-N 458.440 4.763 0 50 JJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1 239415267 UCAUEEWOGIPRCQ-TWJOJJKGSA-N 488.540 4.544 0 50 JJAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1 491797335 QKRJSRLLMGSJHH-UHFFFAOYSA-N 498.608 4.735 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cc4ccccc4n(C)c3=O)C2=C1O 888090385 VVSKXQSABFDEKG-VWLOTQADSA-N 480.568 4.999 0 50 JJAA Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(-c2nc(-c3nccc4ccccc34)no2)c1O 904593391 IMFCAEIVCWTSEF-UHFFFAOYSA-N 462.465 4.762 0 50 JJAA O=S(=O)(c1ccc2c(c1)CCN2Cc1ccccc1Cc1ccc(Cl)cc1)N1CCOCC1 1875356974 UNCLCXIFXCKSPC-UHFFFAOYSA-N 483.033 4.514 0 50 JJAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CC[C@](O)(c2cccc(F)c2)C1 2325871687 VEXQUARMYMWABX-QBUINJGOSA-N 486.587 4.872 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1 647607 FPZUTWRQVMVXHY-NHCUHLMSSA-N 456.468 4.751 0 50 JJAA CC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 843108 NMUUOWNSCMHTHI-UHFFFAOYSA-N 456.951 4.761 0 50 JJAA Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2ccc(Br)s2)[C@@H]3CCC1 1060392 MMGCJKVNJISEGN-MRXNPFEDSA-N 451.411 4.856 0 50 JJAA COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1Cl 1123258 OXXNGKJDDZLPBE-UHFFFAOYSA-N 481.965 4.731 0 50 JJAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)Cc3ccccc3)sc2N2CCCCCC2)cc1 2822422 KZTWBALULGPIHA-UHFFFAOYSA-N 490.672 4.639 0 50 JJAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(O)c(C(=O)O)c2)n1 2861141 OBVHCVWQEQNNMX-UHFFFAOYSA-N 452.517 4.975 0 50 JJAA CCN(CC)CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(sc3ccccc32)c1=O 2961790 ZUMNHRGDKJNTOO-UHFFFAOYSA-N 484.622 4.823 0 50 JJAA CCOc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)C(C)C)cc1 8694328 YTMUERXJPUMUPA-RUZDIDTESA-N 489.572 4.739 0 50 JJAA CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 10077441 OWLHLSHNDWRVQG-UHFFFAOYSA-N 480.634 4.608 0 50 JJAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1 11784274 POTIGKLYFHVOQY-MUUNZHRXSA-N 464.629 4.832 0 50 JJAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(Cc1cccc(OCc3ccccc3)c1)CC2 12455371 RENJNBSBZKZBPF-MHZLTWQESA-N 455.602 4.622 0 50 JJAA CCOC(=O)c1c(C)n(-c2ccccc2)c2c(CN(C)C)c(Br)c(OC)c(O)c12 19790690 KIAVXTHWTNXRLU-UHFFFAOYSA-N 461.356 4.654 0 50 JJAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20418689 TZOQXERZAUSHFF-UHFFFAOYSA-N 486.959 4.637 0 50 JJAA CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1O)[C@@H]1OC(=O)c2ccccc21 100721769 VWZPYIZREPALSR-YIXXDRMTSA-N 485.536 4.996 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)c(OCC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230007092 FRXKTFLXEFCHHX-JIMJEQGWSA-N 488.540 4.631 0 50 JJAA COc1ccc([C@H](CC(=O)NCc2ccc(OC(C)C)c(OC)c2)c2cc3c(cc2O)OCO3)cc1 824556103 DYBZJLYSAZBRIC-NRFANRHFSA-N 493.556 4.764 0 50 JJAA biogenic Cc1[nH]nc2ncc(NC(=O)c3ccc(NS(=O)(=O)c4cc(Cl)sc4Cl)cc3)cc12 1875255653 PQFUAKCTRAZVLC-UHFFFAOYSA-N 482.374 4.688 0 50 JJAA O=C([C@@H]1CCN(c2ccccc2Cl)C1)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1 1875346242 XKIMVAOEBFMALS-OPAMFIHVSA-N 485.813 4.826 0 50 JJAA O=C(CCc1cccc(Cl)c1)NC[C@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)o1 1875354586 JVDRUBQYSZPJDD-HXUWFJFHSA-N 457.357 4.903 0 50 JJAA O=C(Cc1noc2ccccc12)N1CCCc2cc3c(cc2CCc2cc(ccc2O)CC1)OCO3 2356162145 ZPTNOSLQGNWHKB-UHFFFAOYSA-N 484.552 4.607 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1220748 YITCOVATAPIYLM-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 2970429 ZUGHYAZIGSNVND-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F 3023935 MBBJGPUPQJDTRS-UHFFFAOYSA-N 467.349 4.906 0 50 JJAA COC(=O)c1c(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c2ccc(Cl)cc2c1=O 8619230 JIFBSXOZNRXDJV-UHFFFAOYSA-N 470.856 4.718 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@@H]2C(=O)Nc1ccc(SC)cc1 11782307 GWXRDQNDNHCOMQ-HXUWFJFHSA-N 456.608 4.675 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cc(C(F)(F)F)ccc1F 11788995 DIGDXOGCZTYQIB-INIZCTEOSA-N 472.866 4.898 0 50 JJAA C[C@H](c1ccon1)N(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 11995549 ZHDRGYPDWVVFGN-MRXNPFEDSA-N 454.534 4.517 0 50 JJAA CCN(Cc1ccccc1)C(=O)c1cc(NS(=O)(=O)c2ccccc2)cc2nc(C)n(CC)c12 12160084 MFHKJQZYZLXUFU-UHFFFAOYSA-N 476.602 4.828 0 50 JJAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@](C)(C3)C[C@@](C)(C5)C4)cc2)s1 13282982 DDYLJNNIUQJECL-TURSSXEVSA-N 474.652 4.836 0 50 JJAA Cc1cc(C)cc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3ccccc3)C2)c1 14531757 YBLDSMKKCBUONR-LOSJGSFVSA-N 473.592 4.836 0 50 JJAA CN(CC[C@@H]1CCCCO1)C1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 15005046 KDOZSDQEEQHRMA-NDEPHWFRSA-N 461.650 4.745 0 50 JJAA O=C([C@H]1CCCO1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 20535061 BRLAOJRXUWMGAQ-MUUNZHRXSA-N 462.634 4.690 0 50 JJAA CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C=C(c1ccc(Cl)cc1)N2 101032966 ZFCAVFBYMRTIHO-INIZCTEOSA-N 470.769 4.666 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)O[C@]4(C)[C@H](C[C@@H]5O[C@H]([C@@H]6CC[C@H](C)CO6)[C@@H](C)[C@H]54)[C@@H]3CC[C@@H]2C1 257347952 ZVWYYOFKTBRFSC-DYPCMCOQSA-N 488.665 4.921 0 50 JJAA CC1(C)[C@H]2CC=C(CCNC(=O)[C@@H]3CC(=O)c4sc(NC(=O)c5ccsc5)nc4C3)[C@@H]1C2 299798615 TUQJWBKNJOVCJO-ULQDDVLXSA-N 469.632 4.701 0 50 JJAA COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)c4nc(O)c5ccccc5n4)nnc23)c1 499905180 IYBFEEWZMKYZGK-HNNXBMFYSA-N 496.552 4.544 0 50 JJAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)C1=O 912696547 RWHFVKAFJBHFNM-LJAQVGFWSA-N 489.535 4.789 0 50 JJAA COc1cc([C@H](C)NC(=O)c2ccc(-n3c(C)cnc3O)cc2)ccc1OCc1ccccc1 919986190 RRKWHQITSCAFKC-IBGZPJMESA-N 457.530 4.965 0 50 JJAA O=C(CCC(=O)c1cc(Br)cs1)NC[C@@H](Cc1ccc2ccccc2c1)C(=O)O 2325877459 RLYZNUZUSZOQPK-QGZVFWFLSA-N 474.376 4.686 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 870433 VFLCIOACCKEBER-UHFFFAOYSA-N 456.571 4.851 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)sc2c1CCCC2 2749555 WGXPCEHTGDLJQP-UHFFFAOYSA-N 478.496 4.995 0 50 JJAA C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 2877115 LEQSVMKWPUIKAY-OAHLLOKOSA-N 479.385 4.878 0 50 JJAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)Nc1ccccc1-2 2912462 AOHTTWGRJBEHGU-HNNXBMFYSA-N 466.304 4.741 0 50 JJAA Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NC[C@@H](C)c3ccccc3)c(=O)c21 8611069 PAQXNKHLIPZDIX-OAQYLSRUSA-N 464.569 4.628 0 50 JJAA O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2CCC(Cc3ccccc3)CC2)[nH]c1=O 11983025 SYROCASWWADRBJ-MHZLTWQESA-N 455.602 4.637 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(F)c(OC)c3)CC2)N(C)C(=O)c2ccccn2)c1 12038895 USFABNCRCODJQC-MHZLTWQESA-N 491.607 4.833 0 50 JJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3scnc3C)C2)cc1Cl 12467137 GXNKPSLLHHCDDW-MRXNPFEDSA-N 450.004 4.704 0 50 JJAA COc1ccccc1[C@H]1CCCN1C(=O)c1cc(NC(C)=O)c2c(c1)ncn2CCc1ccccn1 12727026 YGZZTNLWMNQEHT-RUZDIDTESA-N 483.572 4.618 0 50 JJAA COc1ccc(NC(=S)N(CCc2ccccc2)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 13882150 LBBHZXCDJRUNTI-XMMPIXPASA-N 473.598 4.577 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 13896654 VGRGCKORXIYOLV-UHFFFAOYSA-N 484.021 4.720 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(C)s3)cc12 14752294 OAPQCDKAHHDXFU-YJBOKZPZSA-N 484.622 4.969 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N3CCn4cccc4[C@@H]3C)c2C(C)C)nc1-c1ccc(F)cc1 14959872 QOOPZPAQAJIYGO-SFHVURJKSA-N 458.541 4.919 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2F)C4)c1 15068986 CGQMSHUYVQTWHK-FQEVSTJZSA-N 477.605 4.538 0 50 JJAA COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1 20137474 PEWXXEBVFHJXDJ-UHFFFAOYSA-N 453.542 4.898 0 50 JJAA aggregator COC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@]2(C)C(=O)c1ccc(Br)cc1 100211407 PXHYMNLBLXZYJA-FOVJLYNBSA-N 465.299 4.667 0 50 JJAA CCCCc1ccc(-c2csc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4CC[C@H]3O4)c2C(=O)OCC)cc1 138708957 CXNJPTWSJVTPCZ-VURPSTOHSA-N 471.575 4.751 0 50 JJAA CC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccc(F)cc1Cl 252493433 NBVQMJXNXNHFPM-HSZRJFAPSA-N 471.941 4.978 0 50 JJAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1cccc2nccnc12 299755520 AYNMTGHWKCOVKM-UHFFFAOYSA-N 477.524 4.704 0 50 JJAA C[C@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Oc1cccc(CN(C)Cc2cnn(C)c2)c1 299783229 YVFWLIPXFLNGCB-HXUWFJFHSA-N 485.632 4.610 0 50 JJAA C[C@](CO)(Cc1ccc(Cl)cc1)NC(=O)c1cnc(-c2ccccc2Br)s1 2325850776 HNNVDHHRHBBRJD-HXUWFJFHSA-N 465.800 4.950 0 50 JJAA CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 986420 FGVNWTMMQIUWCD-UHFFFAOYSA-N 465.424 4.605 0 50 JJAA Cc1cc(C)cc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3cc(C)cc(C)c3)cc2)c1 1206652 LNRBHYJEHXCXMF-UIOOFZCWSA-N 464.606 4.624 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)N3CCCCCC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720808 VNGZYNPQZNPMHK-UHFFFAOYSA-N 476.602 4.760 0 50 JJAA COc1ccc(Cl)cc1C(=O)NCc1ccc(CNC(=O)c2cc(Cl)ccc2OC)cc1 2746806 LACUFHYWYPFBEM-UHFFFAOYSA-N 473.356 4.871 0 50 JJAA CCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2991600 VGAWRLYGPLCKHA-UHFFFAOYSA-N 485.071 4.582 0 50 JJAA COc1ccccc1NC(=O)Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21 8608968 TWZITPQHCVSHPO-UHFFFAOYSA-N 464.522 4.554 0 50 JJAA CCn1nc(C)c(CNC(=O)c2cc(NC(C)=O)cc3nc(-c4ccccc4F)n(CC)c23)c1C 11839915 FAFNLCFEXZPJPE-UHFFFAOYSA-N 476.556 4.584 0 50 JJAA COc1cc(C[C@@]2(CCC(=O)N3CCC(Oc4cccc(Cl)c4)CC3)CCC(=O)N2)ccc1F 11868549 KTZDVRWLYVQNHU-SANMLTNESA-N 488.987 4.529 0 50 JJAA CSCCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ccccc2)CC1 12453130 ZNZJDKCDRSXDNU-XMMPIXPASA-N 488.694 4.979 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCCc2ccccc2)C4)cs1 14988654 CMRBEICCKLBHJS-QFBILLFUSA-N 464.660 4.912 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1 14997031 PFGJNDQLBFCGNG-OAQYLSRUSA-N 476.602 4.540 0 50 JJAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CCCCCC3)c1 20427516 VOVCAGFYQAFEPR-UHFFFAOYSA-N 468.579 4.662 0 50 JJAA O=S(=O)(N[C@@H]1CCCN(Cc2ccc(Oc3ccccc3F)c(F)c2)C1)c1cccc(F)c1 1875330911 ICQPRIAQYGNCRK-LJQANCHMSA-N 476.520 4.839 0 50 JJAA O=C(NC[C@@H]1CCCN(Cc2nc3cc(Br)ccc3o2)C1)Nc1ccc(F)cc1 1875353388 QZIWGWOFJJMHCE-AWEZNQCLSA-N 461.335 4.763 0 50 JJAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1 2049252053 HUOMXHVCAPCDGT-UHFFFAOYSA-N 486.524 4.761 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccc(Cl)cc2)cc1 1140215 ARRZKRJRXRSDKP-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(F)cc1)c1ccc(F)cc1F 1769930 KHBJSDVUPRWSPQ-UHFFFAOYSA-N 452.432 4.827 0 50 JJAA COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NCCc1c(C)[nH]c2ccccc12 3619252 DQNFMUPGDAJIBJ-BWAHOGKJSA-N 453.542 4.615 0 50 JJAA biogenic C[C@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 11910217 TYEWZXUYKNGNII-HXUWFJFHSA-N 483.568 4.793 0 50 JJAA CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)s1 11965609 FFKREWKFOZOISE-AREMUKBSSA-N 497.684 4.843 0 50 JJAA CN(Cc1cccs1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 12097714 MTHWZOMGDXKBMW-UHFFFAOYSA-N 491.588 4.558 0 50 JJAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(OC)c(Cl)c2)ccc1OC 12129088 SPIKRYZWSCQMHO-IBGZPJMESA-N 458.986 4.997 0 50 JJAA COCc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 12152874 FSSSLQQSSXXRLG-UHFFFAOYSA-N 499.586 4.606 0 50 JJAA COc1cccc(-n2c(CNC(=O)C3CCCCC3)nnc2SCCc2ccccc2)c1 12456171 MLVJWERLZWNRQC-UHFFFAOYSA-N 450.608 4.807 0 50 JJAA Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c12 13642150 NVFXYUAUSAGPIF-UHFFFAOYSA-N 470.557 4.525 0 50 JJAA COc1cc(CC(=O)NC[C@@H]2Cc3cc(-c4ccsc4)cc(Cl)c3O2)cc(OC)c1OC 14965252 VTWITXQHIRPBDP-SFHVURJKSA-N 473.978 4.757 0 50 JJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@@H](CO)C1)C(=O)c1ccc(C)s1 14998148 ISJBSGSFZNICMI-GOSISDBHSA-N 488.053 4.756 0 50 JJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616632 SSZUUARIFJBJBB-UHFFFAOYSA-N 451.449 4.907 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239184834 RBJFBZHOWJLXPD-ZNHHMURHSA-N 491.385 4.821 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239439238 ZQBZMNACHTUZKX-OPLYSGQSSA-N 454.309 4.770 0 50 JJAA Cc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3NS(=O)(=O)c3ccccc3)C2)o1 252495066 OMBLUUHAOWVGBA-JOCHJYFZSA-N 475.526 4.973 0 50 JJAA O=C(N=c1nc(Cc2ccc(F)cc2)[nH]o1)N[C@H](CC1CC1)c1cc(F)cc(Br)c1 1875335070 RIEUHBCADJGRJY-GOSISDBHSA-N 477.309 4.786 0 50 JJAA O=C(Nc1cccc(Cn2cccnc2=O)c1)N[C@@H]1CCCc2nc(-c3ccc(F)cc3)sc21 2325721030 KGALYKZRRNGHLG-OAQYLSRUSA-N 475.549 4.753 0 50 JJAA Cc1cccc(/C=C/c2cc(C(=O)N[C@@H](CO)c3cncn3C)c3cc(Br)ccc3n2)c1 2325855661 KGYSBDQFFJVFOB-DRGXBFSJSA-N 491.389 4.673 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)cc1 665997 INLSQPBKBLUWQF-UHFFFAOYSA-N 470.616 4.932 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1OC 821294 MSSJTZBTIYURTE-UHFFFAOYSA-N 486.615 4.568 0 50 JJAA Cc1sc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 956408 CRKVKJHXGNTNOF-QFIPXVFZSA-N 467.550 4.965 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)no1 1113390 BJZPYXJIIXAMMT-YCRREMRBSA-N 452.319 4.743 0 50 JJAA O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br 1157078 VCRTWUBIGGSYCI-UHFFFAOYSA-N 457.777 4.529 0 50 JJAA CC(=O)N1CCc2nc3sc(C(=O)Nc4ccccc4Cl)c(N)c3c(C(F)(F)F)c2C1 1429788 KVSPLGLVFHKNAG-UHFFFAOYSA-N 468.888 4.708 0 50 JJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@]3(C)CC3(Br)Br)c2C(N)=O)C1 2090100 AWQLJEJWTUWOIK-HUTHGQBESA-N 492.277 4.833 0 50 JJAA O=C(N[C@@H](Cc1ccccc1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243676 GRJPAUULVKPBHU-QFIPXVFZSA-N 466.331 4.984 0 50 JJAA in-vitro O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 2864410 MQWLILLCIVRMOW-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1 2875717 WZLOGZNTNUHQIM-UHFFFAOYSA-N 475.979 4.801 0 50 JJAA CCOc1ccccc1CNC(=O)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 8590992 MDXUYZJQMRGNPK-UHFFFAOYSA-N 479.581 4.528 0 50 JJAA Cc1c(Cl)cccc1S(=O)(=O)NC[C@@H](C)Oc1cccc(CN(C)Cc2ccoc2)c1 11787793 LJRKAWHZUZVDRF-QGZVFWFLSA-N 462.999 4.619 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1cccc(C(C)=O)c1)CC2 12042796 TVHSXSABSTZPQC-FTJBHMTQSA-N 458.558 4.516 0 50 JJAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 15222095 DUAMYVRJJLPKCJ-HSZRJFAPSA-N 499.032 4.953 0 50 JJAA COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1 16115576 DHKJFTSCXDCEFE-MTJSOVHGSA-N 492.915 4.719 0 50 JJAA COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1OC 20259180 FOQTYHFLRJNKQI-UHFFFAOYSA-N 483.615 4.654 0 50 JJAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(Cc2cccc(OC)c2)CC1 20274232 OHBGYYINSFOEMZ-UHFFFAOYSA-N 481.643 4.725 0 50 JJAA O=C(O)CC/C=C\CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1 33989963 IOFUFYLETVNNRF-FKQKSGFWSA-N 477.601 4.730 0 50 JJAA in-vitro CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(C(F)(F)F)c1 52606458 OMFGQCYIPMNYDT-PXNSSMCTSA-N 462.541 4.842 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1 55168918 DYPWKLBPOFPODD-UHFFFAOYSA-N 485.531 4.885 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101696623 YOVOKJLIKVXMKR-XHXJHSHESA-N 490.909 4.940 0 50 JJAA CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-] 169743902 NUCXNEKIESREQY-UHFFFAOYSA-N 498.820 4.927 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 229899160 OOBUXIVCQHBQNR-OSSDZZHWSA-N 466.512 4.778 0 50 JJAA O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2ccco2)C[C@H]1c1cccs1 241588115 OZTOHRZEGVKSQF-XLIONFOSSA-N 455.605 4.762 0 50 JJAA COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c21 253401766 FVEAYUVQROOLQL-LJQANCHMSA-N 474.440 4.592 0 50 JJAA biogenic COc1cc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc2c1OCO2 253412764 RXWXRCNGGHBPRA-SFHVURJKSA-N 456.450 4.947 0 50 JJAA biogenic COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1OC 866089 JCWLWHLQMNHUDO-WIYYLYMNSA-N 474.483 4.833 0 50 JJAA C[C@H]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1 949347 ZZWYKKIYVMXZOO-INIZCTEOSA-N 467.616 4.662 0 50 JJAA Cc1cccc(-c2cccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCCc3ccccn3)c2)c1 11913194 YCKCYPZSCHAOBH-AREMUKBSSA-N 453.586 4.658 0 50 JJAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 12148894 MEIUNBLKZFKGIV-UHFFFAOYSA-N 463.603 4.912 0 50 JJAA C/C=C(\C)CN1CCN(c2cccc3c2C(=O)N(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1 12149223 TXRCTIRBSXXBAE-IJUHEHPCSA-N 457.496 4.590 0 50 JJAA CSc1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1 12280988 XQDCRXZZXFSISZ-RUZDIDTESA-N 490.673 4.536 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1cccc(OC)c1)CC2 14967180 ANMYYFWGINDWDP-FTJBHMTQSA-N 460.574 4.712 0 50 JJAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 14988753 IYROSVYOBGQVLB-UHFFFAOYSA-N 462.521 4.621 0 50 JJAA O=C(Cn1cc2ccccc2n1)NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1 14991205 KHLJPBCXMOYBLF-UHFFFAOYSA-N 474.927 4.701 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)c(F)c(F)c2)C4)cs1 14997616 MYHCZWQXEFZLIJ-BXUZGUMPSA-N 490.576 4.897 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](N(C)Cc2ccccc2)C4)c1 20233521 MQGMEZUMQICJGF-NRFANRHFSA-N 459.615 4.699 0 50 JJAA CC(C)(C)CC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 25578434 LGZPSGRGDXPYMS-LBPRGKRZSA-N 475.667 4.984 0 50 JJAA CCN1CCC[C@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1cccs1)C2 39360232 GZQIVYVSTZMHSP-MHECFPHRSA-N 479.671 4.811 0 50 JJAA O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 239038857 FBSFKSOLCPNMLO-RFZWDSQWSA-N 454.309 4.770 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239235316 VTJBPRIMXWPUOD-VCENLASZSA-N 481.379 4.596 0 50 JJAA C[C@@H](CCC(=O)NC[C@H]1CCCO1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162670 WPOPXDVTRVDMCA-VEBJTZJBSA-N 475.714 4.689 0 50 JJAA NC(=O)CSc1nnc(Sc2nc(C3CC3)nc3scc(-c4ccccc4)c23)s1 477645682 PPLILHQOPWTRMR-UHFFFAOYSA-N 457.631 4.816 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@H]3C[C@]3(C)c3ccc(F)c(F)c3)cc2C1 1875327170 SPEGYNBSYFSREZ-YFLQWDEBSA-N 472.536 4.594 0 50 JJAA C[C@H](NC(=O)c1ccoc1)C(=O)N(C)Cc1ccccc1Oc1ccc(Br)cc1F 1875330947 JDPWAYOXRAQRMZ-AWEZNQCLSA-N 475.314 4.750 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc(C(C)=O)c1C 850441 KEJBLOWRYCGELG-UHFFFAOYSA-N 454.342 4.524 0 50 JJAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccco2)cc1 1213766 YHLJDYHFZNAZDF-UHFFFAOYSA-N 460.555 4.914 0 50 JJAA COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2192086 UWTDTCOMKAZQAT-INIZCTEOSA-N 470.753 4.512 0 50 JJAA CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 2960000 ZQJOAZBVCAQFLB-LJQANCHMSA-N 484.643 4.880 0 50 JJAA CCOc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 2982267 BZLIPHQDHBSFAV-UHFFFAOYSA-N 472.994 4.559 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2ccccc2Cl)c(CCc2ccccc2)n1Cc1ccncc1 11790889 QWHBYEAQVMXLHY-UHFFFAOYSA-N 471.988 4.969 0 50 JJAA COc1ccccc1-c1cc2c(c(OC)c1)OCCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 11996452 NUQXMSJXGFOWEI-UHFFFAOYSA-N 463.505 4.894 0 50 JJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1 12192233 SKQGDJFRVXSPNL-DEOSSOPVSA-N 490.625 4.641 0 50 JJAA Clc1ccc(CSc2nnnn2-c2ccc(I)cc2)c(Cl)c1 12374778 KLZBFWJXXJQGMQ-UHFFFAOYSA-N 463.131 4.866 0 50 JJAA C/C(=C\c1ccco1)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14539867 OMZTWKQZPUSASF-FCDQGJHFSA-N 484.600 4.620 0 50 JJAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)Cn2ccc(C)n2)c1 15069317 VQZMMLWITWSGOZ-UHFFFAOYSA-N 455.606 4.614 0 50 JJAA Cc1ccc(CCC(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)cc1 15071800 BMQSLDMLOINPNZ-UHFFFAOYSA-N 457.603 4.571 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(CCc1ccccc1)C2 19596616 ATTANZDQPXUSJA-UHFFFAOYSA-N 493.654 4.652 0 50 JJAA Cc1cc2nc(N3CCC(N4CCC([C@@H](O)Cc5ccccc5)CC4)CC3)nc(C)c2cc1C 20862286 IOCHMDPXILUKOU-NDEPHWFRSA-N 458.650 4.839 0 50 JJAA CN(Cc1nc(NC[C@H]2CCCO2)c2ccc(Cl)cc2n1)Cc1nc2c(s1)CCCC2 64061331 ASMKFUCXBDRDFJ-MRXNPFEDSA-N 458.031 4.841 0 50 JJAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ccccn3)C[C@H]12 247991089 ARWGEKUQFRNFNU-JYFHCDHNSA-N 491.517 4.761 0 50 JJAA C[C@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)Nc1ccc(N2CCCC2)cc1 856994201 LVQHGAYTJMGPSH-AFMDSPMNSA-N 484.552 4.925 0 50 JJAA COC(=O)C[C@H](c1ccc(-c2ccc(F)c(Cl)c2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090081 ADBNRXGUECEDML-QGZVFWFLSA-N 499.926 4.576 0 50 JJAA O=C(Nc1ccnn1C[C@H]1CCOC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1318222726 AZBKKGPVHOMRGI-OAHLLOKOSA-N 478.350 4.545 0 50 JJAA COCCN(C(=O)c1ccccc1-n1cc(-c2cccc(SC)c2)nn1)C1CCSCC1 1875337311 WUMAXTPABNLAEX-UHFFFAOYSA-N 468.648 4.640 0 50 JJAA O=C(O)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1 2325726774 MCDCRLSQLUSOAX-UHFFFAOYSA-N 488.931 4.650 0 50 JJAA COc1cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1OC 668661 PPTOHKOSCQFXPB-KRWDZBQOSA-N 461.341 4.543 0 50 JJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 674751 PNJWUAFGGWYHJH-UHFFFAOYSA-N 456.539 4.942 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)sc2c1CCCC2 1787543 UZLIZWGXNMXVDW-UHFFFAOYSA-N 493.610 4.881 0 50 JJAA COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 2851357 FXVUSTKJUFRJMD-VWLOTQADSA-N 467.521 4.984 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccc(C)cc1 2852752 MHMUKMQOIPYBJW-UHFFFAOYSA-N 480.920 4.769 0 50 JJAA O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 2879901 OFYDRJPDJWMKCN-UHFFFAOYSA-N 468.376 4.757 0 50 JJAA COc1ccc(NC(=O)Cc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2977841 DRUKYODSRWKTLY-UHFFFAOYSA-N 452.323 4.679 0 50 JJAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3130663 MOKLBCKAYOEIJR-LBPRGKRZSA-N 461.640 4.594 0 50 JJAA C[C@@H](NC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1cnn(-c2ccccc2)c1 11782937 ZFWKGGVRIVKEDZ-PBBNMVCDSA-N 466.585 4.874 0 50 JJAA Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cc(-c5ncccc5C)ccc4O3)cc2)n1 11995726 UJUMSDOMLFXZSF-VWLOTQADSA-N 452.558 4.652 0 50 JJAA COc1cccc(-n2c(CNC(=O)c3cccnc3)nnc2SCc2cccc(C(F)(F)F)c2)c1 12149358 XGDHCAANPXSXBU-UHFFFAOYSA-N 499.518 4.912 0 50 JJAA C[C@H](CNS(=O)(=O)c1ccc2ccccc2c1)Oc1cccc(CN(C)Cc2ccoc2)c1 12325648 ARJJYLBYHUENNS-HXUWFJFHSA-N 464.587 4.811 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc(O)cc3)CC2)c1 14982842 LRDVOFWSPRPXTI-DEOSSOPVSA-N 480.634 4.632 0 50 JJAA O=C(Nc1cccc(N2CCC(N3CCN(C/C=C/c4ccccc4)CC3)CC2)c1)c1cccnc1 19837204 PUDKLTCWPRJWTE-RMKNXTFCSA-N 481.644 4.634 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 64053280 GBCNSTPXGDNFCS-DEOSSOPVSA-N 479.671 4.763 0 50 JJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCc2ccc(Br)cc2)cc1 627211 WVEUDVFWMVXFOK-UHFFFAOYSA-N 486.362 4.609 0 50 JJAA COc1ccc2ccc(OC)c(/C=C3/NC(=O)N(Cc4ccc(Br)cc4)C3=O)c2c1 1144185 MFCICXZQPPGPRK-UDWIEESQSA-N 467.319 4.712 0 50 JJAA Cc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1Cl 1220650 CZIPXLBBKOCQJT-UHFFFAOYSA-N 456.995 4.643 0 50 JJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1 2762717 JTYOFCIZRWQYPT-UHFFFAOYSA-N 467.378 4.614 0 50 JJAA COC(=O)c1sc2cc(NC(=S)NCCCn3cc(Br)cn3)ccc2c1Cl 2853515 FKMNLPORCOKHED-UHFFFAOYSA-N 487.832 4.677 0 50 JJAA CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1 2869389 ROZBVKOVPNQTDB-UHFFFAOYSA-N 495.432 4.757 0 50 JJAA COCc1ccc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2Cc2ccccc2)o1 11814435 VIGVEPRUDBYBAV-UHFFFAOYSA-N 482.993 4.942 0 50 JJAA Cc1c(C(=O)N2CCCC[C@@H]2CO)sc2ncnc(NCc3cc4ccccc4s3)c12 12281677 ATECZVQFRYPEJY-MRXNPFEDSA-N 452.605 4.814 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)CC1CCCC1 15067966 GJXWUCYSNOPIGY-MHZLTWQESA-N 460.618 4.810 0 50 JJAA COC(=O)CC[C@H]1CN(Cc2c(F)cccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 15067970 GIQMRVFARWBLNK-YADARESESA-N 492.010 4.584 0 50 JJAA Cc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(-n5cnc6ccccc65)nc4)no3)C2)cc1 904488934 WIOXGCIRLZIHNK-NRFANRHFSA-N 464.529 4.799 0 50 JJAA CCOc1cc(/C=C/C(N)=O)cc(Br)c1OCc1ccc(Br)cc1 1848442416 JKHCQXLWLIZIMI-VMPITWQZSA-N 455.146 4.688 0 50 JJAA COc1ccnc(CN2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1OC 1857696881 PHOSPEMGVWZTNU-HSZRJFAPSA-N 453.627 4.561 0 50 JJAA O=S(=O)(N[C@H]1CCCN(Cc2ccc(Oc3ccccc3F)c(F)c2)C1)c1cccc(F)c1 1875330910 ICQPRIAQYGNCRK-IBGZPJMESA-N 476.520 4.839 0 50 JJAA C[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](c4ccccc4)O[C@H](C)C3)s2)C[C@H](c2ccccc2)O1 1875331340 FYVUMFQOEWDFJI-FAYOUJPWSA-N 490.625 4.953 0 50 JJAA C[C@@H]1CCc2nc(Cl)nc(N3CC4(CCC(NC(=O)C[C@@H]5CC[C@@H]6C[C@H]6C5)CC4)C3)c2C1 1875338419 XIZFOEFPXJNHAB-NCXUSEDFSA-N 457.062 4.946 0 50 JJAA CN(C)c1ncc(C(=O)N(Cc2cccc(Br)c2)CC2(O)CCCCC2)cc1Cl 1875347444 UTJJBAUKLAATMG-UHFFFAOYSA-N 480.834 4.901 0 50 JJAA O=C(Nc1ccc(NC(=O)c2ccc(Br)o2)cc1)c1ccc(Br)o1 842502 RPTNOUPOPOZVEY-UHFFFAOYSA-N 454.074 4.902 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 869379 RQGZKXJXEVKFPJ-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA COC(=O)c1cccc(Oc2nc(Nc3ccccc3F)nc(N3CCc4ccccc4C3)n2)c1 1080504 WOHRGIMLXPUAOH-UHFFFAOYSA-N 471.492 4.896 0 50 JJAA COc1ccccc1-n1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3 1123667 WOCPOMBTMPNQTB-UHFFFAOYSA-N 464.568 4.966 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1170951 XCPVEFPIHLHARR-KRWDZBQOSA-N 458.798 4.610 0 50 JJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O 2838557 NLMZWKGUWWWVSL-UHFFFAOYSA-N 482.945 4.870 0 50 JJAA CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1 8613812 RVSUUBHUMQJBEY-UHFFFAOYSA-N 477.011 4.708 0 50 JJAA aggregator CCOC(=O)c1c(N[C@](NC(=O)CC)(C(=O)OC)C(F)(F)F)sc(CC)c1-c1ccccc1 8854914 SIPAUEIPTMBYGF-OAQYLSRUSA-N 486.512 4.524 0 50 JJAA CCOc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCC)ccc1OC 11882426 WMPJNBWBNWRFMI-SXOMAYOGSA-N 466.622 4.614 0 50 JJAA CCOC(=O)N1CCC(NCc2cc3ccc(F)cc3n(Cc3ccccc3Cl)c2=O)CC1 12036151 MNTBKTDDZWWBRF-UHFFFAOYSA-N 471.960 4.553 0 50 JJAA O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCOc2ccc(CN3CCC[C@@H](CO)C3)cc2C1 12055774 NWYMWAPPQFUJMA-JOCHJYFZSA-N 474.576 4.732 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)Cc3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12244894 HUBFDAPZZPZLTB-DHIFEGFHSA-N 482.624 4.862 0 50 JJAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2Cl)CC1 12856301 BFEPKIQFDMZBRY-UHFFFAOYSA-N 451.954 4.813 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCCC(C)C)cnc2n1CCc1ccccn1 14537589 GQLDXGMAGWTEMM-UHFFFAOYSA-N 463.582 4.657 0 50 JJAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 15318880 MEMMJGXLTRSCSG-UTKZUKDTSA-N 484.522 4.935 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Br)cc1 15769004 JSOVHYLFTRYGNH-UHFFFAOYSA-N 475.364 4.646 0 50 JJAA Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1 18115265 QERHLBBPKQFSIY-NRFANRHFSA-N 492.576 4.945 0 50 JJAA O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccc2F)CC1 20117748 DMLMSZNLJAEACU-QQJVBVIDSA-N 464.625 4.855 0 50 JJAA CSc1ccc2cc(CNCC3(N4CCOCC4)CCCCC3)c(=O)n(CC(C)C)c2c1 23340178 PTMWUWLFJDDIHL-UHFFFAOYSA-N 457.684 4.504 0 50 JJAA CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)cc2F)ccn1 1875362139 SPCJLQLHACZWEK-UHFFFAOYSA-N 499.424 4.829 0 50 JJAA COc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2ncnn21 1076658 FVMLMEOOFPCRPB-HXUWFJFHSA-N 468.355 4.594 0 50 JJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1C 1173692 OUKZXLQZRVQMFN-UHFFFAOYSA-N 496.390 4.627 0 50 JJAA CCCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1 2304386 VNRBDHCBDFPDDW-UHFFFAOYSA-N 452.317 4.501 0 50 JJAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)c1nn(C)cc1Br 2743428 DZOLEBPTZFPPGW-GFCCVEGCSA-N 462.369 4.825 0 50 JJAA CN(Cc1nc2c(s1)CCCC2)C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11909006 XEYXVEPGXOCCRX-MHZLTWQESA-N 461.631 4.805 0 50 JJAA Cc1c(C(=O)N2CCOc3ccc(Cl)cc3C2)sc2ncnc(NCCc3ccccn3)c12 12122544 FBHXCJBXZIZQCR-UHFFFAOYSA-N 479.993 4.738 0 50 JJAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2c(C)nn(C)c2Cl)CC1 12244622 FBDUEJNOJLYMGS-HHHXNRCGSA-N 496.099 4.749 0 50 JJAA O=C(Nc1ccc(OC(F)F)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 13959825 XXTAHNXVDWUQGF-BRRVFRNMSA-N 467.314 4.576 0 50 JJAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14536516 SWVOFQHYGPEWEI-UHFFFAOYSA-N 462.619 4.548 0 50 JJAA COCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 14751453 AKMGEBGGCLVENB-WUFINQPMSA-N 499.655 4.558 0 50 JJAA Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cs1 14991498 LMZKPONFYBIAAO-NRFANRHFSA-N 469.680 4.895 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCC1(c2ccccc2)CCCC1)CC3 15071493 VDFYEJBBIFVKAE-NRFANRHFSA-N 470.642 4.860 0 50 JJAA CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 16383334 YBYWOYZUQRGPLT-UHFFFAOYSA-N 463.651 4.856 0 50 JJAA O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1 19860624 AUSPZXQHSJYZDM-UHFFFAOYSA-N 490.526 4.738 0 50 JJAA NC(=O)CSc1nnc(CSCc2ccccc2)n1-c1ccc(Br)cc1Cl 20522903 KEBDILJPNOIYCT-UHFFFAOYSA-N 483.844 4.694 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)sc21 20616180 XESAOBCSYNVARB-UHFFFAOYSA-N 475.283 4.853 0 50 JJAA CC(C)CC(CC(C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1875345690 GFNZYAVMILECDY-UHFFFAOYSA-N 482.996 4.900 0 50 JJAA O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(C(=O)c2cc(-c3ccccc3)ccc2Cl)CC1 2325871187 AQVWAXVOMNDRCF-UHFFFAOYSA-N 486.963 4.678 0 50 JJAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c(OC)c1 990086 SBDSFKQAHMHJFK-LJAQVGFWSA-N 467.521 4.864 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1142869 XMRBAFWNXSNLPB-UHFFFAOYSA-N 471.387 4.903 0 50 JJAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cn1 1196062 YEQRZSSTNROHOM-UHFFFAOYSA-N 465.756 4.838 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)C(C)C 2840323 HDWPJCCOJXWQEA-UHFFFAOYSA-N 451.548 4.578 0 50 JJAA CCOC(=O)c1sc(NC(=S)Nc2nc3c(s2)C[C@@H](C)CC3)c(C(=O)OCC)c1C 2853161 RUGCWRRQLVRSPF-JTQLQIEISA-N 467.638 4.800 0 50 JJAA CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 2959996 ZQJOAZBVCAQFLB-IBGZPJMESA-N 484.643 4.880 0 50 JJAA O=C(O)COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2977892 CBLMDOMSLOWCKN-HSZRJFAPSA-N 472.526 4.797 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H](C)c2nccs2)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 11973470 HQKIYHKEIYSYIP-ZHRRBRCNSA-N 474.611 4.878 0 50 JJAA CC(=O)Nc1cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc2ncn(CCc3ccccn3)c12 12243363 RHDLGSRHMXNGQS-GMAHTHKFSA-N 471.605 4.745 0 50 JJAA CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 12382972 VUNMQZNUTCECEZ-UHFFFAOYSA-N 450.604 4.805 0 50 JJAA CS(=O)(=O)Nc1cc(CNCc2cccc(Oc3ccccc3)c2)cc(C(=O)N2CCCCC2)c1 43071798 CCBKAZGQWILAID-UHFFFAOYSA-N 493.629 4.766 0 50 JJAA CC(C)(F)C[C@@H](N[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O 146896351 WPRRUCZQBUTYOE-QZTJIDSGSA-N 461.477 4.542 0 50 JJAA Cc1cccc(C)c1OC[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)c1ccccc1 1875335011 OSYNNLWOFNMDHD-IGKIAQTJSA-N 496.611 4.968 0 50 JJAA CCOc1ccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(NCCCOC)o2)cc1 2866644 FILKTPAZDGVZCU-UHFFFAOYSA-N 495.395 4.784 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 2871388 ZOYLQGZNECLZCQ-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA O=C(NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1)c1cccc(Cl)c1 12160253 IHKSFNWIKMJSTM-UHFFFAOYSA-N 453.930 4.677 0 50 JJAA COc1ccccc1CCNC1CCN(c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)CC1 12247021 FLEZWFRLDCFKAU-QFIPXVFZSA-N 457.618 4.987 0 50 JJAA Cn1c(SCC2CCCCC2)nnc1[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 12332178 WCBFGQWTHFMUFM-JOCHJYFZSA-N 488.654 4.889 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCC(C)(C)C)cnc2n1CCc1c[nH]c2ccccc12 14744895 RZFPFHPCMXHHDV-UHFFFAOYSA-N 461.566 4.963 0 50 JJAA CCCc1cc(C(=O)NCc2nc(-c3ccc(NC(=O)c4ccc(COC)o4)cc3)oc2C)no1 14959268 KIVLOLHDNULCJH-UHFFFAOYSA-N 478.505 4.512 0 50 JJAA COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCCc2ccccc21 45796241 FEGKPGYYJWVPHL-SQHAQQRYSA-N 467.569 4.818 0 50 JJAA C[C@H](CCC(=O)N1CCSCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334161981 LINONZLSGKAWTD-SGNAILLMSA-N 477.755 4.969 0 50 JJAA Cc1nn(Cc2ccccc2)c2ncc(NC(=O)[C@H]3CSCN3C(=O)c3ccc(Cl)cc3)cc12 1875255519 RSCGJPRDYBLJFD-JOCHJYFZSA-N 492.004 4.595 0 50 JJAA Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCn4cccc4[C@H]3c3ccccc3)c2)c1 1875334250 HHUZNCFMVAHOIC-AREMUKBSSA-N 471.582 4.843 0 50 JJAA CCOC(=O)c1ccc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 941392 KHBTXQBYDRNIHN-UHFFFAOYSA-N 457.482 4.963 0 50 JJAA CCOc1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 1133269 SRMAZNGHGAVPSX-UHFFFAOYSA-N 452.576 4.532 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1Br 1152108 KFQCCRDOPMSXES-UHFFFAOYSA-N 469.376 4.550 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 1158694 POJCLNKRJCYICS-UHFFFAOYSA-N 455.407 4.633 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3458330 QQRLKVZGWSXFPF-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CCOC(=O)C1(CCOc2ccccc2)CCN(CC2=Cc3cccc(OC)c3OC2)CC1 11955238 GHMHVNDMUJVITG-UHFFFAOYSA-N 451.563 4.585 0 50 JJAA CN(Cc1nccs1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 12002488 WXYIKBHMABMMCW-UHFFFAOYSA-N 484.507 4.954 0 50 JJAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 12037125 SZHXOPXNTHGDJC-QHCPKHFHSA-N 495.627 4.715 0 50 JJAA Cn1c(CCNC(=O)[C@@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)nc2ccccc21 12150939 DOIFYXSQTDYCMQ-NRFANRHFSA-N 485.657 4.658 0 50 JJAA COCc1c(C(=O)N2CCN(c3ccccc3C)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 12338080 QMBDHHRCMPAPGB-UHFFFAOYSA-N 495.623 4.775 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc(-c3ccccc3)cs1)CC2 14744339 RHCKQXUTMGHRJU-UHFFFAOYSA-N 489.645 4.660 0 50 JJAA CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc(C)cc3)CC2=O)cc1 15014153 WTUHMDZQYMGHGL-XMMPIXPASA-N 499.611 4.553 0 50 JJAA FC(F)(F)c1nn(Cc2nn3c(-c4cccs4)nnc3s2)c(C2CC2)c1Br 20606490 WBFJDOKMBKBOEG-UHFFFAOYSA-N 475.319 4.818 0 50 JJAA O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875351514 ZATBOMHLWQQKBB-QGZVFWFLSA-N 493.902 4.520 0 50 JJAA CCOc1ccc(-c2cn(C3CN(C(=O)Nc4ccc(OCC)c(Br)c4)C3)nn2)cc1 1875358188 MPQSFLJBPGBEOU-UHFFFAOYSA-N 486.370 4.594 0 50 JJAA Cc1cccc(-n2cnc3cc(C(=O)N4CCC5(CC4)C[C@@H](N)c4ccccc4O5)ccc32)c1 2325850361 VVGVEQLNMHZYBA-HSZRJFAPSA-N 452.558 4.791 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c(OC)c1 676742 VRWUVSQYRYARSO-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3nc4ccccc4[nH]3)C2)cc1 827815 XMDHLJYIKHRENH-GOSISDBHSA-N 465.307 4.919 0 50 JJAA CCOc1cc(C(=O)Nc2cccc(I)c2)cc(OCC)c1OCC 1121000 MAEXIWRPENGTMB-UHFFFAOYSA-N 455.292 4.740 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4cccc(C)c4)cc3n2)cc1Cl 1166927 IQEZHIUSPJAURJ-UHFFFAOYSA-N 495.992 4.591 0 50 JJAA COC(=O)c1c(NC(=S)Nc2ccc(Br)cc2Cl)sc(C(=O)N(C)C)c1C 2857587 AGNIKFCIOSZODV-UHFFFAOYSA-N 490.832 4.770 0 50 JJAA CCOc1ccccc1C(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1 2865715 VTWDXACUUMBIDM-UHFFFAOYSA-N 476.554 4.940 0 50 JJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1F 2982697 KVHYDPYTYZGDGT-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CC(C)c1ccc(CNCc2cc(NS(C)(=O)=O)cc(C(=O)Nc3ccccc3)c2)cc1 12457061 CMWAKWLZTGZYEW-UHFFFAOYSA-N 451.592 4.724 0 50 JJAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n3C[C@H]2CCCO2)o1 14749701 PGIKKNYOKHTHSD-OXQOHEQNSA-N 482.581 4.754 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccccc3OC)cc12 14750198 BXNPKUVYLLIBNI-PXNSSMCTSA-N 494.592 4.607 0 50 JJAA COc1cc(-c2ccc(I)c(OC)c2)ccc1I 25692303 MQULLHPHVTWUNL-UHFFFAOYSA-N 466.056 4.580 0 50 JJAA O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169755649 MHVDXZVUZZVJKA-UHFFFAOYSA-N 450.848 4.591 0 50 JJAA CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 409415281 YYQFMJYNGQCXMA-DHIUTWEWSA-N 458.562 4.690 0 50 JJAA C[C@@]1(CNC(=O)N2CCC(c3nc4c(s3)CCCC4)CC2)CCN(Cc2ccccc2)C1 1875335549 TVXJURYMMVYCGW-SANMLTNESA-N 452.668 4.823 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Br)c3N2)cc1 659029 UQBODVZFRVOPPM-GJZGRUSLSA-N 499.287 4.838 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H](Sc1ccccc1)c1ccccc1 947794 ZFQPDUGDFQFUFC-HSZRJFAPSA-N 452.601 4.943 0 50 JJAA NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(Br)cc1 1114187 ILPGJSBMECRIAR-UHFFFAOYSA-N 465.756 4.947 0 50 JJAA Cc1cccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1C 1167829 ZOKYKCYVEFRCMH-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA COc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1 1228803 OYWKWGGBVGTECJ-QNGOZBTKSA-N 451.320 4.867 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)sc2c1CCCCC2 1827756 XYCNSMLEVCLKGA-UHFFFAOYSA-N 455.532 4.626 0 50 JJAA biogenic Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1Cl 2146166 MEUYLOLLYGVIKV-UHFFFAOYSA-N 462.284 4.715 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(Cl)c(C(F)(F)F)c1 2845614 SGHFCTUACABXSL-UHFFFAOYSA-N 474.810 4.782 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)sc2c1CCCC2 2849857 CABCYJZSKBBOLT-UHFFFAOYSA-N 469.584 4.889 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(F)cc2)cc1 2881622 WYBOYUGNCNPLMH-UHFFFAOYSA-N 482.455 4.687 0 50 JJAA O=C(Cc1ccc(N2CCC(N3CCC[C@H](C(=O)c4ccccc4)C3)CC2)cc1)NCc1ccccn1 11881197 MLZYXRBODCSFFF-SANMLTNESA-N 496.655 4.504 0 50 JJAA Cc1ccccc1CSc1nnc(CCNC(=O)[C@@H]2CCOC(C)(C)C2)n1-c1ccc(F)cc1 12151740 JWDFIXVIMLTTHP-LJQANCHMSA-N 482.625 4.871 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2 14538966 QCPPRRKAPWZPAL-JOCHJYFZSA-N 487.648 4.839 0 50 JJAA O=C(c1ccc(N2CCC(N[C@H](c3ccncc3)c3ccc(Cl)cc3)CC2)cc1)N1CCOCC1 14990262 SWJVRRWKYSZCNA-MHZLTWQESA-N 491.035 4.555 0 50 JJAA COc1ccc(-c2ccc(C(=O)N3CCOc4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4C3)o2)cc1 14994285 KGNRLICTXFEHBC-BGYRXZFFSA-N 476.573 4.599 0 50 JJAA CCCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2ccsc2)C3)CC1 64006508 PPJRPPQEEJWYQF-DEOSSOPVSA-N 479.671 4.765 0 50 JJAA COC(=O)c1c(C(=O)OC)c(-c2cccc(NC(=O)c3ccsc3Cl)c2)n2c1CCC2 1350385214 DDNVMNIHTYHYKF-UHFFFAOYSA-N 458.923 4.642 0 50 JJAA O=C(/C=C/c1ccccc1)NC1CCN(C(=O)C2CC(c3ccc(OC(F)(F)F)cc3)C2)CC1 1875309194 XFALFFUFJAWZJU-IZZDOVSWSA-N 472.507 4.899 0 50 JJAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 674186 OAXZODKVWYZLHX-UHFFFAOYSA-N 450.969 4.558 0 50 JJAA Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1Cl 935635 IHEZJOBFPZMEJJ-MRXNPFEDSA-N 459.955 4.559 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cccc(C(F)(F)F)c2)cc1 979172 DDWGWBKUHGIOOW-UHFFFAOYSA-N 454.514 4.612 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccs2)cc1 1087516 RQXPUWIRCQXVOX-HXUWFJFHSA-N 486.018 4.941 0 50 JJAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccs1)Nc1ccc(Cl)cc1 1424663 IPHYLQAWDMMINU-IBGZPJMESA-N 457.914 4.907 0 50 JJAA COc1ccc([C@@H]2OC(=O)N(CCc3c[nH]c4ccccc34)[C@@]2(O)c2ccc(OC)cc2)cc1 1426948 QZXITDFYXPCLNO-AHKZPQOWSA-N 458.514 4.766 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc4ccccc34)s2)cc1 2815275 XXGNSVZSUBLGHF-UHFFFAOYSA-N 462.556 4.877 0 50 JJAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)CC3CCCC3)CC2)c1 11998268 FJNCTGWCPOBEHN-RUZDIDTESA-N 456.627 4.554 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCCC[C@H]2CCNC(C)=O)c(F)c1 12709770 AKWQHKRSABAQHC-NRFANRHFSA-N 450.558 4.568 0 50 JJAA C[C@H]1CCC[C@@H](C)N1c1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)s1 13879214 FFQOKNAKJRGJPE-TXEJJXNPSA-N 462.373 4.975 0 50 JJAA aggregator COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccccc3F)c(N3CCCC3)nc2c1 14993618 SJEZDCMHQDQIIM-JOCHJYFZSA-N 463.553 4.804 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3ccc4nsnc4c3)CC2)N(C)C(=O)c2ccco2)c1 14994305 HRZNOQJMOXUASE-RUZDIDTESA-N 490.629 4.888 0 50 JJAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 15821723 FUFMXRORGIBSRB-NVNXTCNLSA-N 453.745 4.829 0 50 JJAA O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1Cc1ccccc1 16361291 RNBHEAOPGMNASH-ZRDIBKRKSA-N 465.294 4.615 0 50 JJAA Cc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c(C)cc1Br 239412355 SPAAWVIATUDGCZ-BVPHUKPHSA-N 491.385 4.876 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257347244 BKPNMUHLOXZELU-QCCGDNOBSA-N 492.653 4.590 0 50 JJAA O=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Cn2ccnc2)c1 1875252131 QTQVKDZEPZZPRH-UHFFFAOYSA-N 465.601 4.502 0 50 JJAA NC(=O)N[C@H](CC(=O)Nc1nnc(Cc2ccc(F)cc2)s1)c1cccc(Oc2ccccc2)c1 1875334113 YOXOPGUCINMROV-OAQYLSRUSA-N 491.548 4.799 0 50 JJAA C[C@]1(C(=O)N2CCC[C@@H](CCn3cc([C@H]4CC5CCC4CC5)nn3)CC2)Cc2ccccc2C(=O)O1 1875343529 MGIRSUMXUMGXOK-XOWMVMFRSA-N 490.648 4.762 0 50 JJAA COC(=O)c1c(NC(=O)COc2ccc(Br)cc2Br)sc2c1CCC2 622365 SDUHHGQCRRDWPN-UHFFFAOYSA-N 489.185 4.566 0 50 JJAA CCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C 679374 VIQYXKVZEXPLFE-UHFFFAOYSA-N 478.431 4.819 0 50 JJAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 861176 CGGKDCONHFXQRO-DEOSSOPVSA-N 458.470 4.579 0 50 JJAA COc1ccc(C(=O)N[C@H](Oc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 1050891 CVQFXHWUHKIJDU-OAHLLOKOSA-N 453.547 4.963 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Cl)N(C(C)=O)c1ccccc1-2 1120176 WDMKGPKVXREXQT-NRFANRHFSA-N 472.954 4.765 0 50 JJAA Cc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2C)nc1-c1ccccc1 1128492 QHSUXWLIGGVHQM-UHFFFAOYSA-N 451.577 4.557 0 50 JJAA CN(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 1219714 CYGGOUJXPONNKN-UHFFFAOYSA-N 463.386 4.847 0 50 JJAA Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 2383847 ZUUMKMYUTRFQTN-KRWDZBQOSA-N 457.559 4.601 0 50 JJAA CCn1cc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)c(C)n1 6392277 JFLCQZGBOCIAIY-UHFFFAOYSA-N 450.340 4.514 0 50 JJAA CCN1C(=O)[C@@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 8612907 UUSWECBWCKDPDI-FQEVSTJZSA-N 474.358 4.841 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1C 8754192 IJAFWWDICGWCSD-UHFFFAOYSA-N 479.023 4.891 0 50 JJAA CC(C)C[C@@]1(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)NC(=O)N(Cc2cccs2)C1=O 12155660 RQPOJMFXAYEOJM-DEOSSOPVSA-N 492.016 4.930 0 50 JJAA COc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)o1 13959904 RVXTXFXGHXJPNO-UHFFFAOYSA-N 474.479 4.844 0 50 JJAA CCOc1cccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1 15000782 QRSDLCDVRMILRO-UHFFFAOYSA-N 473.617 4.918 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)o1 15006638 FCKUEOGLBRZELJ-LVXARBLLSA-N 462.638 4.911 0 50 JJAA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)cc1 15768788 DZNMONHQFQZZQO-OAQYLSRUSA-N 463.873 4.830 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 19939194 WLCBCWOCACIDGZ-LJAQVGFWSA-N 496.659 4.510 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc2ccccc2c1 20534247 KVXDHRRLCBARED-UHFFFAOYSA-N 478.595 4.782 0 50 JJAA C[C@@H](CNC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1ccccc1 23360327 IWZQNSPMKDRBNP-QFIPXVFZSA-N 475.608 4.539 0 50 JJAA CC(C)(C)OC(=O)CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 43463361 IAWSYDYLILBRJM-QFIPXVFZSA-N 453.535 4.880 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101523586 DLAJWQKQRQXWDD-PYKKRCBOSA-N 465.549 4.901 0 50 JJAA O=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 1875326101 AHBFMLIJLFIWPC-FQEVSTJZSA-N 493.416 4.809 0 50 JJAA CC(C)c1cccc(S(=O)(=O)NC(=O)c2ccc(Br)c(C(F)(F)F)c2)c1 1875345415 ZXMIWRPNPXLYJG-UHFFFAOYSA-N 450.276 4.710 0 50 JJAA C[C@@H](COc1ccc(C(C)(C)C)cc1)NC(=O)c1cc([C@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 1875360499 BQXMJWGMZSXKMU-ROUUACIJSA-N 470.614 4.629 0 50 JJAA O=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1I 1202064 RSVVWMGPKMLSKP-HMMYKYKNSA-N 468.294 4.701 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1250258 WXBFRRFEMMSVRR-UHFFFAOYSA-N 496.390 4.831 0 50 JJAA Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 8438206 NBQUDMHJYNADAK-CYBMUJFWSA-N 478.405 4.652 0 50 JJAA Cc1cc(=O)c(C(=O)NCCc2nc3cc(Cl)ccc3[nH]2)c(C2CC2)n1Cc1cccs1 11912068 XYBXUSXCXGUGQG-UHFFFAOYSA-N 466.994 4.646 0 50 JJAA O=C(Nc1ccc(N2CCC(NCc3cccc(-n4cccn4)c3)CC2)cc1)c1ccc2c(c1)OCO2 14887315 NNNPSRIWIKMOGE-UHFFFAOYSA-N 495.583 4.612 0 50 JJAA CCOc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O 16115272 HLJDSZKCULYASX-MFOYZWKCSA-N 491.363 4.537 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@@H](NCc1cccc(F)c1)CC3 19229110 ILZVMQWLEPTQGV-NRFANRHFSA-N 470.573 4.841 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@@H](C)c2nccs2)c(CCc2ccccc2)n1Cc1ccncc1 20352036 XPRBINBZZPWEGA-FQEVSTJZSA-N 472.614 4.675 0 50 JJAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CN(C)[C@H](C)c1ccco1 20449839 SWIIFDWYAJMBNV-MRXNPFEDSA-N 466.563 4.967 0 50 JJAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 20568796 DMUZECHGHRYDBY-LLVKDONJSA-N 459.440 4.941 0 50 JJAA CCN1CCC[C@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccsc1)C2 39358027 CBMZHJDZUYEJHJ-YADARESESA-N 479.671 4.811 0 50 JJAA O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4nccs4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 245255014 DORMNIVSDNEPEU-OAEFGXLBSA-N 481.599 4.939 0 50 JJAA Cc1c(Cl)cccc1NC(=O)C[C@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O 1848443237 ZYJRAEBKPRKRGU-AWEZNQCLSA-N 476.389 4.783 0 50 JJAA O=C1C[C@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(ccc3c(O)c(-c4ccccc4)c(=O)oc23)O1 1857526721 VDQYKFLLPXEBHW-HXUWFJFHSA-N 491.499 4.868 0 50 JJAA Cc1cccc(Cn2cccc(C(=O)OCC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2=O)c1 1875256237 DBIGIRJXZIUURT-UHFFFAOYSA-N 498.501 4.572 0 50 JJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)Nc3ccc4c(c3)NC(=O)C4)c12 1875359139 VVIOBPAJCJZNCM-UHFFFAOYSA-N 452.392 4.964 0 50 JJAA COc1cccc([C@@H](NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c2ccccc2Cl)c1 1875362759 RJTVAHRDAYHCAR-IVCQMTBJSA-N 485.005 4.714 0 50 JJAA COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1 783485 XJDUFYFCPHCUAK-UHFFFAOYSA-N 464.525 4.961 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 2979925 OYRNGLVJCVXIDU-PXLXIMEGSA-N 457.482 4.966 0 50 JJAA O=C1c2cccc(N3CCN([C@@H]4CCc5ccccc5C4)CC3)c2C(=O)N1Cc1ccc(Cl)cc1 11791090 WUNOWGIXMQOWPT-XMMPIXPASA-N 486.015 4.816 0 50 JJAA COc1cc(CC(=O)N2CCC[C@H](c3ncncc3-c3ccccc3Cl)C2)cc(OC)c1OC 11966444 XRYCPNKICYCARK-SFHVURJKSA-N 481.980 4.772 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12038242 DUQGJVRUHAOYGR-VIZCGCQYSA-N 468.597 4.933 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H](C)n2nc(C)cc2C)O3)c1 12453966 ZHNXPURKNAFATD-OXJNMPFZSA-N 469.969 4.518 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2C2CC2)nc1-c1cccs1 12456125 KGRBWKKPSZLAPT-NRFANRHFSA-N 484.629 4.581 0 50 JJAA COc1cc(C[C@@]2(CCC(=O)NCC(c3ccccc3)c3ccccc3)CCC(=O)N2)ccc1F 14879852 RCXJHDANBVGHHF-GDLZYMKVSA-N 474.576 4.754 0 50 JJAA COc1ccc2cc(CN(C(=O)Cn3nc(C)nc3C)C3CC3)c(-c3ccc(Cl)cc3)nc2c1 14986548 FRQKAEDCNCIQOA-UHFFFAOYSA-N 475.980 4.963 0 50 JJAA Cc1nc(N2CCC[C@H](N3CC[C@@H](c4ccccc4Cl)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 15070062 GPVWDBHYSJBPDU-UXHICEINSA-N 499.080 4.844 0 50 JJAA Cn1nc(C(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)Nc1ccccc1C(F)(F)F 20616669 UGMHKVAFXPYZLL-UHFFFAOYSA-N 456.346 4.962 0 50 JJAA Cc1sc(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 169295675 QUUZKMCHPWALIS-AHCXZYCDSA-N 477.966 4.759 0 50 JJAA COc1ccccc1-n1cc(CN2CCC[C@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)cn1 252448881 JREHEUIYLUCZQT-FCHUYYIVSA-N 479.650 4.630 0 50 JJAA COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1OC 253412901 SKQHIZCECUYGSY-GOSISDBHSA-N 458.466 4.927 0 50 JJAA biogenic Cc1ccc2nc([C@@H]3CCCN(C(=O)[C@H]4CCCN4C(=O)c4ccc5ccccc5c4O)C3)[nH]c2c1 436793274 KBECBGJEVQYNHX-CJFMBICVSA-N 482.584 4.741 0 50 JJAA Cc1ccc(-c2nnc(COC(=O)CSCc3ccc(Br)cc3F)o2)cc1 747940204 AFHIQUQVMJKZLY-UHFFFAOYSA-N 451.317 4.923 0 50 JJAA Cn1cc([C@@]2(CNC(=O)N3CCCCC[C@H]3c3ccc(C(F)(F)F)cc3)CCCO2)cn1 1479504741 OTTZXSYONZLKRJ-UNMCSNQZSA-N 450.505 4.772 0 50 JJAA COc1ccc(CCNC(=O)Cc2c(-c3ccc(OC)cc3)oc3cc4c(cc23)OCO4)cc1 1857526564 MCGIQECJNXVOAR-UHFFFAOYSA-N 459.498 4.747 0 50 JJAA COc1ccc(NC(=O)Cc2noc(-c3cccc(-c4noc(CC(C)(C)C)n4)c3)n2)cc1OC 2325776633 FGFGRZLXPOPDNO-UHFFFAOYSA-N 477.521 4.574 0 50 JJAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)c1ccc(F)cc1 1131252 OFMIJFQFVGNMOZ-UHFFFAOYSA-N 452.330 4.667 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2 1159807 VNDMADWAKCPECM-HXUWFJFHSA-N 487.379 4.866 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1220633 ZPPBPXSPPRLLGM-UHFFFAOYSA-N 468.575 4.626 0 50 JJAA CCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1 3000032 JZROKJVCTPFHHG-UHFFFAOYSA-N 457.577 4.743 0 50 JJAA O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1 3131110 RMXKYMGMZOISTL-UHFFFAOYSA-N 459.328 4.529 0 50 JJAA Cc1ccc(-c2nnc(NC3CCCCC3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1 9008541 ODLKHBQYGDYNCL-NRFANRHFSA-N 480.634 4.807 0 50 JJAA COc1cc(C[C@@]2(CCC(=O)NC(C)(C)C34CC5CC(CC(C5)C3)C4)CCC(=O)N2)ccc1F 11782568 FQDCQVNMHBGUQE-JCQZWOIFSA-N 470.629 4.917 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)/C=C/c2ccncc2)O3)c1 11790931 KZIBWXVUJFODQL-SQZHUTIHSA-N 450.922 4.552 0 50 JJAA O=C(CC[C@H]1CCCN(C(=O)CSc2ccccn2)C1)Nc1ccc(C(F)(F)F)cc1 11937380 PDWZTBUDIUFSLZ-MRXNPFEDSA-N 451.514 4.850 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2ccc(SC)cc2)CC3)cc1Cl 12454859 XBLQAYPHIMJTCL-LJQANCHMSA-N 459.011 4.880 0 50 JJAA Cc1c(C(=O)NCCCN2CCCC2=O)sc2ncnc(NCc3cc4ccccc4s3)c12 12509725 OTEFORDSDGJTLQ-UHFFFAOYSA-N 479.631 4.569 0 50 JJAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 14185933 AUWHEOFYMCRHJX-UHFFFAOYSA-N 487.021 4.520 0 50 JJAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NC4CCCCCC4)C3)c2C1=O 39447295 ZDDVWPDNYSEGJQ-ROUUACIJSA-N 480.634 4.556 0 50 JJAA Cc1cc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1Br 169621100 YYECNSNSBQNOTF-QFIPXVFZSA-N 477.362 4.719 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C3CC3)n2)c(C)s1 299781706 DBARWONXRJDMPC-UHFFFAOYSA-N 458.591 4.643 0 50 JJAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1cc(=O)oc3cc(C)c(C)cc13)=C2 824528345 ZQEMKVOKDUSERX-UHFFFAOYSA-N 484.346 4.896 0 50 JJAA biogenic Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 986149 SQPYSPAOTDVCMX-UHFFFAOYSA-N 456.571 4.699 0 50 JJAA CCC12CN(C(=S)Nc3ccccc3)CC(CC)(CN(C(=S)Nc3ccccc3)C1)C2=O 1122663 UGJLQMOUBPEOJP-UHFFFAOYSA-N 466.676 4.774 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4)cc3n2)cc1Cl 1166137 OVESXGSNDMADPK-UHFFFAOYSA-N 451.939 4.518 0 50 JJAA COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1170147 ZODIKGDDYJGZOL-UHFFFAOYSA-N 493.412 4.822 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1 1173222 LINABTHPCQROGX-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA O=C(N/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)N1CCOCC1)c1ccc(Cl)cc1 2319693 OHAAKSJAAXPHMA-QNGOZBTKSA-N 471.340 4.883 0 50 JJAA Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1 2733853 OUMLHNUYRUQJKH-UHFFFAOYSA-N 488.400 4.639 0 50 JJAA CCCOc1ccnc(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](CC)C3)n1 2806295 MRLQMONHSNCXIE-AWEZNQCLSA-N 463.625 4.749 0 50 JJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(Br)ccc2OC(C)C)NC(=S)N1 2819294 XGNPOBWJQRZGID-IBGZPJMESA-N 460.397 4.668 0 50 JJAA CCc1ccc(CNC(=O)[C@H]2CCCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)C2)cc1 8591213 RHCSYDWLFNAWNN-FQEVSTJZSA-N 463.582 4.692 0 50 JJAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)NC1=S 9295987 WARGIBHMQCKNAK-YBEGLDIGSA-N 451.773 4.759 0 50 JJAA O=C(C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1)N1CCCCC1 11791221 BWAUMFXIKQPMHO-UHFFFAOYSA-N 451.611 4.624 0 50 JJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)[C@H]3CC(=O)c5ccccc53)CC4)ccc2s1 11816083 UHPPEBGXSQXNJZ-PMACEKPBSA-N 459.571 4.542 0 50 JJAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c(C)c1C 12149026 CFKAVRKRILMBSN-UHFFFAOYSA-N 494.657 4.731 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 12457243 TWNSWMNKWPISQV-UHFFFAOYSA-N 464.529 4.663 0 50 JJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 15000419 FNBICCPKJRTWIH-SANMLTNESA-N 484.625 4.927 0 50 JJAA CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 16115837 MWRRNXALPRJXBB-JLPGSUDCSA-N 476.529 4.901 0 50 JJAA CCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cl)cc3Cl)n2)ccc1C 16624862 BQJDIIBIFGJAND-UHFFFAOYSA-N 459.333 4.513 0 50 JJAA CC(C)c1ccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)cc1 40450469 AICXZEITBQQYII-UHFFFAOYSA-N 463.397 4.672 0 50 JJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1ccc(C(F)(F)F)cc1 55357745 OIBNBPAZMIXTNP-DVECYGJZSA-N 497.517 4.677 0 50 JJAA O=C1CCc2cc(-c3csc(NC(=O)c4ccc(-n5cnc6ccccc65)nc4)n3)ccc2N1 800728378 MRBIONBLFKRPKV-UHFFFAOYSA-N 466.526 4.681 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H]3CCCc4c3[nH]c3ccc(F)cc43)CCSCC2)o1 1776111893 WFYXSPOWIMAQFI-IBGZPJMESA-N 470.566 4.623 0 50 JJAA Cc1cc(F)c(C(=O)N(C)CC2CCN(C(=O)c3ccccc3-n3cccc3)CC2)c(F)c1 1875325993 JUCVCWCEJPFYEP-UHFFFAOYSA-N 451.517 4.688 0 50 JJAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1049404 KGLKFODFCRJKFA-UHFFFAOYSA-N 482.583 4.758 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2CC)cc1 1129590 WEFKWWCBXMDEDO-HNNXBMFYSA-N 488.013 4.572 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)Cc2cccc(C)c2)cc1 1133380 AQFOJNCKAOMLIB-UHFFFAOYSA-N 487.419 4.896 0 50 JJAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)CCC1CCCCC1)C2 11790113 LLMOGUHANBLMCE-UHFFFAOYSA-N 490.647 4.581 0 50 JJAA Cc1cccc2nc(CCNC(=O)CC[C@@]3(Cc4ccc(-c5ccccc5)cc4)CCC(=O)N3)[nH]c12 12241113 BQQOHQWXEAOTFK-PMERELPUSA-N 480.612 4.869 0 50 JJAA CC[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 12418495 LUFHEYYNYJHBSY-FQEVSTJZSA-N 491.642 4.701 0 50 JJAA Cc1csc(CN(C)[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)n1 14879904 AZRSCMVEAOKDKP-IBGZPJMESA-N 464.660 4.845 0 50 JJAA CC(C)CC[C@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(Cc2ccccn2)C1=O 14881345 IIYOMGRPPNNIRA-XMMPIXPASA-N 489.041 4.576 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(Cl)cc2)c2ccccc2)cc1 16309638 DSPOIKDGDYFEBF-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=O)c1cccc(Cl)c1)OCO3 19758927 TZAILESTECCDJS-FQEVSTJZSA-N 467.953 4.504 0 50 JJAA COc1cccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1 32516028 YKXGESKTTPCINF-IGKIAQTJSA-N 496.026 4.579 0 50 JJAA O=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1 54252180 SHWJNNUJNNYYGG-UHFFFAOYSA-N 483.590 4.697 0 50 JJAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1cccc(Cl)c1 55108565 YGBIUQOWCUMZEW-UHFFFAOYSA-N 461.996 4.537 0 50 JJAA O=C1C[C@H](N(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1 100166982 ZXLNLPQHVVTOCO-NRFANRHFSA-N 451.885 4.845 0 50 JJAA N=C(S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 169683047 IPYVDRZOMIZEKU-PKTZIBPZSA-N 498.564 4.536 0 50 JJAA CCn1c(S[C@H](C(N)=O)c2cccc(Br)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 2325853421 OZCOTHBRDLRPEG-GTNSWQLSSA-N 492.464 4.684 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 866929 SYCZMCVQEFVAHG-QMTHXVAHSA-N 454.792 4.771 0 50 JJAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)sc2c1CCCC2 999637 JYIBEYBATQIBBB-RHSMWYFYSA-N 489.523 4.835 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(Cl)cc2)cc1OC 1072747 SSJFSVFRAKYKDN-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl 1173276 XAVXMVPHOCJBKH-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3n2)cc1 1175520 IPAQHSRSSQFIAP-UHFFFAOYSA-N 471.542 4.919 0 50 JJAA CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(I)c1OCC 2850224 PRWMKZBEEDLECF-SXGWCWSVSA-N 481.261 4.572 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(Br)o1 2850387 BGJCBBLIAGPFGZ-UHFFFAOYSA-N 455.717 4.749 0 50 JJAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1sc2c(c1C(=O)OC)CCCCCC2 2858767 KVYYEQWIYXHMSA-UHFFFAOYSA-N 492.619 4.806 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 2979126 VHQWOLYLWJXBHN-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CN1C(=O)C[C@](CC(=O)N2CCC[C@@H](c3ccccc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12207073 HOGHEDRCSMNOSS-RNAHPLFWSA-N 466.581 4.776 0 50 JJAA CC[C@H]1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12244640 HSWKOAKVRWVWFH-DEOSSOPVSA-N 492.664 4.733 0 50 JJAA C[C@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14883400 KZPYNMBURYZDBI-OAQYLSRUSA-N 472.585 4.992 0 50 JJAA O=C(C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCC(c1ccccc1)c1ccccc1)c1ccccc1 14995076 ZHPMESVZIKLTBS-MHZLTWQESA-N 480.608 4.836 0 50 JJAA CCOc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 15836191 ROXOQGZOEFFTBY-UHFFFAOYSA-N 492.641 4.762 0 50 JJAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCC(c2[nH]ncc2-c2cccc(C(F)(F)F)c2)CC1 102661491 GPQFOEKOIXVJIS-HXUWFJFHSA-N 498.505 4.936 0 50 JJAA Cc1ccc(-c2cc(N3CCCN(C(=O)[C@@H](C)Oc4cccc(Cl)c4)CC3)[nH]n2)cc1C 169753141 FAGBPBSWCWQPPE-LJQANCHMSA-N 452.986 4.853 0 50 JJAA C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1)c1ccccc1 169774488 GMDJPIWESFLFBS-KOSHJBKYSA-N 493.007 4.538 0 50 JJAA COC(=O)[C@@]1(c2ccccc2)N[C@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549902 HAOYILUZYVJOQC-BILGYAHESA-N 495.362 4.512 0 50 JJAA Cc1cc(=O)oc2cc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)c(Cl)cc12 230277433 GOWOSOWXNODCBF-BSDPGIKFSA-N 483.008 4.555 0 50 JJAA O=C(NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)CC1)OCc1ccccc1 238899383 GCSQBSVMUVVSSS-KESTWPANSA-N 475.541 4.920 0 50 JJAA O=C(NC[C@H](c1cccs1)N1CCOCC1)[C@@H]1CC=CC[C@H]1c1nc2ccccc2s1 247466463 CRYLBPAKQDOATN-QWFCFKBJSA-N 453.633 4.597 0 50 JJAA O=C(c1cn2cc(C(F)(F)F)cc(Cl)c2n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 263640018 SZQIVQHJWSLISJ-UHFFFAOYSA-N 476.808 4.988 0 50 JJAA Cc1ccccc1[C@@H](NC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)c1ccncc1 299789366 YIIHLSUBJFXTBL-SVBPBHIXSA-N 461.993 4.921 0 50 JJAA Cc1nc(-c2cccc(C(=O)N3CCCOc4cccc(c4)CC[C@@H]4CCCCN4CC3)c2)no1 1857698638 BFYBVHQLJYYDBR-VWLOTQADSA-N 474.605 4.757 0 50 JJAA O=C(c1cc(-c2ccccn2)[nH]n1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857704907 KPILDFDLPRVTHN-QHCPKHFHSA-N 473.621 4.574 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)N[C@H]3CCCC[C@@H]3Cc3ccccc3)CC2)cc1F 1875342482 UBJIYYFPWHGNTL-RSXGOPAZSA-N 465.613 4.973 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 786452 UFGCUDBVLGJGFS-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 1187152 YJZWFAUBCAEVNE-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COc1ccc(-c2cc(=O)[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2)cc1 2841744 IOTNIUNXEOVLJW-UHFFFAOYSA-N 459.527 4.969 0 50 JJAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2)cc1Cl 2886249 GQLCKAIAEPAPPZ-UHFFFAOYSA-N 472.994 4.529 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2)CC1 4120509 DEGLUMYYEORASE-UHFFFAOYSA-N 450.366 4.703 0 50 JJAA COc1cc(OC)c(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)c(OC)c1 11839192 MJCBVZYQJVHTQS-VWLOTQADSA-N 463.574 4.773 0 50 JJAA COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)[C@H]2CCCO2)cc1 12243274 MQKCQEBDRQHODR-RUZDIDTESA-N 479.646 4.702 0 50 JJAA Fc1ccc(CSc2nnc(C3CCN(Cc4cccnc4)CC3)n2C[C@@H]2CCCO2)cc1 12247126 IIEODVKUYIYMSS-QHCPKHFHSA-N 467.614 4.663 0 50 JJAA CC(=O)c1[nH]c(C)c(C(=O)N2CCc3c(cc(-c4csc5ccccc45)c(=O)n3C)C2)c1C 14743571 FISMVSZBAKZLGU-UHFFFAOYSA-N 459.571 4.613 0 50 JJAA O=C1N[C@@](Cc2ccccc2Cl)(C2CCN(Cc3cc4ccccc4[nH]3)CC2)C(=O)N1CC1CC1 20599753 DTWSIHDDTMBNRX-NDEPHWFRSA-N 491.035 4.977 0 50 JJAA CC(C)C[C@@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 252483196 DWZMGEMESSTJMH-HSZRJFAPSA-N 459.594 4.747 0 50 JJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)ccc21 920812701 QXASIWVCMAJVAQ-MHZLTWQESA-N 480.564 4.582 0 50 JJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3ccccn3)ccc2c1 1776111680 LBYBEGTYNRHYRC-UHFFFAOYSA-N 454.482 4.777 0 50 JJAA CN1CCO[C@@H]([C@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)c2ccc(Cl)cc2)C1 1875325609 QPMKHFNHFGKHNT-DHIUTWEWSA-N 477.952 4.737 0 50 JJAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ncc2[nH]ccc2c1Br 2325842436 YELHVAIIOYAULR-UHFFFAOYSA-N 459.163 4.506 0 50 JJAA CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(Cl)cc1 1057960 FFXUTAFGESMBMP-UHFFFAOYSA-N 466.954 4.507 0 50 JJAA Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 1079564 LRLOKMKOGSXZTA-UHFFFAOYSA-N 468.575 4.739 0 50 JJAA O=C1OCC2=C1[C@@H](c1cccc(Br)c1)CC(=O)N2c1cccc(C(F)(F)F)c1 1429582 DBNBKBCSYUZEJT-OAHLLOKOSA-N 452.226 4.799 0 50 JJAA CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2865741 XEQWDGQZYWKTIE-RUZDIDTESA-N 455.510 4.988 0 50 JJAA Cc1cccc(CSCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 2993007 VAZOBIWUZKZSQA-UHFFFAOYSA-N 468.644 4.624 0 50 JJAA CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)cc3Cl)CC2)cc1 4122904 ZEOKAQIUDMFFQS-UHFFFAOYSA-N 478.980 4.739 0 50 JJAA Cc1nc([C@@H](C)NC2CCN(c3ccc(CC(=O)NCCc4cccc(F)c4)cc3)CC2)cs1 12151802 SBHSJTSNRASLCK-LJQANCHMSA-N 480.653 4.812 0 50 JJAA COc1cc2c(cc1NC(=O)Cn1nc(C)c(I)c1C)oc1ccccc12 12372167 OTWZGBWZKDQZHO-UHFFFAOYSA-N 475.286 4.651 0 50 JJAA CSc1ccc2cc(CNCCc3cccc(Cl)c3)c(N3CCN(C(C)=O)CC3)nc2c1 14974214 OAHKHHMYCKVHBC-UHFFFAOYSA-N 469.054 4.611 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16248342 NCQVZOYLWWSDKY-UHFFFAOYSA-N 456.583 4.698 0 50 JJAA Cc1ccccc1CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16362660 SDRHDLZRALOTLN-UHFFFAOYSA-N 466.647 4.545 0 50 JJAA CCOc1cc(-c2noc(CCC(=O)Nc3ccccc3C)n2)cc(Br)c1OC 16474943 DGEGZKYDSJWTLW-UHFFFAOYSA-N 460.328 4.786 0 50 JJAA Cc1ccc2c(CN3CCN(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc(=O)oc2c1 22752910 JHJWCPYUNRSIHI-UHFFFAOYSA-N 493.913 4.530 0 50 JJAA biogenic,in-vitro CN(CC[C@H]1CCCCO1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 67726436 NVPWLQKNSKYGLK-RUZDIDTESA-N 450.623 4.804 0 50 JJAA Cc1ccc(Cl)cc1N1CC[C@H](CNC(=O)Nc2ccc(-n3cncn3)c(C(F)(F)F)c2)C1 1875252979 OQYCTMVZTAQYDA-OAHLLOKOSA-N 478.906 4.896 0 50 JJAA COc1ccnc(N2CCN(C(=O)Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3C)CC2)c1 1875323292 DHOYDTNUBOWVKE-UHFFFAOYSA-N 479.968 4.658 0 50 JJAA C[C@H](c1ccc(F)cc1)N1CC[C@H](NC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 1875351765 HVLZBFDCQUXXLP-IBVKSMDESA-N 497.574 4.840 0 50 JJAA Cc1cnc(O)n1-c1cccc(-c2noc(-c3ccc(-n4cc(Br)cn4)cc3)n2)c1 1875352604 MVTZSUCZPUUHEO-UHFFFAOYSA-N 463.295 4.552 0 50 JJAA O=C(Nc1cccc(-c2noc([C@H]3CCCO3)n2)c1)Nc1ccc2nc(N3CCOCC3)sc2c1 1875359154 WLFUGAZBEHCKKT-LJQANCHMSA-N 492.561 4.678 0 50 JJAA O=C(NC1CCCC1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647453 NCWWZKXUFBKWLS-HOTGVXAUSA-N 457.294 4.978 0 50 JJAA Cn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3)nc21 708739 GNCXVQRQHVCGGR-UHFFFAOYSA-N 462.760 4.663 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 972673 BWDIJORYIZGDAG-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 1154536 CYDHDINXJKVWGW-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)OC(=O)c2c3c(nc4ccccc24)CCCC3)nc1C 2745905 XLAAACVVZRHGJU-LJQANCHMSA-N 481.574 4.629 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867819 ZHTCVGLPYGSUMQ-UHFFFAOYSA-N 492.988 4.987 0 50 JJAA CCOc1ccc(Br)c([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1 2878316 YUVDYYHTWQVTFW-HXUWFJFHSA-N 487.379 4.866 0 50 JJAA Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc(Br)cc3C(=O)O)c2)c1 9694287 XXSBFECLLWTXMS-UHFFFAOYSA-N 453.292 4.960 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(OC)c1OCc1ccccc1 9934421 XNRURTZXBRNRLG-VWLOTQADSA-N 497.555 4.802 0 50 JJAA COc1cc2nc(CN3CCCC[C@H]3c3nccs3)nc(N3CCCCC3)c2cc1OC 11974174 CCVXPLPSFRGZSW-IBGZPJMESA-N 453.612 4.821 0 50 JJAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1C 12055100 XFVAAYGCDPKABI-AREMUKBSSA-N 474.649 4.641 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1sccc1C)C2 12164398 ZSXDXURRFUFXIT-UHFFFAOYSA-N 451.617 4.610 0 50 JJAA CC[C@H]1CCCCN1C(=O)[C@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12183128 DEFNCXHRFPQIIP-OLZOCXBDSA-N 463.962 4.724 0 50 JJAA Cc1ccc(CNc2ncnc3sc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4)c(C)c23)o1 12218053 UAXSGEIMBCDJLI-IBGZPJMESA-N 461.591 4.518 0 50 JJAA O=C(NCC1(N2CCCCC2)CCCCC1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 12281008 IECVDSIFJXOGGX-UHFFFAOYSA-N 474.609 4.718 0 50 JJAA COc1ccccc1OCC(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12470142 SUQFPQQZSDDNMO-UHFFFAOYSA-N 496.489 4.965 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2C)cc1 12658713 FVOMPKBNDWTRJS-UHFFFAOYSA-N 476.642 4.980 0 50 JJAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cccc4ccccc24)C3)cc1 14539299 NPVIBFXJVKAXQA-UHFFFAOYSA-N 480.612 4.738 0 50 JJAA COc1ccccc1CCN1C(=O)CC[C@@H]2CN(C(=O)c3[nH]c4ccc(Cl)cc4c3C)CC[C@@H]21 14966990 QFVXDVQJSJECTH-XXBNENTESA-N 480.008 4.834 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccco1 18155668 GIDBELGXGGFGOY-TXFWVUOCSA-N 461.473 4.895 0 50 JJAA aggregator O=C(Nc1cccc(O)c1)C(=O)[C@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1OC(=O)c2ccccc21 100721731 ZPGSJKQHAAINEI-SIKLNZKXSA-N 484.291 4.617 0 50 JJAA C/C(Cl)=C/CON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188309 WHYSOFNAFFTHLZ-ANLCXXPPSA-N 474.382 4.507 0 50 JJAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3cccc(C)c3)CC2=O)cc1 334161356 AIVNADBSZWRFNT-JTHBVZDNSA-N 485.584 4.704 0 50 JJAA COc1cc(NC(C)=O)c(Cl)cc1S(=O)(=O)N(C1CC1)C1CC(c2ccccc2C)C1 1875302684 BUOHGNBZYFVWMD-UHFFFAOYSA-N 462.999 4.715 0 50 JJAA O=C(NC[C@@]1(Cc2ccccc2)C=CCCC1)C(=O)Nc1c(F)ccc(Br)c1F 1875379350 QUUUPUBJQMMUOA-QFIPXVFZSA-N 463.322 4.751 0 50 JJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3cccc(O)c3Cl)C[C@@H]21 1940194963 FRFJWHGAWTXQLZ-VQTJNVASSA-N 494.975 4.583 0 50 JJAA O=C(NC1CCCCC1)[C@H](CCO)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 723944 CBISUTOGMLCAKK-NRFANRHFSA-N 497.686 4.618 0 50 JJAA COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cc1OC 865978 HKBGUOOMAFVVLN-DNVCBOLYSA-N 464.419 4.952 0 50 JJAA CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21 1137190 RCZQZVQVBRGZTP-LFVJCYFKSA-N 488.613 4.607 0 50 JJAA O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCN(c2ccccn2)CC1 1163655 GYVFZIPWEXBRKM-UHFFFAOYSA-N 488.555 4.503 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(OC)cc2OC)c1C 1181899 LSVBSQLSYDEPPX-UHFFFAOYSA-N 486.521 4.894 0 50 JJAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccc2c(c1)OCO2 1753395 WHSRIHHZZIUJPE-UHFFFAOYSA-N 451.982 4.943 0 50 JJAA COc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)F)c(OC)c1 2791487 OPHZXYRDLFQHEA-WMZOPIPTSA-N 484.532 4.800 0 50 JJAA CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2814226 IAOADSKBECUIOS-DEOSSOPVSA-N 455.510 4.790 0 50 JJAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)/C=C/c2cccc(Cl)c2)O3)cc1 11977707 TURIMNGQXLMBFG-GLOIGSRVSA-N 467.974 4.544 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(F)c(F)c2)CC3)c1 12190728 YMMRDLVJYFYCNJ-XMMPIXPASA-N 481.591 4.749 0 50 JJAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(CC(c3ccccc3)c3ccccc3)CC2)C1=O 14742391 GOUFKAXCQLPTAX-UHFFFAOYSA-N 497.639 4.764 0 50 JJAA CSc1sc(SC)c(CN2C(=O)c3ccccc3C2=O)c1CN1C(=O)c2ccccc2C1=O 15635852 YCEWOWDWVWMJCC-UHFFFAOYSA-N 494.619 4.784 0 50 JJAA COCCN1CC[C@@H](CN(C)C2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)C1 20109482 PSGOBEGPUBIASJ-SANMLTNESA-N 492.708 4.517 0 50 JJAA COCC(=O)N(CCC1=CCCCC1)Cc1cc2ccc(SC)cc2nc1N1CCC(O)CC1 20781123 QWKOIYGKIHJTNB-UHFFFAOYSA-N 483.678 4.783 0 50 JJAA COc1ccc2c(c1)C1=C([C@H](c3ccc(OC)c(OC)c3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 25784075 DAAXVBZELHFENA-FTJBHMTQSA-N 486.503 4.656 0 50 JJAA CS(=O)(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618461 KOYDDPVSIJYANY-HXUWFJFHSA-N 454.602 4.773 0 50 JJAA COc1cccc(OC)c1[C@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1ccccc1C 408525637 MJSHAGQGRKHNSE-OAQYLSRUSA-N 450.560 4.861 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)N[C@@H]3CCCC[C@@H]3Cc3ccccc3)CC2)cc1F 1875342480 UBJIYYFPWHGNTL-AOYPEHQESA-N 465.613 4.973 0 50 JJAA C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1 1875362082 QAKMCVDPWZLUJZ-QGZVFWFLSA-N 495.004 4.673 0 50 JJAA C[C@H](OC(=O)Cc1cc2nc[nH]c2cc1Br)c1nc(Cc2ccc(Cl)cc2)no1 2325824007 LRKHSJJPYWGOIS-NSHDSACASA-N 475.730 4.800 0 50 JJAA O=C(OCc1ncc(-c2ccc(Br)cc2)o1)c1nc(-c2ccccc2)n2c1COCC2 2325862125 JYYOKSFQBRXCFW-UHFFFAOYSA-N 480.318 4.855 0 50 JJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(OCc2ccccc2)c1 627502 SKVQSDPMUGLOMH-UHFFFAOYSA-N 465.546 4.635 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccccc2F)cc1 857956 GAWFZRFSMRDQBP-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)ccc1Cl 1057909 ITNCENQIRZRBNL-UHFFFAOYSA-N 494.960 4.811 0 50 JJAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 1178461 FSKOETGGNPORDP-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4cc(C)cc(C)c4)cc3)cc2C1=O 2846564 IWJYVMMRJCJJJU-UHFFFAOYSA-N 458.514 4.981 0 50 JJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C(C)(C)C)cc3n2)c(C)c1 2880234 LEPDLSBZXJBRTN-UHFFFAOYSA-N 452.628 4.743 0 50 JJAA COc1cc(C(c2c(O)n[nH]c2C)c2c(O)n[nH]c2C)ccc1OCc1ccccc1Cl 8854885 NKXJYXPDJWZEOS-UHFFFAOYSA-N 454.914 4.582 0 50 JJAA O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1 11997911 FZZSRDRZTLHFMY-RSDZZNSJSA-N 470.613 4.942 0 50 JJAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)c(OC)c1 12035432 KBDIXYMKIGXCSR-MUUNZHRXSA-N 476.665 4.701 0 50 JJAA COc1ccc(-n2c(CNC(=O)/C=C/c3cccs3)nnc2SCc2ccccc2)cc1 12243172 PXHQMAKKQMTKLI-BUHFOSPRSA-N 462.600 4.959 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3cccc(C)c3)cc12 14750394 RWUPYWNXLCPOSZ-WIYYLYMNSA-N 478.593 4.907 0 50 JJAA O=C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CCN1Cc1ccccc1C(F)(F)F 14978663 VJCQADALKUBYQT-UHFFFAOYSA-N 459.512 4.570 0 50 JJAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Br)cc2)c1 15767943 FVECFHBURQNWQN-KGENOOAVSA-N 479.330 4.645 0 50 JJAA CCOc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 15821535 ACCXJUPVJXMYKQ-UHFFFAOYSA-N 498.670 4.639 0 50 JJAA O=S(=O)(Nc1cc2c(c3ccccc13)O[C@@]1(N3CCOCC3)CCCC[C@@H]21)c1ccccc1 19774768 HFLXQNRSNZOBAL-OZXSUGGESA-N 464.587 4.719 0 50 JJAA c1ccc([C@H]2CN(c3nc(N4CCO[C@@H](c5ccccc5)C4)c4ccccc4n3)CCO2)cc1 206324662 QGWIAKHWAMOQJI-CLJLJLNGSA-N 452.558 4.786 0 50 JJAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 227067519 MWHNCJZHYQZQHH-KIHHCIJBSA-N 454.913 4.738 0 50 JJAA COC(=O)CN1C(c2cc(OC)c(OC)cc2OC)=Nc2cc(C)ccc2[C@@H]1c1ccccc1 253432497 KTZYBAYCOAJWPH-SANMLTNESA-N 460.530 4.677 0 50 JJAA COCCCNC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334161781 IGENMVDLKGZRKB-MSIJBJRPSA-N 463.703 4.546 0 50 JJAA Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3Cc4ccccc4C[C@H]3CN)cc12 1875342203 CZDNPAMVQFXYEP-IBGZPJMESA-N 450.995 4.634 0 50 JJAA O=C(N[C@@H](Cc1ncc[nH]1)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861396 OOEIDMSBBVPKFP-MHZLTWQESA-N 499.578 4.979 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cncc(Br)c1 977561 WSBINCOGMBBMCL-UHFFFAOYSA-N 453.793 4.615 0 50 JJAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)c1 1127238 VJMAHDZVBZXUIG-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 1160948 SOZWRAKEGIJFAA-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1170950 XCPVEFPIHLHARR-QGZVFWFLSA-N 458.798 4.610 0 50 JJAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1420962 HTRDBUWGPIPGQM-LOSJGSFVSA-N 495.959 4.717 0 50 JJAA CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 2084501 KPEJOLMCLSJGBL-UHFFFAOYSA-N 461.669 4.971 0 50 JJAA CCCCCCOC(=O)/C=C/c1c(C)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O 2268042 JDXAPCRNQXVAPA-ISLYRVAYSA-N 460.574 4.552 0 50 JJAA Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3ccc(C(F)(F)F)n3)s2)n1 2809673 HAZBYBNGELBVJX-UHFFFAOYSA-N 457.844 4.583 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 2836528 DBNFEHSWYPHFCB-UHFFFAOYSA-N 470.978 4.681 0 50 JJAA O=S(=O)(c1ccc(F)cc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12135763 HBLIZPMFUUXGPT-JOCHJYFZSA-N 475.607 4.879 0 50 JJAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nc(-c4ccccc4)cs3)CC2)C1=O 14732208 XKVQZHNFMWJEDG-UHFFFAOYSA-N 474.630 4.672 0 50 JJAA Cc1ccccc1Cc1nc2cccnc2n1C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 14997246 PMLZWMHUUHFOOH-UHFFFAOYSA-N 482.584 4.856 0 50 JJAA C[C@]1(C(=O)c2ccc(Br)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NCc1ccccc1 101922698 IKQJSVUDUFHUBP-RMUDUWAUSA-N 490.353 4.657 0 50 JJAA CN1C[C@H](c2ccccc2Br)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 247962243 FIHWJNJCWJJMIF-JSRBVGTNSA-N 489.369 4.587 0 50 JJAA CCCCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 1775967700 XLWSZPJPYNXHPW-UHFFFAOYSA-N 457.423 4.992 0 50 JJAA CN(C)C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861461 QKYKLFYUYBWHAX-HHHXNRCGSA-N 476.584 4.574 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Br)c3N2)cc1 659031 UQBODVZFRVOPPM-HUUCEWRRSA-N 499.287 4.838 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(F)c(F)cc2Cl)sc(C(=O)N(CC)CC)c1C 672133 QJPXRZLDCAENPR-UHFFFAOYSA-N 458.914 4.899 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 1194379 HLARWQBJKCFLCY-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 2258333 PEWWKXMOYIGNDJ-UHFFFAOYSA-N 459.571 4.996 0 50 JJAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)c1 2850823 SHBUXZDOSPSMSJ-UHFFFAOYSA-N 485.613 4.853 0 50 JJAA CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1 2862015 LSLGLSVLOXWNCW-UHFFFAOYSA-N 463.394 4.587 0 50 JJAA O=C(CCNC(=O)OCc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 2998265 RABTVESTSYWUPD-UHFFFAOYSA-N 461.445 4.821 0 50 JJAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3ccc(CN4CCCCC4)cc3)O2)CC1 11841414 ZFXTVPGILYUKMU-MHZLTWQESA-N 491.676 4.625 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@H]4CCOC(C)(C)C4)c3C3CC3)n2)c(C)s1 11971913 YXWRNDYVXLVACG-KRWDZBQOSA-N 451.596 4.572 0 50 JJAA C[C@H](NC1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1)c1cccc2ccccc12 12098925 UEPDPMGAXUFGNO-QFIPXVFZSA-N 471.645 4.685 0 50 JJAA COc1ccc(-c2cc(C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)c3ccccc3n2)cc1 12390444 NZAGUFCDUNKJJJ-FQEVSTJZSA-N 463.541 4.973 0 50 JJAA O=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)Nc1cccnc1Cl 14192657 ZCKRUWNBCYVRLG-UHFFFAOYSA-N 483.808 4.653 0 50 JJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1cccc(-n2cccn2)c1)CC3 20453330 KKYFVBXSSYEAEV-HSZRJFAPSA-N 495.652 4.924 0 50 JJAA CC(C)N(CC[C@@](CCN1CCCCC1)(C(N)=O)c1ccccc1Br)C(C)C 40465247 XVTIFYNWGDEFKM-HSZRJFAPSA-N 452.481 4.557 0 50 JJAA C[C@H](NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(S(C)(=O)=O)cc1 2325853560 UWVQZMMKMIVBNC-FQEVSTJZSA-N 462.615 4.730 0 50 JJAA CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccc(C)cc3)ncn2c1C(=O)c1ccccc1 633244 CIHTXIIJZYNJGH-UHFFFAOYSA-N 456.498 4.894 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCCc1ccccc1 711957 JVIGVQHPYOQWID-UHFFFAOYSA-N 475.639 4.777 0 50 JJAA CCc1c(C)sc(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)c1C(=O)OC 721293 DCEOCQXIXZDLEN-UHFFFAOYSA-N 458.380 4.661 0 50 JJAA O=C(CNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 831839 UOZBBLJXCYMRJT-UHFFFAOYSA-N 467.319 4.545 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2OC)cc1 1119835 NRSISJKPAYBLOB-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1174480 RXGJVPNMVLXFMF-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)Nc1cccc(Cl)c1C 2529433 ROPHCAQBQHKCLX-UHFFFAOYSA-N 450.878 4.880 0 50 JJAA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccccc1OC(C)C 2845217 SBFFPPJOVCZTHE-UHFFFAOYSA-N 469.965 4.883 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2 2915865 DQHIMURXEAHQOP-NRFANRHFSA-N 454.552 4.960 0 50 JJAA O=C(CCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O)NCc1ccccc1 2973552 QDPVAICDBTWINB-UHFFFAOYSA-N 489.572 4.607 0 50 JJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(CC3CCCCC3)C2)cc1 11789884 HDGPZUQMGOFGDW-RPBOFIJWSA-N 478.662 4.775 0 50 JJAA CC[C@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 11969457 HMCFJWCVEWQVQP-DOTOQJQBSA-N 496.658 4.627 0 50 JJAA Cc1nonc1CN(C)Cc1cccc(O[C@H](C)CNC(=O)c2[nH]c3ccc(Cl)cc3c2C)c1 12034459 RKWGLQLXFJWCNH-OAHLLOKOSA-N 481.984 4.650 0 50 JJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 12468138 FKBPOGVJNZOGIZ-OCCSQVGLSA-N 472.924 4.539 0 50 JJAA COc1ccc(CNC(=O)C2CCN(Cc3ccc(OCc4ccccc4)c(OC)c3)CC2)cc1 13940337 QXTDLYLECMZIMC-UHFFFAOYSA-N 474.601 4.811 0 50 JJAA COCc1ccc(CNc2cnc3c(c2)c(NC(=O)C2CC2)c(C(=O)OC)n3Cc2ccccc2)o1 14744207 SULBCYJNNQGHTN-UHFFFAOYSA-N 488.544 4.571 0 50 JJAA O=C(N[C@@H](c1ccccc1)c1ccncc1)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 14881837 RIPLGHXVBUBZKS-SANMLTNESA-N 484.600 4.504 0 50 JJAA COc1cccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170614173 GTUHYTNKQKIEHC-IBGZPJMESA-N 451.910 4.748 0 50 JJAA CC1(C)[C@@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]21 257359037 YAMYKMZVEBXQTC-MOTFRZFTSA-N 480.651 4.540 0 50 JJAA Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)NC[C@](C)(O)c3ccc(F)cc3)cc2Cl)n1 1875327300 USRUJNIXBUWFQL-FYSMJZIKSA-N 487.963 4.521 0 50 JJAA CC[C@H](C)c1ccc(-c2csc(NC(=O)C[C@@H]3CS(=O)(=O)c4ccccc4O3)n2)cc1 1875354410 GXBXOWBLABKWHW-MAUKXSAKSA-N 456.589 4.887 0 50 JJAA COc1ccc(-c2oc3c(c2CC(=O)NCCc2ccc(O)cc2)c(=O)oc2ccccc23)cc1 2049252104 UJKWTHVGQKDZOW-UHFFFAOYSA-N 469.493 4.822 0 50 JJAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1[C@H](C(=O)OC)CC2 643695 DNNHQNXRPUNTJK-GFCCVEGCSA-N 474.922 4.607 0 50 JJAA CCCOc1ccc(/C=c2/sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OCC 2374352 YQDNWMISUDCUNQ-KGENOOAVSA-N 461.543 4.608 0 50 JJAA O=C(Cc1ccccc1)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 2667203 HAVJKVLJDZOEKX-OAHLLOKOSA-N 483.564 4.758 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=S)N[C@@H]2CCCc3ccccc32)c(C(=O)OC)c1C 2857286 ZYNRPWMXUDBRGV-QGZVFWFLSA-N 459.637 4.689 0 50 JJAA CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3C)cc12 2858565 NJKYLWKLSSVJIZ-UHFFFAOYSA-N 496.516 4.796 0 50 JJAA CN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 8935145 ZOSNNCLJTBFVKC-RGEXLXHISA-N 458.315 4.665 0 50 JJAA C[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 9215688 HLEJMAMGRXTQLV-SARCBJGXSA-N 456.586 4.615 0 50 JJAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2cc(=O)oc4cc(C)ccc24)CC3)c1 12050755 UGVHVJWRXXESFK-HSZRJFAPSA-N 458.558 4.528 0 50 JJAA Cc1nnc([C@H](C)NC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)[nH]1 12185384 GRZUWDGDJRKGIK-FQEVSTJZSA-N 460.626 4.784 0 50 JJAA CC[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 12418498 LUFHEYYNYJHBSY-HXUWFJFHSA-N 491.642 4.701 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCCc3ccccc3)cnc2n1CC(C)C 14745819 AFIDWLXHCOGMIN-UHFFFAOYSA-N 460.534 4.979 0 50 JJAA Cc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 16447639 MUVUCQQISRMPEV-UHFFFAOYSA-N 458.967 4.632 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@](C)(CNC[C@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[C@H](F)C1 95630461 SHVNBRXOPBRFCM-LYWNTADJSA-N 475.621 4.546 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 239009585 AWSNXVFXFIVLKR-FNWGZNAISA-N 454.309 4.770 0 50 JJAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1 239347142 MEOYCUVGZUTVGI-VAMGGRTRSA-N 475.376 4.666 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)O[C@@]4(C)[C@@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@H]([C@@H]1CC[C@H](C)CO1)[C@H]5C 257347953 ZVWYYOFKTBRFSC-YOCZLFANSA-N 488.665 4.921 0 50 JJAA COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2C)c(OC)c1 408525648 NWUCPESDBHGOMJ-JOCHJYFZSA-N 496.585 4.569 0 50 JJAA CN(CCCn1c(-c2cnn(-c3ccccc3)c2)nnc1N1CCCC(C)(C)C1)CC(F)(F)F 1767325669 HYTGKSKKWVLZRV-UHFFFAOYSA-N 475.563 4.641 0 50 JJAA C[C@H](Cc1cccc(O)c1)NC(=O)N1CCN(c2ccc(Br)cc2C(F)(F)F)CC1 1875342164 ATAOZZTTWVMQCI-CQSZACIVSA-N 486.332 4.636 0 50 JJAA O=C(NCc1ccccc1F)C1(c2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)CC1 2325819479 GEGFMVTWNSNTJA-DLBZAZTESA-N 456.315 4.590 0 50 JJAA C[C@H](O)c1ccc(CNC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1 2325861299 LUTCVINKBQBGPI-IBGZPJMESA-N 463.541 4.525 0 50 JJAA COC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861501 RVBUBBKHBPBNRA-HHHXNRCGSA-N 463.541 4.659 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1 1141526 CEHQSPPMRQTXPD-UHFFFAOYSA-N 459.365 4.835 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)sc2c1[C@@H](C(=O)OC)CC2 1787255 HIMCBEMZESJBIJ-BEFAXECRSA-N 479.554 4.811 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(C)cc2)cc1 2085316 ZAUHREOFGPRVPF-UHFFFAOYSA-N 466.694 4.560 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 8429999 BFZRBLJVHFRZJD-UHFFFAOYSA-N 494.613 4.894 0 50 JJAA Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c(C)n1C 8608234 XWQOALOBIKNYDR-UHFFFAOYSA-N 459.656 4.503 0 50 JJAA COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1OC 8827425 PGUXKXLVGNFSNN-GOSISDBHSA-N 499.342 4.779 0 50 JJAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 12028004 FFMSYRMIAPXPDB-IBGZPJMESA-N 470.480 4.697 0 50 JJAA COc1ccc(-n2c(CCNC(=O)c3csc(C)n3)nnc2SCC2CCCCC2)cc1 12152371 VKISUIPDOHDCDD-UHFFFAOYSA-N 471.652 4.686 0 50 JJAA COc1cc(OC)c2c([C@@H]3CC(=O)Oc4c3c(=O)n(C)c3ccccc43)cn(Cc3ccccc3)c2c1 12428098 JRXHDWHSPWFJKQ-NRFANRHFSA-N 494.547 5.000 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1OC 13616265 MBMCTHRJTSVSOJ-SXOMAYOGSA-N 498.539 4.525 0 50 JJAA Cc1cc2nc(CNC(=O)CC[C@@]3(Cc4cccc5ccccc45)CCC(=O)N3)[nH]c2cc1C 14882197 BMMCXZJJPPXDKM-NDEPHWFRSA-N 454.574 4.621 0 50 JJAA COc1ccc(C2(C(=O)NCc3nnc(SCc4ccncc4)n3CC(C)C)CCCC2)cc1 14989498 UIJBSKHWZTWDAW-UHFFFAOYSA-N 479.650 4.758 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)c(CCc2ccccc2)n1Cc1ccncc1 15005444 QVTRXEOFHSANFY-OAQYLSRUSA-N 491.595 4.753 0 50 JJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)C(C)C)cc1 20149546 HWFXKYDNFMQOJF-UHFFFAOYSA-N 451.567 4.511 0 50 JJAA CCn1nc(C)cc1C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 20271970 MVNKPYSANXGOLZ-HSZRJFAPSA-N 482.625 4.648 0 50 JJAA Cc1ccc(N2CCN(C[C@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1 20293871 WXMQGSILTUSWHJ-VWLOTQADSA-N 479.020 4.750 0 50 JJAA C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229300663 YQPUMMSSOJFXOE-POSZSDEYSA-N 478.058 4.650 0 50 JJAA C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 230003984 WDTZFZJJDQXBPE-GMXVVIOVSA-N 461.440 4.794 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 239331289 KKTSAQMJSJALQX-GSDHBNRESA-N 450.494 4.900 0 50 JJAA C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@@H]21 245309327 CBLUXPRLQMCWKL-HQFBCKHPSA-N 454.551 4.703 0 50 JJAA Cc1ccc(-c2nnn(CC(=O)N3N=C4/C(=C\c5ccco5)CCC[C@@H]4[C@H]3c3ccco3)n2)cc1 253395189 QIGIAVLEJZRLHD-JKTGYPIYSA-N 468.517 4.658 0 50 JJAA N=c1[nH]oc2cc(CNC(=O)N3CCC[C@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)ccc12 1875302629 ZNMNUQKLAAIQSS-XMMPIXPASA-N 488.419 4.745 0 50 JJAA CNC(=O)[C@]1(C)CCN(C(=O)NC[C@@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875316401 NUKPHKXLLJXVFK-MHECFPHRSA-N 473.404 4.774 0 50 JJAA COC(=O)[C@@H]1CC[C@H](C2CCCCC2)CN1C(=O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1 1875343662 PWTPSZXLKVZQGC-SFTDATJTSA-N 477.527 4.924 0 50 JJAA O=C(Nc1cnccn1)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1 2325731837 QXKDPHKYYHEJHZ-UHFFFAOYSA-N 480.933 4.975 0 50 JJAA CCN(CC)CCOc1cccc(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c1 2325824570 GXDOCNUUSUQWMC-UHFFFAOYSA-N 492.805 4.656 0 50 JJAA CCOc1cc(OCC)c(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1Br 661328 LATVNYWUGVOAPU-ATVHPVEESA-N 461.381 4.851 0 50 JJAA COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1 1100404 VTBWSQGAKMRFCF-UHFFFAOYSA-N 463.584 4.675 0 50 JJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 1170815 UNCMPXDHOZCOEZ-INIZCTEOSA-N 464.777 4.637 0 50 JJAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C 1171479 CWXYXKIDMPKQER-UHFFFAOYSA-N 452.923 4.987 0 50 JJAA Cc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 2855748 ORWWCPCDCPLMMH-UHFFFAOYSA-N 469.072 4.800 0 50 JJAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)c1 3105377 FGRAVBOCOHVAOX-UHFFFAOYSA-N 483.307 4.538 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)NCc3cc4cc(F)ccc4[nH]3)CCC(=O)N2)c2ccccc12 12042896 JJNZVDUJKBBTAK-MUUNZHRXSA-N 473.548 4.757 0 50 JJAA Cc1c(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3cnn(C)c3)c2)[nH]c2ccc(Cl)cc12 12453755 HNHKKUOSKFQGJX-QGZVFWFLSA-N 480.012 4.693 0 50 JJAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(-c3ccco3)cc1)CC2 14755571 UAFFUYZYJHIVTE-UHFFFAOYSA-N 472.589 4.593 0 50 JJAA Cc1cccc([C@H]2CCCN(C(=O)C[C@]3(c4cccc(C(F)(F)F)c4)CC(=O)N(C4CC4)C3=O)C2)c1 14994207 WPEGYHZKSSAUGV-CCLHPLFOSA-N 498.545 4.969 0 50 JJAA COc1ccc2ccccc2c1CNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14999721 DOBCZIUZIDFPHF-UHFFFAOYSA-N 487.600 4.681 0 50 JJAA O=C(/C=C/c1cccs1)NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 15004255 MNYUWWDKJBHEDV-IJDCCNJMSA-N 494.564 4.948 0 50 JJAA COc1ccccc1N1C(=O)NC(=O)[C@](CCc2ccncc2)(Cc2cccc3ccccc23)C1=O 16293642 VEKDNPOLEXUUAX-LJAQVGFWSA-N 479.536 4.688 0 50 JJAA COc1cc(CC(=O)NC[C@@H]2Cc3cc(-c4ccc(SC)cc4)ccc3O2)cc(OC)c1OC 19759002 UXJMLMRTSOETAO-NRFANRHFSA-N 479.598 4.764 0 50 JJAA O=C([C@@H]1CCCO1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 20535057 BRLAOJRXUWMGAQ-NDEPHWFRSA-N 462.634 4.690 0 50 JJAA CCOC(=O)N1CCC(N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)CC1 22023258 IDFYZTBLVGBBHY-XMMPIXPASA-N 458.986 4.926 0 50 JJAA Cc1cc(C)c(N2CCN(S(=O)(=O)c3cc(Br)c(C)cc3C)CC2)c(C)c1 225538181 MAMPSPBVUIXRBA-UHFFFAOYSA-N 451.430 4.502 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(Br)cc2F)cc1 640209 NJNBFXYOQVFHAM-UHFFFAOYSA-N 477.355 4.974 0 50 JJAA CC(C)OC(=O)c1cc(NC(=O)c2ccccc2I)cc(C(=O)OC(C)C)c1 651318 CIXOQGJTXDQQHJ-UHFFFAOYSA-N 495.313 4.674 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc3c4c(cccc24)CC3)NC(=O)N1 675845 LVHPMFBUVCYKCQ-QFIPXVFZSA-N 462.347 4.968 0 50 JJAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1cccs1 1078475 HEDKNHMATPROQX-JOCHJYFZSA-N 456.361 4.561 0 50 JJAA CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 1172989 BCIDLFVZDYWFHF-UHFFFAOYSA-N 465.966 4.772 0 50 JJAA CCOc1ccc(NC(=O)c2c(NC(=O)CNCCc3ccccc3)sc3c2CCC3)cc1 3462294 YHKZRYIZURGMRP-UHFFFAOYSA-N 463.603 4.659 0 50 JJAA Cn1c(=O)c2c(nc3n(CCC45CC6CC(CC(C6)C4)C5)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 8846459 ISBXMXQXYUKEBQ-UHFFFAOYSA-N 492.023 4.613 0 50 JJAA O=C(Nc1ccc(OC(F)(F)Cl)cc1)NS(=O)(=O)Oc1ccc(Cl)cc1Cl 8867257 IIUZDTCIAMSSAJ-UHFFFAOYSA-N 461.657 4.607 0 50 JJAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1 9933529 XBAHSKFRQJEYQU-UHFFFAOYSA-N 453.630 4.627 0 50 JJAA COc1cccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1OC 11912491 UVUTXLGRXRKQJC-UHFFFAOYSA-N 489.616 4.537 0 50 JJAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N[C@H](C)c3ccccc3Cl)c21 12151914 LDRYVHSSXSENGV-MRXNPFEDSA-N 491.979 4.848 0 50 JJAA CC[C@@H]1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12244639 HSWKOAKVRWVWFH-XMMPIXPASA-N 492.664 4.733 0 50 JJAA CSc1nnc(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)n1C[C@@H]1CCCO1 12454928 ROYCZQGVKPVNIO-QHCPKHFHSA-N 474.634 4.664 0 50 JJAA COc1cc(-c2ccc(NC(=O)c3cccnc3)c(OC)c2)ccc1NC(=O)c1cccnc1 13986313 NGRWCATZNLCGAW-UHFFFAOYSA-N 454.486 4.665 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)N[C@H]3CCc4ccccc43)cc(NC(=O)C3CCC3)c21 14979423 VWUIPIBSWUVZLC-QFIPXVFZSA-N 465.557 4.791 0 50 JJAA Cc1cc(C)cc(CSCC(=O)N2CCN(C(=O)CSCc3cc(C)cc(C)c3)CC2)c1 15684537 SEPDROZEOUQYAB-UHFFFAOYSA-N 470.704 4.758 0 50 JJAA CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 16225279 LHWRCPGBKBLAKW-DQLDELGASA-N 463.711 4.557 0 50 JJAA Cc1ncsc1CCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 20271557 MCANLAWYWMTPLC-DEOSSOPVSA-N 479.646 4.908 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1 34847586 PVKLFWOFBSUDRX-RPXHZFJKSA-N 493.437 4.555 0 50 JJAA Cc1nc2n(n1)[C@@H](c1ccc(OC(F)F)cc1)C=C(c1ccc(I)cc1)N2 100716749 RWRXVTLXDWUOJK-QGZVFWFLSA-N 480.256 4.849 0 50 JJAA COC(=O)CN1C(c2ccc(OC)c(OC)c2OC)=Nc2cc(C)ccc2[C@@H]1c1ccccc1 170618894 QUBIGJMZUKVUTF-DEOSSOPVSA-N 460.530 4.677 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 226838831 ZKNBHWFVWAVUHP-OSSDZZHWSA-N 466.512 4.696 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 239009586 AWSNXVFXFIVLKR-PRDNDHOOSA-N 454.309 4.770 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)ccc1OCC(=O)O 253412379 QUWHRERQWXSXLV-IBGZPJMESA-N 486.476 4.681 0 50 JJAA biogenic CC[C@H](C)[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1 1776111687 LKDTVEVBQRNHIV-BTYIYWSLSA-N 469.607 4.589 0 50 JJAA COc1ccc(-c2cc(NC(=O)c3cc(-c4cccc(Br)c4)no3)ncn2)cc1 1875356626 NLSVSGSLDLOPHJ-UHFFFAOYSA-N 451.280 4.822 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)c(Cl)c3n2)cc1OC 848643 BGRXKZYMLGJNLE-UHFFFAOYSA-N 468.863 4.712 0 50 JJAA COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)o2)cc1OC 904477 WGYWMDKHNGDYRC-UHFFFAOYSA-N 450.516 4.804 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1 1105455 JJFSGDMBHYXFOK-UHFFFAOYSA-N 461.938 4.590 0 50 JJAA Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1 1110977 PPRGNBSCNNHSSV-UHFFFAOYSA-N 460.382 4.585 0 50 JJAA CCc1ccccc1N(CC(=O)Nc1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 1172086 WIKUMYDWXWJCCZ-UHFFFAOYSA-N 458.967 4.745 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1Cl 2882969 PBVYHALQELZFKM-UHFFFAOYSA-N 487.984 4.551 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@H](Sc1ccccc1)c1ccccc1 9971408 BJWPSKRYPQIKMQ-XUZZJYLKSA-N 482.627 4.616 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 11839166 JASUUFWBXBFJLO-UHFFFAOYSA-N 453.501 4.548 0 50 JJAA Cc1ccc(CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1 11840695 RAISBDAJAYXNQD-QFIPXVFZSA-N 458.524 4.892 0 50 JJAA COc1ccc2ccccc2c1CNC(=O)C1CCN(c2nc(C)c3ccc(C)cc3n2)CC1 14883008 UYUPONAGFQILPD-UHFFFAOYSA-N 454.574 4.941 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccc3nccnc23)n1C[C@@H]1CCCO1 14988092 ONINJGXZCMUFMG-QFIPXVFZSA-N 474.634 4.633 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCc3cc(F)ccc3C)c21 15070251 JTRJBPLNDBDSMT-UHFFFAOYSA-N 466.557 4.579 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)cc1 16310499 PLCOEQBZBQMZLP-UHFFFAOYSA-N 461.008 4.971 0 50 JJAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5Cl)c(=O)c34)C2)c1 20600497 IUBKHXBUROCQMX-SFHVURJKSA-N 466.006 4.815 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1 55576076 HZFMEXLXWGQRBJ-UHFFFAOYSA-N 497.492 4.963 0 50 JJAA C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4cccn4-c4ccccn4)CC3)c2C1=O 67758076 CWJFOXJEWFPWGV-FQEVSTJZSA-N 497.624 4.613 0 50 JJAA CN(CCCNS(C)(=O)=O)c1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 252511522 HPODDOXEVMXKGK-LSNLESRRSA-N 492.085 4.514 0 50 JJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccccc3C)C2)c1 253426236 GESGFKVOJBFUFG-DEOSSOPVSA-N 497.642 4.605 0 50 JJAA CCCc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)n(-c2ccc(C(F)(F)F)cc2)n1 1875349326 UCAYFAOHRMLTHI-UHFFFAOYSA-N 471.527 4.520 0 50 JJAA COc1ccc(CNC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC 646611 UFTBSQKODHKYGG-UHFFFAOYSA-N 481.471 4.727 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccccc2OC)c1C 831578 UPWLIWLJDCNKNT-UHFFFAOYSA-N 456.495 4.886 0 50 JJAA CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N2CCOCC2)cc1 951953 TXWDRTIIHNSGNT-UHFFFAOYSA-N 456.340 4.754 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 9601856 MTEHHLWDNBSDMW-MRXNPFEDSA-N 459.325 4.614 0 50 JJAA CCC[C@@]1(C2CCN(C[C@H](C)CCC=C(C)C)CC2)NC(=O)N(CCc2ccccn2)C1=O 11913200 OSSHIFXNQLXSIX-AMGIVPHBSA-N 454.659 4.809 0 50 JJAA Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2n1 12845995 LJYZQNVPRWVPQC-UHFFFAOYSA-N 479.506 4.604 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cnn2c(-c3ccco3)ccnc12 13644503 PXTSFQPOYZOGIK-UHFFFAOYSA-N 493.932 4.696 0 50 JJAA CC(=O)Nc1ccc(CN2CCc3c(cc(-c4ccccc4F)c(=O)n3Cc3ccncc3)C2)cc1 14733798 UJRYWDJHWJDQEK-UHFFFAOYSA-N 482.559 4.614 0 50 JJAA CN(C(=O)c1cccnc1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CC(C)(C)C)CC1 14879134 KIIMBJUIDOPFRP-QHCPKHFHSA-N 457.565 4.718 0 50 JJAA COc1cccc(-n2c(CN(C)Cc3cccn3-c3nccs3)nnc2SCC(C)C)c1 14977658 NFMZKMNDKOMJOT-UHFFFAOYSA-N 468.652 4.903 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 14992480 DMORFGXNUXSLQY-QFIPXVFZSA-N 484.980 4.800 0 50 JJAA C[C@]1(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 15067190 ALZVVPQUBIOJBZ-AREMUKBSSA-N 495.986 4.592 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 16309757 PWLZOLYJJRJBFD-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 18210039 PEELRISEZIZPNW-SGTLLEGYSA-N 480.830 4.883 0 50 JJAA aggregator O=C1CC[C@@H](N2CCN([C@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccc2ccccc2c1 23505375 LSQZSIPVNUGXPC-IHLOFXLRSA-N 467.657 4.896 0 50 JJAA CCCCc1ccc(-c2csc(NC(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C(=O)O)c2C(=O)OCC)cc1 225615859 CXNJPTWSJVTPCZ-UKAVVXHISA-N 471.575 4.751 0 50 JJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 226815537 ATHOVTVQXVQWNU-JIMJEQGWSA-N 472.541 4.925 0 50 JJAA COc1ccc([C@@H](CNC(=O)CN2CCC[C@H]2c2cccn2C)c2c[nH]c3ccccc23)cc1 248161788 XVLNEXVONDMJHI-KCWPFWIISA-N 456.590 4.600 0 50 JJAA C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC1 253994534 HWXVIOGONBBTBY-UHFFFAOYSA-N 472.589 4.965 0 50 JJAA investigational CC1(C)CN(c2nc(Cl)ncc2C2CC2)CC[C@H]1NC(=O)[C@@H]1CC12CCC(F)(F)CC2 1875336914 PBIVRYRJANETDT-DLBZAZTESA-N 452.977 4.944 0 50 JJAA COc1ccc(-c2nc(-c3ccc(N(C)C)nc3)nn2C[C@@H]2COc3ccccc3O2)cc1C1CC1 1875349057 LKJRERAQDLISIJ-OAQYLSRUSA-N 483.572 4.799 0 50 JJAA CC(C)CNC(=O)c1cc(I)ccc1NC(=O)c1ccc(Cl)cc1 644168 VDDBMSQTAVMEBY-UHFFFAOYSA-N 456.711 4.583 0 50 JJAA O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1 759290 IFQXIUBJEQMLBU-UHFFFAOYSA-N 469.442 4.517 0 50 JJAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 1116899 SOCQXQXLPSYUBQ-AWEZNQCLSA-N 479.385 4.640 0 50 JJAA CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 1141379 LIJCHCITHACBDF-LJQANCHMSA-N 452.576 4.614 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCCC2 2890920 XYTFUHOSEJCBQY-UHFFFAOYSA-N 457.577 4.975 0 50 JJAA Cc1c(Cl)cccc1NC(=O)C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Nc1cccc(Cl)c1C 6148589 AFSNFEHQHROFBY-HZPDHXFCSA-N 483.417 4.628 0 50 JJAA Cc1cccc(CN2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)NCCc2cccc(F)c2)c1 11964441 URXQVUCBVWKZPI-DQEYMECFSA-N 478.637 4.635 0 50 JJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2c(C)nn(CC)c2C)CC1 12703518 YBXLUHQTGIENPG-UHFFFAOYSA-N 451.533 4.927 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCCCC3)cc12 14535802 COFBPFQBLNWURP-VQIMIIECSA-N 456.587 4.731 0 50 JJAA CCOc1ccc(C(=O)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1Br 16162689 OAPLILMIYOAFLX-UHFFFAOYSA-N 472.368 4.829 0 50 JJAA CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nnc1-c1csc(C)c1 20563008 RASUNSVCMYTWAX-UHFFFAOYSA-N 464.638 4.921 0 50 JJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccc(C(F)(F)F)cc1 55074133 DGXXJOBWXOBRDX-QPPBQGQZSA-N 482.502 4.918 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239164872 NBJVWQPJVPYLKG-OPLYSGQSSA-N 454.309 4.770 0 50 JJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)[C@H](c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 247797951 DKCIDPGDSNGZMM-RMRNXIRCSA-N 499.364 4.573 0 50 JJAA O=C1CCCc2cc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc(F)cc3F)ccc2N1 484020359 ZLMCJUHMUMAZHL-GMWOSMDTSA-N 467.516 4.652 0 50 JJAA O=C(Nc1cc(-c2ccccc2)on1)N[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O 1200463056 MPITVFMJFNZDNP-SFHVURJKSA-N 458.440 4.673 0 50 JJAA CC(=O)NCc1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2cccc(CO[C@@H]3CCC[C@H](C)C3)c2)cc1 1875252826 PLOZJOONCKVFAW-MHBGZZOHSA-N 491.632 4.661 0 50 JJAA Oc1ccccc1-c1nc(CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)no1 1875264368 AVQSJDMSDNCKOO-NRFANRHFSA-N 485.525 4.828 0 50 JJAA Cc1ccc(CN(C)c2ccc(C(=O)O[C@@H](C(N)=O)c3ccc(Br)cc3)cc2)cc1 2325826482 CDXCOBKJCVTFQI-JOCHJYFZSA-N 467.363 4.777 0 50 JJAA COc1ccc(OC)c(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 843104 GZRAMJPYCBJSJU-UHFFFAOYSA-N 474.966 4.576 0 50 JJAA COc1ccc(-c2n[nH]c(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)n2)cc1 1108363 ZNSNVRPKUYRQIW-UHFFFAOYSA-N 458.088 4.895 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1112296 LPQNKZSABDAZEB-UHFFFAOYSA-N 486.977 4.694 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4O)cc3n2)cc1OC 1204023 VHHKKIJBAUUWKO-UHFFFAOYSA-N 472.423 4.699 0 50 JJAA O=C(NCCOC(=O)N(O)c1ccc(Br)cc1)Oc1ccc(Cl)cc1Cl 1952358 IDOINXQRQBTTOT-UHFFFAOYSA-N 464.099 4.877 0 50 JJAA biogenic Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 9489944 RYSLMKPAZFKHMZ-IRLDBZIGSA-N 469.511 4.814 0 50 JJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)c3cccc(Cn5cccn5)c3)CC4)ccc2s1 12039601 DDZPHVLTCGTHQD-JOCHJYFZSA-N 485.613 4.731 0 50 JJAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14534052 XKXVYDDFZAZLBA-UHFFFAOYSA-N 487.600 4.782 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3F)cnc2n1CCc1ccc(OC)cc1 14538255 MEHLYMFLSRRMQK-UHFFFAOYSA-N 490.535 4.784 0 50 JJAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccc(C)n5)CC4)ccc3o2)cc1 14984290 ZHWGYHVMXASUHG-UHFFFAOYSA-N 471.557 4.881 0 50 JJAA Cc1nc(C(=O)NC[C@H](C)Oc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)cs1 14995713 RUZICTILIMOVEH-SFHVURJKSA-N 485.053 4.624 0 50 JJAA CN(C)c1cc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1 19892871 BFUONZHTPADGAQ-UHFFFAOYSA-N 479.628 4.647 0 50 JJAA Cc1c(CC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 217464792 VVHIMZBKOGZHBX-WKILWMFISA-N 453.535 4.695 0 50 JJAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@H]3CCCN(CCc4ccccc4)C3)CC2)cc1 299777273 OHQKMQNWXZHQFY-AREMUKBSSA-N 488.720 4.872 0 50 JJAA COCCCNC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334161783 IGENMVDLKGZRKB-SGNAILLMSA-N 463.703 4.546 0 50 JJAA CC(C)(C)OC(=O)C1(c2noc(C[C@H](NC(N)=O)c3cccc(Oc4ccccc4)c3)n2)CCC1 904826258 VVNBKVYVKDKTBM-FQEVSTJZSA-N 478.549 4.577 0 50 JJAA COc1ccc([C@H]2CCCN2c2ncnc3c2cnn3-c2cccc(Br)c2)cc1 1776002786 CZOCRJVPVSYGJM-HXUWFJFHSA-N 450.340 4.928 0 50 JJAA CC1(C)CN(c2nc(Cl)ncc2C2CC2)CC[C@H]1NC(=O)[C@H]1CC12CCC(F)(F)CC2 1875336916 PBIVRYRJANETDT-IAGOWNOFSA-N 452.977 4.944 0 50 JJAA C[C@@H](NC(=O)OC(C)(C)C)c1ccc(NC(=O)[C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)cc1 1875336970 LXUFTORIVRWJJH-DYESRHJHSA-N 484.597 4.742 0 50 JJAA CC(=O)c1ccc(NC=C(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 937068 VVBHTZGWHIPGCC-UHFFFAOYSA-N 469.584 4.665 0 50 JJAA CCn1ncc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c1C 2794157 XQKSDIDEWQGKIR-UHFFFAOYSA-N 454.865 4.907 0 50 JJAA CCn1ccc([C@@H](C)NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)n1 2808682 RMUVFDMBFXKAEY-SNVBAGLBSA-N 468.892 4.837 0 50 JJAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2882965 SWUIWYFCYPHSCO-UHFFFAOYSA-N 458.967 4.632 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)c1cc2ccccc2o1 2972679 GEUMURNAPZUWAL-UHFFFAOYSA-N 451.529 4.882 0 50 JJAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)N1CCCCC1 9059334 IEJKRCHERHKONA-ADCCZMLMSA-N 490.603 4.502 0 50 JJAA COCCCN(C(=O)c1ccc(-c2cc(C)cs2)nc1N1CCCCC1)C1CCN(C)CC1 11983181 UAWKHNBHQBZYMP-UHFFFAOYSA-N 470.683 4.682 0 50 JJAA CN(Cc1csc(-c2cccs2)n1)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12128707 HMGYZTCBHXUNGC-UHFFFAOYSA-N 496.658 4.703 0 50 JJAA Cc1cc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)n(-c2ccccc2)n1 12845634 FZRNKKWZOYRQCD-WMZOPIPTSA-N 456.428 4.883 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3Cc4ccccc4C3)cc12 14538796 FQFSAYLIZKVUHM-VGOFRKELSA-N 490.604 4.566 0 50 JJAA O=C(C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Oc1cccc2ccccc12)Oc1cccc2ccccc12 25558389 IWKNTUHXZNDIJH-FGZHOGPDSA-N 488.561 4.945 0 50 JJAA C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 95910110 JFTOWADKDXNJHZ-OTEZEVKPSA-N 486.693 4.866 0 50 JJAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)cc(Cl)c2)cc1 101667817 INLIENHOSRELNG-CKJXQJPGSA-N 467.418 4.802 0 50 JJAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)c1ccc2c(c1)OCO2 229476062 QJBKVMLCOAHQTF-KVRJFUAUSA-N 474.469 4.581 0 50 JJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N1CCN(C(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)CC1 238882158 CNKBXMXPTYRIIV-CZPYZCIJSA-N 468.252 4.840 0 50 JJAA CCn1c(COc2ccc(Cl)cc2)nnc1N1CCC(CNC(=O)OCc2ccccc2)CC1 1875320753 XGUNIUDMDAXHJI-UHFFFAOYSA-N 484.000 4.673 0 50 JJAA C[C@H](NC(=O)OC(C)(C)C)c1ccc(NC(=O)[C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)cc1 1875336971 LXUFTORIVRWJJH-LAUBAEHRSA-N 484.597 4.742 0 50 JJAA COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4nc(C(C)(C)C)[nH]c4c3)c2)cc1 2325726987 AHPZZQHUUCFXHX-UHFFFAOYSA-N 478.574 4.922 0 50 JJAA Cc1ccccc1/C=C/c1cc(C(=O)N[C@@H](C)[C@H]2CN(C)CCO2)c2cc(Br)ccc2n1 2325855487 CIESQQKVWVBFEB-DYECNDOXSA-N 494.433 4.925 0 50 JJAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cncc(Br)c4)ccc3O)nc2c1 679643 GPDPSMOIAFJLAR-UHFFFAOYSA-N 483.347 4.793 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(C)c1Cl 1066128 KSVBHJHFVTUERS-UHFFFAOYSA-N 467.953 4.530 0 50 JJAA C[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O 1076651 KZQXLTKZEQQIDQ-FQEVSTJZSA-N 456.567 4.966 0 50 JJAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1 1145103 BLANXLPNTWMGIQ-UHFFFAOYSA-N 464.996 4.867 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 1185163 WJZKHBRUJCFHQA-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 10014014 FLGOPXLICKMJEM-UHFFFAOYSA-N 472.994 4.611 0 50 JJAA CC(C)NC(=O)c1ccc(-c2csc3ccccc23)nc1N1CCC(N2CCC[C@@H](CO)C2)CC1 12034600 HFMXGNGKSBENAV-HXUWFJFHSA-N 492.689 4.775 0 50 JJAA C[C@H](NC(=O)/C=C/c1ccccc1Cl)c1nnc(SCCOc2ccc(F)cc2)n1C 14952809 LUKYRRNIGXZPEZ-BLMSOEDDSA-N 460.962 4.669 0 50 JJAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3cccs3)n2C)cc1 14984390 LHHKLSLOYCFXDN-FQEVSTJZSA-N 464.616 4.891 0 50 JJAA O=C([C@H]1Cc2ccccc2O1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 15069407 XNFQTGJOKNPTLB-AREMUKBSSA-N 485.515 4.738 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@H](C)c2nccs2)c(CCc2ccccc2)n1Cc1ccncc1 20352034 XPRBINBZZPWEGA-HXUWFJFHSA-N 472.614 4.675 0 50 JJAA CC(C)(C)c1ccc(C(=O)/C=c2/nc(O)/c(=C/c3ccc(OCC(F)(F)F)cc3)s2)cc1 1875256640 MOWJDAGSOBIGPN-FDYZEBBJSA-N 461.505 4.580 0 50 JJAA C[C@H](Oc1ccccc1)C(=O)NC1CCC(n2cc(COc3ccc(Cl)cc3)nn2)CC1 1875334011 UUCPAQOBQJNQET-OCDPCBSRSA-N 454.958 4.578 0 50 JJAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3Cl)ccc2N1C 1875342312 KRGJNLAKRKRDKL-ZHRRBRCNSA-N 499.011 4.551 0 50 JJAA Cc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)n2)cc1 1071917 IAPGBBGHPXDUEF-UHFFFAOYSA-N 470.403 4.928 0 50 JJAA Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N[C@H](C)c4ccccc4)c(=O)c32)c1 8611102 TZOKZJATHUMRAG-OAQYLSRUSA-N 464.569 4.894 0 50 JJAA COc1cc(CN(Cc2ccccn2)C(=O)CCC(=O)N(C)C)ccc1OC1CCCCCC1 12248124 ODPCTFKSBKODCE-UHFFFAOYSA-N 467.610 4.589 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)[C@H](C(F)F)C[C@@H](C)N2 13123575 UTJWJVHHTSYIMY-PSLIRLAXSA-N 484.338 4.709 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(F)c(F)c2)n1C[C@@H]1CCCO1 14878600 QRXJJVWSDJZFSW-FQEVSTJZSA-N 458.578 4.968 0 50 JJAA O=C1N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3c[nH]c4ccccc34)CC2)C(=O)N1C1CCCC1 14988642 PIDMGFKVKQHMEX-GDLZYMKVSA-N 488.607 4.995 0 50 JJAA Cc1nc(N2CCC[C@H](N3CC[C@H](c4ccccc4Cl)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 39557609 GPVWDBHYSJBPDU-PMACEKPBSA-N 499.080 4.844 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 226897324 KCPNSCLXHOLDPK-BHDDXSALSA-N 479.330 4.509 0 50 JJAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc21 239306178 GNEJUACCNLTVQV-RQTOMXEWSA-N 472.585 4.986 0 50 JJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257357302 NGLATYRFOKIITK-MTMGSNMRSA-N 462.627 4.928 0 50 JJAA O=S(=O)(c1cccc(-c2nc(-c3nccc4ccccc34)no2)c1)N1CCc2ccccc2C1 904593337 IIMNJOBEIXUCJE-UHFFFAOYSA-N 468.538 4.699 0 50 JJAA COC(=O)c1[nH]c2ccc(F)cc2c1-c1nc(-c2ccccc2)c(-c2oc(C)cc(=O)c2O)[nH]1 1776111865 VCDZZTGQUPCQSQ-UHFFFAOYSA-N 459.433 4.785 0 50 JJAA O=C(N[C@@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2cccc3cnccc23)nn1 2325862449 URGSDFVZLRXHAI-SANMLTNESA-N 483.959 4.658 0 50 JJAA CC(=O)Nc1ccc2c(COC(=O)c3ccc4c(c3)nc(Cc3ccccc3)n4C)cc(=O)oc2c1 2325875670 ZLOCAJZNYHZFRW-UHFFFAOYSA-N 481.508 4.586 0 50 JJAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 1142316 LNLNHKZKFVHZNY-UHFFFAOYSA-N 475.412 4.699 0 50 JJAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1OC 1150718 WVPSPPUZWZTNKZ-LJAQVGFWSA-N 467.521 4.864 0 50 JJAA biogenic,in-vitro COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)cc2)cc1 1150903 JMWHEJVLTIOTLG-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1OC 2819027 BNOMEORQUWMOCE-UHFFFAOYSA-N 464.385 4.713 0 50 JJAA COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 2842917 CGRVZXSWNBVWSL-UHFFFAOYSA-N 489.439 4.511 0 50 JJAA C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 2877114 LEQSVMKWPUIKAY-HNNXBMFYSA-N 479.385 4.878 0 50 JJAA COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2985925 YUNIKZMVBIAOTR-UHFFFAOYSA-N 467.031 4.649 0 50 JJAA O=S(=O)(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccc(I)cc1 6189618 HEIKCEYWLGHZAH-UHFFFAOYSA-N 480.110 4.914 0 50 JJAA CC[C@@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12053864 IADFRODJCAHAEN-QHCPKHFHSA-N 494.583 4.626 0 50 JJAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccccc1-c1ccco1)CC2 14538379 LYAIJLHQDXBQER-UHFFFAOYSA-N 469.585 4.733 0 50 JJAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)[C@H]1CCO[C@H](C(C)C)C1 14882748 SESDIZRLQDTINE-OFVILXPXSA-N 490.604 4.684 0 50 JJAA C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 43153645 HWXVIOGONBBTBY-ONEGZZNKSA-N 472.589 4.965 0 50 JJAA investigational COc1ccc(-c2nc(CN3CCN(c4nc5ccccc5s4)CC3)c(C)o2)c(OC)c1 55271693 YDBVUGBTDHKOHR-UHFFFAOYSA-N 450.564 4.599 0 50 JJAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3ccc(F)cc3)CC2)c1 299777221 BHOBFHZBIQDUIQ-UHFFFAOYSA-N 495.668 4.983 0 50 JJAA CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](Oc2ccc(F)cc2F)c2ccccc2)c(F)c1 1875252253 XEBHKOZJKPWNJK-QHCPKHFHSA-N 457.404 4.609 0 50 JJAA O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389431 OEJOQGXQCASHSG-MRXNPFEDSA-N 462.863 4.611 0 50 JJAA Cc1ccc(-n2c3c(cc(C(=O)Nc4ccccc4Br)c2=O)C(=O)CCC3)cc1 1116358 UHNQMXOWQIFACZ-UHFFFAOYSA-N 451.320 4.680 0 50 JJAA COc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 1150094 KIHPZSPHXRFOHT-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@@H](c4ccccc4)C[C@H]5C(F)F)nc3c2c1C 2799410 OQNHYCHGZNNLPW-CABCVRRESA-N 495.515 4.661 0 50 JJAA Cc1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2ccc(C)c(C)c2)cc1C 2837079 MJJIKFLNNDVNAZ-UHFFFAOYSA-N 476.529 4.653 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)C2CCCCC2)cc1Cl 2884970 YDPVBZCBJOMURO-UHFFFAOYSA-N 450.988 4.619 0 50 JJAA COc1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCc1ccc(F)cc1 8426040 ONQOYZNLSXJILI-QRVIBDJDSA-N 460.530 4.800 0 50 JJAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14748909 ABWWEGZTZTWLLT-UHFFFAOYSA-N 458.606 4.665 0 50 JJAA Cc1ccc(Cl)cc1N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1 16347212 VRSRISOWHANXRH-UHFFFAOYSA-N 453.833 4.993 0 50 JJAA C[C@@H](Cc1cccc(C(F)(F)F)c1)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 20272680 UQAYQKWZFWILJS-KRWDZBQOSA-N 484.522 4.775 0 50 JJAA CC1(C)Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2O1 66345622 SHZLOTJPHMTVDI-QFIPXVFZSA-N 459.498 4.728 0 50 JJAA in-vitro COc1cc(C(=O)OCCCC2CCN(CCCc3ccccc3)CC2)cc(OC)c1OC 96027422 WZNQTEMBNOWBFZ-UHFFFAOYSA-N 455.595 4.994 0 50 JJAA CCCCOc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239309521 HQGROLAHAQXVHU-QXMOZHRRSA-N 457.526 4.642 0 50 JJAA O=C1[C@H](c2ccccc2)C(=O)[C@@H]2[C@@H]1[C@H](C(=O)c1ccc(Br)cc1)N1N=Cc3ccccc3[C@@H]21 247797954 DKCIDPGDSNGZMM-ZSXJVMONSA-N 499.364 4.573 0 50 JJAA CC(=O)NC[C@H](C)CCc1nnc2c(c1C)[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1C2 248187816 INSJZTZMBXGLBZ-MESFUYOWSA-N 465.682 4.827 0 50 JJAA O=C(O)[C@H]1Cc2nc[nH]c2[C@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241022 RYVCSWLWUWWTJF-RSXGOPAZSA-N 465.509 4.760 0 50 JJAA COC(=O)[C@H](NC(=O)[C@@H]1CC[C@@H]1c1ccc(Cl)cc1F)c1ccccc1Br 1437561519 DUQHPCIQJJDFGF-RVZJWNSFSA-N 454.723 4.766 0 50 JJAA Cn1cc([C@]2(CNC(=O)N3CCCCC[C@H]3c3ccc(C(F)(F)F)cc3)CCCO2)cn1 1479504740 OTTZXSYONZLKRJ-RBBKRZOGSA-N 450.505 4.772 0 50 JJAA CCC(CC)[C@H](CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](c2nc(C)c(C)s2)C1)OC 1727156963 DZHZNANKAZHVQE-HKBOAZHASA-N 488.702 4.528 0 50 JJAA C[C@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 1156513 YIRSNOJKHCDUFF-INIZCTEOSA-N 453.633 4.819 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1165895 JSTNAVPSRFBFGX-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA aggregator O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 1232358 MTEPGMAMTZWHSG-OAHLLOKOSA-N 451.206 4.682 0 50 JJAA CCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 1779123 ORYOJZJOCJYNAE-OVCLIPMQSA-N 480.590 4.725 0 50 JJAA Cc1ccc(S(=O)(=O)NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 6245632 KIFLTGCPHWNRSZ-QGZVFWFLSA-N 463.386 4.749 0 50 JJAA O=C(NC1(C(=O)O)CCN(Cc2ccc(F)cc2)CC1)OCC1c2ccccc2-c2ccccc21 8698597 DFJGVIYUUMOQPM-UHFFFAOYSA-N 474.532 4.784 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)C3=CCCCC3)C2)n1 12079998 SJVHNNYONBWKBH-LJQANCHMSA-N 469.582 4.754 0 50 JJAA Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12 12190144 OVTWKKRRHDQANA-HSALFYBXSA-N 459.619 4.586 0 50 JJAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3)N(CCOC)Cc3cccnc3)CC2)c1C 12210189 XINWPWFHDQHCQN-PMERELPUSA-N 489.708 4.887 0 50 JJAA COc1ccccc1CCNC1CCN(c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)CC1 12247022 FLEZWFRLDCFKAU-JOCHJYFZSA-N 457.618 4.987 0 50 JJAA CCOc1ccccc1-c1nc(Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)c(C)o1 12412524 DDQXDYUHCKDPDW-UHFFFAOYSA-N 482.540 4.575 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)(C)C)cc3)c2=O)=N1 16699838 NKPHXYGXUVIIKS-VOSMRYOYSA-N 480.655 4.546 0 50 JJAA CC(C)(C)OC(=O)NCCCC[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 86043758 POWAEQBWJKWXPK-GOSISDBHSA-N 482.577 4.921 0 50 JJAA CC[C@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(O)n1)C(=O)Nc1ccccc1Cl 1848442316 MDWWELUSCKJMOY-SFHVURJKSA-N 471.970 4.674 0 50 JJAA N[C@@H]1CCCc2cc(-c3nc(-c4ccc(OCc5nnc6n5CCCCC6)cc4)no3)ccc21 2325821960 PXLMZWWRKCXDFB-JOCHJYFZSA-N 456.550 4.637 0 50 JJAA COC(=O)c1cc(S(=O)(=O)NC2(c3cc(Cl)cc(Br)c3)CC2)sc1Cl 2325877575 UZKQRUYROBGNBV-UHFFFAOYSA-N 485.208 4.572 0 50 JJAA Cc1cccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 1063131 JJUJBFFROHNYIK-UHFFFAOYSA-N 450.894 4.761 0 50 JJAA Cc1nc(NC(=S)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1Br 1116030 MLGHHGJQSKZODC-VIFPVBQESA-N 463.184 4.740 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(Br)cc1 1133467 LSWKYCRVDOUVOQ-UHFFFAOYSA-N 455.333 4.775 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)cc1 1172974 RLDSYTBKMQRKHT-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1Br 2859551 HNKMUMWHCFQEKK-UHFFFAOYSA-N 459.296 4.954 0 50 JJAA CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1 8604957 OXRJMTPUHADMIK-UHFFFAOYSA-N 475.526 4.914 0 50 JJAA Cn1cccc1CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@@H]2CCCO2)CC1 12245209 QSNSUCDDCWTKNR-QHCPKHFHSA-N 457.688 4.848 0 50 JJAA Cc1ccn(CCC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)n1 14970695 HKRZFZKWXASACY-UHFFFAOYSA-N 472.564 4.966 0 50 JJAA COc1ccc(C(=O)Nc2ccc(N3CCC(NCc4cn5c(C)cccc5n4)CC3)cc2)cc1 14989697 ALNGCSFKHCYQFQ-UHFFFAOYSA-N 469.589 4.662 0 50 JJAA O=C([C@@H]1Cc2ccccc2O1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14995383 VHTKVCMPFYVCBR-BVAGGSTKSA-N 462.553 4.915 0 50 JJAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccccc5)nnnc4c23)CS1 19874150 QUWBXPGIVTVQAK-UHFFFAOYSA-N 478.647 4.651 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 138598549 OUCXTBPREUSLHD-RBZQAINGSA-N 478.932 4.717 0 50 JJAA CC(C)c1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1 169758811 ZCDIFDIKYUTSTC-RUZDIDTESA-N 490.579 4.908 0 50 JJAA Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(O)n1 1569989240 SSDRNUPMYCFXGM-UYPAYLBCSA-N 488.028 4.904 0 50 JJAA O=C(NS(=O)(=O)c1cncs1)c1cccc(CSc2cc(Cl)cc(Cl)c2)c1 1875343844 WNACISFCXBCFIH-UHFFFAOYSA-N 459.401 4.861 0 50 JJAA O=[N+]([O-])C1=Cc2cc(Br)cc(Br)c2O[C@@H]1c1ccc2c(c1)OCO2 1070758 RZUHNXGXNGGBBB-MRXNPFEDSA-N 455.058 4.692 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 1111424 MKVJVBQNQZFKQG-INIZCTEOSA-N 469.636 4.550 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Br)sc2c1CCCC2 1412547 KVIJIIDRDHYEBN-UHFFFAOYSA-N 467.410 4.693 0 50 JJAA CCN(CC)CCn1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)nc2ccccc21 2760238 UXWBXUWRDRMBDT-UHFFFAOYSA-N 452.452 4.867 0 50 JJAA Cc1ccc([C@](O)(NC(=O)N[C@](O)(c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1 3123662 KMKPDBQJVUUFFA-VMPREFPWSA-N 452.554 4.690 0 50 JJAA O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455561 XIHPVAIRWRUKDP-IBGZPJMESA-N 465.230 4.993 0 50 JJAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 8868667 RMEBLBDZRGUWLZ-FXAWDEMLSA-N 458.484 4.836 0 50 JJAA CCCCN(Cc1ccccc1)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11790907 UIUURZDKMGVVLF-SSEXGKCCSA-N 483.612 4.806 0 50 JJAA c1ccc(CCSc2nnc(C3CCN(Cc4ccco4)CC3)n2C[C@@H]2CCCO2)cc1 11998744 REHUSFJEHWZTKU-QHCPKHFHSA-N 452.624 4.765 0 50 JJAA COc1cccc(Cc2nc3cccnc3n2C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1 12053005 KXYZYXIEYYZYPA-UHFFFAOYSA-N 479.584 4.918 0 50 JJAA Cc1ccccc1CC(=O)NCc1nc(-c2ccc(NC(=O)Cc3ccccc3)cc2)oc1C 12159693 FXHGDNSYZKAXMB-UHFFFAOYSA-N 453.542 4.999 0 50 JJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(C/C(C)=C/c5ccccc5)CC4)c3C2=O)cc1 12165786 ASBKHZYGYMUKCA-ZBJSNUHESA-N 481.596 4.717 0 50 JJAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCCc3cn4ccsc4n3)c21 12246388 DDPHQOJDOQHWMD-UHFFFAOYSA-N 490.564 4.502 0 50 JJAA Cc1ccc(NC(=O)COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 15013181 GOHQNXMJRRAFNX-FYJGNVAPSA-N 461.905 4.763 0 50 JJAA CCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2sccc2C)C3)CC1 20118262 RLLQZTRWLRXLTN-QHCPKHFHSA-N 479.671 4.683 0 50 JJAA CCc1cc2c(=O)n(NC(=O)c3cc(Br)c(Br)s3)c(=S)[nH]c2s1 20192004 DVAFGTQJAHEPPS-UHFFFAOYSA-N 495.243 4.653 0 50 JJAA Cc1cccc(C)c1N1CCN(C[C@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1 20294571 CEKYMXLCRNPJCV-VWLOTQADSA-N 479.020 4.750 0 50 JJAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1CC(c1ccccc1)c1ccccc1 32520387 TWUVYSHPXLGKKS-IGKIAQTJSA-N 459.659 4.519 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2nnc(C)s2)cc1F 1775965144 FVQKYNOSEHRYQN-ROUUACIJSA-N 463.538 4.979 0 50 JJAA Cn1c(COc2ccc(Cl)cc2)nnc1N1CCC(Cc2nc3ccc(F)cc3o2)CC1 1875334133 ZZQVJIQDWLQZIW-UHFFFAOYSA-N 455.921 4.787 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1OC 881655 GPEIRANKFVTJRP-UHFFFAOYSA-N 451.479 4.778 0 50 JJAA CCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 1132015 IKFAYLAGBVCAAR-UHFFFAOYSA-N 463.965 4.953 0 50 JJAA COc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1161210 DBCQVZTXBLDILJ-UHFFFAOYSA-N 476.957 4.626 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 1164641 LNZBVECMMFYJER-UHFFFAOYSA-N 493.368 4.552 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 1167613 IIOIAJPQMIVSRZ-UHFFFAOYSA-N 452.576 4.961 0 50 JJAA COC(=O)c1ccc(NC(=S)NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)cc1 1198830 IMOFFYDEFJTLPY-UHFFFAOYSA-N 470.554 4.761 0 50 JJAA CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 1209938 NTSAWRQCQWZHEN-UHFFFAOYSA-N 462.527 4.937 0 50 JJAA O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CCCc2ccccc2)C1=O 2815317 ZROWNAKQDNYZPZ-PDGQHHTCSA-N 476.348 4.582 0 50 JJAA CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1 8601103 LPGMUGZGLZBKJT-QHCPKHFHSA-N 465.575 4.649 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cc(CC(C)C)[nH]n1)CC2 11789812 LDWFKTCDRRFFKP-RPBOFIJWSA-N 478.662 4.703 0 50 JJAA CCOc1ccccc1N1CCN(C(=O)c2c(C3CC3)n(Cc3cccs3)c(C)cc2=O)CC1 12152935 KXFYXUTWQNBRCJ-UHFFFAOYSA-N 477.630 4.505 0 50 JJAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)Cn1ccc(C)n1 12166327 IJKGPEYODKFFSU-UHFFFAOYSA-N 486.572 4.509 0 50 JJAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1C 12183846 IQBHJXSOFOBESK-RUZDIDTESA-N 484.591 4.987 0 50 JJAA COc1cc(OC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 13946360 BMYBHJULCHXTQT-UHFFFAOYSA-N 479.964 4.572 0 50 JJAA COc1ccc(C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)c(OC)c1 14994125 BUGIHKNGKFFKPD-QHCPKHFHSA-N 489.568 4.882 0 50 JJAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1cc(F)ccc1C)C2 15002152 MGNMYBHOUDEANG-QHCPKHFHSA-N 497.588 4.861 0 50 JJAA O=C(N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl)N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl 19229140 SUMOOOZVKIGHLF-RYUDHWBXSA-N 489.102 4.650 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(OC)c3OC)C2)c1 170615730 ZTLNYDPBBCYNRH-DEOSSOPVSA-N 496.585 4.569 0 50 JJAA Cc1cccc(-c2nnc3n2C[C@@H](c2nc(-c4ccc(-n5cnc6ccccc65)nc4)no2)CC3)c1 904489393 RYMVGUWUIDJWCW-FQEVSTJZSA-N 474.528 4.767 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@H](C)c2c(C)nn(C)c2C)sc(C(=O)Nc2ccc(OC)cc2)c1C 1875257718 RCEYDDZQWPYUAJ-CQSZACIVSA-N 498.605 4.587 0 50 JJAA CC(=O)NCc1ccc(-c2nc(NC(=O)c3cccc(CNc4nccc(C)n4)c3)sc2C)s1 1875350853 CKTUEQJDRZUKMV-UHFFFAOYSA-N 492.630 4.779 0 50 JJAA CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NCc2nnc(-c3cc(O)c4ccccc4c3)o2)C1(C)C 1875359203 XUHJLGDUCGADDV-YLJYHZDGSA-N 452.555 4.624 0 50 JJAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)CC[C@H]3[C@H](C)n4nccc4N[C@@H]3C)c2)c1 2325878647 WYVKTDMMCNPJIG-SELNLUPBSA-N 460.582 4.923 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1 674232 NEKCGDCUVISDBW-UHFFFAOYSA-N 475.364 4.901 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 795613 ATWYHVTYQJNYBC-HSZRJFAPSA-N 459.531 4.710 0 50 JJAA COc1cc(OC)cc(C(=O)Nc2ccc(C)cc2NC(=O)c2cc(OC)cc(OC)c2)c1 1140228 AMDWVVJCHKSAOJ-UHFFFAOYSA-N 450.491 4.534 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1170044 YWMSEOBMDNPXLO-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 1170764 BCNLUHQXVCJBLA-MRXNPFEDSA-N 497.231 4.770 0 50 JJAA Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 1299985 NNYCCANQEPDNKA-UHFFFAOYSA-N 497.624 4.735 0 50 JJAA CCOc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1-n1nc2ccccc2n1 1428656 SLCJILMSGSFLFT-UHFFFAOYSA-N 453.531 4.931 0 50 JJAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1cccs1 2982375 GPYUHOKTUFGOMW-UHFFFAOYSA-N 460.378 4.890 0 50 JJAA O=C(c1cnn(Cc2ccccc2)c1)N1CCOc2ccc([C@@H](O)c3c(F)cccc3Cl)cc2C1 11784366 GTACNVXYUQGWOM-AREMUKBSSA-N 491.950 4.840 0 50 JJAA Cc1c[nH]c(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2cccs2)C3)n1 11789810 DKQSSZJKDVIBNF-OAQYLSRUSA-N 462.600 4.558 0 50 JJAA COc1ccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3sc(C)nc3c2)cc1F 11965942 DTBUTXSHYFLWKY-QGZVFWFLSA-N 453.539 4.633 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccoc3)CC2)c1 12243042 AQALEWWHKPNVBW-QFIPXVFZSA-N 454.596 4.520 0 50 JJAA COc1ccccc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccsc1)[C@@H]2OC 12282677 GDMMRYYSHCKEQG-RPBOFIJWSA-N 462.615 4.790 0 50 JJAA COc1ccc(CN(Cc2ccc(OC)c(OC)c2)C(=O)c2ccc(OC)c(OC)c2)cc1OC 12371326 MYXCXUHNPQJGEB-UHFFFAOYSA-N 481.545 4.581 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@](C)(C3)C[C@@](C)(C5)C4)cc2)n1 13154156 GKKUAMSADSOCRC-MDQWUCQQSA-N 454.596 4.521 0 50 JJAA COc1ccc(/C=C2\SC(=O)N(C[C@@H](O)Cn3c4ccccc4c4ccccc43)C2=O)cc1 13562098 PGOFMMVZYQURJA-SMNNTEATSA-N 458.539 4.901 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cc5ccccc5o4)CC3)C2=O)cc1 14542992 DGOMNSDSMVZQRV-UHFFFAOYSA-N 475.589 4.896 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccccc3C)cc12 14741553 PRJPDEUATCRQJF-DYESRHJHSA-N 478.593 4.907 0 50 JJAA CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 15857527 VZNPTYOAWLIJNM-WQRHYEAKSA-N 460.939 4.731 0 50 JJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)sc(C)c1C 229968402 QRLPNUQHXAAXTP-PWRODBHTSA-N 496.972 4.856 0 50 JJAA CCOc1cc(N2CCOC(C)(C)C2)ccc1NC(=O)Nc1ccc2nc(OC)ccc2c1 1215089654 RIHFDDUOWUIXIA-UHFFFAOYSA-N 450.539 4.901 0 50 JJAA C[C@]1(C(=O)N2CCC[C@@H](CCn3cc([C@@H]4CC5CCC4CC5)nn3)CC2)Cc2ccccc2C(=O)O1 1875343528 MGIRSUMXUMGXOK-PQMHXNRMSA-N 490.648 4.762 0 50 JJAA CCOC(=O)c1sc(S(=O)(=O)Cc2ccccc2)c2c1C[C@@H](c1ccc(OC)cc1)CC2=O 2080318066 ZFBFDKFKPZXVAP-GOSISDBHSA-N 484.595 4.820 0 50 JJAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccc(C)cc1 959145 MXYPRNAODBKEMC-UHFFFAOYSA-N 455.532 4.935 0 50 JJAA O=C(NCCc1cccc2ccccc12)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 1158436 UKQSMDBYXNPPPU-AREMUKBSSA-N 458.583 4.505 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cc5ccccc5oc4=O)cs3)cc2)no1 1794876 VCUBQAUSVZATFG-UHFFFAOYSA-N 480.527 4.757 0 50 JJAA O=C(Nc1ncn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2Br)o1 2795491 SDDBTGWHTMXZTD-UHFFFAOYSA-N 471.286 4.652 0 50 JJAA O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(I)cc1 2881396 UKEFAXBMZMFBAH-UHFFFAOYSA-N 471.707 4.725 0 50 JJAA CCc1ccccc1N(C)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C 8595568 BWGRJUOJMDLKEL-UHFFFAOYSA-N 466.541 4.725 0 50 JJAA O=C(CSc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)N1CCN(c2ccccc2)CC1 9850843 NPBRNCOZOPEHJU-UHFFFAOYSA-N 497.628 4.800 0 50 JJAA Cc1ccccc1[C@@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)C1 11971670 UQXGXABDVABQNA-ONOMSOESSA-N 476.592 4.870 0 50 JJAA Cc1sc2nc(SCc3ccc(Cl)cc3)n(CCCN3CCOCC3)c(=O)c2c1C 20343376 SWWJIGJZMLLYHS-UHFFFAOYSA-N 464.056 4.743 0 50 JJAA CCOc1cc(CN(C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)ccc1O 55090656 COFWFOMOIUVIGQ-UHFFFAOYSA-N 456.612 4.760 0 50 JJAA Cc1c(Cl)cccc1NC(=O)C[C@@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O 1848443238 ZYJRAEBKPRKRGU-CQSZACIVSA-N 476.389 4.783 0 50 JJAA COc1cc(-c2[nH]c(-c3cccn3-c3ccc(Cl)cn3)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526554 LRSWMOXCMOJEAQ-UHFFFAOYSA-N 490.903 4.931 0 50 JJAA C[C@H](c1cccc(NC(=O)C[C@](C)(C(=O)O)c2ccc(Cl)c(Cl)c2)c1)N1CCOCC1 1875324204 MCNORHRYVLQLKZ-CMJOXMDJSA-N 465.377 4.758 0 50 JJAA Cc1ccc(N2CCN(CC(=O)N(C)[C@]3(c4ccccc4Cl)CCCCC3=O)CC2)c(C)c1 1875342353 MUYXYVWGLOVJJE-MHZLTWQESA-N 468.041 4.576 0 50 JJAA CCCc1[nH]nc2ccc(C(=O)N3CCc4cc(Br)ccc4[C@H]3C(=O)OCC)cc12 2325862001 FTTHICNSUAGTQD-NRFANRHFSA-N 470.367 4.581 0 50 JJAA CC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1c(F)ccc(C)c1F)c1cccc(Br)c1 2325862182 LWIQSZZFYIMEBM-YLJYHZDGSA-N 451.311 4.577 0 50 JJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1232159 CHQYHRCHYVCCKX-QGZVFWFLSA-N 460.814 4.806 0 50 JJAA Cc1cc(C)n(CCCNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)n1 2793961 MMKDBDZJQDBDLW-UHFFFAOYSA-N 482.919 4.763 0 50 JJAA COc1cc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1Cl 2861143 MIIGJHPMLSHVRF-UHFFFAOYSA-N 499.401 4.845 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3N2)cc1OC 2883144 WUVWDMCGCDEYFM-XMSQKQJNSA-N 486.494 4.759 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3ccc(F)c(OC)c3)CC2)N(C)C(=O)c2ccccn2)c1 12038899 USFABNCRCODJQC-HHHXNRCGSA-N 491.607 4.833 0 50 JJAA COc1ccc(C2(C(=O)N3CCC(n4c([C@@H]5CCCO5)nc5cccnc54)CC3)CCCC2)cc1 12152362 MINVEOUAKSWSAM-DEOSSOPVSA-N 474.605 4.967 0 50 JJAA CC1(C)C[C@@H](C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)CCO1 12156155 SEENYGAAJXWQQT-SFHVURJKSA-N 460.619 4.900 0 50 JJAA COc1ccc(CN2C(=O)[C@@](Nc3cc(C)ccn3)(C(F)(F)F)N=C2c2ccccc2)cc1 12463191 DLXNLDBLELRUNQ-QHCPKHFHSA-N 454.452 4.558 0 50 JJAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(Cc1cc3ccccc3s1)CC2 14747131 JRHVPYJWZLDCGI-UHFFFAOYSA-N 477.659 4.795 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccccc3)cc12 14749977 YPVSKKQVKDTSED-FXAWDEMLSA-N 464.566 4.599 0 50 JJAA Cc1ccc([C@H]2SC[C@H]3C(=O)N(c4nn(Cc5ccc(F)cc5)cc4Cl)C(=S)N32)cc1 20607428 INYMOTGZPITZJB-GHTZIAJQSA-N 472.998 4.780 0 50 JJAA O=C1c2ccccc2N[C@@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1Cc1ccccc1 888095732 DMCARPYSUHYEQZ-AREMUKBSSA-N 477.992 4.818 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(C=O)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 916467540 OCMWYEVPHAWRAT-UHFFFAOYSA-N 494.569 4.932 0 50 JJAA CC1(C)CN(c2nc(Cl)ncc2C2CC2)CC[C@@H]1NC(=O)[C@H]1CC12CCC(F)(F)CC2 1875337011 PBIVRYRJANETDT-SJORKVTESA-N 452.977 4.944 0 50 JJAA Cc1ccc(-c2nnc([C@@H](C)OC(=O)[C@H](C)SCC(=O)Nc3ccc(F)cc3)o2)cc1C 1875351928 NSVZFMBTDBJGLU-CVEARBPZSA-N 457.527 4.857 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2c(Cl)ccc(F)c2Cl)s1 1875354716 MUVPXBLOUQQJRY-FZMZJTMJSA-N 465.399 4.533 0 50 JJAA O=C(c1ccccc1Oc1cccnc1)N1CCN(C(=O)c2ccccc2Oc2cccnc2)CC1 2325816683 WEVCUDDZTKDBPR-UHFFFAOYSA-N 480.524 4.659 0 50 JJAA Cc1cc(Br)cc(-n2nc(CCC(C)(C)C)nc2-c2cn([C@@H]3CCOC3)nn2)c1 2325840073 OAVSAUJAPWABPR-MRXNPFEDSA-N 459.392 4.537 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)sc2c1CCC2 1058181 ALBCYAJTUOSGKY-UHFFFAOYSA-N 490.647 4.539 0 50 JJAA COC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(Br)cc1 1120364 LJSKPANKWDHQRI-UHFFFAOYSA-N 462.727 4.820 0 50 JJAA CCOc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(SC)cc2)cc1 1206892 QMRVUZNMJORJBI-UHFFFAOYSA-N 484.643 4.627 0 50 JJAA O=C(CCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)Nc1cccc2cccnc12 1863688 BEBSBUXBWUDFKF-UHFFFAOYSA-N 482.492 4.599 0 50 JJAA CCCc1nnc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)s1 2751025 IWQVCIBUSCVIDC-UHFFFAOYSA-N 489.630 4.757 0 50 JJAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 2952916 XJLXVQVTJADKDN-LBPRGKRZSA-N 461.640 4.594 0 50 JJAA CCOc1ccc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1 8589276 UIHBSVKNSXVJEK-UHFFFAOYSA-N 485.978 4.968 0 50 JJAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1 8768245 VJJVMXOSSCHUAR-UHFFFAOYSA-N 471.486 4.564 0 50 JJAA COc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1 8914632 ZRRSVQBOTMWNLU-UHFFFAOYSA-N 471.604 4.636 0 50 JJAA CC(C)c1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1nccc(-c2ccco2)n1 12133156 KCIGOEIGJFMPRR-UHFFFAOYSA-N 452.518 4.866 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3cccnc3)CC2)N(C)C(=O)c2ccsc2)c1 12217348 OPYHNHJRUJYDQU-ZPLOFBHDSA-N 489.641 4.787 0 50 JJAA Cc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NC[C@H]3OCCc4ccccc43)c12 12509897 QHTBBHRYONEXMD-JOCHJYFZSA-N 470.598 4.924 0 50 JJAA Cc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 12854269 PDDUEPYBPNXJCP-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CC1(C)CCC[C@@H](N2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)C1 14531910 ZQJHKGRBNICRGV-RUZDIDTESA-N 474.649 4.892 0 50 JJAA Cc1ccc(OCCOc2ccc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 15769424 QGRLDSJUSNWVJA-HAHDFKILSA-N 462.958 4.877 0 50 JJAA COc1cc(OC)c(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1 23338262 NDYDRVHGZPSNSB-IBGZPJMESA-N 451.542 4.997 0 50 JJAA COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3)C[C@@H]21 226325846 DXVSFRSZKJGQIK-DFBJGRDBSA-N 460.486 4.653 0 50 JJAA biogenic CC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239203463 SKNUNIQCENIODL-IVFQASMKSA-N 470.569 4.768 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cc4cccc5c4n(c3=O)CC5)C2=C1O 409414555 WYTPMESYMQJCMG-XMMPIXPASA-N 478.552 4.943 0 50 JJAA C[C@@H](c1cccc(NC(=O)C[C@](C)(C(=O)O)c2ccc(Cl)c(Cl)c2)c1)N1CCOCC1 1875324207 MCNORHRYVLQLKZ-WNSKOXEYSA-N 465.377 4.758 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C 659309 XCKXTNMAIXOUAI-UHFFFAOYSA-N 470.478 4.606 0 50 JJAA Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1 1138800 KDHIUPMDGDJADK-UHFFFAOYSA-N 452.923 4.744 0 50 JJAA CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 1770131 XOUSMQJTOSPCMF-AWEZNQCLSA-N 496.434 4.960 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1 2447415 QMKKRWQLBXAIRY-UHFFFAOYSA-N 451.939 4.518 0 50 JJAA Cc1ccc(N2C(=O)[C@H]3C(=O)Oc4ccc(Br)cc4[C@H]3C3(CCCC3)C2=O)cc1 2864518 HYEQEJPIQSBNNK-RBUKOAKNSA-N 454.320 4.510 0 50 JJAA CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1ccc(Br)cc1 2867065 SHNSTNGEBNMYPL-UHFFFAOYSA-N 487.423 4.834 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F 2946902 ZVVARXDCHRKJJZ-IAGOWNOFSA-N 471.955 4.967 0 50 JJAA Cc1cc(C)n(CCC(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)n1 11772091 USBIIYGXZXEKHZ-UHFFFAOYSA-N 450.671 4.924 0 50 JJAA CN(Cc1cccc(OC2CCN(C(=O)c3ccncc3)CC2)c1)Cc1cc(-c2ccccc2)[nH]n1 11787254 DGKNRQAPMUPNCA-UHFFFAOYSA-N 481.600 4.787 0 50 JJAA COc1ccc(F)c(C[C@]2(CCC(=O)N[C@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)c1 11787939 ZWYGTCUPXOTFLR-UHSQPCAPSA-N 474.576 4.906 0 50 JJAA O=C(c1ccc(Cl)cc1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 11791117 AQLNBVPYQIPCNH-UHFFFAOYSA-N 461.993 4.697 0 50 JJAA O=C(CC[C@@H]1CCCN(C(=O)CSc2ccccn2)C1)Nc1ccc(C(F)(F)F)cc1 11937379 PDWZTBUDIUFSLZ-INIZCTEOSA-N 451.514 4.850 0 50 JJAA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)cc1Cl 12845451 CHIJUZZZJJFWNC-MGABQVPRSA-N 484.984 4.611 0 50 JJAA O=C(Cc1cccnc1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 14978863 SZRWXBKODNVHQP-PMERELPUSA-N 464.565 4.911 0 50 JJAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14991729 HQFNRCUAFHVGJP-ZOGNMOHXSA-N 468.638 4.900 0 50 JJAA COc1ccccc1Cn1c(C)cc(=O)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C1CC1 15002230 BWHBTDNITHCOAK-UHFFFAOYSA-N 492.019 4.707 0 50 JJAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239203465 SKNUNIQCENIODL-NVRZZMOUSA-N 470.569 4.768 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 239306051 GJHDEJGKWLBNDO-KJFKEOBUSA-N 492.925 4.909 0 50 JJAA Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)[C@H]12 247661016 SEENHHPRYAMRRW-RTKJTKBQSA-N 492.597 4.562 0 50 JJAA COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 248260053 VMIFNVLNVMYNCT-RPHTVSPISA-N 489.963 4.542 0 50 JJAA COC(=O)[C@@H]1[C@H]([C@]2(C)CC[C@H](OC(C)=O)CC2=O)CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]12 257359110 YMMQOEYGZAAUQL-VIBRHSDVSA-N 484.589 4.519 0 50 JJAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)NC[C@@H](C)Oc4cccc(F)c4)cc32)c1 1875326188 DOHVDQIHGWBCJO-GOSISDBHSA-N 477.536 4.555 0 50 JJAA Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 1875378337 AHOWDDGQYJTUPL-CSKARUKUSA-N 483.399 4.828 0 50 JJAA COC(=O)C[C@H](NC(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1)c1ccc2ccccc2c1 2325853636 XGBZTNCCGOKEIS-BDYUSTAISA-N 494.547 4.816 0 50 JJAA O=C(Nc1nc2c(s1)C[C@H](C(=O)O)CCC2(F)F)c1c[nH]nc1-c1ccc(Cl)s1 2325862003 FTWZQOCBLWAGJF-SSDOTTSWSA-N 458.899 4.629 0 50 JJAA CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1OC 2325877367 PSFWFDAUUWDRHK-BEFAXECRSA-N 453.457 4.624 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Br)c3N2)cc1 659027 UQBODVZFRVOPPM-CABCVRRESA-N 499.287 4.838 0 50 JJAA COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccccc4)nnc12)CCC3 986157 SOHPNWUOZRJZGO-UHFFFAOYSA-N 488.594 4.567 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)N(C(C)=O)c1ccccc1-2 1159945 BPZKDLBIHMSQFP-FQEVSTJZSA-N 487.379 4.866 0 50 JJAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1187107 MSWNQZZCXZZLRV-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA O=C(NCc1cccnc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 1213880 BLGIVTFTAGIEAI-LSDHHAIUSA-N 480.288 4.631 0 50 JJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3cnn2c1C(=O)c1ccc(-c2ccccc2)cc1 4542512 PREKUBROVOXPMX-UHFFFAOYSA-N 464.477 4.959 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@H]45)c3n2)c1 12371613 DDTOXYXZWVFIFO-DYESRHJHSA-N 488.510 4.845 0 50 JJAA O=C([C@@H](O)c1ccccc1Cl)N1CCC(n2c(Cc3ccc(F)cc3)nc3cccnc32)CC1 12571253 ARWAWJMPKYDOQG-DEOSSOPVSA-N 478.955 4.712 0 50 JJAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1=O 14999076 GSQIVMPBTSWOIB-VWLOTQADSA-N 486.616 4.796 0 50 JJAA Cc1cc2c(=O)n(Cc3cccnc3)c(SCC(=O)Nc3ccccc3C(F)(F)F)nc2s1 20356941 WHFWXRFEPNTIJW-UHFFFAOYSA-N 490.532 4.959 0 50 JJAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(Cc4ccccc4-c4ccco4)CC3)C2=O)cc1 20455924 TXQMOHSMLJDLLP-GDLZYMKVSA-N 487.600 4.720 0 50 JJAA Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4nn(Cc5ccc(F)cc5)cc4Cl)C(=S)N32)cc1 20607429 INYMOTGZPITZJB-NQIIRXRSSA-N 472.998 4.780 0 50 JJAA COc1cccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1O 100589816 ASBGHHLZRUNYFK-UHFFFAOYSA-N 482.540 4.980 0 50 JJAA O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239165105 NLCBPYFCYBHYMA-XYNCURNNSA-N 497.776 4.912 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257347245 BKPNMUHLOXZELU-RIKZWSGHSA-N 492.653 4.590 0 50 JJAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1OCC(=O)O 409414652 ZLFSEFFZRPKIDO-XMMPIXPASA-N 489.528 4.544 0 50 JJAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)N2CCCCC2)cc1 1775976304 QAUIJSGKFZNUGP-QHCPKHFHSA-N 463.578 4.878 0 50 JJAA C[C@@H](CCC(=O)N1CCSCC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525588 LINONZLSGKAWTD-PCSKABBVSA-N 477.755 4.969 0 50 JJAA CCOc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc(N3CCc4ccccc43)cc2)cc1OC 1875254137 QISYVGANNNITKE-SFHVURJKSA-N 459.546 4.604 0 50 JJAA COC(=O)c1nccc2c(S(=O)(=O)Nc3ccccc3OCC3CCCCC3)cccc12 1875335939 MUEJEJSYVYEHJD-UHFFFAOYSA-N 454.548 4.781 0 50 JJAA O=S(=O)(Nc1ccc(Cc2nc(Cc3cnc(C4CC4)o3)no2)cc1)c1ccc(Cl)cc1F 2325850324 UUAHXJNLGGECKS-UHFFFAOYSA-N 488.928 4.710 0 50 JJAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O 938597 NJHGNFYBBGRIRV-UHFFFAOYSA-N 492.553 4.615 0 50 JJAA aggregator CCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)sc(C)c1C 955620 IDZLFOURCDFXSI-UHFFFAOYSA-N 467.572 4.619 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1 1094451 LAVICSDGLSPGAO-NRFANRHFSA-N 473.392 4.806 0 50 JJAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cccc(I)c1 1169822 YNISTNGDPDQAJB-UHFFFAOYSA-N 458.324 4.670 0 50 JJAA COCCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(F)cc3)cc12 2319893 BSLAGDVQZALUMR-UHFFFAOYSA-N 451.244 4.665 0 50 JJAA biogenic Cc1nn(Cn2cc(NC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)cn2)c(C)c1Cl 2794580 UNBPYXZDNFPDGM-UHFFFAOYSA-N 465.941 4.769 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1C 2842008 QQMGKTQSOVCKGP-GOSISDBHSA-N 465.623 4.952 0 50 JJAA O=C(CSc1nc2ccccc2s1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2884296 IXWRNYJPYXKBIH-UHFFFAOYSA-N 453.511 4.883 0 50 JJAA O=C(CC1CCCC1)NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 12148860 YPUHGTPOQVRMPO-SFHVURJKSA-N 468.545 4.754 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3sccc3Cl)CC2)[C@H]1OCc1ccccn1 12190381 AAXOQCSNWCRIAO-VWNXMTODSA-N 496.032 4.747 0 50 JJAA COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)c1ccccc1C(=O)O)CC2 13139023 SAYVSOOBQWONOW-QHCPKHFHSA-N 496.357 4.952 0 50 JJAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 100398522 NKGJRIOVVQBZNH-HDICACEKSA-N 473.356 4.717 0 50 JJAA CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(O)n1)C(=O)Nc1ccccc1Cl 1848442315 MDWWELUSCKJMOY-GOSISDBHSA-N 471.970 4.674 0 50 JJAA O=S(=O)(Nc1ccc(Br)cc1)c1c(Br)cc2nc(O)oc2c1Cl 2325870624 HIRIGVRIXLSPQU-UHFFFAOYSA-N 482.537 4.513 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1075448 UHRZJNKHOOIYTB-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(Br)c1 2871348 YOMNXLKBDUMZQQ-UHFFFAOYSA-N 495.439 4.728 0 50 JJAA Cc1ccc([C@@H](NC(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C)c2ccncc2)cc1 11783833 LSMXFUNQJPIHMV-AREMUKBSSA-N 478.531 5.000 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c3C3CC3)n2)c(C)s1 12245875 FJEJSMDICHPGQX-JOCHJYFZSA-N 498.656 4.889 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(C)s3)CC2)N(C)C(=O)c2cccnc2)c1 14997334 UWPUYEMZOKTUKP-DEOSSOPVSA-N 477.630 4.696 0 50 JJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCC(c2nc4ccccc4[nH]2)CC1)C3 15071161 HWNDYZMZKVUSRT-SFHVURJKSA-N 461.635 4.871 0 50 JJAA O=C(N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(I)c1 19913025 UJZWTUOUOXGMCF-CQSZACIVSA-N 469.537 4.829 0 50 JJAA O=C1c2cccc3cccc(c23)C(=O)C1CC1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 110107303 NRDXGIXPDDIBRK-NRFANRHFSA-N 461.533 4.516 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(NC(C)=O)cc3)cc2)cc1 170626724 SUQIBATWTVJXDC-INIZCTEOSA-N 499.614 4.574 0 50 JJAA COc1ccc(OC)c(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)c1 328597848 JBPJWRVHFYPLOY-HXUWFJFHSA-N 481.936 4.756 0 50 JJAA O=C(Nc1nc2ccccc2n1CCCn1ccnc1)[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 485321786 QPCYBASWSFUCEM-RUZDIDTESA-N 496.537 4.716 0 50 JJAA COC(=O)[C@H](C)CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 1352409542 MAPDSVBFYXLGPS-OAQYLSRUSA-N 453.542 4.991 0 50 JJAA CCOC(=O)C[C@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccc(OC)cc1 1772491191 FPQZCIROVHLCNH-INIZCTEOSA-N 464.996 4.861 0 50 JJAA Cc1ccccc1[C@H]1CCN(c2ncncc2C(=O)N2CC3(CCSCC3)[C@@H]2C(C)C)C1 1875361356 XMJZJRRVOMRXRA-REWPJTCUSA-N 450.652 4.773 0 50 JJAA O=C(CCC(F)(F)F)N1CCC[C@@H](NC(=O)N2CCCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)C1 2325829690 PXFSWFFHSKBRRH-CRAIPNDOSA-N 485.938 4.786 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc(Cl)c(OC)c(OC)c1 684497 CTJULKDYJHGDTD-OAQYLSRUSA-N 472.954 4.765 0 50 JJAA O=C(NCc1ccco1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845185 KEFSURBGSUPELX-UHFFFAOYSA-N 465.229 4.701 0 50 JJAA COc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)c1 1099965 IBGLHLPBWXMWDF-UHFFFAOYSA-N 481.965 4.526 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 1176145 ZZBBPZGRZSVPEX-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1 1186286 PCJFSQOYMRYINF-UHFFFAOYSA-N 470.554 4.814 0 50 JJAA Cc1cc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)ccc1Br 2874526 BNVDARLVLYISMH-UHFFFAOYSA-N 499.736 4.834 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(OCc2ccccc2)cc1 2874817 WNJNIZBMAQADTE-UHFFFAOYSA-N 478.492 4.689 0 50 JJAA O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2)c1ccccc1Br 8846150 CWRDJNCCIOJUIZ-UHFFFAOYSA-N 456.365 4.577 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 12098662 GGPYJKWOAAIWTC-SVBPBHIXSA-N 459.615 4.681 0 50 JJAA COC(=O)c1cc(CNC(=O)Cc2ccsc2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12160922 KDVZURVIHZCPBI-UHFFFAOYSA-N 482.989 4.717 0 50 JJAA COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12420832 BJKVDNFCUUNAMC-XMMPIXPASA-N 450.947 4.828 0 50 JJAA COc1ccccc1-c1nc2cc(F)ccc2cc1CN(C[C@H]1CCCO1)C(=O)Cn1ccc(C)n1 14984706 HDNZNIIVXHDKFA-HSZRJFAPSA-N 488.563 4.762 0 50 JJAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1 16319848 KPALKQGKWIKDTJ-FQEVSTJZSA-N 488.009 4.631 0 50 JJAA O=C(COc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 16381512 FZUWMHNCWYMTRG-UHFFFAOYSA-N 462.634 4.849 0 50 JJAA Cc1ccccc1NC(=O)CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1 17163126 WGZVNDXHBOZRMP-UHFFFAOYSA-N 457.555 4.695 0 50 JJAA COc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc(OC)c1 55099087 WIBARJPETOGHPE-JOCHJYFZSA-N 482.650 4.707 0 50 JJAA CCOc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3cccnc3)C[C@@H]21 169685681 TWBJXAOXEGCYAD-FNZWTVRRSA-N 461.518 4.748 0 50 JJAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229890395 FRWUBWTWOBDLHQ-BHDDXSALSA-N 452.869 4.539 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 239287498 CWWKVNPKUFVXGT-FKBYEOEOSA-N 479.330 4.509 0 50 JJAA COC(=O)[C@H](NC(=O)[C@H]1CC[C@H]1c1ccc(Cl)cc1F)c1ccccc1Br 1437561524 DUQHPCIQJJDFGF-XAYKYTGQSA-N 454.723 4.766 0 50 JJAA Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1 1690107037 XGEDDGLPNSLBFE-UHFFFAOYSA-N 482.523 4.878 0 50 JJAA O=C(O)C[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 1875257519 PJAZWUGDAHWPQT-FCHUYYIVSA-N 450.922 4.533 0 50 JJAA O=C(N[C@@H]1CCN(c2cccc(Cl)c2)C1)c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl 1875342248 GTYQDYOXAGFYFE-GOSISDBHSA-N 490.412 4.803 0 50 JJAA CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)c1ccccc1 644756 IOSXEKSJXSXEQV-SFHVURJKSA-N 463.386 4.928 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1Br 1263156 MKNSQQHFLPUEHX-UHFFFAOYSA-N 483.347 4.788 0 50 JJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@]3(C)CC3(Br)Br)c2C(N)=O)C1 2090102 AWQLJEJWTUWOIK-VVVCHXIZSA-N 492.277 4.833 0 50 JJAA O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1 2843649 VEKFOUIDGZHIHM-UHFFFAOYSA-N 456.574 4.501 0 50 JJAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 2980081 YRPDWSUJUGOGSW-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA COc1ccccc1CC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11911558 DQYSGYZRGKPOQR-UHFFFAOYSA-N 487.531 4.986 0 50 JJAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(C)s4)CC3)C2=O)c1 14539332 PHPGZCWCMCRZCE-UHFFFAOYSA-N 469.651 4.910 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3cccc(Cl)c3)cnc21 14744292 WUVUJCUDBYXPSH-UHFFFAOYSA-N 472.973 4.719 0 50 JJAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1 16474209 QBYUTJNHGSZFLP-UHFFFAOYSA-N 484.021 4.720 0 50 JJAA Cc1cc(=O)oc2cc(NC(=S)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc12 50106694 DUDAUVNSIJOMND-UHFFFAOYSA-N 462.402 4.923 0 50 JJAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)N[C@@H](CO)c2ccc(C(F)(F)F)cc2)n1 1875330488 ZQXZYNVUTBWVGB-IBGZPJMESA-N 459.468 4.661 0 50 JJAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@H]3c2ccc(C)cc2)cc1 635981 XHDIOXHEBSSYBQ-FTJBHMTQSA-N 452.514 4.816 0 50 JJAA Cc1cc(Cl)ccc1OCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)COc1ccc(Cl)cc1C 673652 DYLGILKKPAEHSS-PMACEKPBSA-N 479.404 4.612 0 50 JJAA O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(c2ccc(F)cc2)CC1 721116 DTTRLACSXVMWPM-UHFFFAOYSA-N 495.480 4.615 0 50 JJAA Cc1ccc(C(=O)Nc2cccc(OC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2)cc1 837359 UKZBIQJCDLRCKQ-UHFFFAOYSA-N 478.570 4.641 0 50 JJAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Br)cc1 852384 ULTBNUSCQKJVTF-OAHLLOKOSA-N 488.190 4.760 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)c(C)c1 1145552 UXVZCXLZCSLLRN-UHFFFAOYSA-N 458.605 4.830 0 50 JJAA CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(OC)cc2)c1C 2758056 JOIRJXZAWBLXAV-UHFFFAOYSA-N 458.561 4.737 0 50 JJAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl 3142361 JMMCPEZBGCEPHI-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 12468861 SCYPWAIDGDEJCR-HNAYVOBHSA-N 460.412 4.533 0 50 JJAA O=c1c2c3c(sc2ncn1CCc1c[nH]c2ccccc12)C[C@H](NCc1cccc(F)c1)CC3 14978323 RFMJGCPEQKGXSK-HXUWFJFHSA-N 472.589 4.968 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c21 15073057 HMQVECKMCLFZAL-UHFFFAOYSA-N 478.637 4.900 0 50 JJAA CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)n1 16392058 RDNOKOFKAPDEEX-UHFFFAOYSA-N 452.923 4.765 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](/C=C/c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100722320 IOHXZAQEYNFZBB-DTTHAXOOSA-N 475.342 4.841 0 50 JJAA O=C1CN(S(=O)(=O)c2cccc(Cl)c2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 170618952 FJKPUPRTMLOILU-OAQYLSRUSA-N 491.794 4.835 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@@H](C)O)c4)cc3N2)cc1 222227426 KSSIZNGUZFKRCJ-ORPRQENYSA-N 460.456 4.858 0 50 JJAA COc1ccc(NC(=O)c2csc(-c3cnccn3)n2)cc1OCc1ccc2ccccc2n1 476161426 OMQKUJLMAWTYBP-UHFFFAOYSA-N 469.526 4.988 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Cl)cc(Br)c1OC 684761 HOKVTYFKWIISOZ-KRWDZBQOSA-N 481.799 4.604 0 50 JJAA Brc1ccccc1C1OCC2(CO1)COC(c1ccccc1Br)OC2 1082652 UTYXBNXEHOFOCX-UHFFFAOYSA-N 470.157 4.989 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 1101561 JGBPLHTYGSSWNI-VUUXHMSQSA-N 472.338 4.589 0 50 JJAA COc1ccccc1NC(=O)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 1134911 DPOGTRKEPBGMPH-UHFFFAOYSA-N 469.570 4.962 0 50 JJAA O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(Br)cc1C(=O)c1ccccc1 1198801 UWGLGCIJYJIUTE-UHFFFAOYSA-N 471.738 4.702 0 50 JJAA Cc1cc2c(C)nc(N3CCC(N4CCC(N5CCc6ccccc6C5)CC4)CC3)nc2cc1F 12055656 RAUDXQHQOHVREP-UHFFFAOYSA-N 473.640 4.877 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCc1ccccc1 14741794 HQSMEUMHFFCIBO-FPOVZHCZSA-N 492.620 4.887 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 14951626 LAMAGRJRBXDLDL-AREMUKBSSA-N 485.657 4.924 0 50 JJAA COc1ccc(Sc2ccc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)cc2Cl)cc1 109198860 KIJNQSZNOQVLDO-UHFFFAOYSA-N 465.962 4.928 0 50 JJAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 170614182 WFKTZGXCKLHION-QHCPKHFHSA-N 454.523 4.691 0 50 JJAA COc1ccc(NC(=O)[C@@H](Oc2cc(Cl)ccc2Cl)c2ccccc2)cc1OCC(N)=O 1875360606 JNHHPFDYYUOUQT-QFIPXVFZSA-N 475.328 4.625 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 657215 OQNOUXJWCDIBSS-UHFFFAOYSA-N 460.305 4.945 0 50 JJAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(Br)c1 1004040 PXFWNQUCDGWEKV-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CC(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 1196847 USOCVHNJEDQQSH-UHFFFAOYSA-N 484.382 4.830 0 50 JJAA CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1770216 KSSIEZZLSOSZSW-CQSZACIVSA-N 480.435 4.834 0 50 JJAA O=C(N/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1)c1ccc(Cl)cc1 2678631 JMPAIAQDCOWOFG-MOHJPFBDSA-N 462.933 4.762 0 50 JJAA CSc1ccccc1C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 11786365 BMKLUDRGXSRPBL-UHFFFAOYSA-N 489.641 4.882 0 50 JJAA CC(C)CNC(=O)c1cn(C2CCCC2)cc(C(=O)N(C)Cc2nc(-c3ccccc3)cs2)c1=O 11841179 OILONMMRLSXSRT-UHFFFAOYSA-N 492.645 4.745 0 50 JJAA O=C(c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1)N1CCc2ccccc2C1 11871040 CAKDVQRSEZJITO-UHFFFAOYSA-N 456.542 4.708 0 50 JJAA COc1ccc(-c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cncnc5)cc(Cl)c4O3)o2)cc1 12100082 ANMNIINAWAUMQJ-FQEVSTJZSA-N 461.905 4.799 0 50 JJAA CN(C)CC(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 12134996 WJJKXISGECUKIJ-GDLZYMKVSA-N 483.656 4.837 0 50 JJAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 14990415 CKSQSWPKJZOBNA-LJAQVGFWSA-N 479.628 4.863 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239235314 VTJBPRIMXWPUOD-HWSANJIQSA-N 481.379 4.596 0 50 JJAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@H]2C1=O 245256343 PHLVDRCAIMVQQZ-ZJZGAYNASA-N 477.992 4.663 0 50 JJAA Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)Nc2ccc(-n3cncn3)c(C(F)(F)F)c2)C1 1875252978 OQYCTMVZTAQYDA-HNNXBMFYSA-N 478.906 4.896 0 50 JJAA O=C(CSCc1ccc(Br)cc1F)OCc1nnc(-c2ccc(F)cc2)o1 1875354051 PJLKLAMEKZAAGB-UHFFFAOYSA-N 455.280 4.754 0 50 JJAA Cc1cc(Br)c(O)c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c1 2325840965 ZZIKFEYBLWKXFA-UHFFFAOYSA-N 481.412 4.669 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(Br)cc2)cc1 1173227 GIXVISQGXBZCRM-UHFFFAOYSA-N 487.419 4.578 0 50 JJAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cncc(Br)c1 1180564 QZBSZPLQHBWXLU-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)=O)c4)cc3n2)cc1 1517112 OZTIKMVHLZBGMY-UHFFFAOYSA-N 454.408 4.879 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC 2979007 OTYCOZIKCXDGSJ-UHFFFAOYSA-N 478.393 4.717 0 50 JJAA CCCOC(=O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1 8397491 CZURBRJWGRWPFE-UHFFFAOYSA-N 454.523 4.568 0 50 JJAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)s1 10381871 NQKFMAIECLRAPY-UHFFFAOYSA-N 480.571 4.946 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(Cl)c2)CC1 12037640 KKOHAORHZZGIBN-VWLOTQADSA-N 451.014 4.669 0 50 JJAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1nc(-c3ccccc3)cs1)C2 14537725 JZRUELMOSPIEGS-NRFANRHFSA-N 477.678 4.732 0 50 JJAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2 14742603 FKUACUUGCNHQGV-OAQYLSRUSA-N 484.644 4.775 0 50 JJAA O=C(C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)N1CCN(Cc2ccccc2)CC1 15856082 RWXGYKPZZJZULC-UHFFFAOYSA-N 483.656 4.822 0 50 JJAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCCc3cc(F)c(F)cc32)c1 116880295 GZMUDZMXEMCZQS-INIZCTEOSA-N 468.525 4.698 0 50 JJAA O=C1[C@@H]2[C@@H](C(=O)N1OCc1ccccc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088231 WDNHJDHBYJNFBD-PVFTVIPPSA-N 475.970 4.565 0 50 JJAA C[C@@H](CCc1ccccc1)NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221954471 LUIJSQRLESTWPU-PVUAYWKYSA-N 462.428 4.791 0 50 JJAA CCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)ccc12 253410824 NUOPMSZIIQEWDO-JTHBVZDNSA-N 454.611 4.546 0 50 JJAA biogenic CCN(CC(=O)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1)Cc1ccccc1Cl 857495072 MIBWKDWCIVYREM-UHFFFAOYSA-N 470.919 4.571 0 50 JJAA C[C@@H]1CN(C(=O)[C@H]2CCC(=O)N(c3cccc(F)c3)C2)C[C@@H](c2cccc(C(F)(F)F)c2)O1 1348898038 CVBDNMDIHDIPET-KUDFPVQQSA-N 464.459 4.576 0 50 JJAA Cc1c(C(=O)Nc2ccc(O)cc2Cl)nnn1-c1cccc2c1CCN(Cc1ccccc1F)C2 1875334531 SUEXMWIMDNOLOL-UHFFFAOYSA-N 491.954 4.884 0 50 JJAA C[C@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1 1875335310 BAIUSXWZPCAIOZ-UGKGYDQZSA-N 452.668 4.679 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O)c1ccccc1 629973 QXTUFBOGPJNQKX-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA CCOc1ccc(CC(=O)Nc2c(C(=O)OC)oc3ccc(Br)cc23)cc1OCC 720405 RMOFJUDXGPQSDJ-UHFFFAOYSA-N 476.323 4.961 0 50 JJAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)COc1ccccc1 1112961 SMJNFICJGQLTCR-UHFFFAOYSA-N 467.554 4.774 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1202544 PWOMWWVDULMRCX-UHFFFAOYSA-N 470.616 4.950 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2986994 PTDGHBLDSPJBLW-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccc(Br)cc1-2 8452744 PBFAMSLRYIRECC-KRWDZBQOSA-N 459.325 4.645 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(C(=O)C2CCC2)C3)s1 11965311 WEACPQHCSKGHJA-IBGZPJMESA-N 454.636 4.965 0 50 JJAA O=C([C@@H]1COc2ccccc2O1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12150393 KFIHINHGJOITFP-NVQXNPDNSA-N 478.552 4.752 0 50 JJAA Cc1cc(C(=O)N2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)c(=O)[nH]c1C 12245277 PPFLXONDKSCOBY-GDLZYMKVSA-N 494.591 4.892 0 50 JJAA Cc1nn(CCCC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1I 12372188 KXWMJSGZCGGPRK-UHFFFAOYSA-N 451.230 4.542 0 50 JJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cnc(SC)nc2)CC1 12459132 NJBPSLXLMXZZFL-UHFFFAOYSA-N 453.530 4.605 0 50 JJAA CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)n1CC 14152400 UFLAPLXPPZVNIP-UHFFFAOYSA-N 474.970 4.535 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCCC(C)C)cnc2n1CCc1c[nH]c2ccccc12 14542893 PFSVTFUYPMJIBT-UHFFFAOYSA-N 461.566 4.963 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC(Oc3cccc(CN(C)Cc4ccsc4)c3)CC2)cc1 14886002 VCPWNTFMXCDOGU-UHFFFAOYSA-N 470.660 4.921 0 50 JJAA Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(-c3ccc(Cl)cc3)nn12 54202046 FWGBNNPFNOTAOW-UHFFFAOYSA-N 497.006 4.532 0 50 JJAA COc1ccc(CCN2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1OC 239310328 IJFUQUKITZVWPS-KBJUPQRZSA-N 467.565 4.985 0 50 JJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 257349641 PQSLSYAVSPJIHL-XPCYRQSBSA-N 460.611 4.524 0 50 JJAA Cc1cc(C(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2cnn(C3CCCC3)c2n1 1775971445 JXRMBJUNCHGVAB-XUTJKUGGSA-N 471.605 4.799 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](c3ccccc3)c3nc4ccccc4[nH]3)CCSCC2)o1 1776111262 KDTDTEATOUUIIB-QHCPKHFHSA-N 489.597 4.591 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@H]3c4ccccc4O[C@@H]3C)cc2Cl)n1 1875326521 KAXNNQFUAFGMRT-XCGNWRKASA-N 467.957 4.997 0 50 JJAA O=C(NC1CCCC1)OC[C@H]1CCCCN1C(=O)Cc1csc(Nc2ccc(Cl)cn2)n1 1875351500 YGZXBGDWHHYOGM-GOSISDBHSA-N 478.018 4.528 0 50 JJAA O=C(NCCc1cnc(SC2CCCC2)nc1)c1cc2c(O)nc3ccccc3c2s1 1875358863 LWCDWJUTXLBMPU-UHFFFAOYSA-N 450.589 4.952 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCC2 647394 HDZFNNIFECPEFD-UHFFFAOYSA-N 478.368 4.656 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1OC 659093 MCZXCIUOJBWHJQ-RDTXWAMCSA-N 466.485 4.552 0 50 JJAA C[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 1063425 UZWUKPQGQJBLIA-SSOJOUAXSA-N 464.359 4.745 0 50 JJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@H]1CC(c2cccc(Br)c2)=NO1 1126312 JICBZRZZXDVNNI-HXUWFJFHSA-N 471.330 4.582 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)Cc2ccccc2)cc1 1160931 QDTVLYHLNHNEHY-UHFFFAOYSA-N 491.382 4.726 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c(Br)cc1OC 1166261 VQCUFBVCAHPHFF-GRSHGNNSSA-N 476.348 4.776 0 50 JJAA COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)Cl)cc34)cc2c1 1424355 RARUARBCPPKKLR-UHFFFAOYSA-N 476.863 4.732 0 50 JJAA CC(C)C[C@@H](C(=O)O)N1CC[C@@]2(CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1=O 1888122 GQDSUJSPBAXDCJ-CUBQBAPOSA-N 476.573 4.502 0 50 JJAA in-vitro Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1 3626993 SYHDSEXCZNBVTR-QNGOZBTKSA-N 492.373 4.962 0 50 JJAA CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sc3ccccc3c21 8654533 RKDLJQDBPGKHJR-UHFFFAOYSA-N 489.528 4.544 0 50 JJAA CCC[C@@]1(C2CCN(C(=O)c3ccc(C)cc3C)CC2)NC(=O)N(CCc2cccs2)C1=O 12099251 DNQORWKQDGHWHZ-SANMLTNESA-N 467.635 4.551 0 50 JJAA C[C@@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1ccc(Cl)cc1 12155190 SFMPEAHPVJINRW-QGZVFWFLSA-N 455.986 4.734 0 50 JJAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)cc1 12242329 BZNKUPIEXNXDIC-AREMUKBSSA-N 494.595 4.962 0 50 JJAA Cc1cc(=O)c(C(=O)NC2CCCC2)c2n1-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 14975699 RIBMRFOPHKJTGQ-VWLOTQADSA-N 474.582 4.937 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1I 18158289 RTNKMSNOGYWRDF-JQBYJRRVSA-N 477.301 4.688 0 50 JJAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3ccoc3)c(N3CCOCC3)nc2c1 19112810 IRQWYOHMZVQORJ-UHFFFAOYSA-N 489.547 4.697 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 23550170 YAHJGGKIQDTOON-VJAULQAUSA-N 499.419 4.770 0 50 JJAA Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C 36435761 ZKRWPAYTJMRKLJ-BTYIYWSLSA-N 481.519 4.692 0 50 JJAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1nc3ccccc3s1)CC2 55327206 BACNLVQXWPNQLT-FTJBHMTQSA-N 493.673 4.689 0 50 JJAA O=S(=O)(Cc1cccc2nsnc12)N[C@@H](CC(F)(F)F)c1ccc(Br)cc1 2325877109 JMFPKYLFPQQJPR-AWEZNQCLSA-N 480.331 4.567 0 50 JJAA O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 646130 GVKCSNQBYFVQQB-FQEVSTJZSA-N 481.624 4.626 0 50 JJAA CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)cc1 1165089 LCDQWAPYDBBYCH-UHFFFAOYSA-N 458.923 4.570 0 50 JJAA CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)COc3ccc(Br)cc3)cc12 1185746 YWRBSQOORFIQAA-UHFFFAOYSA-N 460.324 4.893 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(OC)cc2OC)c1C 1214888 VQYCBYKLDSHGIY-UHFFFAOYSA-N 486.521 4.894 0 50 JJAA COc1ccccc1OCCOc1c(OC)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OC 2821962 YLQKELWJBNKGIW-XSFVSMFZSA-N 493.487 4.654 0 50 JJAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2860488 CPMIVLPPXVQNMU-QHCPKHFHSA-N 457.457 4.773 0 50 JJAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 2881261 QIPDVOUXFKFRKU-UHFFFAOYSA-N 479.341 4.833 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccccc2F)c1)C(=O)c1cccs1 12208085 BWJSBZTXBRMCLI-QHCPKHFHSA-N 466.578 4.820 0 50 JJAA COCC(=O)Nc1cc(C(=O)NCc2cccc3ccccc23)c2c(c1)nc(C1CCC1)n2C 12244868 JWKIRENSXDDHFG-UHFFFAOYSA-N 456.546 4.509 0 50 JJAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(Cc2ccc3c(c2)OCO3)CC1 13757357 COJPAHKKYWDSFQ-UHFFFAOYSA-N 473.960 4.899 0 50 JJAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccncc2)C1 14740892 LPUTWSVMKKUVJB-LADGPHEKSA-N 486.591 4.578 0 50 JJAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N(Cc1ccccc1)CC1CC1 14882794 ZAEXZFGPWULJEY-MUUNZHRXSA-N 462.565 4.594 0 50 JJAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1=O 14999079 GSQIVMPBTSWOIB-RUZDIDTESA-N 486.616 4.796 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 15768667 XNDJJMBFKPESFC-UHFFFAOYSA-N 482.602 4.970 0 50 JJAA CC(C)C[C@@H](C(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18066512 CELGKPRHGFZEGN-HGKBCKHUSA-N 464.565 4.932 0 50 JJAA Cc1c(N/C=C2\C(=O)N(c3ccc(Cl)cc3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C 18188456 FWABCLVQNGLZNR-KQWNVCNZSA-N 484.943 4.778 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1ccc(-n2cccn2)cc1)CC3 20118678 OEVWNVYWBRYXCT-JOCHJYFZSA-N 493.636 4.631 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)cc1 100574381 ZUFBABYGWRLRJQ-QZTJIDSGSA-N 459.727 4.724 0 50 JJAA Cc1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758850 PXIFDQBZGOBMLE-QHCPKHFHSA-N 496.970 4.746 0 50 JJAA Cn1c(-c2nc(CCC(C)(C)C)nn2[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc2c1CCOC2 1875347665 BKYNFLKRVPJTGN-SFHVURJKSA-N 457.619 4.517 0 50 JJAA Cc1cc(C(=O)N2CCCCN[C@H](c3ccccc3)CC(=O)NCCC2)c2cc(Cl)ccc2n1 2356161714 GMPSRLUWVJYUCO-VWLOTQADSA-N 479.024 4.660 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)c1 653232 SKRMEQJCYOSANY-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)n1 670583 MDZSGFGCXGNPMB-CQSZACIVSA-N 495.388 4.607 0 50 JJAA COc1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)Cl)n3n2)cc(OC)c1OC 720584 XXDTWWZANJTLHY-UHFFFAOYSA-N 478.839 4.556 0 50 JJAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4cccc5ccccc45)c(N)c23)CO1 2249724 OLUKVXUSPYSLKJ-UHFFFAOYSA-N 488.613 4.972 0 50 JJAA Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 8598511 RMPQFDDKQVZQJF-UHFFFAOYSA-N 475.543 4.573 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(C)cc(C)c3)CC2)[C@H]1OCc1ccncc1 11787471 RKSQWKJLRDPXQO-IZLXSDGUSA-N 483.612 4.649 0 50 JJAA CC(C)Cn1c(CNC(=O)CCC(=O)c2ccc(F)cc2)nnc1SCCc1ccccc1 11839066 RANIGVZKVBFNHP-UHFFFAOYSA-N 468.598 4.687 0 50 JJAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)c2cccc(-c4cccc(F)c4)c2)CC3)n1 11982270 FBACGOWUVPJFBK-RUZDIDTESA-N 457.549 4.755 0 50 JJAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NC[C@H](c3ccccc3)N3CCCCC3)c2C)n1 12191995 GDZNUNIPNKFTTR-AREMUKBSSA-N 496.615 4.603 0 50 JJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccccc3F)C2)cc1 15068159 DYXHGRKHDCLWJO-NOZRDPDXSA-N 490.604 4.534 0 50 JJAA Cc1ccc(/C=C(/NC(=O)c2ccccc2I)C(=O)Nc2ccccc2)o1 15723186 XQYYXVSSNFRWNU-CPNJWEJPSA-N 472.282 4.602 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccncc1 16488962 CRSDZSSLPXRFJW-QFIPXVFZSA-N 471.738 4.505 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](N(C)Cc2ccccc2)C4)c1 20233525 MQGMEZUMQICJGF-OAQYLSRUSA-N 459.615 4.699 0 50 JJAA C/C(Cl)=C/CON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188403 WHYSOFNAFFTHLZ-HAJRCLOISA-N 474.382 4.507 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 238950206 XCAQZBSZLIKKDG-DNVJHFABSA-N 476.916 4.568 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCCO2 253412746 RWTLLYJKCJKLRT-GOSISDBHSA-N 456.450 4.681 0 50 JJAA biogenic Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3Cc4ccccc4C[C@@H]3CN)cc12 1875342204 CZDNPAMVQFXYEP-LJQANCHMSA-N 450.995 4.634 0 50 JJAA CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 598586 BYYQYXVAWXAYQC-IBGZPJMESA-N 472.385 4.996 0 50 JJAA biogenic,in-vivo CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1 982913 VHIUBMBGRGBGBN-UHFFFAOYSA-N 474.604 4.612 0 50 JJAA Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)c1 1156792 DIPDZNWJXBIARZ-UHFFFAOYSA-N 477.409 4.901 0 50 JJAA CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1167407 DHSZNDYFHBIMEZ-UHFFFAOYSA-N 477.546 4.531 0 50 JJAA CCCCN(CCCC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)OC3 2334744 HHZJJEPOCPDGER-UHFFFAOYSA-N 474.671 4.609 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc(C(N)=O)c1C 2767608 FWINZEPMEHXKFE-IBGZPJMESA-N 454.573 4.804 0 50 JJAA O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2877322 HDXPBAHGCREGKO-UHFFFAOYSA-N 497.480 4.886 0 50 JJAA CCC1=NN(c2ccccc2)C(=O)[C@H](CC(=O)Nc2ccccc2)c2cc(OC)c(OC)cc21 4012405 FGSKSXAPKJYZJB-JOCHJYFZSA-N 457.530 4.977 0 50 JJAA CCOC(=O)c1c(N[C@@](NC(=O)CC)(C(=O)OC)C(F)(F)F)sc(CC)c1-c1ccccc1 8854913 SIPAUEIPTMBYGF-NRFANRHFSA-N 486.512 4.524 0 50 JJAA CC(C)c1ccccc1OCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)COc1ccccc1C(C)C 9833784 IYLXVDIPSBHOEI-DNQXCXABSA-N 466.622 4.935 0 50 JJAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1cc(C(C)C)n[nH]1 11789460 YIUOFEOVJCSNNF-UHFFFAOYSA-N 457.534 4.608 0 50 JJAA O=C([C@@H]1CC=CCC1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 11872084 HMYAVXSNPVHEMB-RUZDIDTESA-N 460.618 4.945 0 50 JJAA O=C(c1ccco1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 11996971 HCHGWOVPGYUBSG-UHFFFAOYSA-N 487.644 4.571 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)NCc3cccc(C(F)(F)F)c3)CCC(=O)N2)cc1 12218815 VGPBGSXSKWKOBP-QFIPXVFZSA-N 450.526 4.715 0 50 JJAA COc1ccccc1[C@]1(CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC(=O)N(C2CCCC2)C1=O 12245424 CGKXICKEAISAPM-LXFBAYGMSA-N 478.564 4.527 0 50 JJAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12278568 SQIUPMCAFYICEX-MUUNZHRXSA-N 497.639 4.981 0 50 JJAA COc1cccc(-c2cc(C(=O)N[C@@H](C)[C@H]3CCCO3)c3cc(Br)ccc3n2)c1 12383322 GCWVHTQEVJGZDT-RCDICMHDSA-N 455.352 4.970 0 50 JJAA COc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1Cl 12649857 WLMBGNPQZRLAQH-BRRVFRNMSA-N 465.779 4.637 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1c(F)ccc(F)c1F)CC2 14878672 MJIILQASBUIWNK-RPWUZVMVSA-N 470.491 4.730 0 50 JJAA COc1cc(CN2CCC([C@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)ccc1O 14965145 RXRSVVSDTHAISV-SANMLTNESA-N 480.628 4.537 0 50 JJAA COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O[C@H](C)C(=O)O 16225483 DHLNPVXHXYTJDJ-RGVUVNHFSA-N 465.886 4.576 0 50 JJAA Cc1cccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 19908538 GISKQVWDQNTBAM-GOSISDBHSA-N 469.651 4.731 0 50 JJAA CCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 101471340 UUSWECBWCKDPDI-HXUWFJFHSA-N 474.358 4.841 0 50 JJAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1I 140568992 UHRDEPYWFJTDPH-UHFFFAOYSA-N 464.256 4.876 0 50 JJAA COc1ccc([C@@H]2[C@H](C(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)c3ccccc3C(=O)N2C)cc1 223218222 IZRQHUKOZVTOJS-TWJOJJKGSA-N 482.584 4.996 0 50 JJAA COc1cccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4C(=O)O)Oc4c(OC)cccc4[C@H]3C2)c1 245256552 RDCLOEQUFWXZFR-IBVKSMDESA-N 490.512 4.662 0 50 JJAA biogenic Cc1ccc([S@](=O)(O)=Nc2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)cc1 334157003 HRFVQRBZPVWHJN-UHFFFAOYSA-O 456.551 4.696 0 50 JJAA O=C(NC[C@H]1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)C1)Nc1cccc(F)c1 1875342472 SXYXUMUJCIMTMW-LJQANCHMSA-N 495.530 4.895 0 50 JJAA C[C@]1(C(=O)N2CCC[C@H](CCn3cc([C@H]4CC5CCC4CC5)nn3)CC2)Cc2ccccc2C(=O)O1 1875343527 MGIRSUMXUMGXOK-OSWQVVMUSA-N 490.648 4.762 0 50 JJAA C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(O)c1 1875386876 BNYQFEKMSAJYCY-QHCPKHFHSA-N 487.453 4.564 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(OC)c(Cl)c2)cc(OCC)c1OCC 724558 UTKXAKQZIUNEMN-UHFFFAOYSA-N 452.960 4.672 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1OC 1111110 RONXFEKTXUDVNJ-UHFFFAOYSA-N 494.491 4.800 0 50 JJAA COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccccc1 1175461 OKVBQGYHAPGBQE-SANMLTNESA-N 493.563 4.927 0 50 JJAA Cc1cc(Br)ccc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O 1207152 WMWIYMMKZRJQEV-UHFFFAOYSA-N 461.271 4.727 0 50 JJAA O=S(=O)(CCCCC(Cl)(Cl)Cl)Nc1ccc(I)cc1 2697232 AMNIUTLBBXXHHF-UHFFFAOYSA-N 456.560 4.573 0 50 JJAA COc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 2859221 REMOBLRDAXBDDR-UHFFFAOYSA-N 452.576 4.724 0 50 JJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)cc1OC 11790023 VKTMJVNPXFCLCR-UHFFFAOYSA-N 489.551 4.549 0 50 JJAA CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 12382365 XERVDXMMBJQOAM-UHFFFAOYSA-N 463.603 4.998 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C(=O)CSc2ccccn2)CC1 12508761 NZTVGUYPTGSJGV-HSZRJFAPSA-N 497.661 4.996 0 50 JJAA CN1CCN(Cc2ccc3c(c2)CN(C(=O)CCc2ccccc2)CCO3)[C@@H](c2ccccc2)C1 299761632 XBKCSTVKHQSVMN-MUUNZHRXSA-N 469.629 4.529 0 50 JJAA COc1ccc(CN[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)c(Br)c1O 1875325163 IRRFLWUXSURRTM-QGZVFWFLSA-N 483.362 4.851 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1OC 1067803 GXNALMGGRRPPGM-SIKLNZKXSA-N 486.494 4.759 0 50 JJAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1F 1164872 HYDDNVXWZXBVCB-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1218811 OACSXWHHXRJTJB-MRXNPFEDSA-N 479.216 4.955 0 50 JJAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1 2865258 QRTNCVUIPDZKAM-UHFFFAOYSA-N 471.623 4.734 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(C)c(Cl)c2)cc1 2979000 SNHZPDJNGCPVOX-UHFFFAOYSA-N 451.032 4.949 0 50 JJAA Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc(C(C)C)cc1 8596906 RKLNICCYRGLWAA-UHFFFAOYSA-N 490.025 4.622 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc(O)cc2)CC1 12038214 BJFCPEXGTCHPGZ-MHZLTWQESA-N 450.602 4.529 0 50 JJAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 14749801 OSNHLYJGQDWTCE-UHFFFAOYSA-N 470.617 4.590 0 50 JJAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 15777225 HJOUJZYKOSFKGB-LBPRGKRZSA-N 461.640 4.738 0 50 JJAA COc1ccc(C)cc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 20234401 ZBKNHDRDTHXOCS-UHFFFAOYSA-N 492.641 4.680 0 50 JJAA CCOC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Cl)c1 22184735 FFCJHQWADDVXRO-HZHRSRAPSA-N 478.932 4.935 0 50 JJAA CCOc1ccccc1[C@H]1CC(c2ccc(NS(=O)(=O)CC)cc2)=NN1C(=O)c1ccsc1 170618396 VMYYWHFTIPVLKI-JOCHJYFZSA-N 483.615 4.900 0 50 JJAA COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(C[C@H]2CCCN3CCCC[C@@H]23)C4)cc1OC 229711447 LCHPQVANSHXVPE-YKSBVNFPSA-N 490.600 4.894 0 50 JJAA COc1ccccc1-c1cc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)noc2n1 1875252507 UDAOMKZYQCCEDV-HSZRJFAPSA-N 498.583 4.925 0 50 JJAA C[C@@H](c1ccc(Br)cc1)c1noc(Cn2cnc3ccc(Br)cc3c2=O)n1 1875334869 ISUSZTLIFWNMOM-NSHDSACASA-N 490.155 4.505 0 50 JJAA Nc1nc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)nc(Nc2ccccc2)n1 1093851 RKLMLGIHKNLIKR-UHFFFAOYSA-N 466.574 4.797 0 50 JJAA COc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1198126 CCGMIIMKNAHAFV-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA Nc1cc(=O)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1CCc1ccccc1 1432656 ZCELRJCBDRWYBE-UHFFFAOYSA-N 486.622 4.990 0 50 JJAA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751765 VZKCKUBTPNIKIU-QHCPKHFHSA-N 495.528 4.686 0 50 JJAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 6348651 OWAWUACIWYYLKH-UHFFFAOYSA-N 497.926 4.574 0 50 JJAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccc(C)c(C)c3)nc3ccccc23)CC1 11913423 AXWAPIHCWFQYAV-UHFFFAOYSA-N 481.600 4.512 0 50 JJAA Cc1cccc2cc(CNC[C@H](C)c3ccccc3)c(N3CCC(N4CCC(O)CC4)CC3)nc12 11996198 DNHBHMNNJRLVTD-QHCPKHFHSA-N 472.677 4.862 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)CC2)nc2ccccc12 12035355 CYQOOHVGUUWZAY-UHFFFAOYSA-N 498.549 4.684 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc(F)c3)cnc2n1CCc1ccc(OC)cc1 14537863 JWKGSQLEMYHWND-UHFFFAOYSA-N 490.535 4.784 0 50 JJAA CCc1noc(C)c1C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 14971965 AKBATRXJKXKAQO-UHFFFAOYSA-N 451.611 4.659 0 50 JJAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 14976918 YLZWIOAJYBUHQA-NRFANRHFSA-N 482.441 4.774 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 14993582 JTIQPSHMRAJHIM-RMKNXTFCSA-N 496.589 4.962 0 50 JJAA CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1 220792196 XRPSUWYWZUQALB-UHFFFAOYSA-N 486.503 4.714 0 50 JJAA COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221950195 BPFVUFBIBRWHNN-XAQRPHPSSA-N 470.791 4.953 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239403205 RPYLVDPUFAOQFX-QPOHIBMRSA-N 488.893 4.716 0 50 JJAA COCc1c(C(=O)N2CCN(C3CCCCC3)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 299797878 ORYOWJOBNCHJCR-UHFFFAOYSA-N 487.644 4.595 0 50 JJAA Cc1ccc(C(=O)N2CCC([C@H]3C(=O)Nc4ccccc43)CC2)cc1NC(=O)c1ccccc1F 1322331840 DTECJRKMFMRBRG-RUZDIDTESA-N 471.532 4.975 0 50 JJAA C[C@@H](NC(=O)C(C)(C)N1C(=O)c2ccccc2C1=O)c1nc(-c2ccc(Br)cc2)cs1 2325877356 PIVHKAWDOMFJRQ-CYBMUJFWSA-N 498.402 4.825 0 50 JJAA CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 622428 CJWOGLWGARYFPF-UHFFFAOYSA-N 465.413 4.803 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 824335 CUBXYVLJUDZJMH-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA Cc1sc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 956407 CRKVKJHXGNTNOF-JOCHJYFZSA-N 467.550 4.965 0 50 JJAA Cc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 2163611 RHAYCBATNMAWPN-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(COc4ccccc4Cl)o3)sc2c1 2463921 QQQRJBRYIMRRIS-UHFFFAOYSA-N 462.936 4.778 0 50 JJAA CCCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OC 2818450 DFUXIJSGNGVFAO-LJQANCHMSA-N 490.423 4.678 0 50 JJAA O=C1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C2(CCCCC2)O1 2870715 CMGOPALARIONDJ-IBGZPJMESA-N 471.351 4.906 0 50 JJAA COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc12 8439276 SRLQFKUIISMELA-UHFFFAOYSA-N 458.319 4.652 0 50 JJAA Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 11789122 GFJWEWIYOHWXOP-LJQANCHMSA-N 454.958 4.552 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC(Oc3ccccc3Cl)CC2)(Cc2ccc(F)cc2)N1 12204563 GWERZKUWEALOQF-RUZDIDTESA-N 458.961 4.521 0 50 JJAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC(CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 12380652 ZHOGOTUXAGCQTQ-SJORKVTESA-N 479.404 4.583 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3sccc3C)cc12 14749274 SPKNNMKDWUHLFG-QAPCUYQASA-N 484.622 4.969 0 50 JJAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2c(F)cccc2Cl)CC1 14995026 AKMIHWKRZMALGC-UHFFFAOYSA-N 452.043 4.565 0 50 JJAA COC(=O)[C@@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1ccc3ncccc3c1)CC2 14995916 APYYWHDBJCJEAK-MHZLTWQESA-N 493.607 4.944 0 50 JJAA COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20275046 ZMDJUHYWQHWVQQ-UHFFFAOYSA-N 453.589 4.646 0 50 JJAA COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc1O 253471345 PWEKDJJCHQRYGM-CQSZACIVSA-N 464.301 4.836 0 50 JJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 299776398 BAILKBOJNUWCCQ-WNCULLNHSA-N 466.585 4.905 0 50 JJAA NC(=O)[C@H]1CCCN(Cc2ccc(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)cc2)C1 303164909 VUDVZZRRGNYKKA-FQEVSTJZSA-N 499.640 4.805 0 50 JJAA O=C(Nc1cccc2nc(O)[nH]c12)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2 1875309864 RWUPNVRIUZXBQE-LZPCYPMJSA-N 497.599 4.632 0 50 JJAA Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N1CC[C@](O)(c2ccc(C(F)(F)F)cc2)C1 1875310764 BQNACUYMNRPZOQ-HSZRJFAPSA-N 463.500 4.525 0 50 JJAA CC1(C)OCC[C@@H]1n1nc(-c2ccc(Cl)cc2)nc1CCCn1c(=O)oc2ccccc21 1875348588 WCYJWVJHNZOCMS-FQEVSTJZSA-N 452.942 4.879 0 50 JJAA O=C1COc2c(cc(C(F)(F)F)cc2NC(=O)NC[C@H](O)c2ccc(-c3ccccc3)cc2)N1 1875351570 ATACPVRRVCQILR-FQEVSTJZSA-N 471.435 4.558 0 50 JJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1 659236 NCCGKTJTIUZCEP-UHFFFAOYSA-N 453.878 4.745 0 50 JJAA COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1OC 901358 SRNJKDWJXMSSCW-UHFFFAOYSA-N 455.483 4.972 0 50 JJAA CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cc(Cl)ccc1Cl 1098636 WHFLALNLKIKKTC-UHFFFAOYSA-N 477.413 4.988 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2)cc1 1174509 NQNVXTXGLSNJEP-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1232329 XUQNQYZSVBMIAB-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2N=CNC2=N3)cc1OC 1317986 ZLOXZSPWOHHTGU-IZZNHLLZSA-N 452.514 4.816 0 50 JJAA COc1cc2c(c(OCc3ccccc3)c1OC)CCN(C)[C@@H]2Cc1ccc(OC(C)=O)cc1 4566002 OETZPYPBIYXPFK-RUZDIDTESA-N 461.558 4.980 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)C1CCCCC1 12099547 QYEKYLHCYUBKQI-MHZLTWQESA-N 460.618 4.810 0 50 JJAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(O)cc1 12282632 JIRIJUMGTCCZHX-RPBOFIJWSA-N 468.569 4.765 0 50 JJAA Cc1cc(C)n(C[C@H](C)CNC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615951 BNRYPRQJYUURSU-CYBMUJFWSA-N 461.513 4.985 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 20908505 IOXQJHWMMROOTK-IBGZPJMESA-N 451.542 4.997 0 50 JJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc(F)cc2)sc(C)c1C 247824370 IWPWPOQEYJTQHH-OPJGWUQDSA-N 474.598 4.597 0 50 JJAA aggregator C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@@H]1CCC(=O)N(c2cccc(F)c2)C1 1349910109 AVKVSMHWINSQSC-QLVMHMETSA-N 464.459 4.576 0 50 JJAA CC(=O)N1c2ccc(S(=O)(=O)N3C[C@H](c4ccccc4)O[C@@H](c4ccc(F)cc4)C3)cc2C[C@H]1C 1875256826 RWWRYJJCLOZWFD-PZYXKGHLSA-N 494.588 4.627 0 50 JJAA O=C(O[C@@H](C(=O)NCc1ccccc1)c1ccccc1)c1cc(Cl)nn1-c1ncccc1Cl 1875340629 LCSQNXUYPOAACI-OAQYLSRUSA-N 481.339 4.789 0 50 JJAA COc1ccccc1N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1 649283 LUOSQGYUUMXFTJ-UHFFFAOYSA-N 477.515 4.613 0 50 JJAA Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1 1076196 YWLRQEOGFSJYDH-QGZVFWFLSA-N 458.967 4.705 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1135320 FIYDLTVYEFCVRR-UHFFFAOYSA-N 486.977 4.775 0 50 JJAA COc1ccc(-c2c(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc3oc(=O)sc23)cc1 1154390 WWNQKTNGPFYJGG-UHFFFAOYSA-N 468.483 4.775 0 50 JJAA biogenic COc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 1244360 MVQOZKYJCIIVFH-UHFFFAOYSA-N 496.390 4.831 0 50 JJAA O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1440761 BJEXNYPBZHNXLH-UHFFFAOYSA-N 498.490 4.664 0 50 JJAA CCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)c1 2235403 ZFHMXBMCQLVQJI-UHFFFAOYSA-N 475.574 4.653 0 50 JJAA Cc1cc(C)cc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c([nH]c4ccccc43)c2=O)c1 2720695 QKAAMDSHJMVAMC-UHFFFAOYSA-N 460.603 4.834 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(F)cc1 2812391 GUWYKSOLENAWNY-UHFFFAOYSA-N 472.476 4.693 0 50 JJAA Cc1cc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)ccc1Br 2864428 ALBOTUONNBJOQL-UHFFFAOYSA-N 489.391 4.955 0 50 JJAA Cc1nc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cs1 11782471 SRUZTOGTOSFITF-OAQYLSRUSA-N 453.633 4.749 0 50 JJAA COc1cccc(CCC(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1 11787616 PFDSUJCGXUHVEF-LJQANCHMSA-N 469.994 4.580 0 50 JJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)CC3CCCC3)c(N3CCCC3)nc2c1 11789050 LDTPPICBVXVLQG-XMMPIXPASA-N 451.611 4.932 0 50 JJAA CN(CCc1ccccc1)C(=O)c1nc2sccn2c1CN1CCC[C@@H]1c1nccs1 12305086 ZUGJHKGBGUOCNZ-GOSISDBHSA-N 451.621 4.504 0 50 JJAA CCC[C@@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CCc2ccccn2)C1=O 14883902 CZRASEQMPRBNEZ-VWLOTQADSA-N 488.554 4.646 0 50 JJAA Cc1ccc([C@H](C)CCN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)o1 15006640 FCKUEOGLBRZELJ-RLWLMLJZSA-N 462.638 4.911 0 50 JJAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1cccc(Br)c1 16474241 QVYRSVFGPGHECI-QFIPXVFZSA-N 470.367 4.743 0 50 JJAA CC1(C)OC(=O)C2(C(=O)O1)[C@@H]1c3ccccc3C=NN1[C@@H](C(=O)C(C)(C)C)[C@H]2c1ccccc1Cl 227072520 SAGVVZUJLGOLGD-NJYVYQBISA-N 494.975 4.634 0 50 JJAA CC(C)(C)C1CCC(CC(=O)NC2CCN(C(=O)C3CC3)CC2)(N2Cc3ccccc3C2=O)CC1 888105550 PDSWPJHCAHOOSR-UHFFFAOYSA-N 479.665 4.525 0 50 JJAA CCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c(C)n1 656659 AWTJGYZUGSWLHJ-WUXMJOGZSA-N 484.394 4.891 0 50 JJAA COc1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1C 694061 QVGBLAWWFZNWJL-UHFFFAOYSA-N 491.548 4.613 0 50 JJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 912955 BWCRSIAXCOZABQ-UHFFFAOYSA-N 475.397 4.774 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCN(C(=O)c2c(-c3ccccc3)noc2C)CC1 1033998 SUWUGKHKSNTVMT-UHFFFAOYSA-N 470.529 4.602 0 50 JJAA COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(Br)c(C)c2C)CC1=O 1072273 JBMUQAVFTBETEJ-CYBMUJFWSA-N 451.748 4.720 0 50 JJAA C[C@]1(C(=O)c2ccc(Br)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)NCc1ccccc1 1117134 IKQJSVUDUFHUBP-BYXVTNLJSA-N 490.353 4.657 0 50 JJAA CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(I)cc2)C1=O 1176686 MFXDZUOHUQFWDK-YBEGLDIGSA-N 451.285 4.536 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cc(Cl)ccc2Cl)cc1 2884080 FGCGRLHVECXULP-UHFFFAOYSA-N 455.407 4.900 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cccc(Cl)c2C)cc1 2980734 MGRJRGDXKZZPBR-UHFFFAOYSA-N 472.950 4.520 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccc(C)c3)C2)n1 11972390 PRHJFMISRXIUIY-HXUWFJFHSA-N 479.577 4.876 0 50 JJAA O=C1N[C@](Cc2ccccc2Cl)(C2CCN(Cc3ccsc3)CC2)C(=O)N1CC1CC1 11997184 UTXPYXWJDOPDID-XMMPIXPASA-N 458.027 4.557 0 50 JJAA CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1csc(-c3cccs3)n1)CC2 12051344 NQJBECHFYXCFCD-YADHBBJMSA-N 495.670 4.888 0 50 JJAA CCc1nc2cc(C(=O)N(C)Cc3ccccc3)cc(NC(=O)c3ccccc3OC)c2n1C 12168023 NBIJTJDZJGDCKK-UHFFFAOYSA-N 456.546 4.669 0 50 JJAA Cc1ccccc1[C@H](NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)c1ccncc1 12247423 PSDQRVYVACBYQW-MUUNZHRXSA-N 478.600 4.780 0 50 JJAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccoc3)cnc2n1Cc1ccccc1 14535867 VYNMKDSINGLSHP-UHFFFAOYSA-N 481.512 4.724 0 50 JJAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 16267330 NKMLVKNEMDDARD-UHFFFAOYSA-N 492.626 4.615 0 50 JJAA O=C(C[C@@H](CN1C(=O)c2ccccc2C1=O)c1ccccc1)Nc1c2c(nc3c1CCC3)CCCC2 19892879 OPPFZFOPQUUNEH-FQEVSTJZSA-N 479.580 4.858 0 50 JJAA Cc1ncsc1CCCNC(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 20119004 PZBDIWGQYVQSOC-QHCPKHFHSA-N 453.583 4.665 0 50 JJAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F 1875288344 XPSNENPOTAPTSO-VHDOKJHQSA-N 484.526 4.709 0 50 JJAA NC(=O)c1cc(C(=O)Nc2ccc(Nc3ccc(F)cc3)c3ccncc23)nn1-c1ccccc1 1875305542 DOTOCTYPGFMFRU-UHFFFAOYSA-N 466.476 4.654 0 50 JJAA C=CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cnccc1C 1875387491 KDYIZRYIYCWRRO-RUZDIDTESA-N 465.956 4.797 0 50 JJAA COc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c1 660501 MQHRPQZZTDEIRJ-UHFFFAOYSA-N 453.527 4.709 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)sc2c1CC[C@H](C)C2 951874 QNEHESUMILNBIF-KGLIPLIRSA-N 499.658 4.585 0 50 JJAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl 1075274 RSXQATXYAWOPML-UHFFFAOYSA-N 472.998 4.838 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 1140088 HKEKITBOWLXEAC-UHFFFAOYSA-N 470.616 4.782 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccc2c(c1)OCO2 1474818 DWVWPVIISMJWIS-UHFFFAOYSA-N 495.354 4.852 0 50 JJAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCn2nc(C)c(Cl)c2C)cc1 2733896 ARDXYNYPQAYZAI-UHFFFAOYSA-N 496.036 4.993 0 50 JJAA CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 2841074 QXRYWAATIMLZFC-JOCHJYFZSA-N 479.650 4.852 0 50 JJAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 2869020 DRHNEIGRPPODDG-UHFFFAOYSA-N 471.271 4.669 0 50 JJAA CC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2916105 RMIUSAJLPPDORE-UHFFFAOYSA-N 456.951 4.685 0 50 JJAA O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccccc1I 2979535 LVLRKMIWAOQCII-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccncc3)CC2)c1)Cc1cccc2ccccc12 12037722 UXJZCURDAHKEOZ-UHFFFAOYSA-N 494.639 4.704 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12191641 LBKZIGUUQOPDQB-SANMLTNESA-N 478.612 4.552 0 50 JJAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1cccc(OCc3ccccc3)c1)CC2 12455372 RENJNBSBZKZBPF-HHHXNRCGSA-N 455.602 4.622 0 50 JJAA CCn1cc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)c(C(=O)NC2CCCCC2)n1 13960930 LGHHSWZSCDQSFJ-UHFFFAOYSA-N 485.592 4.569 0 50 JJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CSc2ccccc2)CC1 14880774 NZKXKVNEMKMJBI-QHCPKHFHSA-N 460.590 4.775 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)C3CCCCC3)CC2)N(C)C(=O)c2cccnc2)c1 14885365 FPWUBSLMTIYIAF-AREMUKBSSA-N 463.622 4.592 0 50 JJAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)Cc1ccc(N3CCNC3=O)cc1)C2 14888702 UMRQWPMKZNGZTA-UHFFFAOYSA-N 491.975 4.509 0 50 JJAA CC(C)Cn1cc(C(=O)N[C@@H](C)c2ccccc2Cl)c(=O)c(C(=O)N2CCCCCC2)c1 14994428 CQJIETHVAUCCME-SFHVURJKSA-N 458.002 4.665 0 50 JJAA CN(C[C@H](CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1)S(=O)(=O)c1ccccc1 15307263 KWSXCAYEGDPJKU-NRFANRHFSA-N 492.626 4.638 0 50 JJAA O=c1c2cc(Cl)cc(Cl)c2nc(CN2CCOCC2)n1-c1ccccc1C(F)(F)F 16319581 WRLACRNLZAWEGF-UHFFFAOYSA-N 458.267 4.544 0 50 JJAA O=C1CC[C@@H](N2CCN([C@@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccc2ccccc2c1 23505369 LSQZSIPVNUGXPC-LOYHVIPDSA-N 467.657 4.896 0 50 JJAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N(Cc1ccccc1)c1ccccc1 239310327 IJFLTCOGBKFTSX-ULGQTVBUSA-N 478.592 4.862 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccccc4C)c4sc(=O)[nH]c4S[C@H]23)cc1 247663693 VCYGCBBCDCTNDH-GELPZEIDSA-N 488.634 4.731 0 50 JJAA O=C(c1[nH]nc2c1CCCC2)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 299780370 PWIPATXEXZCXND-QHCPKHFHSA-N 477.580 4.871 0 50 JJAA C[C@H](c1ccc(F)cc1)N1CC[C@@H](NC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 1875351764 HVLZBFDCQUXXLP-FQRUVTKNSA-N 497.574 4.840 0 50 JJAA COCC[C@@H](Cc1cccc(Br)c1)C(=O)N[C@@H](C(=O)O)c1cccc(-c2ccncc2)c1 2325876125 LBKSEAFTZQQAPW-JTHBVZDNSA-N 497.389 4.648 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O)c1ccc(Br)cc1 629998 USZDJIOPMOQOOT-UHFFFAOYSA-N 498.716 4.943 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc(C)c1Cl 676902 CJMJLQWFJFVQSJ-UHFFFAOYSA-N 472.994 4.795 0 50 JJAA O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Br)c2O)C1=O)Nc1ccccc1F 1011462 CKLGFWLDCKWTBE-NSIKDUERSA-N 485.718 4.622 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1181825 DAXMPJCBOSGZGW-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA COc1cc2c(cc1OC)[C@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccco1)CC2 2722685 QGIHJHHGWXNXQZ-NRFANRHFSA-N 475.497 4.530 0 50 JJAA Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Br 2732200 HUQUOONXQUJMDK-UHFFFAOYSA-N 478.807 4.690 0 50 JJAA COc1ccccc1NC(=S)N[C@@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 3130580 XPUFTMUOALDLGU-HNNXBMFYSA-N 462.786 4.604 0 50 JJAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1Cl 9235712 IYVSYEROQNHVRG-UHFFFAOYSA-N 451.935 4.779 0 50 JJAA C[C@@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 11910216 TYEWZXUYKNGNII-FQEVSTJZSA-N 483.568 4.793 0 50 JJAA O=S(=O)(Nc1cc2c(c3ccccc13)O[C@]1(N3CCOCC3)CCCC[C@H]21)c1ccccc1 19774766 HFLXQNRSNZOBAL-ZEQKJWHPSA-N 464.587 4.719 0 50 JJAA Oc1c([C@H](c2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22795373 ARQXLAGWDBTLAX-QFIPXVFZSA-N 489.576 4.803 0 50 JJAA CNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1CC(c1ccccc1)c1ccccc1 32582026 BEJOPVYKKHEHLW-YZNIXAGQSA-N 493.651 4.959 0 50 JJAA COc1ccccc1-n1c(/C=C2/C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O 32618015 QYYRPHISPNOVRS-GHRIWEEISA-N 474.314 4.650 0 50 JJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)[C@@H]4Cc5ccccc5O4)c3)CC2)c1C 55073040 CKIDLCHWTIRVPU-PMERELPUSA-N 499.655 4.514 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccc(F)cc4F)CC3)c2C(=O)N1Cc1cccc(Cl)c1 64120724 FCGCJGYCOGGDJG-UHFFFAOYSA-N 481.930 4.737 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 245329250 YSXACCSHMVKKEG-LZNKSJHBSA-N 477.516 4.819 0 50 JJAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCCC[C@H]43)C2=O)cc1 248341781 ZUCWNKPWEAFSLN-WIOPSUGQSA-N 451.954 4.841 0 50 JJAA O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 302957911 OCLBXMPYUCAUMA-DEOSSOPVSA-N 464.525 4.937 0 50 JJAA COc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)c3cc4ccccc4nc3O)c2)c1 1875252857 ITXZWRYXKHFVCS-OUKQBFOZSA-N 454.482 4.958 0 50 JJAA CCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(N3CCc4ccccc43)cc2)cc1OC 1875254136 QISYVGANNNITKE-GOSISDBHSA-N 459.546 4.604 0 50 JJAA O=C1c2ccccc2C(=O)N1CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 628444 ADQIJWAWQWNKGF-UHFFFAOYSA-N 487.606 4.714 0 50 JJAA C[C@H]1CN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1 1052948 PYNOWBFWOQHBEL-KBPBESRZSA-N 450.919 4.581 0 50 JJAA O=C(COc1ccccc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccc(F)cc1 1124432 YDBHOIREHZECAC-UDWIEESQSA-N 465.868 4.594 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(C)cc3)cc2)cc1 1147070 HDLZPBHJDNNZEA-UHFFFAOYSA-N 456.589 4.676 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 1160885 RHRYGNPPYMSJIG-UHFFFAOYSA-N 472.994 4.529 0 50 JJAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCCCO)cc1 2280015 ZDIMGNYHPLDBNZ-KGENOOAVSA-N 489.355 4.532 0 50 JJAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl 2666995 SHXFTDRUATVLSE-LBPRGKRZSA-N 450.741 4.850 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 8682842 GPEHNVLFPXCMIT-UHFFFAOYSA-N 474.573 4.837 0 50 JJAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12159498 FTHJERAKGAVBDH-HHHXNRCGSA-N 483.612 4.938 0 50 JJAA Cc1nn(C)c(Cl)c1CN1CCC2(CC1)C[C@@H]2C(=O)NCC1(c2ccccc2)CCCC1 12204888 POPOVZBWAJLNSS-JOCHJYFZSA-N 455.046 4.612 0 50 JJAA O=C(c1ccc(-n2ccnc2)cc1)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 12217758 DIOGVOFMCYHLCF-MHZLTWQESA-N 468.557 4.668 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccccc1C(F)(F)F 12572486 BAMPKPFGOJQBMY-INIZCTEOSA-N 454.876 4.758 0 50 JJAA Cc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)s1 14747910 XDJRQUYMEPBIMO-UHFFFAOYSA-N 488.657 4.883 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 14966164 RQRQDLRHGNSGGD-FPTDNZKUSA-N 488.531 4.665 0 50 JJAA O=C1C[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 707696 FMJOHSNMJOCLSG-HXUWFJFHSA-N 497.334 4.697 0 50 JJAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3N2)cc1 714931 VXAVQJDQPAVANR-VXKWHMMOSA-N 487.501 4.953 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CC)(c5ccccc54)[C@@H]3C2=O)cc1 854658 IELSEQGBNQCJCN-UDXLVXBTSA-N 451.522 4.824 0 50 JJAA C[C@@H](C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1)N1C(=O)c2ccccc2C1=O 991740 YFPIFXTYCMCLEB-AWEZNQCLSA-N 465.303 4.865 0 50 JJAA CC(=O)Nc1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2-c2ccccc2)c1 995925 NMCKPOAWNQFFKU-UHFFFAOYSA-N 472.574 4.569 0 50 JJAA COc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1 1459182 ATGLEEZFNQYXMD-UHFFFAOYSA-N 485.515 4.741 0 50 JJAA O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)Nc1ccc(I)cc1 2885574 CEMRDUXYSZPOAG-UHFFFAOYSA-N 479.183 4.531 0 50 JJAA Cc1ccc(N(Cc2ccc(C(=O)NCCSCc3ccccc3)cc2)S(C)(=O)=O)cc1C 2979058 FARWDZFVAIZZDL-UHFFFAOYSA-N 482.671 4.933 0 50 JJAA O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1cccc(Cl)c1 8595639 FXQFTDQDHGRMSQ-XMMPIXPASA-N 499.926 4.536 0 50 JJAA aggregator COC(=O)c1cc(CNC(=O)[C@@H](c2ccccc2)C2CCCC2)cc(NC(=O)Cc2cscn2)c1 12203418 ZQPRHOSRGQQPTO-VWLOTQADSA-N 491.613 4.701 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCSCC3)cnc2n1CCc1c[nH]c2ccccc12 14753872 YAUPVIWMQOPDQX-UHFFFAOYSA-N 491.617 4.813 0 50 JJAA CN(C)Cc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cc1 1875306942 QKZYTHZQEOCRBI-QHCPKHFHSA-N 473.436 4.921 0 50 JJAA COC(=O)[C@H]1CN(S(=O)(=O)c2ccc3c(Cl)ccc(Cl)c3c2)Cc2ccccc21 2325819045 OZORTJCBBLYHLL-SFHVURJKSA-N 450.343 4.608 0 50 JJAA COc1ccc([C@H]2CCCN2C(=O)[C@@H](N)Cc2cc3cc(Br)ccc3o2)cc1F 2325829864 UVONKFMKJUMGPP-RBUKOAKNSA-N 461.331 4.577 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)OC[C@H]3CCCN4CCCC[C@@H]34)c2n1 974209 VGDAQBDEZHYPBP-UZLBHIALSA-N 470.520 4.764 0 50 JJAA COc1ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)cc1 1112646 KRZQCGZXCNNWCU-UHFFFAOYSA-N 472.614 4.892 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1 1126201 DMLRHXBTTGTIPB-UHFFFAOYSA-N 498.819 4.549 0 50 JJAA CC(C)Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1=O 2549302 XHVDQLUZIAGSAG-UHFFFAOYSA-N 451.470 4.682 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1 2813432 FAONEZFQJOFQKR-UHFFFAOYSA-N 462.999 4.551 0 50 JJAA O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc(S(=O)(=O)NCCOc2ccccc2)c1 2862696 RXFWELMLYGJHGD-UHFFFAOYSA-N 472.566 4.963 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1cc(Cl)cn(Cc2ccc(C(F)(F)F)cc2)c1=O 3134444 BLGMSDRUDWFEMV-UHFFFAOYSA-N 464.827 4.608 0 50 JJAA COc1ccc(CC[C@@H](C)N2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1 11790440 YGSFBCHAGBXAOP-HXUWFJFHSA-N 489.641 4.696 0 50 JJAA C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 12417190 UOOFLYDKVMOSIY-HNAYVOBHSA-N 476.499 4.917 0 50 JJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN([C@@H]2CCc4ccccc4C2)CC3)cc1 14532356 JNSGOHRIFGVEMG-AREMUKBSSA-N 489.660 4.550 0 50 JJAA COc1cc(CN2CCC([C@@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)ccc1O 14965141 RXRSVVSDTHAISV-AREMUKBSSA-N 480.628 4.537 0 50 JJAA Cc1nc(N2CCC[C@H](NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)nc2cc(S(C)(=O)=O)ccc12 14995377 RNZNYEFCOOVGIZ-HFMPRLQTSA-N 482.694 4.673 0 50 JJAA Cn1c(C2CCC2)nc2cc(C(=O)N3CC=C(c4ccccc4)CC3)cc(NC(=O)[C@@H]3CCCO3)c21 14998374 BQMKTGHMBWOLEU-VWLOTQADSA-N 484.600 4.888 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 15004737 UETCRFJFAZEEHD-UHFFFAOYSA-N 487.575 4.765 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(F)cc2)cc1 16282514 VQNVHCZCKSXGII-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA COc1ccc(Cl)cc1N1CCN(CCCNC(=S)Nc2ccc(Cl)cc2C)CC1 16393234 CTUGGRYFGXQGET-UHFFFAOYSA-N 467.466 4.809 0 50 JJAA CCOC(=O)c1cnc2ccc(Br)cc2c1NCCc1ccc(OC)c(OC)c1 19792116 LYBUSJBVXKPCMZ-UHFFFAOYSA-N 459.340 4.846 0 50 JJAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)c3ccc(F)cc3)cc12 20598682 IURQUPHAVDDWDE-UHFFFAOYSA-N 463.509 4.893 0 50 JJAA Cc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239287434 CTXLPCRWIFYCLQ-UALGEBADSA-N 477.358 4.567 0 50 JJAA COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(OC)c2C(=O)O)c1 245256551 RDCLOEQUFWXZFR-FNZWTVRRSA-N 490.512 4.662 0 50 JJAA biogenic Cc1ccc(/C=C2\C(=O)N(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3cc(Cl)ccc32)cc1 263586573 VXDVWKFYBZFTBM-WTCARBNBSA-N 471.988 4.774 0 50 JJAA biogenic CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1nnc(SCc2ccncc2)n1C 299768459 OTELURIRPWYPPB-UHFFFAOYSA-N 481.629 4.987 0 50 JJAA Cc1nonc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc2ccccc2c1 299776732 DLANZSBZRQMYAH-NOZRDPDXSA-N 476.577 4.722 0 50 JJAA COc1ccc2cc(CNC[C@@H]3COc4ccccc4O3)c(=O)n(Cc3ccccc3Cl)c2c1 299792078 FGFLPLZMLSXQAG-JOCHJYFZSA-N 476.960 4.641 0 50 JJAA Cc1nccn1-c1ncccc1CNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 726164565 XRVYAWXZBVSECL-YGPDHOBYSA-N 493.611 4.819 0 50 JJAA COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccccc1-c1n[nH]c2c1CCC2 1875255538 ZQHOQUVYJYZSJP-UHFFFAOYSA-N 482.787 4.791 0 50 JJAA COc1cc2c(N[C@]3(c4ccc(Br)cc4)C[C@H](O)C3)ncnc2cc1Br 2325839824 GLFIQJDOKLOKEV-XVDXERDNSA-N 479.172 4.626 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1 636670 XVTSZCBYKFCLDW-UHFFFAOYSA-N 499.858 4.742 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)c(C(N)=O)c1C 1200443 INUITULBSPLFRD-UHFFFAOYSA-N 489.553 4.808 0 50 JJAA CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(C)cc3)cc12 1207913 PHGZBVHBPZSTQY-UHFFFAOYSA-N 452.326 4.790 0 50 JJAA COc1ccc(-c2n[nH]c(S[C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)n2)cc1 1249501 CFTDPSBNSMEAJR-NRFANRHFSA-N 472.526 4.697 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 2890484 GAUIQEJBKAKXLZ-UHFFFAOYSA-N 464.465 4.832 0 50 JJAA COc1ccc(CCNC(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)cc1OC 8598397 LNHAHCFYWLJOTL-UHFFFAOYSA-N 490.579 4.769 0 50 JJAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2cccs2)[C@@H]3OC)c(OC)c1 11838989 YGFZCZBSEMRJQT-FTJBHMTQSA-N 492.641 4.799 0 50 JJAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N(C)[C@@H](C)c3nc(C)cs3)c2C2CC2)n1 12121848 IKVKQRPQLGVYHV-INIZCTEOSA-N 474.590 4.813 0 50 JJAA COc1ccc(C(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)c(OC)c1OC 12242203 BSWOXIOFPXOIEM-UHFFFAOYSA-N 467.541 4.946 0 50 JJAA CCOC(=O)N1CCC(NC2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)CC1 12246882 ISRSEFIQMYICDW-UHFFFAOYSA-N 492.664 4.827 0 50 JJAA COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1OC 14887335 ZQCVBYARDPGUIS-UHFFFAOYSA-N 470.573 4.803 0 50 JJAA O=S(=O)(Nc1ccc(N2CCC(N[C@H](c3ccccn3)C(F)(F)F)CC2)cc1)c1ccccc1 14982115 BMOHEGUVXSASNN-HSZRJFAPSA-N 490.551 4.744 0 50 JJAA CN(C)C(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc2c(c1)Cc1ccccc1-2 19883431 BNUHJLXLRKFCGA-LVXARBLLSA-N 468.626 4.958 0 50 JJAA CCCCOc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239310487 IMIYESDQVCVMOM-MAKNZWJESA-N 457.526 4.642 0 50 JJAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(OC)c2C(=O)O)cc1 245255044 FADJYTMLKZWTQA-FNZWTVRRSA-N 490.512 4.662 0 50 JJAA biogenic N[C@@H]1CCc2cc(C(=O)N3CCc4ccccc4[C@@H]3CCCc3ccccc3)ccc2NC1=O 1875360590 JAZCSTXBMWSGEL-VPUSJEBWSA-N 453.586 4.661 0 50 JJAA C[C@@H](c1ccccc1)N1CC[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)C1 2325849911 FIQOSQTZTGXYSM-JTSKRJEESA-N 463.969 4.944 0 50 JJAA COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3nc4ccccc4[nH]3)C2)cc1 827816 XMDHLJYIKHRENH-SFHVURJKSA-N 465.307 4.919 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OC)c1OC 881806 HOPWXWARLQRFTE-UHFFFAOYSA-N 463.515 4.647 0 50 JJAA COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1O 1011746 XTZOATUBLZMKKE-AUWJEWJLSA-N 487.702 4.900 0 50 JJAA CCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(NC(C)=O)cc3)c3ccccc23)ccc1C 1116576 WLLMUEMLSOCOFC-UHFFFAOYSA-N 475.574 4.605 0 50 JJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3n2)cc1 1212397 TXVZYSSZZWZFBX-UHFFFAOYSA-N 483.469 4.825 0 50 JJAA COc1ccc(CCNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)cc1OC 2755786 JAHMNORJOFZTCW-KUHUBIRLSA-N 480.512 4.595 0 50 JJAA CCCCc1ccc(S(=O)(=O)NNC(=S)Nc2ccc(Br)cc2Cl)cc1 2851048 VMWNCXFLKKRXML-UHFFFAOYSA-N 476.849 4.625 0 50 JJAA Cc1ccc(CN(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2995645 RUAFUOLJJYTFQP-IBGZPJMESA-N 456.995 4.717 0 50 JJAA CCOc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(NC(=O)c3cccc(OCC)c3)c2)c1 9906689 DHANRUUQCRTXJI-UHFFFAOYSA-N 489.572 4.825 0 50 JJAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N(C)Cc1nc(-c3ccccc3)cs1)C2 11999478 PAXFQKMBDRGOAX-GOEBONIOSA-N 482.631 4.655 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccc(F)cc2)C4)c1 12454348 BXFJACQVIGQCPD-OAQYLSRUSA-N 477.605 4.538 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCCCC3)cnc2n1Cc1ccccc1 14740495 GZPYYYOPBRVXSC-JOCHJYFZSA-N 476.577 4.733 0 50 JJAA COc1ccccc1[C@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)Cc2ccccc2O1 14986414 ZEKPZIAILKQIHH-HHHXNRCGSA-N 455.558 4.629 0 50 JJAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 15000711 SCCBNXADGPVHMM-UHFFFAOYSA-N 464.513 4.743 0 50 JJAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NC4CCCCCC4)C3)c2C1=O 15003032 ZDDVWPDNYSEGJQ-ZWKOTPCHSA-N 480.634 4.556 0 50 JJAA Cc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2I)cc1 15723025 CKUYMHWLZOJVLN-CPNJWEJPSA-N 472.282 4.602 0 50 JJAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(C)cc2)cc1 16448013 CBKHHNOSDVIPMH-VWLOTQADSA-N 499.567 4.846 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1cc(C(F)(F)F)ccc1F)CC3 19838056 WJCGFSDGOHFXAT-INIZCTEOSA-N 488.510 4.706 0 50 JJAA O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239165344 NZQPJCYRZTWRPB-OPLYSGQSSA-N 497.776 4.912 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239439135 ZMGVKWUZHQJSDC-TYIJSKFUSA-N 457.357 4.574 0 50 JJAA COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@@H]21 245312272 SJKMJYHPFIFAPZ-GSPCLOLRSA-N 478.976 4.788 0 50 JJAA COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253406984 JKRMMYMHBSZDBP-HSZRJFAPSA-N 481.552 4.830 0 50 JJAA biogenic COc1cccc(-n2nc(-c3cccc(OCc4ccccc4)n3)nc2[C@@H]2CCc3nnc(C)n3C2)c1 1875348008 FNAPIMSSINURDW-OAQYLSRUSA-N 493.571 4.547 0 50 JJAA COc1ccc([C@H](NC(=O)N[C@@H]2CCCN(C3CCCCC3)C2)c2ccccc2OC)cc1 2325829623 NYXSSXHJBQZVAP-RLWLMLJZSA-N 451.611 4.890 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)N2NC(C)=NC2=N3)cc1 638079 VOXLWZDTUPMREE-UIOOFZCWSA-N 452.514 4.898 0 50 JJAA COc1cccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)c1 991860 BYGSRFKLSIRISQ-UHFFFAOYSA-N 468.303 4.750 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)o2)cc1 1131031 FQEZBLSBHSAAFA-UHFFFAOYSA-N 495.342 4.697 0 50 JJAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 1196065 YYJLFMWCWOOILJ-UHFFFAOYSA-N 463.584 4.980 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(C)cc2)cc1 1219366 DYWXNBXYEAEFOM-UHFFFAOYSA-N 454.617 4.571 0 50 JJAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br 2136916 SSLVKVOIKUYVNT-UHFFFAOYSA-N 474.424 4.947 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3n2)cc1 2303402 JJVVZBVLKPTXGD-UHFFFAOYSA-N 481.965 4.608 0 50 JJAA CCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 6010209 VZOCTAWZKUZTMQ-UHFFFAOYSA-N 456.450 4.890 0 50 JJAA biogenic O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cc(I)ccc1Cl 9730654 WATMLGOOWLXZIV-UHFFFAOYSA-N 474.795 4.518 0 50 JJAA CC[C@@]1(C2CCN(Cc3ccc(SC)cc3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12159540 MVZSIZHRSIPHBP-MHZLTWQESA-N 481.662 4.572 0 50 JJAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)[C@@H]1CCO[C@@H](C(C)C)C1 14882751 SESDIZRLQDTINE-PXDATVDWSA-N 490.604 4.684 0 50 JJAA O=C(NCCCc1ccccc1)[C@@H]1CC12CCN(Cc1cccn1-c1ccc(Cl)cn1)CC2 14884794 CEODQHMJRXCGCA-DEOSSOPVSA-N 463.025 4.877 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 20235682 XADDEHTZVJZPSR-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA COc1ccc(CN2CCC(O)(c3ccc(Br)cc3)CC2)cc1Br 23283458 JQQQJGZHFCMINV-UHFFFAOYSA-N 455.190 4.704 0 50 JJAA CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 195405629 PRPDZNDCOIZYDH-GOVXZFTMSA-N 477.399 4.639 0 50 JJAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 225501033 IJLCJFIPVZAAKT-DEOSSOPVSA-N 481.518 4.521 0 50 JJAA O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cl)cc1Cl 239412421 SRIRLWDSWDIKEK-MVDTXMJBSA-N 454.309 4.770 0 50 JJAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@H]4CCCO4)cc3N2)cc1C 239433106 XFJMJZYIBGEUEF-SOLBZPMBSA-N 478.544 4.886 0 50 JJAA CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2084292145 FSDYSWOQSSJSKC-XXGMJKHBSA-N 487.450 4.945 0 50 JJAA O=S(=O)(Cc1ccc(OCc2ccccc2)nc1)Cc1ccc(OCc2ccccc2)nc1 2325771035 WZISCWPGVCSLRO-UHFFFAOYSA-N 460.555 4.750 0 50 JJAA Cc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 630297 JGQVYOGORCXLAA-QHCPKHFHSA-N 457.482 4.545 0 50 JJAA COc1cc(C(=O)Nc2ccc(Sc3nnnn3-c3ccccc3)c(Cl)c2)cc(OC)c1OC 645802 JBMRDLHYCXRSKO-UHFFFAOYSA-N 497.964 4.745 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 1198280 FVODYWIQIZQHCB-UHFFFAOYSA-N 460.555 4.991 0 50 JJAA Cc1nn2c(CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)nnc2c2ccccc12 1431620 VEAUENRPNSWLGJ-UHFFFAOYSA-N 463.950 4.635 0 50 JJAA Cc1cc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)ccc1Br 2982199 QAAQLYXTTLHVGK-UHFFFAOYSA-N 473.392 4.976 0 50 JJAA Cc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 2989508 JWLGWUFGABVPIR-UHFFFAOYSA-N 495.881 4.771 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 8384006 IFZKKDIGKOPLAC-VCHYOVAHSA-N 494.338 4.767 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1 9669132 PRNBEJTTZVBERW-UHFFFAOYSA-N 475.845 4.737 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)N1CCN(c3ccccc3)C[C@@H]1C)C[C@@H](c1ccsc1)O2 12052892 BPQKPAFNBGBCRH-LVXARBLLSA-N 461.631 4.730 0 50 JJAA CCCOc1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1OCC 13646555 GUDYYZOEVUNKOC-JWGURIENSA-N 463.603 4.851 0 50 JJAA COc1ccc2cc(CN(CCN(C)C)C(=O)c3csc(C)n3)c(-c3cccs3)nc2c1 15003179 BNUCPJZZOPVSOA-UHFFFAOYSA-N 466.632 4.941 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@@H](NCc1nc2ccccc2s1)CC3 20451519 SAKYJYOIGRHLOW-KRWDZBQOSA-N 476.602 4.902 0 50 JJAA O=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239046897 FYXBUSSMZWGJKH-OVXKCMKSSA-N 452.432 4.515 0 50 JJAA COc1cccc([C@@H]([C@@H]2C(=O)N(c3ccccc3)N=C2C)[C@H]2C(=O)N(c3ccccc3)N=C2C)c1OC 248017208 HWCFNAAYDFUGQA-GPOLMCQNSA-N 496.567 4.865 0 50 JJAA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)c(OC)c1OC 253415190 ZYAATMDHCYRKES-SFHVURJKSA-N 458.466 4.927 0 50 JJAA biogenic Cc1ccc(-c2ncco2)cc1NC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875287970 IDZNXNXOSLTXEA-SFHVURJKSA-N 480.532 4.763 0 50 JJAA O=C(Nc1nc(CC(=O)N2CC=C(c3ccccc3C(F)(F)F)CC2)cs1)c1cccc(O)c1 1875342354 NAVBQUYMOWGTKT-UHFFFAOYSA-N 487.503 4.978 0 50 JJAA COc1ccc(OC)c([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(C)cc2)c1 632232 UWRXZWLMVXVNBQ-IZZNHLLZSA-N 452.514 4.816 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 652988 HLJKFXDSWOTOPV-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)ccc1OC(=O)CC 684315 YRJXECMRTDZPGB-DEOSSOPVSA-N 494.573 4.809 0 50 JJAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(F)cc1 1137315 SWICXTKXLGMGPJ-HSZRJFAPSA-N 454.295 4.596 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1Cl 1192037 AUKCBEXHAUCGKO-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA Cc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)c(C)c3)cc2)cc1C 1206061 YBIDMRBLEMROFS-CLJLJLNGSA-N 464.606 4.624 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 1220416 TXNDNJFCUQMMOR-UHFFFAOYSA-N 476.554 4.691 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nc3ccccc3c2=O)cc1 2508167 PHDMFYPZTHVVIV-UHFFFAOYSA-N 496.386 4.888 0 50 JJAA COc1ccc(N([C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 2858889 BTASUVIROFXBGS-QGZVFWFLSA-N 456.589 4.640 0 50 JJAA COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 2882905 SDLBBBBMVSFJEX-UHFFFAOYSA-N 486.977 4.577 0 50 JJAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 2984296 MMEJHFSULPKGPF-UHFFFAOYSA-N 474.751 4.859 0 50 JJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCCCOc1ccccc1 8426212 YVJGPICKLSAGMQ-KQWNVCNZSA-N 492.984 4.967 0 50 JJAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1 9456048 IOUKBLORPQTQCX-UHFFFAOYSA-N 450.564 4.968 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)N1CCN(c2ccccc2)CC1 9473113 WCSXQDJRSVSIDA-UHFFFAOYSA-N 488.657 4.728 0 50 JJAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(C[C@H]3CC=CCC3)CC2)c1 12161680 YYVZREUWSISFMR-QFIPXVFZSA-N 481.710 5.000 0 50 JJAA CCc1c(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c(=O)cc(C)n1CCN1CCCCC1 12330770 QAPHYKWNFFPTAY-SANMLTNESA-N 471.645 4.919 0 50 JJAA CNS(=O)(=O)c1cc(NCc2cc(C)cc(C)c2)cc(C(=O)Nc2cccc(SC)c2)c1 14542157 NGRIOXDFGVHLLK-UHFFFAOYSA-N 469.632 4.798 0 50 JJAA CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)c(O)c(C)c1OC 14681710 ASBDWVACJRRBIZ-UHFFFAOYSA-N 460.523 4.699 0 50 JJAA biogenic,in-vitro COC(=O)c1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14974903 GQHUIGFMVIDLLE-SANMLTNESA-N 488.584 4.610 0 50 JJAA C[C@H](Cc1cccc(C(F)(F)F)c1)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 20272682 UQAYQKWZFWILJS-QGZVFWFLSA-N 484.522 4.775 0 50 JJAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1F 55575689 RPTRRWQPJXTKNR-OFVILXPXSA-N 492.595 4.935 0 50 JJAA COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1 216255371 HEDKTUDCXUIOAP-PVFTVIPPSA-N 493.985 4.796 0 50 JJAA COc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239231158 VAYHBOPVYGARIY-CXWWUJLYSA-N 497.378 4.659 0 50 JJAA O=C(NC1(C(=O)O)CC(COCc2ccccc2)C1)OCC1c2ccccc2-c2ccccc21 950756051 GIBBTCFJAOHALU-UHFFFAOYSA-N 457.526 4.975 0 50 JJAA C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3cc4ccccc4oc3=O)ccc2O1 1775964830 GOXAHOQPICUYFO-GOSISDBHSA-N 477.520 4.899 0 50 JJAA O=C(NCC(=O)N1CCc2c(Br)ccc(F)c2C1)c1sc2ccccc2c1Cl 1875333606 DGPRJSHSDDDHQO-UHFFFAOYSA-N 481.774 4.771 0 50 JJAA O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(C2CC2)c2ccccc21 1875334534 SVSCQJCZJQJIRB-UHFFFAOYSA-N 474.007 4.832 0 50 JJAA COc1ccc(-c2cc(NC(=O)c3sc(-c4ccc(OC)c(OC)c4)nc3C)ncn2)cc1 1875357160 VLSGZSNANMHMPI-UHFFFAOYSA-N 462.531 4.854 0 50 JJAA COc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc(OC)c1OC 901847 ZFELTWPHPHPCPX-UHFFFAOYSA-N 469.441 4.512 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 8444455 SREUXJMFLPMDPL-KBPBESRZSA-N 466.353 4.794 0 50 JJAA CSc1ncccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 12279751 DIDHXWAHQSKWJP-XMMPIXPASA-N 477.630 4.941 0 50 JJAA CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14534528 OQZCOURHYPFQOP-BJKOFHAPSA-N 461.581 4.972 0 50 JJAA O=S(=O)(NNC(=S)Nc1ccccc1C(F)(F)F)c1cc(Cl)c(Cl)cc1Cl 16346638 KYVBKYHUMIQGSW-UHFFFAOYSA-N 478.732 4.846 0 50 JJAA CC(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20362748 LIFJQDRZZCINQI-XMMPIXPASA-N 480.992 4.837 0 50 JJAA O=C(OCC(=O)N1CCc2sccc2[C@H]1c1ccccc1)c1cc(-c2c[nH]c3nccc-3c2)ccn1 1875278783 FEDADMIAFPWUAH-AREMUKBSSA-N 494.576 4.969 0 50 JJAA Cn1ncc(C(=O)NC[C@@H]2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c1Cc1ccccc1 2325825471 QWNANIMAQBYQPO-NRFANRHFSA-N 466.626 4.558 0 50 JJAA O=C(CCC(F)(F)F)N1CCC[C@@H](NC(=O)N2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)C1 2325829691 PXFSWFFHSKBRRH-QAPCUYQASA-N 485.938 4.786 0 50 JJAA CCN(C(=O)Cc1ccc(NC(=O)CNC(=O)c2ccc3ccccc3c2)cc1)c1ccccc1 2325872929 RVAAWTRFBFGAIA-UHFFFAOYSA-N 465.553 4.804 0 50 JJAA NC(=O)c1c(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)sc2c1CCCCCC2 656172 CKKPHWUGUUEMIT-UHFFFAOYSA-N 487.423 4.766 0 50 JJAA O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 1060073 VJCCQURLZZKSFX-MJGOQNOKSA-N 461.513 4.567 0 50 JJAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1 1160193 CMFHPVMYJLCGSZ-UHFFFAOYSA-N 458.543 4.511 0 50 JJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 2835476 FNUBMUYMRAFISO-UHFFFAOYSA-N 471.576 4.694 0 50 JJAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 11782621 ZBXIEPRGCDUVJX-UHFFFAOYSA-N 462.521 4.621 0 50 JJAA Cc1c(C(=O)N2CCC[C@H](c3ccccc3)CC2)sc2ncnc(NCCCN3CCCC3=O)c12 12149846 MBQIGHVYEAUPTI-NRFANRHFSA-N 491.661 4.834 0 50 JJAA Cc1cc(S(=O)(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c(C)cc1Cl 12200723 OVVOJYFFZMGCML-UHFFFAOYSA-N 475.960 4.982 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 12571235 JGPGLLDBJYFOSV-UHFFFAOYSA-N 490.581 4.637 0 50 JJAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)N[C@H]1CCCN(Cc2ccccc2)C1 14881651 CFMHPEIECOBCCU-YZNIXAGQSA-N 469.629 4.592 0 50 JJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)c1 14886510 RSFOVBHBEPWNKG-DEOSSOPVSA-N 456.590 4.617 0 50 JJAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)N(C)CCc4ccccn4)c(C)c23)cc1 14981958 IUSDRLLUTUWFPD-UHFFFAOYSA-N 475.618 4.533 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)cc2)cc1 16310553 SUVXIPKIEBAPFG-UHFFFAOYSA-N 499.592 4.978 0 50 JJAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101955170 AEBCCGBKOBQETB-IQGAEYHTSA-N 487.781 4.691 0 50 JJAA COc1cccc(C(=O)CS[C@@H]2CCN([C@@H](C(=O)C3CC3)c3ccccc3F)C/C2=C/C(=O)O)c1 215855125 HNPJXQKTFJGUSO-DEQUXHNHSA-N 497.588 4.556 0 50 JJAA COc1ccccc1N1C(=O)[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3C)O[C@H]2C1=O 229906928 UZERHSVQCGYKMO-YTFSRNRJSA-N 493.357 4.817 0 50 JJAA O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 252480436 CACBQGRYWKUTND-HXUWFJFHSA-N 472.998 4.514 0 50 JJAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc1 253471462 SYCLOLLRIVRHAP-HSZRJFAPSA-N 482.536 4.869 0 50 JJAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)NCc2ccon2)C1 299756813 HLTAVYUCPAAQDM-SFHVURJKSA-N 490.585 4.661 0 50 JJAA Cc1cc(C(=O)NC2CC3(CCN(C(=O)c4cnc5c(F)cccc5c4)CC3)C2)sc1C 1875326446 BYBUECKKESGMKR-UHFFFAOYSA-N 451.567 4.867 0 50 JJAA O=C(c1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1O)N1CCC(O)(Cc2ccc(F)cc2)CC1 1875334615 WZPKDJGWHLVSNJ-UHFFFAOYSA-N 498.769 4.887 0 50 JJAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 633535 AMRUTRKZFMPXBC-UHFFFAOYSA-N 496.386 4.888 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)c1ccccc1 990637 RCEFPIIWAWCYHD-UHFFFAOYSA-N 453.372 4.546 0 50 JJAA COc1cc(NC(=S)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1 1117528 LBXSMJZGZBMEKX-UHFFFAOYSA-N 457.577 4.622 0 50 JJAA CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1121033 QLSAIYFDXFSIQY-UHFFFAOYSA-N 497.930 4.631 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 11789475 LXTHUNZZRGBOLR-XMMPIXPASA-N 489.620 4.653 0 50 JJAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)Cc1nc(-c3ccccc3)cs1)C2 11999488 PAXFQKMBDRGOAX-HOCLYGCPSA-N 482.631 4.655 0 50 JJAA Cc1nc2ccccc2nc1CN1CCC2(CC1)C[C@@H]2C(=O)N1CC=C(c2ccccc2)CC1 12021186 APFPPFMNDJLMGE-XMMPIXPASA-N 452.602 4.856 0 50 JJAA COC(=O)[C@@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1cc3ccccc3[nH]1)CC2 12244693 RKDZWJQPYZOHHI-SANMLTNESA-N 481.596 4.877 0 50 JJAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14748614 BXKBCVZVOKEUML-UHFFFAOYSA-N 488.657 4.719 0 50 JJAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 15746752 HOHGHVCFKCFGKC-XSFVSMFZSA-N 465.303 4.557 0 50 JJAA O=C1C[C@H](Sc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@H](Sc3ccccc3)C2=O)cc1 16662590 XPYDWUUKUDXGJV-VXKWHMMOSA-N 488.590 4.535 0 50 JJAA CC(C)OP(=O)(OC(C)C)[C@@H](NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl 22014855 NADXVBFEQOQVOA-CYBMUJFWSA-N 452.724 4.704 0 50 JJAA COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1 55182796 KHLFNSSUBINTMF-QHCPKHFHSA-N 452.624 4.698 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229841010 PKKVEPJHYSGKOU-PWRODBHTSA-N 482.945 4.629 0 50 JJAA COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c21 253401762 FVEAYUVQROOLQL-IBGZPJMESA-N 474.440 4.592 0 50 JJAA biogenic COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccs2)CC1 299794095 IAJSTGDHNDQBIH-VWLOTQADSA-N 463.647 4.755 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@H]3c4ccccc4O[C@H]3C)cc2Cl)n1 1875326522 KAXNNQFUAFGMRT-ZMPRRUGASA-N 467.957 4.997 0 50 JJAA O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1c(Cl)cc(Br)cc1Cl 1875357858 ZIYRVGAZMPPLRN-KRWDZBQOSA-N 475.191 4.921 0 50 JJAA O=C(NCc1cccc(-c2nc(-c3ccncc3)no2)c1)Nc1ccc(-n2cnc3ccccc32)nc1 1875358569 APWVLFOOOOFWNE-UHFFFAOYSA-N 488.511 4.854 0 50 JJAA CC(C)c1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 636758 IGGNCIJNRLXAEX-UHFFFAOYSA-N 452.576 4.794 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(F)cc2)cc1 797732 LLOPZVULRGUQOG-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 975975 RFYSEFPBSPKHIH-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA Cc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2ccccc2O)c(C)c1 2887732 SXRIBNGCQZKDAY-UHFFFAOYSA-N 451.577 4.752 0 50 JJAA O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 2966264 WUJWDNUTPMPPFJ-ZHZULCJRSA-N 484.327 4.561 0 50 JJAA O=c1[nH]c2ccccc2n1CCCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 2995449 UHNNSDOOBQAYDW-UHFFFAOYSA-N 466.570 4.853 0 50 JJAA COc1ccc(CN2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1OC 8599593 DMKNHTOZPIWENE-QFIPXVFZSA-N 491.519 4.518 0 50 JJAA CCOC(=O)c1c(NC(=O)CCSc2nc(=O)c3c(C)c(C)sc3[nH]2)sc(C)c1C 9354348 LXHVZCQWYPEGRN-UHFFFAOYSA-N 465.622 4.577 0 50 JJAA O=C(c1cccc(F)c1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 11976089 AFBQGJFJFHJACG-SANMLTNESA-N 489.591 4.521 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2cnn(C)c2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 12048993 MIVZFKKFWQOBFJ-NRFANRHFSA-N 497.045 4.914 0 50 JJAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2cccc3nsnc23)cc1OC(C)C 12281618 IGAFRRRHPWTUCO-UHFFFAOYSA-N 461.609 4.621 0 50 JJAA CCOc1ccccc1C1C(C(=O)OC)=CN(CC23CC4CC(CC(C4)C2)C3)C=C1C(=O)OC 12412431 LDBHPMMAYCDORD-UHFFFAOYSA-N 465.590 4.815 0 50 JJAA CCOc1cc(-c2noc(CCCC(=O)Nc3ccccc3)n2)cc(Br)c1OC 13494724 IXODKYFZVQHKFI-UHFFFAOYSA-N 460.328 4.868 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(F)cc2F)n1C[C@H]1CCCO1 14990638 NJOMIIVASYRPDU-OAQYLSRUSA-N 458.578 4.968 0 50 JJAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c(Cl)c1 169758853 XTLKUZRJZRNWSI-HSZRJFAPSA-N 496.970 4.746 0 50 JJAA CCOC(=O)c1cnc(O)c2c1OC(=O)C[C@@H]2c1ccc(OCc2ccccc2Cl)cc1 253496478 FVEZGZMXAMNDPL-QGZVFWFLSA-N 453.878 4.637 0 50 JJAA O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 302957915 OCLBXMPYUCAUMA-XMMPIXPASA-N 464.525 4.937 0 50 JJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(c4ccc5ccccc5n4)CC3)ccc21 915201303 SKXXRBHEGRQFSB-SANMLTNESA-N 463.537 4.651 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@@H]3c4ccccc4O[C@@H]3C)cc2Cl)n1 1875326519 KAXNNQFUAFGMRT-MCFFVMPBSA-N 467.957 4.997 0 50 JJAA Cc1nn(C)c(Cl)c1/C=C/C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 1875334942 LKVGIGJMNVEZRV-CCEZHUSRSA-N 495.988 4.979 0 50 JJAA CC(C)OCCn1nc(-c2ccc(Oc3ccccc3F)cc2)nc1CSc1nnnn1C1CC1 1875348619 WYVRZEKOESWFSO-UHFFFAOYSA-N 495.584 4.915 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4CC(C)C)c3N2)cc1 2792289 PHVLXDVEPOFTDP-HZPDHXFCSA-N 452.506 4.755 0 50 JJAA CCn1cc(Cl)c(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C2CC2)n1 2794239 MUTJBDKIRXEYCF-UHFFFAOYSA-N 499.797 4.782 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3051823 PSBODUGHKCJYFP-CQSZACIVSA-N 481.630 4.862 0 50 JJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3053034 IYNYPNMHNGVDCF-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA Cc1ccc([C@@](O)(NC(=O)N[C@@](O)(c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1 3123661 KMKPDBQJVUUFFA-FQLXRVMXSA-N 452.554 4.690 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc2c1CCC2 6150250 XWELDTNASADVMS-UHFFFAOYSA-N 473.645 4.946 0 50 JJAA C[C@@H](Oc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)Nc1ccc(Br)cc1 8717788 ITFLAUFRZDZAPN-MRXNPFEDSA-N 453.336 4.785 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCC[C@H]4CCN(C)C)c3C3CC3)n2)c(C)s1 12571661 MJVWISILLSQICI-FQEVSTJZSA-N 478.666 4.831 0 50 JJAA CC[C@@H](Oc1ccccc1)C(=O)NCc1cccc(CNC(=O)[C@@H](CC)Oc2ccccc2)c1 16246953 DWPXFRFWGFYKIJ-CLJLJLNGSA-N 460.574 4.634 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1C 16701238 CXCGGBXQYRUDGN-IWIPYMOSSA-N 464.550 4.627 0 50 JJAA Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 253392412 UAPFPYPCMWJRTG-HXJZBFLFSA-N 455.634 4.853 0 50 JJAA COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3cc4ccccc4cc3Oc3ncccc31)CC2 253413050 SWEYFIZWYMIESD-UHFFFAOYSA-N 495.535 4.589 0 50 JJAA O=C1NCCN1c1cccc(N/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c1 917603997 NIEVCNMLBKKDQF-JCMHNJIXSA-N 492.457 4.875 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccccc2C)cc1 824265 BOIVNARIOQEXOH-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCC1 1167812 HYGUKNFKGRRYGU-UHFFFAOYSA-N 460.905 4.613 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2978364 LHPQLNZUIMULTO-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOCCOc1cccc(C)c1 2983810 DZWBEYRSLZJCKJ-MOHJPFBDSA-N 473.525 4.823 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 2984235 TTWCFXZCJLSMOP-CQSZACIVSA-N 486.590 4.741 0 50 JJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 4127389 PVLJSVUWQHILEM-UHFFFAOYSA-N 499.537 4.735 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)/C=C/c2cccc(F)c2F)CC3)cc1Cl 11882126 MAXXVXYRGZGKML-ZGRWHYIRSA-N 460.908 4.907 0 50 JJAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(Oc3ccccc3)o2)C1 12037335 NZGCTMUEVLKZBM-FYYLOGMGSA-N 474.557 4.776 0 50 JJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2csc(C(C)=O)c2)O3)n1 12039902 VSBTYNZUJUPZNU-HNNXBMFYSA-N 459.980 4.517 0 50 JJAA CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118917339 FSDYSWOQSSJSKC-KRDCAFLBSA-N 487.450 4.945 0 50 JJAA O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)NC1CCN(Cc2ccccc2)CC1 170110926 PMIGDMMAHOJUKS-UHFFFAOYSA-N 462.977 4.731 0 50 JJAA COc1ccc2cc(CN(CCN(C)C)C(=O)c3cncs3)c(-c3cccs3)nc2c1 299765129 WOLYJGKCDLDUNO-UHFFFAOYSA-N 452.605 4.632 0 50 JJAA Cc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1NC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 825187924 JZLMEIDXXHLRGD-TXHOEXEQSA-N 486.609 4.926 0 50 JJAA CC[C@H](C)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 1875281826 ZJHUUXRUEUIOFG-KRWDZBQOSA-N 477.586 4.520 0 50 JJAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2cccc(NS(C)(=O)=O)c2)c(C(C)C)c1 1875305789 IMSXQPAFHOBTGJ-UHFFFAOYSA-N 466.669 4.907 0 50 JJAA O=C(NCc1ccccc1)C1CCN(C(=O)NCc2ccccc2Oc2ccc(F)cc2)CC1 1875342369 OIOYDRRMDSUWDN-UHFFFAOYSA-N 461.537 4.856 0 50 JJAA COC(=O)[C@H]1Cc2c(F)cccc2CN1C(=O)c1ccc(-n2ncc3ccccc32)cc1Cl 2325876990 GWWQWDGJUTYQLI-HSZRJFAPSA-N 463.896 4.558 0 50 JJAA CCOc1cc(CNc2ccc(F)cc2)cc(Br)c1OCC(=O)NC(C)(C)C 679379 NUKWAQGGBLMWAO-UHFFFAOYSA-N 453.352 4.893 0 50 JJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCCCC1 756457 XDTQQYCXNJYNME-UHFFFAOYSA-N 453.262 4.804 0 50 JJAA O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1c1ccc(Cl)cc1 1011832 WEFXOFKUNAYFHI-ZSOIEALJSA-N 457.676 4.891 0 50 JJAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCC1 1178453 KVAQNJKUTKNBDI-UHFFFAOYSA-N 455.407 4.633 0 50 JJAA CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 2862052 RXEXJKIMYKYZMJ-UHFFFAOYSA-N 476.558 4.768 0 50 JJAA Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2901242 LIKLUDIIQPVWOT-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 3017235 UMHWIWSRNCTQRB-UHFFFAOYSA-N 487.610 4.918 0 50 JJAA CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 4644022 IHLSLEOHEGCJRF-UHFFFAOYSA-N 477.011 4.814 0 50 JJAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2ccc3c(c2)OCCO3)CC1 11912091 ZIWLIVBFAHQYTQ-UHFFFAOYSA-N 461.484 4.810 0 50 JJAA O=C(/C=C/c1cccc(F)c1)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 12726740 JSNMZQJCVCFTKG-RUDMXATFSA-N 463.513 4.562 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CC(C)C)cnc2n1CCc1ccccc1 14741796 HQSMEUMHFFCIBO-CTNGQTDRSA-N 492.620 4.887 0 50 JJAA CC[C@@H](O)CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14989691 UKYYUQDBJMRMFN-UZLBHIALSA-N 475.035 4.751 0 50 JJAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 25579545 NHUKNEVZDXEQPP-INIZCTEOSA-N 468.834 4.543 0 50 JJAA COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3nc2N(C)Cc2ccn[nH]2)C[C@H]2CCCO2)cc1 32534803 OBYXECYNNVPZFT-AREMUKBSSA-N 499.615 4.733 0 50 JJAA O=C1C[C@H](N(Cc2ccc3c(c2)OCO3)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1 95528633 PXIBBALUUMVABH-FQEVSTJZSA-N 493.972 4.600 0 50 JJAA Cc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nn32)cc1 239402587 QUUZXBPGUMCVEI-SJBKTWHCSA-N 471.948 4.752 0 50 JJAA C[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 252505056 IWJKIMQHXMKKFC-LPTQZCDUSA-N 473.495 4.933 0 50 JJAA O=C(Cc1ccc(N2CCC(N3CCOc4ccccc4C3)CC2)cc1)NCCc1cccc(F)c1 299761922 BTZQJBRVZAAHRP-UHFFFAOYSA-N 487.619 4.591 0 50 JJAA O=C(C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1C[C@H]2[C@@H](N=c3[nH]c(Cl)nc4c3CCC4)CC[C@H]2C1 1875338452 YLIDDZZAEIIKBF-JNJLEGMLSA-N 457.062 4.686 0 50 JJAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3N2)cc1 714939 PGZJGGCIQOMJOO-UNMCSNQZSA-N 487.501 4.953 0 50 JJAA O=C(c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 1060079 VJCCQURLZZKSFX-PKOBYXMFSA-N 461.513 4.567 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(Cl)cc2Cl)cc1 1163672 FMSQEYLQDBPRGM-UHFFFAOYSA-N 477.413 4.809 0 50 JJAA Cc1ccc(CN(c2ccc(C(=O)NCCSC3CCCCC3)cc2)S(C)(=O)=O)cc1 2813645 FDVKEBHLPLQJNZ-UHFFFAOYSA-N 460.665 4.757 0 50 JJAA Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1 2857822 DHJFHARYUCWNMA-UHFFFAOYSA-N 497.020 4.639 0 50 JJAA COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1C 2882083 SINGLTJAJCIBJN-UHFFFAOYSA-N 466.559 4.760 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCSCc1ccc(Cl)cc1 2933003 MVNWXSMYDBLFLE-UHFFFAOYSA-N 489.062 4.969 0 50 JJAA COc1ccc(/C=C/C(=O)N2CCC[C@H](c3nc(SCc4cccnc4)ncc3C)C2)cc1OC 11786418 PDTRFAULHNFOMI-CRWWQRIJSA-N 490.629 4.909 0 50 JJAA Cc1c[nH]c(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2cccs2)C3)n1 11789809 DKQSSZJKDVIBNF-NRFANRHFSA-N 462.600 4.558 0 50 JJAA Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC[C@H](CNC(=O)C5CCCCC5)O4)CC3)c2c1 12098466 HJFGFDHYZOEYMB-JOCHJYFZSA-N 463.622 4.702 0 50 JJAA COc1ccc(CC(=O)NCc2nc(-c3ccc(NC(=O)Cc4ccccc4)cc3)oc2C)cc1 12099426 RBDMWDRASJLLEN-UHFFFAOYSA-N 469.541 4.699 0 50 JJAA COc1ccc2ccccc2c1CN1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C 12162174 WFYYCUDTNXYNLU-CYFREDJKSA-N 474.630 4.985 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 14995655 RQOMDMDKFZFAPG-FIPFOOKPSA-N 488.609 4.707 0 50 JJAA CC1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1 16275660 HOIUVHMDGDNISV-UHFFFAOYSA-N 499.858 4.552 0 50 JJAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 20604405 TWHRSDMUMMXRPJ-UHFFFAOYSA-N 455.392 4.884 0 50 JJAA CCOc1cccc([C@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(=O)CC)c1 170612523 PEAVOOOUSPCJGX-RUZDIDTESA-N 477.586 4.974 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4)[C@]3(C)C2=O)cc1 248257078 TWPIELDCTJUEGR-DXBVXKBHSA-N 458.514 4.535 0 50 JJAA Cc1ccc(N2CCC[C@H](NC(=O)c3cc(F)c(OCc4ccccc4)c(F)c3)C2=O)cc1 1265516412 CXVMDINSQYGZIJ-QHCPKHFHSA-N 450.485 4.778 0 50 JJAA C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3cc4ccccc4oc3=O)ccc2O1 1775964831 GOXAHOQPICUYFO-SFHVURJKSA-N 477.520 4.899 0 50 JJAA Brc1ccc(OCc2ccc(-c3nc(-c4ccc(-n5ccnc5)nc4)no3)o2)cc1 1875352906 FRQSLGFNGVVPAD-UHFFFAOYSA-N 464.279 4.919 0 50 JJAA Cc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1 656713 GSSAXVCDAPTSKY-UHFFFAOYSA-N 465.600 4.985 0 50 JJAA COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@H](C)CC4)cc1OC 664005 IFUGIXSQYFJERD-LLVKDONJSA-N 479.524 4.969 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1157846 KCCWNBXPCBLYTP-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 1233949 OIAWLVOIAQZIRX-UHFFFAOYSA-N 458.543 4.814 0 50 JJAA Cc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1 11912954 JJYPOYJLLFJXQO-UHFFFAOYSA-N 457.618 4.577 0 50 JJAA Cc1nc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2Cc2ccccc2)cs1 12217480 AQNYGFLEEPYUMT-UHFFFAOYSA-N 470.023 4.967 0 50 JJAA O=C(C1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12285469 LSBXNASCHUFZKA-UHFFFAOYSA-N 497.639 4.561 0 50 JJAA COc1ccc2ccccc2c1CNC(=O)c1cn(C2CCCC2)cc(C(=O)N(C)CC(C)C)c1=O 14950917 OBLQADTUIORDQO-UHFFFAOYSA-N 489.616 4.783 0 50 JJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(OC)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 16114966 JDURKSDJRSMHCO-XIEYBQDHSA-N 488.540 4.982 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSc2ccc(Cl)cc2)cc1 16426206 GNEOWZSVQMQVGT-UHFFFAOYSA-N 461.008 4.971 0 50 JJAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N(CC4CC4)C[C@@H]4CCCO4)cc3)c2)c(C)c1 19536017 IXUXFXYWJXMYPW-VWLOTQADSA-N 472.589 4.773 0 50 JJAA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 19924454 SAEAUDCSRMLYGE-UHFFFAOYSA-N 491.657 4.743 0 50 JJAA N=C1S/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1 169303490 ULBOWKXOFOTCMU-NLDKGBHCSA-N 494.326 4.648 0 50 JJAA in-vitro CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 169618831 XQWZRJUKGZLZJA-VCXDHIOWSA-N 487.981 4.840 0 50 JJAA CC(C)c1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c1 169758812 ZCDIFDIKYUTSTC-VWLOTQADSA-N 490.579 4.908 0 50 JJAA COc1cccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 226828012 ALJALDDENZBIFS-DEOSSOPVSA-N 463.555 4.920 0 50 JJAA COc1ccc(OC)c(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cccc(C)c4nc3Cl)C2)c1 328597845 JBPJWRVHFYPLOY-FQEVSTJZSA-N 481.936 4.756 0 50 JJAA COc1cc(C(=O)NC2CC3(CCN(C(=O)c4cc5cccc(C)c5[nH]4)C3)C2)ccc1Cl 1875326716 IJMJFJKMIMTRID-UHFFFAOYSA-N 451.954 4.563 0 50 JJAA COc1ccc([C@]2(C(=O)OCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)C[C@H](O)C2)cc1 2325862482 VYGIZEWEEQLBHQ-ANXHRGMGSA-N 455.510 4.662 0 50 JJAA COc1ccc(/C=C2\CCCC3=C2NC(=S)N[C@H]3c2ccc(OC)c(OC)c2)cc1OC 625323 UZMHXICLVJPVLZ-VXZGYFJVSA-N 452.576 4.761 0 50 JJAA CC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1Cl 1225454 WXLSKMIEQHCKQP-UHFFFAOYSA-N 461.537 4.720 0 50 JJAA O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1 2882034 GJYSHYWCXASKOX-UHFFFAOYSA-N 462.497 4.586 0 50 JJAA O=C(NC(=S)Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(Br)c1 2994338 OVTFGVZGIOTRLI-UHFFFAOYSA-N 460.378 4.890 0 50 JJAA CCC(CC)C(=O)NCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1 12183924 LNGVVVAHUQWLES-UHFFFAOYSA-N 450.457 4.797 0 50 JJAA CSc1ccccc1C(=O)NCc1nc(-c2cccc(NC(=O)[C@@H]3CCCN(C)C3)c2)oc1C 12245003 UFARZPXSSMNQDK-LJQANCHMSA-N 478.618 4.582 0 50 JJAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n3C[C@@H]2CCCO2)o1 14749699 PGIKKNYOKHTHSD-UZLBHIALSA-N 482.581 4.754 0 50 JJAA COC(=O)[C@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1cccc3ncccc13)CC2 15003406 ANRUATLCVOKHLP-HHHXNRCGSA-N 493.607 4.944 0 50 JJAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 15005684 PXPKNMWUASRAIM-UHFFFAOYSA-N 477.511 4.520 0 50 JJAA Cn1c(-c2ccccc2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 19798413 BBDIKPXQGHEPPK-UHFFFAOYSA-N 455.631 4.983 0 50 JJAA Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616929 VJSIVWMMKGDXBP-UHFFFAOYSA-N 467.448 4.895 0 50 JJAA CCn1cc(Cn2cc(NC(=O)c3cc4c(C(F)(F)F)nn(-c5ccccc5)c4s3)cn2)cn1 20617686 IHNOGZQGUZNJFO-UHFFFAOYSA-N 485.495 4.819 0 50 JJAA O=C(Nc1cc(F)ccc1Cl)c1cc2n(n1)C[C@H](c1ccc(Br)cc1)OC2 169759813 VCALWVBKXWVMSQ-GOSISDBHSA-N 450.695 4.962 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4)[C@@]3(C)C2=O)cc1 248257079 TWPIELDCTJUEGR-ONBPZOJHSA-N 458.514 4.535 0 50 JJAA COc1cc([C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471001 JTOTWYYIIGMNQE-AWEZNQCLSA-N 492.311 4.859 0 50 JJAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@H]2C[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1 257357282 NBADGTKVATTZGH-GZOJORQQSA-N 468.640 4.684 0 50 JJAA O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(CS(=O)(=O)c2ccccc2)c1 485753725 OTUYBBDPIBYXEJ-UHFFFAOYSA-N 496.544 4.713 0 50 JJAA O=C(O)[C@@H]1Cc2nc[nH]c2[C@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241019 RYVCSWLWUWWTJF-AHWVRZQESA-N 465.509 4.760 0 50 JJAA NC(=O)c1ccccc1OCc1cccc(C(=O)Nc2ccccc2OCc2cscn2)c1 1875258281 AEGPCMZZNJALQS-UHFFFAOYSA-N 459.527 4.652 0 50 JJAA Cc1ccc(-c2cc(CNC(=O)CCCC(=O)NCc3cc(-c4ccc(C)cc4)no3)on2)cc1 2325704980 IFKHBXQLRGDBET-UHFFFAOYSA-N 472.545 4.716 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC(C)=NC2=N3)cc1 638081 VOXLWZDTUPMREE-FTJBHMTQSA-N 452.514 4.898 0 50 JJAA Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 680502 ZZGZNHZBKCOKMN-UHFFFAOYSA-N 471.586 4.784 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc3cccnc23)C(Cl)(Cl)Cl)cc1 2688076 FKCUXVABQKXXTA-SFHVURJKSA-N 483.808 4.656 0 50 JJAA COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)c1 2764572 KVDOXQVTWWNLCY-UHFFFAOYSA-N 479.385 4.824 0 50 JJAA CCCSc1nnc2c(n1)O[C@H](c1ccc(I)o1)Nc1ccccc1-2 2912461 AOHTTWGRJBEHGU-OAHLLOKOSA-N 466.304 4.741 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1Cl 3016977 PSIWHKQQQGQGBY-UHFFFAOYSA-N 480.995 4.567 0 50 JJAA Cn1c2ccccc2c2cc(C(=O)NC[C@H]3CCC4(CCN(C(=O)c5ccoc5)CC4)O3)ccc21 11783860 OUOAWNKBQCGOGW-OAQYLSRUSA-N 471.557 4.508 0 50 JJAA Cc1cc(C)n([C@@H](C)C(=O)NCc2nc(-c3cccc(NC(=O)c4cc(C)oc4C)c3)oc2C)n1 12039282 KULNMQVTXSDXEQ-KRWDZBQOSA-N 475.549 4.803 0 50 JJAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 12218385 DYPULLHAHSZSMO-XMMPIXPASA-N 480.008 4.988 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14733649 PLRVPIVHPJTHNB-BEBKYVLXSA-N 476.577 4.561 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3cc(C)ccc3C)cnc21 14744564 VNDKXIOGLMEYET-UHFFFAOYSA-N 466.582 4.683 0 50 JJAA Cc1nc(CN(C)[C@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cs1 14978491 AQEJIAGSHMLCEQ-IBGZPJMESA-N 462.644 4.552 0 50 JJAA COCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc(C)n1CCc1ccccc1Cl 14980473 BTKXYRTWAURYKS-UHFFFAOYSA-N 469.025 4.898 0 50 JJAA Cc1[nH]c2ccc(C(=O)N(Cc3cccc(OCCN4CCOCC4)c3)Cc3ccccn3)cc2c1C 14989003 NUBRARHUHOMGTH-UHFFFAOYSA-N 498.627 4.733 0 50 JJAA Cc1ccsc1C(=O)N1CCC([C@H](Cc2ccc(F)cc2F)N(C)C(=O)c2cccnc2)CC1 14989202 POXDFEAVJWDLCH-QHCPKHFHSA-N 483.584 4.965 0 50 JJAA Cc1cccc([C@@H]2CCCN(C(=O)C[C@@]3(c4cccc(C(F)(F)F)c4)CC(=O)N(C4CC4)C3=O)C2)c1 14994201 WPEGYHZKSSAUGV-HRFSGMKKSA-N 498.545 4.969 0 50 JJAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCC(OCc5ccccc5)CC4)C3)nc(C)c2c1 20272080 GOWFUPPJYYAYIS-QHCPKHFHSA-N 488.632 4.761 0 50 JJAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21 20602931 MQJVXQLIKMXVLQ-UHFFFAOYSA-N 455.442 4.785 0 50 JJAA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 238881772 BHDBMIZMDLRZTN-YPAWHYETSA-N 497.334 4.831 0 50 JJAA CCCCOc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239310489 IMIYESDQVCVMOM-VVQSFYORSA-N 457.526 4.642 0 50 JJAA CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 252505442 VROXTLJPYRTTSU-DQEYMECFSA-N 452.558 4.644 0 50 JJAA C[C@@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23 253396575 BEAGMBWXZFJQQC-ZIAGYGMSSA-N 492.522 4.805 0 50 JJAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1[C@@H](C(=O)OC)CC2 643696 DNNHQNXRPUNTJK-LBPRGKRZSA-N 474.922 4.607 0 50 JJAA COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1113363 VXCPOILGAIYNII-UHFFFAOYSA-N 479.964 4.572 0 50 JJAA COc1ccc(CCNC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC 1119341 IOJHTSBOHYNTFZ-UHFFFAOYSA-N 472.614 4.763 0 50 JJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2131941 JXABHHRQVLKGPQ-VXGBXAGGSA-N 494.202 4.767 0 50 JJAA Cc1ccccc1CN(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 2835291 RKHDUAWILHBDNB-LJQANCHMSA-N 456.995 4.717 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C)cc2)cc1 2926601 PWRBIBMZBDJEIR-IBGZPJMESA-N 454.617 4.790 0 50 JJAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 2985517 JFRJYFYIFVFNNC-UHFFFAOYSA-N 493.412 4.556 0 50 JJAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 8432837 HSJRGKGVEDFCLS-UHFFFAOYSA-N 492.638 4.946 0 50 JJAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCCCCC3)c21 11911647 NSNSBKZMQAQQSE-QFIPXVFZSA-N 452.599 4.960 0 50 JJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)Cc1cscn1)CC2 12452987 YOXZNAVIZBDBDH-RUZDIDTESA-N 473.642 4.653 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(OC)cc3)cc12 14535661 BJVGMLLVHNGVON-UWJYYQICSA-N 494.592 4.607 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccccc3)CC2)N1CCc1ccccc1 14537815 YQCYGUXFEDBUDY-UHFFFAOYSA-N 453.586 4.728 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@@H](C)CCCC(C)(C)O)c3C3CC3)n2)c(C)s1 14962041 UAEMAJWIBOEZJB-HNNXBMFYSA-N 467.639 4.945 0 50 JJAA CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21 15150941 DTGZHCFJNDAHEN-WFHHURNRSA-N 466.622 4.640 0 50 JJAA biogenic,in-vitro COc1ccc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(F)cc1 20602291 QCJKZCNFMJGRGI-BKUYFWCQSA-N 452.482 4.815 0 50 JJAA CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)[C@@](O)(C(F)(F)F)C1 20602320 REFPUEIFRXQLPG-IFIJOSMWSA-N 495.811 4.670 0 50 JJAA COc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c2ccccc2)cc1 100355839 SZKJQAFLGCAOTD-OHSXHVKISA-N 495.531 4.932 0 50 JJAA O=C(Nc1cccc(O)c1)C(=O)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1OC(=O)c2ccccc21 100721734 ZPGSJKQHAAINEI-DENIHFKCSA-N 484.291 4.617 0 50 JJAA Cc1ccc([C@H](OC[C@@H](O)Cn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2)cc1 684780894 BWTJNCAOMLDUJF-SQJMNOBHSA-N 460.599 4.812 0 50 JJAA O=C(NCCc1nnc2ccccn12)c1cc(-c2nc3ccccc3s2)nc2ccccc12 826588159 QMACTNBGDKUKIM-UHFFFAOYSA-N 450.527 4.527 0 50 JJAA COc1ccccc1[C@H](NC(=O)NCc1ccccc1COCc1ccccc1)c1nccn1C 915702854 BBXMLJJFLMDIDN-SANMLTNESA-N 470.573 4.734 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)c(C)c1 1066542 BJQCWBVXNCZUMN-UHFFFAOYSA-N 472.950 4.781 0 50 JJAA Cc1cccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c1C 1124551 VAGWGLYGIPRBIR-QZTJIDSGSA-N 456.608 4.559 0 50 JJAA O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1 2721722 KBIQFWXITNNKNE-UHFFFAOYSA-N 474.579 4.855 0 50 JJAA COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 2888686 WQLZHLJNXNCSHM-UHFFFAOYSA-N 458.967 4.696 0 50 JJAA COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2N1 9410630 ZOZHAFBCRAEYGH-CTNGQTDRSA-N 456.468 4.751 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)cc(OCC)c1OCC 10004229 OVLSVUHIJINJRE-UHFFFAOYSA-N 484.574 4.762 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 12098665 GGPYJKWOAAIWTC-SXOMAYOGSA-N 459.615 4.681 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)Cc2cccc(F)c2F)C1 12150160 QNCDZQNQWTYWDA-LJQANCHMSA-N 454.546 4.699 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(C)cc2)cc1 14166384 NNIHQVLXHJFGOG-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)CC2 14530505 GATFRQHLLXTPKN-QFIPXVFZSA-N 485.657 4.746 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc(C)cc3)cnc2n1CCc1ccc(OC)cc1 14742004 QSLCRIFRIYYFHH-UHFFFAOYSA-N 486.572 4.953 0 50 JJAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3cccs3)CC2)N1Cc1ccccc1 14745758 XFSIFMJAQGJDNW-UHFFFAOYSA-N 474.630 4.575 0 50 JJAA COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccccc1 16192940 ONBCELUNZJGHPX-UNOMPAQXSA-N 463.873 4.921 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)CCO)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 20256833 CLADHQBAKYZAKW-QFIPXVFZSA-N 488.531 4.619 0 50 JJAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 170614183 WFKTZGXCKLHION-HSZRJFAPSA-N 454.523 4.691 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc3nccnc3c2)cc1OC 263585927 NXWVXTDMHFGVPE-INIZCTEOSA-N 496.475 4.567 0 50 JJAA biogenic O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@H](c1ccccc1)c1cccnc1 485484276 ZDSZMKPMIPQKNJ-RUZDIDTESA-N 481.581 4.979 0 50 JJAA CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN1CCC(O)(c2ccc(Cl)cc2)CC1 823271261 UROYIFRAGNDPNG-UHFFFAOYSA-N 497.020 4.796 0 50 JJAA O=C(NCCCCc1cnn(-c2ccccc2)c1)NCc1nc2cc(Cl)c(Cl)cc2[nH]1 1875352747 COKDHOJGUQJSIV-UHFFFAOYSA-N 457.365 4.878 0 50 JJAA COc1ccc(CNC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)cc1 650819 RYCAJUGVLIXWEE-UHFFFAOYSA-N 454.452 4.971 0 50 JJAA CCOC(=O)c1ccc(NCc2cc(Br)c(OCC(=O)NC(C)(C)C)c(OC)c2)cc1 679393 ASQIEBMOHVTIJX-UHFFFAOYSA-N 493.398 4.540 0 50 JJAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1nn(C)c(C)c1Br 2769296 MHTOWABPLIHCRG-UHFFFAOYSA-N 471.186 4.912 0 50 JJAA COc1ccc(-n2c(SCCCN3C(=O)c4ccccc4C3=O)nnc2-c2cccs2)cc1 2833182 BXLYRBRTPGKKFU-UHFFFAOYSA-N 476.583 4.783 0 50 JJAA CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 2856762 SHCVCGMPJCASHF-UHFFFAOYSA-N 487.021 4.961 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 2915448 IJTLDBVZVYMYGP-UHFFFAOYSA-N 498.347 4.639 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1Br 2979559 PIQZAGQASKDBPY-UHFFFAOYSA-N 496.390 4.627 0 50 JJAA CCCCN(Cc1ccccc1)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11790906 UIUURZDKMGVVLF-PMERELPUSA-N 483.612 4.806 0 50 JJAA COC(=O)CC[C@H]1CN(Cc2ccc(SC)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 11912798 FBPYHHRQVPUPGU-WIOPSUGQSA-N 485.669 4.514 0 50 JJAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 18244641 NKGJRIOVVQBZNH-ROUUACIJSA-N 473.356 4.717 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(C)c(F)c2)C4)cs1 19799287 IYXVWOZENQNZRV-YOEHRIQHSA-N 468.623 4.927 0 50 JJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1C/C=C/c1ccccc1 32565517 OIPLWPXLYYLDLA-DLUMFLDZSA-N 476.624 4.797 0 50 JJAA COC(=O)CC[C@@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 34925622 YLTSIGBAKSDRNV-RDGATRHJSA-N 489.582 4.671 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(F)cc1 239235880 WXKUILBMPFPOIM-PCZSWYTASA-N 497.522 4.795 0 50 JJAA O=C(O)c1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2ON1c1ccccc1 245239793 CYGRNZCJXKWIRB-SDHSZQHLSA-N 464.477 4.589 0 50 JJAA CC(=O)Nc1cc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)cc2ncn(Cc3ccc(F)cc3)c12 257371951 JTZMJXXQPILBBX-KCZVDYSFSA-N 458.537 4.514 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc(OC)c1OC 409415367 CSVUVJGECLKNPO-KRWDZBQOSA-N 468.889 4.743 0 50 JJAA biogenic CCOc1ccc(-n2ncc(C(=O)Nc3nc4ccccc4n3CCCc3ccccc3)c2C)nn1 476148606 KDEXSCXMWOHTCD-UHFFFAOYSA-N 481.560 4.604 0 50 JJAA O=C(Nc1cc(Cl)ccc1N1CCSCC1)c1ccc(Cn2nnc3ccccc32)cc1 1875258125 VFZUQFMACKCNEH-UHFFFAOYSA-N 463.994 4.939 0 50 JJAA C[C@@H]1CCc2nc(Cl)nc(N3CC4(CCC(NC(=O)C[C@@H]5CC[C@H]6C[C@@H]6C5)CC4)C3)c2C1 1875338420 XIZFOEFPXJNHAB-YRXWBPOGSA-N 457.062 4.946 0 50 JJAA O=C(Nc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 672550 XCKMOLMBDSYSPJ-GOEBONIOSA-N 466.261 4.953 0 50 JJAA COc1ccc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)c(OC)c1 844965 TYLSDHIGCWSODT-UHFFFAOYSA-N 460.387 4.824 0 50 JJAA Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(NC(=O)c2ccc(F)cc2)cc1 1128182 RMLMHVFMIPUAJA-UHFFFAOYSA-N 487.560 4.555 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 1138771 HVILBVIUGLOGLO-UHFFFAOYSA-N 450.988 4.619 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(F)cc2)cc1 1176195 FFBNHWHRKXLFPQ-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1F 1187820 AFKAYYFTNRRRFO-AWEZNQCLSA-N 455.169 4.892 0 50 JJAA CSCC[C@H](C(=O)Nc1ccc(C)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2064722 CNHAIQUTNXJREZ-YPDFRVAJSA-N 496.632 4.947 0 50 JJAA COc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c(OC)c1 8452730 IBSWBDWQCRKQNY-KRWDZBQOSA-N 461.341 4.543 0 50 JJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2cccc4ccccc24)C3)n1 12159345 XTMAXMJEAKLVTQ-UHFFFAOYSA-N 476.554 4.502 0 50 JJAA CC1(C)SC(=S)N(c2ccccc2)[C@@H]1n1oc(=O)n(-c2ccc(Cl)c(Cl)c2)c1=O 12384113 YDBGNEARYJPUKU-OAHLLOKOSA-N 468.387 4.715 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cn(C)c4ccccc34)CC2)C1=O 14541778 VJJDSRLJXYWDDM-UHFFFAOYSA-N 458.606 4.633 0 50 JJAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(Cc2nc(-c3ccccc3)cs2)C1 14981471 BPPYNGKHULSZJX-JOCHJYFZSA-N 495.718 4.712 0 50 JJAA CCn1cc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c(C)n1 15003109 AVVAUGIGSPOMGL-NDEPHWFRSA-N 471.649 4.735 0 50 JJAA COc1cc(C(=O)Nc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC 16193016 ISKJQTPMAUOJOZ-UHFFFAOYSA-N 464.562 4.663 0 50 JJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 19894480 HWTUCRVSRLRMOS-RBBKRZOGSA-N 469.511 4.501 0 50 JJAA COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(C)(C)CC(C)(C)C)ccc1OC(C)=O 32639110 WFMPVNNNUQUCDQ-RCCKNPSSSA-N 466.578 4.722 0 50 JJAA C[C@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NCc1ccccc1 100167559 IKQJSVUDUFHUBP-QGDZQMKYSA-N 490.353 4.657 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239347117 MDKFZTPGASUDNX-XYNCURNNSA-N 453.325 4.803 0 50 JJAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C[C@H](c3ccccc3)c3ncc[nH]3)c2)c1 2325853978 JPRVYGOJUWAPJE-XMMPIXPASA-N 482.540 4.999 0 50 JJAA COc1ccc(C)cc1-n1cnc(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)c1 2325878637 WPRQVVCNKRTBJP-UHFFFAOYSA-N 455.518 4.763 0 50 JJAA Cc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)cc3C)cc2)c(C)c1 827980 VSKQOPFVRXKZMF-DNQXCXABSA-N 464.606 4.624 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1 1133749 ZIDBPTXYTUYCSQ-UHFFFAOYSA-N 450.894 4.837 0 50 JJAA Cn1c(=O)c2c3c(sc2n2c(SCc4ccc5c(c4)OCO5)nnc12)C[C@@H](C(C)(C)C)CC3 1177227 SETPBFAQJUDEJL-AWEZNQCLSA-N 482.631 4.815 0 50 JJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1 2831103 SSCBARODRXBWGO-UHFFFAOYSA-N 481.359 4.547 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 2920789 TVLDEDZVJFADBK-JOCHJYFZSA-N 466.563 4.876 0 50 JJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 3053023 GKSQTTOCMLLPFX-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 3115765 GRSBQLCCZYINTO-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)ccc1Cl 4122810 PRNKDVVSCAIUHN-UHFFFAOYSA-N 477.992 4.937 0 50 JJAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(NC(=O)CCc3ccccc3)s2)cc1 9012206 JAKKOVLMLGCICD-HNNXBMFYSA-N 456.593 4.627 0 50 JJAA COCc1ccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC)C2)o1 11996277 JFXSEIKIDOVQTM-UHFFFAOYSA-N 450.516 4.746 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)n(C)n1 12218964 RACCTOJWTURFDE-RQARHRADSA-N 488.607 4.661 0 50 JJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cccnc3)N(C3C4CC5CC(C4)CC3C5)C2)cc1 12247103 SXOQYRYKVPTMFL-YSOGYCHQSA-N 477.674 4.766 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccccc3Cl)CC2)N1Cc1ccccc1 14534642 KQXZRXYHTMLTBP-UHFFFAOYSA-N 474.992 4.734 0 50 JJAA C[C@@H](CCc1ccccc1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 14880019 QBGCQSORKFALQB-DEOSSOPVSA-N 456.634 4.620 0 50 JJAA O=C(c1ccsc1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14973652 CYYQKIOTTDSUPE-UHFFFAOYSA-N 462.615 4.964 0 50 JJAA COC(=O)[C@@H]1C(=O)Oc2ccc3ccccc3c2[C@@H]1[C@H](C)C(=O)c1ccc(Br)cc1 101910012 XEORBFKZSBAWIA-JBZDTAIVSA-N 467.315 4.913 0 50 JJAA O=C(N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169759524 RPILDZASRFRQLU-MRXNPFEDSA-N 450.848 4.637 0 50 JJAA COc1ccc([C@@H]2CCCN2C(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)cc1OC 1875257313 HLPJCSADNDKWJS-INIZCTEOSA-N 484.647 4.625 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1OC(F)F 653979 CGTSRPVDBIQFLX-UHFFFAOYSA-N 452.866 4.995 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CC[C@@H](C)C2 1065207 VIBNADIXLPSBSV-SNVBAGLBSA-N 473.542 4.898 0 50 JJAA Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)Nc2nccs2)n1Cc1ccccc1 1160177 JVUFYLXOBQYMBS-QGZVFWFLSA-N 465.604 4.790 0 50 JJAA CCOc1c(OC)cccc1C1C(C(=O)OC)=CN(c2cccc(C(F)(F)F)c2)C=C1C(=O)OC 2868726 GVBQRJBEOLRWGU-UHFFFAOYSA-N 491.462 4.830 0 50 JJAA CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Br)cc1 8452681 TWWOIRYLFNOIST-UHFFFAOYSA-N 475.364 4.501 0 50 JJAA CCN1CCC[C@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccsc1)C2 12162772 CBMZHJDZUYEJHJ-CYFREDJKSA-N 479.671 4.811 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(CCc1ccccc1)CC2 14533823 JQOVXJPMLSJBMO-UHFFFAOYSA-N 485.628 4.718 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC/C=C/C(C)C)cnc2n1CCc1ccccc1 14753835 CHPNSCPASAJGNC-CQQBXOTJSA-N 490.604 4.665 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc(OCCO)c2)CC1 14990150 KQEPUFOYSUCQFU-NDEPHWFRSA-N 494.607 4.694 0 50 JJAA COc1ccc(CN[C@@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)c(OC)c1 20109965 PKUZJTNGUVVCTP-LJQANCHMSA-N 467.635 4.703 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2)sc2c1CCC2 55505522 LWCYEDGSFOEPEM-INIZCTEOSA-N 477.586 4.565 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3cscn3)ccc2c1NC(=O)/C=C/c1ccccc1 64058281 WLKSUOIGXAGVBY-DHZHZOJOSA-N 478.599 4.823 0 50 JJAA Cc1nc(-c2ccc(F)cc2)n(Cc2nc(-c3ccc(Cl)cc3)oc2C)c(=O)c1CCO 169754362 PMLKTAAKIDNUAE-UHFFFAOYSA-N 453.901 4.558 0 50 JJAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758643 ZYSQIIKVYCQJHG-XMMPIXPASA-N 497.039 4.667 0 50 JJAA C[C@@H](Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238923880 PXQVEEGGBCBFCF-JFIYKMOQSA-N 483.948 4.888 0 50 JJAA CC(C)[C@@H](C(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 252505451 VROXTLJPYRTTSU-RPBOFIJWSA-N 452.558 4.644 0 50 JJAA CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@@]5(C)[C@@]4(Br)C(=O)C[C@]32C)OCCO6)OCCO1 257349070 LGPAHKPSYJDVFT-IGJWLDKJSA-N 497.470 4.848 0 50 JJAA C[C@@H](c1ccccc1)n1c(-c2ccccc2)nn(CN2CCC(C(=O)Nc3cnccn3)CC2)c1=S 1875255508 MAKUKXJTAKIQRH-FQEVSTJZSA-N 499.644 4.789 0 50 JJAA CC(=O)N1c2ccc(S(=O)(=O)N3C[C@H](c4ccccc4)O[C@H](c4ccc(F)cc4)C3)cc2C[C@@H]1C 1875256823 RWWRYJJCLOZWFD-FYCNXDEQSA-N 494.588 4.627 0 50 JJAA CCn1nccc1-c1cc(CNc2ccc(Oc3ccnc(C(=O)NC)c3)c(F)c2)cc2c1OCO2 2325756256 GYDXSFUNMWACMH-UHFFFAOYSA-N 489.507 4.597 0 50 JJAA CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 677929 WDYWBHUCKNEHFT-UHFFFAOYSA-N 452.352 4.523 0 50 JJAA COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)ccc3o2)c1 881519 VRGDDMPDZNNEEW-UHFFFAOYSA-N 463.515 4.647 0 50 JJAA O=C(C[C@@H]1C(=O)N(c2cccc(F)c2)C(=O)N1CCc1ccccc1F)Nc1cccc(F)c1 1070683 KTSSQFAAMQJFTF-JOCHJYFZSA-N 467.447 4.513 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1 1145254 SVFHDMYVEPNIDT-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 1173852 NYEUBWMSRACNLZ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC)cc3)cc(C(=O)NC(C)(C)C)c2)cc1 1178234 BPDBCVDGPWSNOU-UHFFFAOYSA-N 475.545 4.737 0 50 JJAA O=c1oc2ccccc2c(O)c1C1c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21 5835063 PMUHMVLTTXRCBH-UHFFFAOYSA-N 478.412 4.997 0 50 JJAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N3CCCCCCC3)c21 11785282 YGBLYRRRVMJYLT-UHFFFAOYSA-N 454.596 4.572 0 50 JJAA C[C@@H](CNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1)c1ccccc1 11786745 FQPDIZJSESHZDS-NRFANRHFSA-N 471.601 4.707 0 50 JJAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)Cc3cccs3)CC2)c1 12242305 KJRLKHMNIMLSJB-UHFFFAOYSA-N 460.603 4.693 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(N[C@@H](C)Cc3ccc(OC)cc3)cc12 14532803 SKPGTSOTGRRVDT-SFHVURJKSA-N 496.608 4.506 0 50 JJAA CC[C@H](O)CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14989698 UKYYUQDBJMRMFN-OXJNMPFZSA-N 475.035 4.751 0 50 JJAA COc1cccc2c(N3CCN(Cc4ccccc4)CC3)nc(C(Cl)(Cl)Cl)nc12 16399545 XXKSFCLJELHFGS-UHFFFAOYSA-N 451.785 4.787 0 50 JJAA CCCCOc1ccc(OC)cc1NC(=O)C(=O)NC1(c2cccc(Br)c2)CCC1 170617016 JKXZPVATWCJCSU-UHFFFAOYSA-N 475.383 4.771 0 50 JJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309372 CIXZZNFYHKZAHA-NGSHPTGOSA-N 499.954 4.503 0 50 JJAA CCOC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2C[C@@H](O)[C@@]2(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@H]12 254509581 KIRFLCKWEBLZMD-HJBFVGNWSA-N 494.669 4.718 0 50 JJAA O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 914599163 VTPCLOLBSREJJA-AREMUKBSSA-N 477.520 4.718 0 50 JJAA Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)c1 725795 WFCXYVTWSYMDCA-UHFFFAOYSA-N 478.298 4.598 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 1049811 AKHSIXJAMFGXKY-UHFFFAOYSA-N 457.893 4.992 0 50 JJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 1062163 XKFPGTLGOARKGM-UHFFFAOYSA-N 493.368 4.599 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 1173702 PFZFISHELTXCEB-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CC[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 1427416 BWUWUBCPCBXHCN-JOCHJYFZSA-N 458.587 4.731 0 50 JJAA COCc1cc(C)nc2sc3c(=O)n(C[C@@H](O)c4ccccc4)c(-c4ccccc4)nc3c12 1428516 MJFFUMBOFDZUDF-HXUWFJFHSA-N 457.555 4.862 0 50 JJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 2729930 XMZUANBIEKICOF-UHFFFAOYSA-N 467.513 4.840 0 50 JJAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCc3ccco3)c21 12151083 YVYKNPQUVSZEKQ-JOCHJYFZSA-N 464.566 4.509 0 50 JJAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13153091 AMDBFSJFONAPMC-UHFFFAOYSA-N 486.959 4.637 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCCCC3)cc12 14535803 COFBPFQBLNWURP-QFBILLFUSA-N 456.587 4.731 0 50 JJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)CSc2ccncc2)C3)c1 14882896 CAZWVNGTBIHCAZ-LJQANCHMSA-N 450.535 4.611 0 50 JJAA COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1Cc2ccccc2O[C@H](c2ccccc2OC)C1)CC3 14963785 KSPWXIVBVRTOMP-LJAQVGFWSA-N 497.595 4.706 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1 245238174 FGNDIEBTCXFVEE-LFCPWCDWSA-N 488.634 4.731 0 50 JJAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247968008 ZZOWBDCIMKSMAF-CZYKHXBRSA-N 478.426 4.697 0 50 JJAA CC(C)C[C@@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2[nH]1 252480184 BXNQBVYBZWOQCP-HXUWFJFHSA-N 475.014 4.664 0 50 JJAA Cc1c(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 253387622 HVDQBOGXNAWROE-BJLQDIEVSA-N 463.530 4.543 0 50 JJAA biogenic CC(C)c1ccc([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1 263618123 RIUHXVFJFMEPHJ-QFIPXVFZSA-N 452.352 4.783 0 50 JJAA C[C@@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Oc1cccc(CN(C)Cc2cnn(C)c2)c1 299783228 YVFWLIPXFLNGCB-FQEVSTJZSA-N 485.632 4.610 0 50 JJAA CCc1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)s2)cc1 334157377 ZKYIZYXZIIAICY-UHFFFAOYSA-O 476.401 4.925 0 50 JJAA C[C@H]1CN(c2ccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)cc2F)C[C@@H](C)O1 916413558 JYEGRGKSRFIDLA-DFXHWTJYSA-N 489.547 4.634 0 50 JJAA COc1ccc([C@@H](NC(=O)c2csc(Nc3ccccn3)n2)c2ccc(OC)cc2OC)cc1 1875351463 XAWPNAMOQTZCSA-HSZRJFAPSA-N 476.558 4.827 0 50 JJAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1ccnc2[nH]c(CC3CC3)nc12 2325803527 MJYGNYXNQPJMMV-UHFFFAOYSA-N 479.544 4.610 0 50 JJAA COc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc2)cc1 822159 SZAPQNWURFZBDN-UHFFFAOYSA-N 487.533 4.950 0 50 JJAA Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 1069782 CMDJWPFJQKPXRK-UHFFFAOYSA-N 497.580 4.928 0 50 JJAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)cc1 1136977 YKBLDDNXYPBYPT-UHFFFAOYSA-N 459.575 4.707 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 1204306 ZGGVNLBHXPTCRC-UHFFFAOYSA-N 452.576 4.790 0 50 JJAA O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 2165216 UTUGUFJAHXZQRP-NVNXTCNLSA-N 468.712 4.807 0 50 JJAA Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc(Br)s1 2804721 XUUFWLQNQQBDQP-UHFFFAOYSA-N 478.796 4.966 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 2836242 CWMFIBYVFBKNQI-UHFFFAOYSA-N 454.733 4.892 0 50 JJAA CCOC(=O)c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 2857817 AWLHLASYLPYXSC-UHFFFAOYSA-N 470.423 4.613 0 50 JJAA O=C(c1cccc(COc2cc(Cl)ccc2Cl)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455224 HRLSNEFHGFNAJF-LJQANCHMSA-N 465.230 4.993 0 50 JJAA Cc1[nH]c2c(C(=O)NCc3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)cccc2c1C 12149997 XWVNVDUKOGBFGJ-FQEVSTJZSA-N 475.618 4.626 0 50 JJAA CCC(=O)Nc1cc(C(=O)NCc2cccc(-n3cccn3)c2)c2c(c1)nc(Cc1ccccc1)n2C 12151447 NORFKVPHOUSDEN-UHFFFAOYSA-N 492.583 4.628 0 50 JJAA O=C(c1cc2cc(C3(O)CCN(Cc4cc5ccccc5s4)CC3)ccc2o1)N1CCOCC1 12190636 RLKRLQSPNQGCNQ-UHFFFAOYSA-N 476.598 4.604 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 16711723 PSDVHANRIHCUOB-NLZIUFDSSA-N 492.666 4.644 0 50 JJAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)c(C)c1C 23361996 OHHDDPOKHFAIPB-XCZPVHLTSA-N 489.635 4.543 0 50 JJAA CCOc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OCC 169753392 QXKJVEXDEAFUQC-FQEVSTJZSA-N 468.985 4.926 0 50 JJAA Cc1cc(=O)oc2cc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)c(Cl)cc12 225420198 GOWOSOWXNODCBF-NFHWZJRKSA-N 483.008 4.555 0 50 JJAA Cc1ccccc1[C@@H](C)c1noc(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1 238900269 IIGWNYSUIPAIKE-MRXNPFEDSA-N 490.423 4.861 0 50 JJAA O=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCC1 239672800 BVJQMBFRLGAELE-HSZRJFAPSA-N 459.571 4.741 0 50 JJAA COc1ccc([C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1 253471274 OPFGQKVPCXTPJR-GOSISDBHSA-N 463.408 4.722 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(F)cc3)C2)c1 328597017 CLTBGLNEFOOXPQ-QHCPKHFHSA-N 454.523 4.691 0 50 JJAA O=C(Nc1ccc(-c2nc(-c3ccc(F)cn3)no2)cc1)c1ccccc1I 904934085 HZXRFEBXXFSZFM-UHFFFAOYSA-N 486.244 4.795 0 50 JJAA O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 1248703718 FSKSZHRSWMPXOS-IFMALSPDSA-N 454.578 4.774 0 50 JJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)C2c3ccccc3Oc3ccccc32)c1C(N)=O 995239 XYRIXOJNDHNCDG-UHFFFAOYSA-N 450.516 4.597 0 50 JJAA COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1123377 VYYWEDBWQSCSDP-RUZDIDTESA-N 497.503 4.671 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 1138349 HZTGRURJXOIPDU-UHFFFAOYSA-N 457.360 4.595 0 50 JJAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 1140545 APYRPWQTPTUWOD-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(I)c1 2145316 ICTROHVQDBETBL-UHFFFAOYSA-N 485.778 4.672 0 50 JJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccc2c(c1)OCO2 2263020 LYDMOKGGSJPOIQ-UHFFFAOYSA-N 495.358 4.796 0 50 JJAA O=C1CN(C(=O)Cc2ccc(F)cc2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 2456519 SSHOIXXDLVNRKG-HSZRJFAPSA-N 453.311 4.701 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12 12383212 BWPWEBDBEVUZJT-STOISNSZSA-N 463.455 4.637 0 50 JJAA Cc1ccsc1CN1CCC(O)(c2ccc3oc(C(=O)N(C)CCc4ccccn4)cc3c2)CC1 12454813 MMBFBZPBKTZRSU-UHFFFAOYSA-N 489.641 4.996 0 50 JJAA O=C(Cc1ccsc1)N1CCc2c(cc(-c3ccccc3Cl)c(=O)n2Cc2ccncc2)C1 14532649 GHRCRFJJCCQZQI-UHFFFAOYSA-N 476.001 4.801 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@H](C)C3CCCCC3)cnc21 14541401 QNBWYUUGDWODDS-MRXNPFEDSA-N 468.554 4.695 0 50 JJAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 15069074 FVQHPNOZVNHOLU-UHFFFAOYSA-N 481.458 4.730 0 50 JJAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1nnc2ccccc21 22184752 YRZWHERKXINQTO-SANMLTNESA-N 465.513 4.848 0 50 JJAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3)O[C@H]2C1=O 230027667 ILRRTUNBFQAYMI-YTFSRNRJSA-N 493.357 4.899 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239412564 SWACHXMLYABKJZ-PWCQDKJGSA-N 491.385 4.821 0 50 JJAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1cc(F)cc(I)c1 1775976361 QPCPAKIJXCKHTO-UHFFFAOYSA-N 473.698 4.778 0 50 JJAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(Br)cc2C(C)C)CC1 1875319374 ZPLUKXBURKSMFK-UHFFFAOYSA-N 481.456 4.791 0 50 JJAA COc1cc(CN(C)c2ccc(C(=O)N[C@@H]3COC4(CCCCC4)C3)cn2)ccc1SC 2325825378 NWLOYQLNOISRNW-FQEVSTJZSA-N 455.624 4.670 0 50 JJAA O=C(Nc1ccccc1)Nc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3ccc(F)cc3)C2)c1 2325878328 LHKVUKDPTNVPKX-QFIPXVFZSA-N 461.497 4.506 0 50 JJAA Cc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(Br)cn1 1160390 NKTXJIIXEYIJKQ-UHFFFAOYSA-N 454.324 4.731 0 50 JJAA aggregator CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2CC)c2ccc(C)cc2)cc1 1173775 YTSVLSGHRYBFMU-UHFFFAOYSA-N 452.576 4.790 0 50 JJAA Clc1ccc(OCn2ccc(-c3nc4c5ccccc5ncn4n3)n2)c(Br)c1 2808014 FKIBPSMZAGVUFA-UHFFFAOYSA-N 455.703 4.593 0 50 JJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1 2987054 YYETXSDJSJLEMU-UHFFFAOYSA-N 479.396 4.932 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1 9305649 HLGKDCHUQDDMCU-KRWDZBQOSA-N 451.596 4.643 0 50 JJAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCC[C@H](c4[nH]ncc4Cc4ccccc4)C3)c2)n1 11912021 XVYMZSZPDUUFQP-VWLOTQADSA-N 453.590 4.882 0 50 JJAA CCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccccc1OC)C2 12000588 GGVZCEJVGKIUPM-NRFANRHFSA-N 454.979 4.947 0 50 JJAA O=c1c(CNCc2cnn(-c3ccccc3)n2)cc2ccc(F)cc2n1Cc1ccccc1Cl 12455724 OSLAHTVXOPQODR-UHFFFAOYSA-N 473.939 4.713 0 50 JJAA O=C(Nc1ccc(F)c(Cl)c1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 13882262 KRJWFBXHJCMJJE-ORMMXULVSA-N 453.743 4.767 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1 14881998 WFNAGCYYPWQMGZ-GIPLCNRYSA-N 491.035 4.709 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 15746582 RCNGLQIRQLQASA-KGLIPLIRSA-N 464.337 4.570 0 50 JJAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 16491434 IWPFAIMUYWZCKH-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@H]4CCCO4)cc3N2)cc1C 239433105 XFJMJZYIBGEUEF-RYRKJORJSA-N 478.544 4.886 0 50 JJAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1CC(C)C 409415210 WZCUUSOHGHBFIB-FCHUYYIVSA-N 472.699 4.876 0 50 JJAA biogenic CC(C)Oc1cccc(-c2nc(-c3ccc(N4CCCC4)cn3)nn2C2C[C@@H](C)O[C@H](C)C2)n1 1875348787 CNKMIILCNXJHMC-RTBURBONSA-N 462.598 4.918 0 50 JJAA O=C(Nc1cccc(-c2noc([C@@H]3CCCO3)n2)c1)Nc1ccc2nc(N3CCOCC3)sc2c1 1875359153 WLFUGAZBEHCKKT-IBGZPJMESA-N 492.561 4.678 0 50 JJAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)c(OC)c1 1070613 LEOQSPFOAWXADL-AREMUKBSSA-N 465.933 4.673 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc(C)c1C 1073079 YAICGWYRINBJNG-UHFFFAOYSA-N 451.957 4.976 0 50 JJAA CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc1 1124346 IUYYADVKEMIDJL-UHFFFAOYSA-N 464.385 4.632 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)Cc2c(Cl)cccc2Cl)cc1 1162576 PASXZGJSVABBIM-UHFFFAOYSA-N 455.407 4.552 0 50 JJAA Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1 1163279 GHAAPPKILKYWGU-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccn2)n2nc(SCc3ccccc3)nc2N1 8591578 VZUYIOJNBCRLGV-QFIPXVFZSA-N 454.559 4.893 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc3cc[nH]c3c1)C2 12022718 OEFDWNFIASKXLH-UHFFFAOYSA-N 470.598 4.722 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@H](C)O)c4)c3N2)cc1OC 12383756 GXYUYUIGJVFVCE-FPSMJMQUSA-N 490.482 4.866 0 50 JJAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14741890 KVWCFGNJKYZYPI-UHFFFAOYSA-N 477.634 4.536 0 50 JJAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)s1 14986777 OUUZOMQBDRCHHV-QHCPKHFHSA-N 465.663 4.937 0 50 JJAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccc(-c4ccccc4C)cc2)CC3)c1 14990536 GAZAHHXATXKEKC-QFIPXVFZSA-N 495.627 4.811 0 50 JJAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CN[C@@H](C)c1csc(C)n1 299779296 QLMSRXHGXFOOTD-AWEZNQCLSA-N 483.619 4.797 0 50 JJAA O=C1C[C@H](c2nc(-c3ccc(CN4CCOCC4)cc3)no2)CN1c1ccc2c(c1)Cc1ccccc1-2 904517396 YVDULCLUZCRCBG-DEOSSOPVSA-N 492.579 4.661 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCOc2ccc(Oc3ccccc3)cc2)CC1 2325823302 NFDOMJKDXKIXPK-UHFFFAOYSA-N 488.540 4.854 0 50 JJAA N[C@H](C(=O)Nc1nnc(-c2cc(Cl)cc(Cl)c2)s1)c1cccc(Br)c1 2325869739 ZFRLHKXRSFVOEI-ZDUSSCGKSA-N 458.168 4.913 0 50 JJAA C[C@@H](Cc1c[nH]c2ccc(F)cc12)NC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)cc2)c1 2325879281 PGWKKMXQKRNGKK-HNNXBMFYSA-N 452.917 4.923 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)OC(C)C)c1C 2734214 KTKNCNLGNFHHHT-UHFFFAOYSA-N 450.988 4.938 0 50 JJAA Cc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 2815736 OJPLMILTOUTKBU-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA O=C1c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)c1nc2c3c4c(sc3ncn2n1)CCCC4 2876421 LTYPJYIJSGZJRE-FQEVSTJZSA-N 479.565 4.798 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 3002345 ODUJTJRQSSWUNI-HXUWFJFHSA-N 481.401 4.937 0 50 JJAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@@H](c3c(F)cccc3Cl)C2)c1 9382248 VVYWZXJDDBVCOY-GOSISDBHSA-N 477.970 4.904 0 50 JJAA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 9410196 NJCLNVWRYRLGNI-UHFFFAOYSA-N 463.965 4.840 0 50 JJAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@H](C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12 11865620 IDPOBLGKQBGXKZ-JSRJAPPDSA-N 491.584 4.775 0 50 JJAA biogenic COc1cccc(CNC2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)c1OC 11970307 LAWAIBFWTWGORH-UHFFFAOYSA-N 451.611 4.981 0 50 JJAA CCN(CC)CCOC(=O)c1oc2cc3c(C)c(C(=O)OCCN(CC)CC)oc3cc2c1C 12411634 NURUYEGTPXFTDE-UHFFFAOYSA-N 472.582 4.793 0 50 JJAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1)c1ccccc1C(F)(F)F 12450037 WCDMODXHPOZDCJ-QGZVFWFLSA-N 476.524 4.546 0 50 JJAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Oc2ccccc2)cc1 14185890 CPINOGXNLCJBIZ-UHFFFAOYSA-N 478.614 4.726 0 50 JJAA O=C1O[C@@H]2C=CC(Br)=C[C@@H]2C=C1C(=O)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2 15686338 DQBJPQJPOVXEGN-QVJSAIJNSA-N 494.410 4.829 0 50 JJAA Cc1ccn(CCC(=O)NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2C)n1 20419013 BTNTUKAMERYNMM-UHFFFAOYSA-N 481.025 4.733 0 50 JJAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(Cc1nc(-c3ccccc3)cs1)C2 20776520 DAQUTNRTGJWXFT-UHFFFAOYSA-N 474.655 4.992 0 50 JJAA CCOc1cccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(=O)CC)c1 170612521 PEAVOOOUSPCJGX-VWLOTQADSA-N 477.586 4.974 0 50 JJAA O=C(O)CC[C@H]1CN(Cc2cccc3ccccc23)CC[C@H]1N1CCN(c2ccccc2F)CC1 299760474 SXRSRPNMUFSOLP-RPLLCQBOSA-N 475.608 4.856 0 50 JJAA C[C@H](Sc1ncccc1C(=O)NCc1ccc(-c2nc3ccccc3s2)o1)C(=O)N1CCCC1 303161028 UAWYEIDPNFDIGP-INIZCTEOSA-N 492.626 4.984 0 50 JJAA CCCCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccccc2)c1=NC(=O)c1ccccc1 334158053 LPOBXGDEBKNTHO-UHFFFAOYSA-N 484.581 4.843 0 50 JJAA C[C@]1(c2cccc(NC(=O)c3cc(-c4nc5ccccc5s4)nc4ccccc34)c2)NC(=O)NC1=O 920003700 PFBDIUZGOSXHNS-HHHXNRCGSA-N 493.548 4.818 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)NC[C@](C)(O)c3ccc(F)cc3)cc2Cl)n1 1875327301 USRUJNIXBUWFQL-GYCJOSAFSA-N 487.963 4.521 0 50 JJAA COc1cccc(Cn2nc(-c3cc(OC)ccn3)nc2[C@H]2CCCN2C(=O)CC(C)(C)C)c1 1875348021 FZZVSVYQPIKGRR-JOCHJYFZSA-N 463.582 4.505 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1Cl 1063830 NAWXWXIMBJGGCU-UHFFFAOYSA-N 487.386 4.604 0 50 JJAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1 1095052 KLVCHPZLUUYXEM-UHFFFAOYSA-N 498.819 4.549 0 50 JJAA COC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@@]2(C)C(=O)c1ccc(Br)cc1 1142320 PXHYMNLBLXZYJA-IGKWTDBASA-N 465.299 4.667 0 50 JJAA COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1OC 2769420 LWGRXPXTGHKRAQ-UHFFFAOYSA-N 452.461 4.590 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1I 2856929 DVOBPIISQCAJON-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1 8445080 JVVDCZDIOARJGT-UHFFFAOYSA-N 491.548 4.613 0 50 JJAA CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1 8613960 AWVBEYBCKWTZSP-UHFFFAOYSA-N 478.570 4.647 0 50 JJAA CC(C)C(=O)NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1 12154788 QFBQMMQCMFBQKM-UHFFFAOYSA-N 464.513 4.729 0 50 JJAA O=C1N[C@@H](CC(=O)N2CCC(n3c(COc4ccccc4)nc4ccccc43)CC2)c2ccccc21 12242275 RIHVSPSDKXWTNZ-VWLOTQADSA-N 480.568 4.654 0 50 JJAA O=C(N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl)N[C@H](N1CCCCC1)C(Cl)(Cl)Cl 12343567 SUMOOOZVKIGHLF-TXEJJXNPSA-N 489.102 4.650 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(F)cc2)cc1 13896507 WRXTWLBDSPXFLB-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(CC[C@@H](C)c1ccc(C)o1)CC2 14540620 YSCPXZOMSFYOGA-MRXNPFEDSA-N 456.612 4.521 0 50 JJAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N(C)[C@H](C)c3cccs3)c21 15069460 NZUDPDQNCKLOBT-MRXNPFEDSA-N 477.590 4.598 0 50 JJAA COc1cccc(C[C@]2(C3CCN(CC(c4ccccc4)c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 20600757 UWSUZVNZYAMBMY-WJOKGBTCSA-N 497.639 4.702 0 50 JJAA O=C(Cn1c2c(s/c1=N/C(=O)c1ccc(Br)cc1)CCCC2)c1ccccc1 102265486 NSTHWKFRTJGOQA-ZNTNEXAZSA-N 455.377 4.815 0 50 JJAA O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2ncnc3sccc23)CC1 219267941 IWOHNWPYHOANFY-UHFFFAOYSA-N 457.584 4.930 0 50 JJAA Cc1ccc(C)c2c1CC[C@]13C=C[C@@]21[C@H]1C=C[C@H]3n2c(=O)n([C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331466 HFTJRLQENRWGBS-YQXSLGKHSA-N 469.629 4.922 0 50 JJAA COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1OC 253412902 SKQHIZCECUYGSY-SFHVURJKSA-N 458.466 4.927 0 50 JJAA biogenic CCc1ccc(Oc2cc(N3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)ncn2)cc1 263618240 RWPXEGQBWHRQCG-UHFFFAOYSA-N 499.659 4.829 0 50 JJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1OCC(=O)O 409414650 ZLFSEFFZRPKIDO-DEOSSOPVSA-N 489.528 4.544 0 50 JJAA Cc1ccc(CN(C(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 1857799582 MIONTUNSDNPOHE-JOCHJYFZSA-N 482.602 4.575 0 50 JJAA CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1c1nc(CC2CC2)nn1-c1ccc(Cl)c(Cl)c1 1875348038 GOUJHCPAIXVOKD-YOEHRIQHSA-N 453.370 4.569 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc3nc(C4CCNCC4)[nH]c3c2)c1)c1ccc(F)cc1 2325880077 TUDDHAJXTGCBHP-UHFFFAOYSA-N 457.509 4.674 0 50 JJAA COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 660968 FLUXFCVYBRNXFL-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3n2)cc1 848671 VYYPERYHNMFHRL-UHFFFAOYSA-N 483.469 4.825 0 50 JJAA CCCCc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 2851462 ZQVVNMQFSBEDEE-UHFFFAOYSA-N 452.576 4.872 0 50 JJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC 2860587 YJKDYGUVHANFIU-UHFFFAOYSA-N 494.356 4.983 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1 2872259 SJGAFFFOBWEVDN-UHFFFAOYSA-N 460.939 4.557 0 50 JJAA Cc1cccc(N2CCN(c3cc(C)nc4c(-c5ccccc5)c(C(F)(F)F)nn34)CC2)n1 10383603 KDTXSJKFYKCZIY-UHFFFAOYSA-N 452.484 4.754 0 50 JJAA COc1cccc(CC2=NO[C@H](C(=O)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2)c1 11869258 PHFPNZZGAAQPPV-NDEPHWFRSA-N 484.596 4.557 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1Cl 11996076 DMEYYEVQMITXRK-PXNSSMCTSA-N 470.997 4.997 0 50 JJAA O=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12150391 KFIHINHGJOITFP-GJZUVCINSA-N 478.552 4.752 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1ccc(F)cc1F)CC2 12211678 QQHBNEPYGDTKPQ-FTJBHMTQSA-N 482.596 4.989 0 50 JJAA CNS(=O)(=O)c1cc(NCc2cccc3cccnc23)cc(C(=O)Nc2cccc(SC)c2)c1 14535699 FVRRQYSKUIKTSJ-UHFFFAOYSA-N 492.626 4.729 0 50 JJAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1ccc(C(F)(F)F)cc1 14992440 NDBAJFYZHNGRRC-UHFFFAOYSA-N 461.484 4.617 0 50 JJAA COc1cccc(CN2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c1OC 14992541 KGFHTGYZGPMNEA-UHFFFAOYSA-N 492.591 4.726 0 50 JJAA CCCOc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1OC 16448436 ALHYVJRWSLUJHJ-FQEVSTJZSA-N 474.355 4.513 0 50 JJAA O=C(c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)N1CCCCC1 17835790 WKCBYPDRYRXMRL-LEABRGHYSA-N 462.549 4.709 0 50 JJAA Cc1cc(N2CCN(C3=NCC(C)(C)S3)CC2)n2nc(-c3cccc(Cl)c3)c(C)c2n1 40216711 ZYHKBOXLTHNISV-UHFFFAOYSA-N 455.031 4.670 0 50 JJAA COc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3C)[C@H]2c2cccc(Br)c2)C1=O 100713557 UZERHSVQCGYKMO-RJGXRXQPSA-N 493.357 4.817 0 50 JJAA Cc1c(Br)ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C 101697071 XNENVHSWHNBSLW-VRIGVRMUSA-N 495.417 4.647 0 50 JJAA COc1ccc([C@H]2CCCN2C(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)c2ccccc12 252523049 BSPWEHLYRPJMNC-DHIUTWEWSA-N 457.530 4.692 0 50 JJAA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12 253487311 ILSFKDYQNWXPHW-INVAMZEASA-N 477.564 4.901 0 50 JJAA O=C(N=[S@]1(=O)CCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 1875343400 HQMPVHBIICIOKD-PMERELPUSA-N 478.954 4.503 0 50 JJAA O=C1C[C@](O)(C(=O)N2CCC[C@H](Cc3csc4ccccc34)C2)c2cc(Cl)ccc2N1 1875347068 QAMVNXISQORSQW-OYLFLEFRSA-N 454.979 4.566 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OCc1ccccc1 958973 CLDMKTBDIBVBMY-RUZDIDTESA-N 467.529 4.793 0 50 JJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 1064498 FGJXMVDKLNFOES-UHFFFAOYSA-N 467.547 4.702 0 50 JJAA COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1110261 XNDHHLPFYANYFB-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA Cc1ccc(CN(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(Br)cc2)cc1 1143573 JCYODHKTMIUPCB-UHFFFAOYSA-N 491.382 4.726 0 50 JJAA CCCOC(=O)c1cc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)ccc1Cl 2191485 PDCQHOSTNXNSNJ-UHFFFAOYSA-N 485.787 4.805 0 50 JJAA CCOc1ccc([C@H]2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC 8583294 VNEUZIFIOGZXQT-SANMLTNESA-N 450.579 4.729 0 50 JJAA Cc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)c1 8591562 KVCWFYFHQKOQOA-UHFFFAOYSA-N 480.568 4.516 0 50 JJAA COc1ccc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cc1Cn1cccn1 11817187 DILDPTJMZQWOPK-UHFFFAOYSA-N 473.539 4.776 0 50 JJAA CC[C@H]1CN(CCC(=O)N[C@@H](c2ccncc2)c2ccccc2C)Cc2cc(OC)ccc2O1 12152858 GQKLYLYPZABQGU-FIPFOOKPSA-N 459.590 4.668 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccccc1S[C@@H](c1ccccc1Cl)C2 12245139 VAMRCRLAWXCGOR-HSZRJFAPSA-N 466.990 4.661 0 50 JJAA Cc1ccn(CCC(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)n1 12451694 UHLXEIAOGKAVPJ-HHHXNRCGSA-N 484.644 4.549 0 50 JJAA COc1cccc(-n2c(CNC(=O)c3sccc3C)nnc2SCCc2ccccc2)c1 14882153 LPQAZBNRZVIVEJ-UHFFFAOYSA-N 464.616 4.911 0 50 JJAA Cn1c(SCC2CCCCC2)nnc1[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc(F)c1 14999515 AULKVPHGJHKNRT-JOCHJYFZSA-N 488.654 4.889 0 50 JJAA CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1 15070292 RQOAMFRFJIZNII-HSZRJFAPSA-N 463.622 4.540 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2cccc(Br)c2)cc1OC 16115447 PJTOFAVQMWJHSW-GZTJUZNOSA-N 487.375 4.937 0 50 JJAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 16480846 FAXRTDFLZVFGGU-UHFFFAOYSA-N 475.035 4.585 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 245312310 TWRMAQGRZFHYQW-FCBCXNLDSA-N 474.969 4.964 0 50 JJAA CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccsc3)[C@@H](c3ccc(Cl)o3)C2)c1 253432381 KAKHGWQBBKEOHW-QGZVFWFLSA-N 463.968 4.748 0 50 JJAA BrC1(Br)C[C@H]2[C@H]3[C@H]4[C@@H]2[C@@H]2[C@@H]([C@@H]4[C@@H]3C1)C2(Br)Br 254838698 SWTSSGUICVBEPX-FQSAAGNWSA-N 475.844 4.736 0 50 JJAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3C)CC2=O)cc1 334161587 COAYLRIIHFJOPU-GGAORHGYSA-N 485.584 4.704 0 50 JJAA CCc1ccc(N(C(=O)c2ccc3c(c2)CCN3C(=O)CNC(C)=O)c2nc3ccccc3s2)cc1 1875362781 SKUTYQGYLMTHQU-UHFFFAOYSA-N 498.608 4.862 0 50 JJAA COc1ccc(-c2oc3c(c2CC(=O)NCc2csc(C)n2)c(=O)oc2ccccc23)cc1 2049513427 SOVWCWBLPFNUPE-UHFFFAOYSA-N 460.511 4.839 0 50 JJAA NC(=O)N[C@H](CC(=O)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1 2325825547 UTCVCSPCTHPSOZ-QPPBQGQZSA-N 484.383 4.934 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2cc(C)cc(C)c2)cc1OC 840700 GVNRFPQGEAGAEY-UHFFFAOYSA-N 482.602 4.771 0 50 JJAA COc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1134516 ISRGYQLGVNJQKL-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCc1cccs1 1156876 GQOLPUXAOZNGFY-UHFFFAOYSA-N 467.641 4.796 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 2853236 GTWQKMHAYBDEBE-UHFFFAOYSA-N 456.589 4.641 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1cc(C)cc(C)c1 2877800 UNOHOJMLDOYRGS-UHFFFAOYSA-N 470.635 4.822 0 50 JJAA O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2OCc2ccccn2)N1 8740409 CGBMNTFDANGFBQ-NFBKMPQASA-N 478.346 4.593 0 50 JJAA biogenic CCOc1cc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc(Br)c1OC 9206612 MQGWCWGCILEJGT-UHFFFAOYSA-N 466.376 4.678 0 50 JJAA CCCCN(C)C(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@H](C)C1 12036110 CIZIGGXXQOFIOO-FQEVSTJZSA-N 452.595 4.952 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc(O)cc2)CC1 12038218 BJFCPEXGTCHPGZ-HHHXNRCGSA-N 450.602 4.529 0 50 JJAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc1 12126272 SRPRVIQSIWXPKL-UHFFFAOYSA-N 464.631 4.668 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc(Cl)cc3)CC2)N1Cc1ccccc1 14533941 NNFFDPPYERUBQZ-UHFFFAOYSA-N 474.992 4.734 0 50 JJAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(C/C=C/c3ccccc3)CC2)N1CCc1ccccc1 14540601 YXSBZGLALVAUCW-RIYZIHGNSA-N 480.612 4.637 0 50 JJAA COc1ccc(OC)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1 14973669 IUJJABXOEVGFMF-UHFFFAOYSA-N 489.616 4.537 0 50 JJAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c1 245310032 GTHLNEAZSXTCLN-YPAWHYETSA-N 452.869 4.539 0 50 JJAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccc(F)cc2Cl)C1 408525708 VRPAABSQMHNDNX-LJQANCHMSA-N 477.970 4.904 0 50 JJAA CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2nnc(O)c3ccccc23)cc1 952962065 YMHKMJJSVNVQOE-UHFFFAOYSA-N 456.502 4.677 0 50 JJAA O=C(Nc1ccnn1C[C@@H]1CCOC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1318222725 AZBKKGPVHOMRGI-HNNXBMFYSA-N 478.350 4.545 0 50 JJAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1OC 1775975084 DIWDAZGJHQVKSD-FQEVSTJZSA-N 455.942 4.579 0 50 JJAA Cc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3Cl)CC2)c1Br 1875330608 VEWXGFWKVSFLCB-UHFFFAOYSA-N 476.806 4.671 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C 996107 MWCNNBLPGBAQKS-UHFFFAOYSA-N 463.559 4.514 0 50 JJAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 1076269 OVJFUQPYPONQON-UHFFFAOYSA-N 482.606 4.790 0 50 JJAA O=S(=O)(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 1117171 ZHNBKVNGLIQVFB-UHFFFAOYSA-N 457.360 4.595 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)c(CSc2nc3ccccc3s2)c1 1131138 GAKWJIALBSATMA-HXUWFJFHSA-N 469.588 4.788 0 50 JJAA COc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 1176094 YIMMFCHZAXOZRE-IUXPMGMMSA-N 452.301 4.842 0 50 JJAA COc1ccc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)cc1OC 1219993 VUBXFDJMIKBJQD-UHFFFAOYSA-N 460.387 4.824 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 1240676 BBQVLELGGFYRFS-UHFFFAOYSA-N 450.907 4.686 0 50 JJAA COc1ccc2c(c1)C1=C([C@@H](c3ccc(OC)c(OC)c3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 2542247 DAAXVBZELHFENA-CLJLJLNGSA-N 486.503 4.656 0 50 JJAA O=S(=O)(Oc1ccccc1-c1ccccc1OS(=O)(=O)c1ccccc1)c1ccccc1 2594638 GNRNSJHBHGUUDJ-UHFFFAOYSA-N 466.536 4.889 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 2858911 WOUCYBMGGALSIT-VWLOTQADSA-N 492.572 4.907 0 50 JJAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2cccnc12 9906076 IDWZFXFWLJUCSO-UHFFFAOYSA-N 451.935 4.722 0 50 JJAA C[C@H](NC(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)c1cnc(-c2ccccc2)s1 11882472 QWHFAKVJFAQAPY-SSOJOUAXSA-N 451.567 4.798 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)NCCn3ccc4ccccc43)CCC(=O)N2)c2ccccc12 11913592 XNSYIOZTLGGOCZ-LJAQVGFWSA-N 469.585 4.591 0 50 JJAA COC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 12123320 LVVUPULNHKWLRH-KRWDZBQOSA-N 492.494 4.566 0 50 JJAA O=C(NCc1cc(C(F)(F)F)ccc1F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12149483 DBEQQXSXLLFCHU-UHFFFAOYSA-N 493.501 4.677 0 50 JJAA Cc1nc(CC(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cs1 12219097 SHQBLILOAJPAPO-OAQYLSRUSA-N 481.622 4.654 0 50 JJAA COc1ccc(CCC(=O)N2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1OC 12325669 MSUCBQZILLULAR-NRFANRHFSA-N 463.553 4.947 0 50 JJAA CNS(=O)(=O)c1cc(NCc2ccc(C)s2)cc(C(=O)Nc2cccc(SC)c2)c1 14530824 GSPQGURAMOAALZ-UHFFFAOYSA-N 461.634 4.551 0 50 JJAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 14531806 NUDYEAJGXFKKQD-HXUWFJFHSA-N 463.651 4.690 0 50 JJAA COC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1cc(OC)c(OC)cc1OC 20551436 OPGYDVRQANWEDQ-AWEZNQCLSA-N 455.532 4.965 0 50 JJAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N(C)[C@H](C)c3nccs3)CC2)cc1 55569078 VPSHLYHUOQCNSS-OAQYLSRUSA-N 492.689 4.715 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549962 HAOYILUZYVJOQC-PIXQIBFHSA-N 495.362 4.512 0 50 JJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 245328189 TWCJORORZJHYNN-UWXQAFAOSA-N 457.530 4.802 0 50 JJAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 253413735 VOFIVJDPXKUISD-SQJMNOBHSA-N 460.574 4.562 0 50 JJAA biogenic Cc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(OC(C)C)cc5)oc4C)c(=O)c3c2CO)cc1 263616847 KVPYJAKIWNLYID-UHFFFAOYSA-N 484.556 4.763 0 50 JJAA Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3nc4ccc(F)cc4s3)nc3ccccc3c2=O)nc1 856175832 VWDYRXAJXTUWKQ-AWEZNQCLSA-N 491.573 4.957 0 50 JJAA N[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1cccnc1Oc1cccc(F)c1 1875351406 VGCKPTLPKXAGRM-RUZDIDTESA-N 457.505 4.992 0 50 JJAA COc1ccc([C@@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)c2ccc(Br)o2)cc1 1053081 ZTTLPNHYMMCLOX-SFHVURJKSA-N 465.307 4.919 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 1139009 ZGHVUNNHFXBOLD-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 1178596 IWSKDUCGDQWJRR-UHFFFAOYSA-N 457.515 4.611 0 50 JJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 1232178 GBBMVIZLQQFOLT-KRWDZBQOSA-N 476.813 4.507 0 50 JJAA CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1 2694979 UVXKPJSMQZNKAT-UHFFFAOYSA-N 484.628 4.802 0 50 JJAA aggregator CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 2849481 QQGXJPHNVLKQRO-FQEVSTJZSA-N 490.004 4.948 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(OC)c1 4019369 KKOMJUUHJGSBNO-UHFFFAOYSA-N 498.645 4.576 0 50 JJAA COc1ccc2[nH]cc(CCN3C(=S)N(c4ccccc4)C(=O)[C@H]3CC(=O)Nc3ccccc3)c2c1 9482181 FOEKGCCMDADLAL-RUZDIDTESA-N 498.608 4.750 0 50 JJAA O=S(=O)(c1ccccc1F)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12003708 QOFHNRIVTJJGOT-OAQYLSRUSA-N 475.607 4.879 0 50 JJAA CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4C[C@H](C)O[C@H](C)C4)cc3c2)CC1 12218272 QMSLIVXZXOJNHC-OYRHEFFESA-N 492.616 4.565 0 50 JJAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCC2CCCCC2)c1=O 14966448 KPYDDBYDANEBTP-QHCPKHFHSA-N 493.648 4.620 0 50 JJAA CSc1ccc2cc(CN[C@H]3CCCc4ccccc43)c(N3CCN(C(C)=O)CC3)nc2c1 14969919 OOQRGSNXMCBONB-VWLOTQADSA-N 460.647 4.792 0 50 JJAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1CC(c1ccccc1)c1ccccc1 32541202 CNEKYAGKWCGQES-AHWVRZQESA-N 481.562 4.816 0 50 JJAA CCOc1ccc(CC(=O)N2CCCN(c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)cc1OCC 169753116 IOFDVCZYIAHJFU-UHFFFAOYSA-N 476.621 4.772 0 50 JJAA Cc1cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)ccc1Cl 169758858 OLBCFLRQZHYCQA-QHCPKHFHSA-N 496.970 4.746 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc2c1OCO2 253406303 IVAOEQBPZQVQGJ-QGZVFWFLSA-N 460.413 4.777 0 50 JJAA biogenic COc1ccc2c(c1)c(-c1nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]1)cn2C 1857526649 QOUVZEPDVZVZRC-UHFFFAOYSA-N 473.485 4.592 0 50 JJAA NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)[nH]n2)c1 2325852658 NXRLUUUIVCLFIP-UHFFFAOYSA-N 494.473 4.917 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc(Cl)cc(OC)c1OC 684456 YYSWAXHRMGSENR-OAQYLSRUSA-N 472.954 4.765 0 50 JJAA O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 831838 HPMDQAVCKDVNIZ-UHFFFAOYSA-N 471.738 4.702 0 50 JJAA Cc1cc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc(C)c1Br 1062481 XHQOJSRFFFNCOU-UHFFFAOYSA-N 458.356 4.932 0 50 JJAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 1130742 GFHWZINAEVLZGQ-UHFFFAOYSA-N 475.412 4.987 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)OCC)cc1 1214015 YYXPFHCAHKHVCY-UHFFFAOYSA-N 460.486 4.545 0 50 JJAA O[C@@H](CNc1ccc(Cl)cc1)COc1ccc(OC[C@@H](O)CNc2ccc(Cl)cc2)cc1 1227973 RYWBYGIRPWLDKS-VXKWHMMOSA-N 477.388 4.697 0 50 JJAA CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1 2812589 ZEFZAINIMWKIDF-UHFFFAOYSA-N 484.437 4.777 0 50 JJAA aggregator COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Br 2979119 VORNTNMTDLODGF-UHFFFAOYSA-N 490.404 4.898 0 50 JJAA Cc1cccc(CSCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 2991741 IOSPTCMPAMBXOW-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 3871989 DTGZHCFJNDAHEN-OZEXIGSWSA-N 466.622 4.640 0 50 JJAA biogenic,in-vitro CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)[C@H]1OCc1ccncc1 12038494 AQYDJYOAWARANF-IZLXSDGUSA-N 494.595 4.513 0 50 JJAA COc1ccc(OC)c(CN2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c1 13320508 CLRZPOLHPNZDRS-UHFFFAOYSA-N 457.880 4.726 0 50 JJAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1 13912394 WSNODXPBBALQOF-VEJSHDCNSA-N 452.538 4.683 0 50 JJAA fda O=C1N(Cc2ccccn2)C(=O)C2(CCN(CCCc3ccccc3)CC2)N1CCc1ccccc1 14540838 ACGKISKLNYWKOQ-UHFFFAOYSA-N 482.628 4.556 0 50 JJAA COc1ccc(-n2c(CNC(=O)c3ccc4c(c3)c3ccccc3n4C)nnc2SC)cc1 14985484 ZQFSZMRQFOKNNI-UHFFFAOYSA-N 457.559 4.573 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 14987996 RFNVOYMDASAHPC-UKILVPOCSA-N 492.616 4.813 0 50 JJAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(S(=O)(=O)Cc1ccccc1)C2 14990059 SXZDPJRWGYGEJV-QHCPKHFHSA-N 493.625 4.802 0 50 JJAA COC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc(C)c1-c1ccccc1 20294045 BPLVGTINUTWPMP-UHFFFAOYSA-N 467.616 4.735 0 50 JJAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccco2)C1 20387010 UPMQMMHIZQGBDO-IBGZPJMESA-N 462.546 4.602 0 50 JJAA COc1cc(OC)cc([C@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)c1 225495945 GMASJPQRFFYBAN-HSZRJFAPSA-N 456.951 4.897 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239235315 VTJBPRIMXWPUOD-QGYALNPHSA-N 481.379 4.596 0 50 JJAA O=C(NCc1nc(-c2ccccc2)n[nH]1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 726773719 ROTOKESJIVWXTN-HVCNVCAESA-N 479.584 4.715 0 50 JJAA CCc1ccccc1Oc1ccc(Cl)cc1CN(C)C(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1 1875334149 AXRUGHBQRXPXRQ-SFHVURJKSA-N 490.991 4.992 0 50 JJAA CC(C)CN(Cc1cc(Cl)ccc1Br)C(=O)[C@]1(C)Oc2ccccc2NC1=O 1875346515 GLAGSTSMTMOKIL-OAQYLSRUSA-N 465.775 4.877 0 50 JJAA CN(Cc1ccc(-c2ccccc2)cc1)C(=O)C(=O)NC[C@@H]1CN(Cc2ccccc2)CC12CCC2 1875351746 HDJXEHABLSMCTH-MUUNZHRXSA-N 481.640 4.731 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H]1CCCN(Cc2ccccc2)C1 2325850274 SGGLPYCPXAAPKU-QFIPXVFZSA-N 463.969 4.773 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](C)N(C(=O)c2c(-c3ccccc3)noc2C)C[C@@H]1C 656203 IZBATQMCNGSAFV-ROUUACIJSA-N 484.556 4.989 0 50 JJAA O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 1050080 HNFKQDZLTJQSAF-UHFFFAOYSA-N 494.882 4.710 0 50 JJAA CC1CCN(S(=O)(=O)c2cccc(-c3nnc(-c4ccc(Br)cc4)o3)c2)CC1 1116051 IPCDJOYHWXIMOL-UHFFFAOYSA-N 462.369 4.587 0 50 JJAA COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC 1124813 OGJNBTMFHQHQEZ-CQSZACIVSA-N 467.576 4.527 0 50 JJAA COc1ccc(CCNC(=O)[C@@H](C)Sc2nc3ccccc3n2Cc2ccccc2)cc1OC 1125274 LENUBUSJWWHARG-LJQANCHMSA-N 475.614 4.941 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 1138836 DBIWRWJJZSAXPL-UHFFFAOYSA-N 476.957 4.626 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1209391 XYOFTASMEJAQCX-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1770217 KSSIEZZLSOSZSW-AWEZNQCLSA-N 480.435 4.834 0 50 JJAA CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1 2276835 SXSSBBMWXSWUJX-UHFFFAOYSA-N 470.554 4.618 0 50 JJAA Clc1cc(Br)ccc1OCn1ccc(-c2nc3c4ccccc4ncn3n2)n1 2807955 LGNJZNVSXYPGTB-UHFFFAOYSA-N 455.703 4.593 0 50 JJAA Clc1ccccc1[C@@H]1OCCOCCOCCOCCOCCO[C@H]1c1ccccc1Cl 4577013 RASZNGAHRHJHKE-ZEQRLZLVSA-N 485.404 4.889 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1cccc(-c2cccc(F)c2)c1 11784059 XVHKJUZSCIPYOG-SANMLTNESA-N 459.565 4.831 0 50 JJAA O=C(c1ccc(N2CCC(NCCCn3ncc4ccccc43)CC2)cc1)N1CCc2ccccc2C1 12047783 DRHZBPNKKSPHRW-UHFFFAOYSA-N 493.655 4.884 0 50 JJAA Cc1cc(=O)c(C(=O)NC(C)(C)CO)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 12332884 DPYYFNNBQKMXTM-NRFANRHFSA-N 486.996 4.829 0 50 JJAA COc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1 12462143 PJMZJUUEWIHESC-UHFFFAOYSA-N 459.531 4.682 0 50 JJAA biogenic,in-vitro CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 14951623 LAMAGRJRBXDLDL-SANMLTNESA-N 485.657 4.924 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2cnc3ccccc3c2)c(CCc2ccccc2)n1C[C@H]1CCCO1 14986403 HCSPLYPPZQFHQB-RUZDIDTESA-N 481.596 4.599 0 50 JJAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 20478362 YTPZZZULCXTICZ-CVEARBPZSA-N 471.362 4.624 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239164870 NBJVWQPJVPYLKG-KPARWEMLSA-N 454.309 4.770 0 50 JJAA O=C(Nc1ccc(N2CCC(N3CCN(c4ncnc5ccccc45)CC3)CC2)cc1)C1CCCC1 299758644 KIAMNJJVZOOQBS-UHFFFAOYSA-N 484.648 4.550 0 50 JJAA Cc1cccc2c1O[C@@H](c1nc(-c3ccc(N4CCN(c5ccc(F)cc5)CC4)nc3)no1)C2 904641286 WQINOHOSQPRPEK-JOCHJYFZSA-N 457.509 4.582 0 50 JJAA COc1ccccc1-c1cc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)noc2n1 1875252508 UDAOMKZYQCCEDV-QHCPKHFHSA-N 498.583 4.925 0 50 JJAA C[C@@H](Oc1ccccc1)C(=O)NC1CCC(n2cc(COc3ccc(Cl)cc3)nn2)CC1 1875334010 UUCPAQOBQJNQET-FQVISZRSSA-N 454.958 4.578 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 2056625 BGNVYAKVFDVYOX-ZGIZTRGESA-N 499.419 4.770 0 50 JJAA COC(=O)c1ccc(COC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(Br)c1 2849796 RPHRYFFKWXSTII-UHFFFAOYSA-N 468.303 4.845 0 50 JJAA COc1cccc(CNC(=O)COc2ccc(-c3nc4ccccc4s3)cc2CN(C)C)c1OC 11909940 MWTKJSLWDGGKDO-UHFFFAOYSA-N 491.613 4.737 0 50 JJAA COc1ccc(CN(Cc2cccnc2)C(=O)Cc2csc(-c3ccccc3)n2)cc1OC 11979117 ZEVFTYALJJLBMV-UHFFFAOYSA-N 459.571 4.994 0 50 JJAA CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC(n3c(CC4CCCC4)nc4cccnc43)CC1)C(=O)C2 12080065 VGOQNJLGZRHNBX-NFQMXDRXSA-N 498.693 4.526 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)N(CN2CCc4ccccc4C2)c2ccccc23)cc1 12411818 SPFZXYOEKKUHOV-ACSYHNTCSA-N 499.636 4.769 0 50 JJAA Cc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)n(-c2ccccc2)n1 12845642 FZRNKKWZOYRQCD-AEFFLSMTSA-N 456.428 4.883 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 14987822 UPJWVSLMDASQML-JIPXPUAJSA-N 484.637 4.837 0 50 JJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(OC)cc2)cc1 16447764 VUKYUOFWUXWIGX-VWLOTQADSA-N 487.556 4.769 0 50 JJAA COc1ccc(OCc2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C)cc1 20427860 XUXNBIUFNPGTCS-UHFFFAOYSA-N 468.560 4.547 0 50 JJAA Cc1ccc(-c2cc(N3CCCN(C(=O)[C@@H](C)Oc4ccc(Cl)cc4)CC3)[nH]n2)cc1C 169753143 ICFRJGNQSJZBAT-LJQANCHMSA-N 452.986 4.853 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3Cl)C2)c1 170615391 BETDBBYIRUAJIQ-HSZRJFAPSA-N 456.951 4.897 0 50 JJAA Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)N1CCN(Cc2ccncc2)CC1 1875323673 OZHYMBNDICQYOG-UHFFFAOYSA-N 463.969 4.645 0 50 JJAA CCOC(=O)N1CCC(c2nc(CCSC)nn2-c2ccc(C)c(Br)c2)CC1 1875349396 VVELJVZSHOXWIE-UHFFFAOYSA-N 467.433 4.580 0 50 JJAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(OC)cc2OC)cc1 843553 NVOFCQQDDIVHLH-IZZNHLLZSA-N 468.513 4.517 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccccc2F)c1C 861532 SZLAAOREKDPYSE-UHFFFAOYSA-N 456.495 4.642 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1144027 BANHEKSVHFRUNB-UHFFFAOYSA-N 470.494 4.615 0 50 JJAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 1232295 ZLJGEPUKEMFEPN-SFHVURJKSA-N 467.809 4.956 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(OC)cc2)cc1 1439665 PLFAHDADXKSXIE-UHFFFAOYSA-N 490.585 4.984 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2C)cc1C 2887216 QTCFCVSUXNHZCL-UHFFFAOYSA-N 479.602 4.803 0 50 JJAA COc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccc(Br)cc2)cc1 9327361 PNUBTNCTDQXRRQ-UDWIEESQSA-N 495.329 4.596 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)Cc2cc3ccccc3s2)c(C)n1C[C@H]1COc2ccccc2O1 12452097 XXPPTKIJVFWXHS-FQEVSTJZSA-N 474.582 4.792 0 50 JJAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)F)C[C@H](C(F)F)N3)c1C 13124470 KXMXEMVJFVKVOK-WBVHZDCISA-N 464.467 4.561 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(F)c2F)C4)cs1 15068507 BKOOYECFSSWCEX-DOMZBBRYSA-N 472.586 4.758 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccoc4C)n3CC2)c1 20600095 GSFBGQZHAFTZCD-FQEVSTJZSA-N 469.589 4.704 0 50 JJAA CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C 39145647 WIZHTLZRNBDNDS-LJQANCHMSA-N 468.413 4.761 0 50 JJAA CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H](OC(=O)CC)[C@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498234 YLSBYTIIDBNZDJ-OBIJWCRRSA-N 459.627 4.707 0 50 JJAA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 257372819 KHHCHMMZQMHIEE-XUVVGAPUSA-N 494.632 4.625 0 50 JJAA Cc1cc2oc(=O)c3c(c2c2c1[C@@H](c1ccc(-c4ccc(C(=O)O)cc4)o1)CC(=O)O2)CCC3 263585118 FHTDSUOIESOUSH-GOSISDBHSA-N 456.450 4.989 0 50 JJAA biogenic Cc1nc(CC(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)cs1 299779885 HKPMTYQPOQAWPE-QHCPKHFHSA-N 456.633 4.885 0 50 JJAA O=C(N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(c1ccccc1)c1ccccc1 644436 ZHXZRLOVSQEFHE-UHFFFAOYSA-N 455.967 4.605 0 50 JJAA COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(Cl)ccc2Cl)C3=O)cc1 990583 NZMFLTWULGBGKK-UHFFFAOYSA-N 484.291 4.842 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1Cl 1169124 VPUQTBIAXSBGIB-UHFFFAOYSA-N 472.357 4.863 0 50 JJAA O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccccc1Cl 1180567 XEZYVALUUPMEOJ-NVNXTCNLSA-N 471.703 4.887 0 50 JJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cc1csc(C)n1)C2 11868754 ZJIBAGRKSUORDA-UHFFFAOYSA-N 451.573 4.701 0 50 JJAA CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)Cn1cc(NC(=O)CCC(=O)c2ccccc2)cn1 14992561 TZMDFKNPGQHRAA-UHFFFAOYSA-N 496.567 4.936 0 50 JJAA COc1cc2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)c3ccco3)C4)cc(C)c2cc1OC 15000067 HIYFICKJODAAHO-UHFFFAOYSA-N 474.513 4.864 0 50 JJAA COc1ccc(Br)cc1CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 19889251 XMQKZEUJKAKXHS-UHFFFAOYSA-N 479.418 4.934 0 50 JJAA Cn1cc(C(=O)Nc2ccccc2C(F)(F)F)c(C(=O)Nc2ccccc2C(F)(F)F)n1 20616737 RRQNHELXDLJOAE-UHFFFAOYSA-N 456.346 4.962 0 50 JJAA O=C1NCc2ccc(NC(=O)c3cc(-c4ccccc4)nc4c3cnn4Cc3ccccc3)cc21 109462995 KFPGGTDDTQCQSY-UHFFFAOYSA-N 459.509 4.642 0 50 JJAA CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 137678891 YQRGJUQFSZDSIT-OYUWMTPXSA-N 477.520 4.849 0 50 JJAA COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549674 JHEWYCSDCSUYTC-BILGYAHESA-N 495.362 4.512 0 50 JJAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@H]12 247994472 CGWGCMAVZSROKA-LMSSTIIKSA-N 450.586 4.651 0 50 JJAA CC(C)C[C@@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C 252553121 VFXCVOYABUELMN-OAQYLSRUSA-N 489.041 4.674 0 50 JJAA C[C@H](Nc1ncc(C(=O)N2CCC(C(=O)NCCc3cccs3)CC2)cc1Cl)c1cccnc1 1875252723 IDBGKOKPASGVHU-KRWDZBQOSA-N 498.052 4.576 0 50 JJAA CC(C)(C)OC(=O)N1CCc2ncc(NC(=O)N[C@@H](CCO)c3cc(Cl)cc(Cl)c3)cc2C1 1875327365 WOFPLBJHXMBCHF-FQEVSTJZSA-N 495.407 4.927 0 50 JJAA COC(=O)c1cc(OC)cc(C(=O)N2CCCC[C@@H]2CCc2ccc(OC)c(OC)c2)c1Cl 1875342906 MLJKUEFUWDGWQW-QGZVFWFLSA-N 475.969 4.780 0 50 JJAA Cc1ccc(Nc2nc(COC(=O)c3ccc4noc(-c5ccc(F)cc5)c4c3)nc(=N)[nH]2)cc1 1875351769 HXUBWUAZPOMSFS-UHFFFAOYSA-N 470.464 4.640 0 50 JJAA N[C@H]1CCc2cc(C(=O)N3CCc4ccccc4[C@H]3CCCc3ccccc3)ccc2NC1=O 1875360588 JAZCSTXBMWSGEL-AHKZPQOWSA-N 453.586 4.661 0 50 JJAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc2c1CCC2 822200 AUUGNKQYVFAJPW-LJQANCHMSA-N 491.824 4.960 0 50 JJAA COc1ccc(/C=C/C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)cc1OC 997011 UVKQCZAMQYEFLX-PKNBQFBNSA-N 475.563 4.856 0 50 JJAA COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 1158149 QRWZYIDNYQSCIM-UHFFFAOYSA-N 470.938 4.845 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2 1168810 UFLOUZQYTVXGRO-XMMPIXPASA-N 486.557 4.618 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1209366 JHHAWUKPLCGCME-UHFFFAOYSA-N 486.615 4.650 0 50 JJAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(N)=O 2740326 XOTYLIAQXUSYCI-UHFFFAOYSA-N 461.927 4.590 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1c(F)cccc1Cl 2814553 QCLJNQLJFVBRJT-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA Cc1ccc(C2=NN=C(NC(=O)CSc3nc4ccccc4n3C(=O)c3ccccc3)SC2)cc1 10059413 CBHPZUDBVYINOM-UHFFFAOYSA-N 499.621 4.749 0 50 JJAA COC(=O)c1cc(CNC(=O)c2cccc(-c3ccccc3F)c2)cc(NC(=O)c2ccncc2)c1 11911393 ZQOKBHHCHNGCIE-UHFFFAOYSA-N 483.499 4.857 0 50 JJAA C[C@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12246622 HSZSMVIYBLSWTD-JOCHJYFZSA-N 468.601 4.911 0 50 JJAA CCc1nc2ccccc2n1CCC(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 12317516 VJNPIULQVFESPR-UHFFFAOYSA-N 473.539 4.851 0 50 JJAA Cc1c(C(=O)N2CCCC[C@H]2CCO)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12512900 YXMNYRUZBUTXDO-SFHVURJKSA-N 463.607 4.513 0 50 JJAA CNS(=O)(=O)c1cc(NCc2ccc(C)cc2C)cc(C(=O)Nc2cccc(SC)c2)c1 14536744 QIVVHJZPLSTSEC-UHFFFAOYSA-N 469.632 4.798 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC[C@H]3CC=CCC3)cc12 14539527 FYESFMVTGUUYKI-NRFANRHFSA-N 490.604 4.809 0 50 JJAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cccc(Oc4ccccc4)c2)CC3)cc1 14733125 OTKCKJZXZWXWSI-UHFFFAOYSA-N 499.611 4.959 0 50 JJAA CSCCCN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 14980040 CCBHGJIFOLWXLV-MRXNPFEDSA-N 467.582 4.725 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(/C=C/C(=O)O)c2)cc1 20060085 GEHGBJVCVGLZQW-SDNWHVSQSA-N 460.515 4.580 0 50 JJAA biogenic,in-vitro Oc1c([C@@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccco3)nn12 22852153 UAEYULALOIHJLS-OAQYLSRUSA-N 493.539 4.946 0 50 JJAA Clc1ccc(Cn2ncc3c(N4CCN(Cc5ccccc5Cl)CC4)ncnc32)cc1 54074887 PZWGHTHLWUURDM-UHFFFAOYSA-N 453.377 4.504 0 50 JJAA COC(=O)c1sc2nc(CN3CCN(c4ccccc4)CC3)ccc2c1NC(=O)C1CCCCC1 64152303 HHDNNQDCKRIAPW-UHFFFAOYSA-N 492.645 4.924 0 50 JJAA O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331153 VGACSWBJQLLJFB-UHFFFAOYSA-N 461.326 4.818 0 50 JJAA in-vitro COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccc(OC)cc23)c2cc3c(cc2O)OCO3)cc1 824654649 PQGVQYQHWITHFF-OAQYLSRUSA-N 488.540 4.500 0 50 JJAA biogenic CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857783241 BZICLXJIEFAWGG-GAJHUEQPSA-N 480.561 4.625 0 50 JJAA C[C@H](c1ccccc1)n1c(-c2ccccc2)nn(CN2CCC(C(=O)Nc3cnccn3)CC2)c1=S 1875255509 MAKUKXJTAKIQRH-HXUWFJFHSA-N 499.644 4.789 0 50 JJAA Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)s1 1875306044 QSWUQVYSBSXGBX-UHFFFAOYSA-N 486.725 4.684 0 50 JJAA COC(=O)C[C@H](NC(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1)c1cccc(Br)c1 2325870649 JFDPLLPFHYPZKR-INIZCTEOSA-N 469.257 4.983 0 50 JJAA C[C@@H](CO)[C@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)[nH]n1)c1ccc(Br)cc1 2325875968 HICOYGAAGUDDLY-BUXKBTBVSA-N 482.300 4.958 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2ccccc2F)o1 665120 SVLLOXKWGJTPFT-UHFFFAOYSA-N 459.930 4.703 0 50 JJAA COC(=O)c1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 721280 YUCJLWRFTZJYIK-UHFFFAOYSA-N 495.445 4.861 0 50 JJAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1CCN(c2ccc(F)cc2)CC1 883876 JSQRZBPTNHDVOM-UHFFFAOYSA-N 476.499 4.742 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c3n2)cc1 1003120 BSISYCIMXSZNDV-UHFFFAOYSA-N 491.542 4.922 0 50 JJAA COc1cccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1 1197938 GDSXUNPNPRZYFF-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)cc1 2185710 PWGVOMCRNOYXSC-NSIFAMOJSA-N 451.522 4.615 0 50 JJAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1nnc(-c2ccccc2)s1 2875958 PCAWJOGKLOWHTL-UHFFFAOYSA-N 486.582 4.889 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccc(F)c3)C2)n1 11788511 HYZCPTPSOZIRCT-GOSISDBHSA-N 483.540 4.707 0 50 JJAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12037450 SEOIVKRYZHCGEJ-LJAQVGFWSA-N 466.585 4.656 0 50 JJAA Cc1c(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)[nH]c2ccc(Cl)cc12 12042909 RQIIOUOGGZAMGT-UTKZUKDTSA-N 479.964 4.512 0 50 JJAA COc1ccc(C2(C(=O)N3CCC(n4c([C@H]5CCCO5)nc5cccnc54)CC3)CCCC2)cc1 12152363 MINVEOUAKSWSAM-XMMPIXPASA-N 474.605 4.967 0 50 JJAA COc1ccc(OC)c(CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(C)cc34)CC2)c1 13321633 YMAXLBSBTPJEGS-UHFFFAOYSA-N 482.584 4.580 0 50 JJAA CC(=O)n1c2ccc(I)cc2c2cc(I)ccc21 15119180 HAZMJWKYEJRBCO-UHFFFAOYSA-N 461.040 4.664 0 50 JJAA in-vitro CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 16447896 PIDCUBJJOJHWCQ-FQEVSTJZSA-N 460.983 4.674 0 50 JJAA CC(C)c1ccccc1OCC(=O)N[C@H]1CCCC[C@H]1NC(=O)COc1ccccc1C(C)C 18179426 IYLXVDIPSBHOEI-PSWAGMNNSA-N 466.622 4.935 0 50 JJAA C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl 220050656 XHCSBQBBGNQINS-DOTOQJQBSA-N 450.406 4.746 0 50 JJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc2c1OCO2 409414191 QWNVPPSSIOKGQY-QFIPXVFZSA-N 459.502 4.809 0 50 JJAA O=C(c1cccc(-c2cn[nH]c2)c1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857699567 TZHCXHINDQZTIG-AREMUKBSSA-N 486.616 4.705 0 50 JJAA CCCCOc1c(OC)cc(-c2nc(-c3cnc(OC)cn3)nn2C[C@H](C)C2CC2)cc1OC 1875348200 JCZABOBGKKANDH-INIZCTEOSA-N 467.570 4.653 0 50 JJAA O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1 1875350485 PGTBIVIAYSWMRD-UHFFFAOYSA-N 450.343 4.620 0 50 JJAA COc1ccc(OC)c([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)c1 632238 JKZARSRSBSAWOD-DQEYMECFSA-N 456.477 4.647 0 50 JJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)c1ccc(C)cc1 728784 QOMHDOHTGKUJER-UHFFFAOYSA-N 497.638 4.999 0 50 JJAA COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1Cl 840634 PZKJUZCWPFYQHD-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOC(=O)c1oc2cc(O[C@@H](C)C(=O)OCC)ccc2c(=O)c1-c1ccc(Br)cc1 1130629 QEWXAHGUTYHLKW-ZDUSSCGKSA-N 489.318 4.730 0 50 JJAA biogenic CCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1 2819921 GSRWDPZHEOGKDH-SFHVURJKSA-N 450.240 4.583 0 50 JJAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)cc1 2890049 KPUPRMLADWWQHV-UHFFFAOYSA-N 488.569 4.774 0 50 JJAA CN(C)c1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1 8857505 OUXUHWXAZADMNU-UHFFFAOYSA-N 493.921 4.560 0 50 JJAA CCC[C@]1(C2CCN(Cc3ccccc3-c3ccco3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11812911 KHKSEKZZYCPILO-FUFSCUOVSA-N 492.664 4.734 0 50 JJAA O=C1N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccccc3F)CC2)C(=O)N1C1CCCC1 11910071 DNCXXSQHBMPMOV-HHHXNRCGSA-N 467.560 4.653 0 50 JJAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(F)c(OC)c4)CC3)C2=O)c1 14532673 HIUGVSYCJXLSEK-UHFFFAOYSA-N 497.611 4.688 0 50 JJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(Cc2ccccc2)CC1 15659887 AWNADYRGJMDIJD-UHFFFAOYSA-N 483.469 4.512 0 50 JJAA CCCc1c(C=O)[nH]c(-c2ccc(-c3[nH]c(C=O)c(CCC)c3C(=O)OCC)[nH]2)c1C(=O)OCC 25783102 YXMLUVKHTNZNBY-UHFFFAOYSA-N 481.549 4.888 0 50 JJAA CN(Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)Cc1nccs1 55308827 FFVDUXGDCYHEJG-CMDGGOBGSA-N 465.594 4.997 0 50 JJAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 101319569 JTXHUXXTSHKQPL-AMIJONBRSA-N 481.504 4.661 0 50 JJAA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137643914 LAPBPRQUNKXYNB-BHDDXSALSA-N 497.334 4.831 0 50 JJAA O=C(c1ccc2[nH]ccc2c1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753061 TYPISAZXLNRGKD-UHFFFAOYSA-N 464.367 4.673 0 50 JJAA Cc1ccc(Cn2c(C)nnc2N(Cc2ccc(-n3cncn3)cc2)C2CC2)c(OCC(F)(F)F)c1 1875333449 VURGWUNLDZRQOF-UHFFFAOYSA-N 497.525 4.634 0 50 JJAA Cc1ccc2c(C3=CCN(C(=O)C(=O)Nc4ccc(N5CCCC5=O)c(Cl)c4)CC3)c[nH]c2c1 2325710606 CERAHPRDTACYJL-UHFFFAOYSA-N 476.964 4.511 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)ccc1Cl 1120317 XUSNKLNNVLGDIY-UHFFFAOYSA-N 486.977 4.654 0 50 JJAA COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 2066429 TWJXAVLQTHPVRY-MRXNPFEDSA-N 456.633 4.922 0 50 JJAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 2085111 FWJWSACDHMRGDH-UHFFFAOYSA-N 477.413 4.543 0 50 JJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3n2)cc1C 2749550 RLMYPHQNILICQB-UHFFFAOYSA-N 470.499 4.654 0 50 JJAA O=C(Nc1ccccc1I)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2780939 LEHUQLZNJUUKIL-UHFFFAOYSA-N 498.202 4.865 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 2836336 FNAVXYASMPAWHH-UHFFFAOYSA-N 499.858 4.696 0 50 JJAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4ccccc4c3)c3ccccc32)cc1OC 2858678 LHFQLPKZOZWVHS-GDLZYMKVSA-N 467.521 4.864 0 50 JJAA O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 4197267 BRXBLSBUFVLEOM-UHFFFAOYSA-N 462.619 4.687 0 50 JJAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)N1CCCCC1 13424604 IEJKRCHERHKONA-QQRGWBNPSA-N 490.603 4.502 0 50 JJAA O=S(=O)(c1ccc(-c2ccon2)s1)N(Cc1ccc(O[C@H]2CCOC2)cc1)C1CCCC1 14881795 MXMZEUVVWHYMQT-FQEVSTJZSA-N 474.604 4.704 0 50 JJAA COC(=O)c1cc(CNC(=O)c2cccc3c(C)c(C)[nH]c23)cc(NC(=O)Cc2ccsc2)c1 14995970 QYBUSCJUYNHVNO-UHFFFAOYSA-N 475.570 4.744 0 50 JJAA COc1ccc(-c2n[nH]c(=S)n2CCCN2CCOCC2)cc1COc1ccccc1Cl 20028625 RNFAPDCOJAHNNT-UHFFFAOYSA-N 475.014 4.571 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1cccc(-n2cccn2)c1)CC3 20601171 PGUMAOCSRKEJNH-JOCHJYFZSA-N 493.636 4.631 0 50 JJAA Cc1c(C(=O)Nc2cccc(CN3CCOCC3)c2)c(-c2ccccc2)nn1-c1ccccc1 20602116 MXHKUWCNHJBKFQ-UHFFFAOYSA-N 452.558 4.932 0 50 JJAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 225500611 KOHXJBOQSRDPIH-XMMPIXPASA-N 482.411 4.809 0 50 JJAA COC1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(F)(F)F)CC1 728019359 HVEGCZSDCUGTCB-UHFFFAOYSA-N 454.923 4.836 0 50 JJAA C[C@@H](OC(=O)CNC(=O)Cc1cccc2ccccc12)c1nc(-c2cccc(C(F)(F)F)c2)no1 922793159 HLMGQWKKNAFRHA-OAHLLOKOSA-N 483.446 4.872 0 50 JJAA COc1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)C(C)C 1110982 QTUCQAXUFWUCGY-UHFFFAOYSA-N 461.587 4.935 0 50 JJAA COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)cc1 1188595 IHSOPWPEJGFBEW-UHFFFAOYSA-N 469.280 4.833 0 50 JJAA CCc1cc(I)ccc1NC(=S)NC(=O)c1cc2ccccc2o1 1262999 HRPNVPHEBBIXDY-UHFFFAOYSA-N 450.301 4.727 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)Nc1ccc(F)cc1 1295949 ROCSGYCCNJPLFI-UHFFFAOYSA-N 484.354 4.962 0 50 JJAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)CCCC4)c3ccccc32)cc1OC 2855860 ZRTVRNDYDOTITP-LJAQVGFWSA-N 471.553 4.590 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2cc(OC)ccc2OC)c1C 2881615 WZYRJERHNGYIRF-UHFFFAOYSA-N 486.521 4.894 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccccc1F 2888509 OWVPVFFWETZDLS-UHFFFAOYSA-N 496.349 4.748 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 2993293 UJGPIIPFZSNEKU-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 6491906 DEWVXBAHDHSEJY-VCHYOVAHSA-N 494.338 4.767 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccs3)C2)n1 11978794 XWQWXBYPQZSMNN-MRXNPFEDSA-N 471.579 4.629 0 50 JJAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(C4CCCCC4)CC3)ccc2o1 12156851 FJQPWNITGYVZOB-UHFFFAOYSA-N 453.608 4.778 0 50 JJAA CC(C)C[C@H](NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 12382162 AMRKYVJBVZIEEU-XJMDBVJMSA-N 488.559 4.871 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)CSC)cnc2n1CC(C)C 14533998 SYNMTOVVYXKKCT-QGZVFWFLSA-N 468.623 4.824 0 50 JJAA O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)cc1 100642537 IFFRIVDWZIHOEU-IAGOWNOFSA-N 452.557 4.966 0 50 JJAA CN(C)c1nnc(-c2ccc(NC(=O)NCc3nc(-c4cc5ccccc5o4)cs3)cc2)o1 1875319546 HPIBWFKZFYTSGQ-UHFFFAOYSA-N 460.519 4.994 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 891421 MCCAZGFRVGFQIL-UHFFFAOYSA-N 462.930 4.712 0 50 JJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O 951877 CGLFZMLHZSKXQR-UHFFFAOYSA-N 481.599 4.927 0 50 JJAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(c2ccc(Cl)cc2)CC1 1071494 JACLAWVUOAQFQD-UHFFFAOYSA-N 467.907 4.950 0 50 JJAA COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1 1234956 RDORLVCDZRNZHW-UHFFFAOYSA-N 451.276 4.511 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1Cl 2981898 YGRMVKLJSRNFPX-UHFFFAOYSA-N 453.907 4.989 0 50 JJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 12468149 LAQVGKMDNVFQRV-TZMCWYRMSA-N 472.924 4.572 0 50 JJAA COc1cc(CN2CCC(C(=O)N(CCO)Cc3ccccc3)CC2)ccc1OCc1ccccc1 13940488 YJKAYKYJNXCHNF-UHFFFAOYSA-N 488.628 4.507 0 50 JJAA Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3cnn(Cc4c(Cl)cccc4Cl)c3)c12 13960947 SNQSDWIAFXJDMB-UHFFFAOYSA-N 455.349 4.958 0 50 JJAA COc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 16217218 ABLWKYSLTNMNNY-UHFFFAOYSA-N 465.981 4.688 0 50 JJAA COc1ccc(OC)c(CN2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)c1 19853394 KUFVTXOEPMMEKS-UHFFFAOYSA-N 462.590 4.609 0 50 JJAA COC(=O)C[C@@H](c1cc2ccccc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623650 DBNQQLPDOQJAHW-NRFANRHFSA-N 497.551 4.535 0 50 JJAA biogenic O=C(Nc1nc2c(s1)C[C@@H](C(=O)O)CCC2(F)F)c1c[nH]nc1-c1ccc(Cl)s1 2325862004 FTWZQOCBLWAGJF-ZETCQYMHSA-N 458.899 4.629 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c3n2)cc1 649082 SPDQGTPPMKACFP-UHFFFAOYSA-N 497.933 4.958 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)c1ccc2ccccc2c1 1120254 ZHMQWKAXHQPZMF-UHFFFAOYSA-N 453.425 4.819 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1OC 2754663 MCZXCIUOJBWHJQ-KSSFIOAISA-N 466.485 4.552 0 50 JJAA O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 2843010 HQASXIOZUFXNIE-UHFFFAOYSA-N 490.614 4.790 0 50 JJAA CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(F)c1 2868707 RIUKXIGPIPDATL-UHFFFAOYSA-N 482.368 4.656 0 50 JJAA COc1cc(C2=N/C(=C/c3ccccc3OC(=O)c3cccc(C)c3)C(=O)O2)cc(OC)c1OC 2978570 LHGDZYPCFUGONI-DEDYPNTBSA-N 473.481 4.585 0 50 JJAA Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)Cc1cccs1 11790111 XCEZCGFHZDCDCN-UHFFFAOYSA-N 481.599 4.512 0 50 JJAA Cc1c(C(=O)N2CCCCC2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12024659 WURVMKDNSCOWQS-UHFFFAOYSA-N 450.608 4.786 0 50 JJAA Cc1csc([C@H](C)N(C)C(=O)c2cc(NC(=O)C3CCC3)c3c(c2)nc(-c2ccncc2)n3C)n1 12133001 ZKEBKTJLPNOZEV-INIZCTEOSA-N 488.617 4.972 0 50 JJAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1 12381859 GORPRYUWIZPGCI-MRXNPFEDSA-N 464.393 4.704 0 50 JJAA Cc1ccsc1CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14750669 PTZXXHPOTLVEMG-UHFFFAOYSA-N 488.657 4.883 0 50 JJAA O=S(=O)(c1ccc(-c2ccon2)s1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)C1CCCC1 14881794 MXMZEUVVWHYMQT-HXUWFJFHSA-N 474.604 4.704 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(C(F)(F)F)cc1F 15006816 DEZGWRVABUKHQT-MRXNPFEDSA-N 472.866 4.898 0 50 JJAA COCc1c(C(=O)N2CCCC[C@H]2c2cccnc2)cnn1-c1ncc(C)c(-c2cccs2)n1 20451153 ZAQLXXSBXHVHLG-FQEVSTJZSA-N 474.590 4.608 0 50 JJAA O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1nnc(C2CCCCC2)s1 20479913 AGOGSNIJMUINCU-HNNXBMFYSA-N 490.680 4.816 0 50 JJAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1ccccc1C(F)(F)F 39515565 WCGZBIVHZULMED-UHFFFAOYSA-N 461.484 4.617 0 50 JJAA COc1cccc(-c2nc(CN3CCN(c4nc5ccccc5s4)CC3)c(C)o2)c1OC 55245339 PSRUQBDVKHCTPK-UHFFFAOYSA-N 450.564 4.599 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239433101 XFDIIEZJUSJMNS-QQXKCHLVSA-N 481.379 4.596 0 50 JJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O 244852699 UWXINBBJLJPRIV-GVDBMIGSSA-N 489.797 4.918 0 50 JJAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc(OC)c1O 888089083 HDFSSKFPIXHULZ-HSZRJFAPSA-N 475.545 4.870 0 50 JJAA O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCC(c2noc3cc(F)ccc23)CC1 952987039 NSXBSUCEXAVEHF-UHFFFAOYSA-N 493.604 4.985 0 50 JJAA CCCCS(=O)(=O)N1CCCC[C@H]1C(=O)OCc1cc(Br)c2ccccc2c1 2325827062 UPLAPKRJOAZBTN-FQEVSTJZSA-N 468.413 4.630 0 50 JJAA COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC 917940 RWBYTKUBPQLZDW-UHFFFAOYSA-N 481.496 4.614 0 50 JJAA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3c(F)cc(F)cc3Br)C2)cc1Cl 1061397 NGQSDZFIFOKDRR-MRXNPFEDSA-N 475.673 4.530 0 50 JJAA COc1ccc(OC)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1 1116732 CLWDXOCUBSCBHV-UHFFFAOYSA-N 481.599 4.812 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)o2)cc1 1134642 PBJBFWCOKALDHK-UHFFFAOYSA-N 454.733 4.892 0 50 JJAA CCc1ccc(CN2CCC([C@H](Cc3cccc(OC)c3)N(C)C(=O)c3ccccn3)CC2)o1 11982039 URFHNUSZBSCURU-MHZLTWQESA-N 461.606 4.841 0 50 JJAA COCCNC(=O)[C@@H]1C[C@H](NCCC2=C(C)CCCC2(C)C)CN1Cc1ccc(Cl)cc1 23360108 YQSNESRHSBHTPT-UPVQGACJSA-N 462.078 4.552 0 50 JJAA COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3nc2N(C)Cc2ccn[nH]2)C[C@@H]2CCCO2)cc1 32534802 OBYXECYNNVPZFT-SANMLTNESA-N 499.615 4.733 0 50 JJAA CN(Cc1nc(NC[C@@H]2CCCO2)c2ccc(Cl)cc2n1)Cc1nc2c(s1)CCCC2 64061330 ASMKFUCXBDRDFJ-INIZCTEOSA-N 458.031 4.841 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12 101165493 BWPWEBDBEVUZJT-JRRRGCKWSA-N 463.455 4.637 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239046677 FWYAOBNSTQWSRV-BQLROHOASA-N 496.346 4.591 0 50 JJAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccccc3Cl)nc3ccccc23)CC1 299759281 FMNOBJIRKADWQE-UHFFFAOYSA-N 487.991 4.548 0 50 JJAA COc1ccc(C(=O)c2coc3ccc(OCC(=O)c4ccc(NC(C)=O)cc4)cc23)cc1OC 334161247 XDAFLEFBODVZQK-UHFFFAOYSA-N 473.481 4.901 0 50 JJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(Cl)c(C(N)=O)c1)OCCO3 410339119 WRCJAWSSCKGPKM-AWEZNQCLSA-N 455.942 4.631 0 50 JJAA Cc1[nH]c2ccccc2c1C1CCN(C(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)CC1 490404060 YVHUVJKHDZNNBM-QHCPKHFHSA-N 473.617 4.890 0 50 JJAA Cc1cccc(-c2nnc(COC(=O)CSCc3ccc(Br)cc3F)o2)c1 727775659 AKEYQRYQKQBKJQ-UHFFFAOYSA-N 451.317 4.923 0 50 JJAA COc1ccc([C@@H](CC(=O)NCc2ccc(OC(C)C)c(OC)c2)c2cc3c(cc2O)OCO3)cc1 824556104 DYBZJLYSAZBRIC-OAQYLSRUSA-N 493.556 4.764 0 50 JJAA biogenic CSc1ccc(Cl)c(C[C@H](N)C(=O)N[C@H]2c3cccc(Br)c3CC2(F)F)c1 2325860680 PPIALCJUURLKGT-IRXDYDNUSA-N 475.786 4.743 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1CCCC2 935653 HLUGZVCCZRHQBO-AWEZNQCLSA-N 455.532 4.624 0 50 JJAA COc1ccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)cc1 947049 ZLXJDUGOGWJYEG-UHFFFAOYSA-N 468.259 4.971 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1OC 1141549 YFSKVPMQOLOLNC-UHFFFAOYSA-N 476.554 4.691 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1144793 MAMDZEURBCEKRH-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOc1ccc(Br)cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 1169105 CZBBIVNORFNGJM-HXUWFJFHSA-N 487.379 4.866 0 50 JJAA Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc3oc(=O)cc(C)c3cc2Cl)cc1 2196825 IRQWURKXEGZODH-UHFFFAOYSA-N 477.966 4.508 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)sc(C)c1C 2869110 BWFFDYMOGPSQDB-UHFFFAOYSA-N 473.542 4.960 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(Br)cc2)cc1 2967059 ZFEOJCUSQHNPEA-SFHVURJKSA-N 487.419 4.830 0 50 JJAA CCOc1ccc(NC(=S)NCC(C)(C)CNC(=S)Nc2ccc(OCC)cc2)cc1 8846836 MWSFQHXMNYWQBG-UHFFFAOYSA-N 460.669 4.783 0 50 JJAA Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 8915310 BQDRPRMARQFALJ-AWRGLXIESA-N 470.447 4.891 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@H](NCCc1c[nH]c2ccccc12)CC3 12217201 HSAZDTGNMLDKSP-HXUWFJFHSA-N 472.589 4.816 0 50 JJAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3C(C)(C)C3(C)C)CC2)[C@H]1OCc1cccnc1 12245930 XEGZURVGFZJIJU-RSXGOPAZSA-N 489.660 4.790 0 50 JJAA C[C@@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12246621 HSZSMVIYBLSWTD-QFIPXVFZSA-N 468.601 4.911 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N(C)C3CCN(C)CC3)c2-c2cccs2)nc1-c1ccc(F)cc1 12329670 LNPIETHNJJRHCO-UHFFFAOYSA-N 490.608 4.672 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccco3)CC2)c1 14969321 KOYZIZDCANTRCZ-JOCHJYFZSA-N 454.596 4.520 0 50 JJAA COc1ccc(CN2CCC([C@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)cc1O 14977260 DIRUHTGBIKNUJW-SANMLTNESA-N 480.628 4.537 0 50 JJAA Cc1c(C(=O)N[C@H](C)Cc2ccsc2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 15005634 IQYRRRXRCUZIAI-CYBMUJFWSA-N 466.588 4.763 0 50 JJAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(Cc3cnn(C)c3C)C4)cc(C)c2c1 55282579 WTFQSVUAWBRWIW-UHFFFAOYSA-N 488.588 4.673 0 50 JJAA CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 229792710 JVZRARCVOJHXPK-BERHBOFZSA-N 465.638 4.586 0 50 JJAA NC(=O)[C@@H]1CCCN(Cc2ccc(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)cc2)C1 303164913 VUDVZZRRGNYKKA-HXUWFJFHSA-N 499.640 4.805 0 50 JJAA CC(C)c1ccc(N2CC[C@@H](C(=O)N3CCCC[C@H]3c3cn([C@H](C)c4ccncc4)nn3)C2=O)cc1 1875362852 WDHSEKKAZHQQOY-ZOSUSCCZSA-N 486.620 4.513 0 50 JJAA CCOc1cc(C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc(OCC)c1OCC 1124036 ZORKAMIIOFQHQY-UHFFFAOYSA-N 453.539 4.984 0 50 JJAA COCc1cc(C)nc2sc3c(=O)n(C[C@H](O)c4ccccc4)c(-c4ccccc4)nc3c12 1428515 MJFFUMBOFDZUDF-FQEVSTJZSA-N 457.555 4.862 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 2857044 XKCKADKAWBOHHP-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)n3N)oc12 2872324 UFXOWFGDIBFWBI-UHFFFAOYSA-N 497.886 4.817 0 50 JJAA aggregator O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1nc(-c2ccccc2)cs1 12279482 NLSIWXWGVDKCTC-GOSISDBHSA-N 469.994 4.863 0 50 JJAA C[C@@H](CNS(=O)(=O)c1ccc2ccccc2c1)Oc1cccc(CN(C)Cc2ccoc2)c1 12325633 ARJJYLBYHUENNS-FQEVSTJZSA-N 464.587 4.811 0 50 JJAA COc1cccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)c1OC 12462145 XJHBPGOJTJZVHD-UHFFFAOYSA-N 489.557 4.690 0 50 JJAA biogenic,in-vitro COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(C4Cc5ccccc5C4)CC3)C2=O)c1 14733837 NFUWQLDGZIWJBK-UHFFFAOYSA-N 475.633 4.508 0 50 JJAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCCC[C@H]2c2cccnc2)c1=O 14992742 DADOENRDCQAONE-DEOSSOPVSA-N 464.610 4.646 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CCc3ccccc3)CC2)[C@H]1OCc1ccccc1 14993978 XSHKAOANQDRYDG-IHLOFXLRSA-N 482.624 4.956 0 50 JJAA Cc1cc(C)c2c(c1)[C@H](CC(=O)NCCN1Cc3ccccc3O[C@H](c3ccccc3F)C1)C(=O)N2 19112104 WXBFMZFXKNDZEV-OZXSUGGESA-N 487.575 4.620 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H](NCc1nccs1)CC3 20324843 VVCDAAGGFJJBDN-OAHLLOKOSA-N 476.549 4.629 0 50 JJAA COc1ccc(CCN(C)Cc2ccc(C(=O)N[C@@H](C)c3cccc4ccccc34)c(=O)[nH]2)cc1OC 20992990 ITFXZADGEOIALO-FQEVSTJZSA-N 499.611 4.711 0 50 JJAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N3CCN(Cc4ccncc4)CC3)CC2)c1 23362591 LQKKQNXOBKSXJV-UHFFFAOYSA-N 497.687 4.830 0 50 JJAA COc1ccc(-n2c(/C=C3/C(=O)Nc4ccc(Br)cc43)nc3ccccc3c2=O)cc1 32609532 PBLLIQLHPUZPKD-CPNJWEJPSA-N 474.314 4.650 0 50 JJAA COc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100166935 VGXGYVQYQOQOFK-QHCPKHFHSA-N 493.947 4.723 0 50 JJAA COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2ON1c1ccccc1 226821478 MOLRWMHDRADDEH-BHDDXSALSA-N 497.320 4.648 0 50 JJAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3cccs3)[C@@H]2C1=O 247873533 FWQJWVOETVRMQB-WBADGQHESA-N 490.968 4.808 0 50 JJAA C=CC(=O)N1CCN(C(=O)c2cc(-c3cc(Cl)ccc3Cl)c(Cl)cc2OC)CC1 253387934 RPBHAPLCWWQJAK-UHFFFAOYSA-N 453.753 4.793 0 50 JJAA Cc1cc(C)n(Cc2cccc(-c3noc([C@@H]4CC(=O)N(c5ccc6c(c5)CCC6)C4)n3)c2)n1 904531448 WWXSFIQSCZHHFM-HSZRJFAPSA-N 453.546 4.607 0 50 JJAA O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 918609112 YUEZZRCLKNONON-HXUWFJFHSA-N 484.581 4.749 0 50 JJAA O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)NC[C@H]1CCCO1 1100433 PWBQHNSIAIMIOA-LJQANCHMSA-N 477.611 4.502 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc2c1CCCCC2 2273029 OBVASXARULQIKO-UHFFFAOYSA-N 452.370 4.974 0 50 JJAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 2881258 JPRBJHFANHHKNL-UHFFFAOYSA-N 497.930 4.708 0 50 JJAA C[C@@]1(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)Cc2ccccc2C(=O)O1 8611592 UEUYITMCLOHUQI-NRFANRHFSA-N 457.349 4.607 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 8642522 PJJLTMZRXFHIBE-UHFFFAOYSA-N 450.560 4.827 0 50 JJAA Cc1[nH]c2c(C(=O)N3CCOc4ccc(CN5CCN(c6ccccn6)CC5)cc4C3)cccc2c1C 12028735 JESXIOGUWZNMEH-UHFFFAOYSA-N 495.627 4.537 0 50 JJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O 12037794 ZMPPBPOUIAKBMH-QFIPXVFZSA-N 463.622 4.855 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2c[nH]c4ccccc24)CC3)cc1Cl 12055758 CNQYARVFYQGPCI-IBGZPJMESA-N 451.954 4.640 0 50 JJAA CC[C@@]1(C2CCN(Cc3ccc4ccccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12097208 CIWWUBBRPOCPAQ-MHZLTWQESA-N 476.646 4.760 0 50 JJAA COc1cc(OC)cc([C@@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)c1 225495918 GMASJPQRFFYBAN-QHCPKHFHSA-N 456.951 4.897 0 50 JJAA CCC[C@]1(C2CCN(C(=O)c3cccc4ccccc34)CC2)NC(=O)N(Cc2ccco2)C1=O 299757445 JPDNHEXRABZUFJ-HHHXNRCGSA-N 459.546 4.576 0 50 JJAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@@H]3CCCN(CCc4ccccc4)C3)CC2)cc1 299777289 OHQKMQNWXZHQFY-SANMLTNESA-N 488.720 4.872 0 50 JJAA C[C@H](C(=O)N1CC[C@H](c2ccc(C(F)(F)F)cc2)C1(C)C)S(=O)(=O)c1ccc(F)cc1 1462215347 CURPKNOCOVNWSI-AUUYWEPGSA-N 457.489 4.801 0 50 JJAA C[C@H](CCC(=O)N1CCSCC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525587 LINONZLSGKAWTD-HKMHGFIRSA-N 477.755 4.969 0 50 JJAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCCc2ccc(OC)c(OC)c2)OCO4)cc1 1857526687 SNAJASJPIASNIQ-UHFFFAOYSA-N 489.524 4.756 0 50 JJAA O=C([C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@H](c2ccc(F)cc2)CC1 1875334492 PQHJUZBTGLXMFR-WVBBGBOVSA-N 456.558 4.652 0 50 JJAA COc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2)cc1OC 990480 DFRRXECMOSDAHC-UHFFFAOYSA-N 453.878 4.649 0 50 JJAA Cc1nc(NC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1Br 1116027 MLGHHGJQSKZODC-SECBINFHSA-N 463.184 4.740 0 50 JJAA CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1 1120466 UNYSXRKSWAMRRY-UHFFFAOYSA-N 457.482 4.638 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1206468 QVVNKOLFIWQOPK-UHFFFAOYSA-N 490.581 4.999 0 50 JJAA Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 11789121 GFJWEWIYOHWXOP-IBGZPJMESA-N 454.958 4.552 0 50 JJAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c(C)c1C 12034675 BEUWTDFSNSXXCH-SXOMAYOGSA-N 474.601 4.939 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 12054053 ROWZQHHFTVATCO-DEOSSOPVSA-N 463.574 4.773 0 50 JJAA CC(C)c1nc(C(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)cs1 12152979 VURIITYPVXZCHF-UHFFFAOYSA-N 494.636 4.763 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc4ncccc4c3)CC2)N1Cc1ccccc1 14530669 SKNRYSBKFXURAN-UHFFFAOYSA-N 491.595 4.629 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1 14731967 URRDOKISQIQCJI-QHCPKHFHSA-N 490.604 4.928 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCc3cccc(-n4cccn4)c3)CC2)cc1 14988394 HPXFKOFYSQZJNM-UHFFFAOYSA-N 481.600 4.648 0 50 JJAA COC(=O)c1sc2cc(NC(=S)N3CCN(c4cccc(O)c4)CC3)ccc2c1Cl 20220588 MNIYAALPKDDOAZ-UHFFFAOYSA-N 461.996 4.566 0 50 JJAA CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N4c5ccc(C)cc5C(C)=C[C@@H]4[C@@H]3C2=O)cc1 248381881 VHMHDMNGCKSVOH-ROHNOIKCSA-N 470.569 4.593 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccsc2)cc1OC 263585679 LHQHMAQSAROYLN-AWEZNQCLSA-N 450.468 4.685 0 50 JJAA biogenic O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 263585813 MWVKERDRHSSONP-FQEVSTJZSA-N 485.923 4.979 0 50 JJAA biogenic Cc1nc2sccn2c1C(=O)c1ccc(NC(=O)c2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)cc1 1875254316 CSDBJAGBQPHJQD-QZTJIDSGSA-N 488.613 4.797 0 50 JJAA O=C1CCC(=O)N1c1ccc(-c2nc3scc(-c4ccc(Br)cc4)c3c(=O)o2)cc1 708882 QRFYTBUELIPZDN-UHFFFAOYSA-N 481.327 4.999 0 50 JJAA Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 1145965 XADMTLZCXJFKON-UHFFFAOYSA-N 475.364 4.576 0 50 JJAA O=C(Nc1ccc(Cl)cc1)c1ccc(Br)c(S(=O)(=O)Nc2ccccn2)c1 1188011 RSKJGXUWSGZLKX-UHFFFAOYSA-N 466.744 4.551 0 50 JJAA CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751767 VZKCKUBTPNIKIU-HSZRJFAPSA-N 495.528 4.686 0 50 JJAA biogenic COC(=O)c1c(N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc2c1CCC2 3212830 PSSVXVYSZOGHKE-GOSISDBHSA-N 477.797 4.570 0 50 JJAA CCc1cc(C)cc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)c1 9068640 IAEZVMJPRHKKSG-ONUIUJJFSA-N 486.593 4.794 0 50 JJAA COc1ccccc1N1CCN(C2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)CC1 11840593 QZBZTYVKCBBJRE-DEOSSOPVSA-N 498.671 4.977 0 50 JJAA CN(Cc1nc2c(s1)CCCC2)C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11909005 XEYXVEPGXOCCRX-HHHXNRCGSA-N 461.631 4.805 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@@H](C)c2ccco2)c(CCc2ccccc2)n1Cc1ccccn1 12244548 DJCBSHXZXHTPFN-NRFANRHFSA-N 455.558 4.811 0 50 JJAA Cn1c(CCNC2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)nc2ccccc21 12245556 JAOYMMPFXBMWFA-UHFFFAOYSA-N 459.638 4.893 0 50 JJAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 12374701 ZHKOJPHSOWHHAZ-OXQOHEQNSA-N 476.474 4.976 0 50 JJAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1ccc(-c3ccc(F)cc3)cc1)CC2 14889127 OBRMLILVSDDVQG-SANMLTNESA-N 471.576 4.879 0 50 JJAA COc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3cc(Br)ccc3n2)cc1 16226009 RJHUXKOSJUATFD-GASCZTMLSA-N 455.352 4.922 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(F)c1 52596118 POIQMOAKOSUSDS-QPPBQGQZSA-N 490.604 4.762 0 50 JJAA COc1ccccc1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 55060575 NVVHITVKPHRZJD-UHFFFAOYSA-N 459.590 4.528 0 50 JJAA CC(C)=CCOc1cc2oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2cc1Cl 252695093 UQLHCQSBMZBROB-QAQDUYKDSA-N 475.969 4.650 0 50 JJAA biogenic COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccc(C)cc3)C2)cc1OC 253425116 AYTMBOZQNBXJDS-JOCHJYFZSA-N 450.560 4.861 0 50 JJAA CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccsc3)[C@H](c3ccc(Cl)o3)C2)c1 253432378 KAKHGWQBBKEOHW-KRWDZBQOSA-N 463.968 4.748 0 50 JJAA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccc(Cl)cc5)c(O)c43)c(=O)n(C)c2c1 409415399 FSYPWDQSIAGFMZ-IBGZPJMESA-N 489.911 4.578 0 50 JJAA biogenic C[C@H]1CN(C(=O)c2ccc(CNC(=O)N3CC4(CCCC4)c4c(F)cccc43)cc2)C[C@H](C)O1 409553599 IZFHZUNENNMTPV-OALUTQOASA-N 465.569 4.617 0 50 JJAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 952961809 JFLBCTQHKXFTSW-UHFFFAOYSA-N 475.313 4.561 0 50 JJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC[C@@H]2CCCO2)cc1 1857526222 ASFBKOIVTLYEDD-IBGZPJMESA-N 461.514 4.669 0 50 JJAA Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)cc1 1130632 NXUXFZNOIIJDBQ-UHFFFAOYSA-N 492.386 4.743 0 50 JJAA COc1ccc(NC(=O)c2sc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2N)cc1 2301359 ZPFDXILTKZRCQR-UHFFFAOYSA-N 482.509 4.736 0 50 JJAA CCOC(=O)C1=C(CSc2nccc(-c3ccc(F)cc3)n2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732779 HEXUUVJJYWHZRU-HSZRJFAPSA-N 492.576 4.978 0 50 JJAA CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3nnc(COc4ccccc4)s3)nc21 2751045 ODTGGPJLSZWDRC-UHFFFAOYSA-N 491.602 4.722 0 50 JJAA CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc2c(c1)OCO2 2760041 OUVFMMALYNSVHU-UHFFFAOYSA-N 469.515 4.980 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccccc2OC)c1C 2766883 KRLHXESZIMFTJO-UHFFFAOYSA-N 456.495 4.886 0 50 JJAA COc1cc2c3c(c1)-c1c(sn(-c4cc(OC)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O 2846135 RSOSJPDPFCKOPL-UHFFFAOYSA-N 468.556 4.739 0 50 JJAA C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C(N)=O)C1 9593675 USZOLJGCHZTBMB-NSODJVPESA-N 493.511 4.674 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2c[nH]c4ccccc24)CC3)cc1Cl 12055762 CNQYARVFYQGPCI-LJQANCHMSA-N 451.954 4.640 0 50 JJAA Cc1noc(C)c1S(=O)(=O)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12131358 NILHWGKRBNWXTC-IBGZPJMESA-N 498.527 4.537 0 50 JJAA COc1ccccc1CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14531325 XELVJHRFBQYRIL-UHFFFAOYSA-N 498.627 4.522 0 50 JJAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCC(C)C)o1 14535914 HPHISWACAJEDCM-OAQYLSRUSA-N 466.626 4.822 0 50 JJAA CC(C)Cn1cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c(=O)c(C(=O)N2CCCCC2)c1 15004056 AKEVRSRTSGMMRQ-UHFFFAOYSA-N 498.674 4.588 0 50 JJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)cc1 19912399 UAKZPAZPRHJFQO-CYBMUJFWSA-N 485.618 4.763 0 50 JJAA COc1ccc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2c1 19942838 LJCCMGVPBNEDHV-UHFFFAOYSA-N 472.610 4.944 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@H](NCc1ccccc1Cl)CC3 20453303 SYFOXKOQBVPZKA-GOSISDBHSA-N 453.970 4.946 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccco4)CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1 828291765 YIXOODMOHQRZLT-UHFFFAOYSA-N 484.581 4.522 0 50 JJAA CC(C)n1ncc2cc(/C=C/C(=O)Nc3ccc4nc(-c5cc(F)ccc5F)[nH]c4c3)c(=O)[nH]c21 918620923 PMOFJMZVCNFFBG-FPYGCLRLSA-N 474.471 4.779 0 50 JJAA Cc1ccc(NC(=O)Nc2ccn(C3CCCCC3)n2)cc1S(=O)(=O)N1CCCCCC1 1214474348 VHNWAVXTDSFVRV-UHFFFAOYSA-N 459.616 4.905 0 50 JJAA OCCCCCn1c(-c2ccc(Br)s2)nnc1N1CCCc2sccc2C1 1750437109 UQLRUIAEFSMQPZ-UHFFFAOYSA-N 467.458 4.946 0 50 JJAA C[C@H](NC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)c1cn(C)c2cc(Cl)ccc12 1875333741 JWMMCPDWOJWACI-KLGSUFROSA-N 471.985 4.739 0 50 JJAA Cc1cc(Br)c2[nH]nc(NC(=O)C[C@@H](CN)c3ccc(Br)s3)c2c1 2325861188 IDHREKHUOGWMES-VIFPVBQESA-N 472.206 4.529 0 50 JJAA COc1ccc(NC(=S)N2CC3(C)CN(C(=S)Nc4ccc(OC)cc4)CC(C)(C2)C3)cc1 1123459 GFGDAULXBOMTMC-UHFFFAOYSA-N 484.691 4.832 0 50 JJAA CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1ccccc1 1143823 JHBLAXIVDVWWKX-KRWDZBQOSA-N 459.575 4.673 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1170418 ACPZSWFTSRQQGA-CQSZACIVSA-N 455.169 4.892 0 50 JJAA COc1ccc(CN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1184966 WARHKWSDUGUYHV-JOCHJYFZSA-N 479.989 4.880 0 50 JJAA COc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1786492 NWXOFYLNQWSPIW-UHFFFAOYSA-N 450.922 4.821 0 50 JJAA CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 2851778 LGNYUIKQFUCDMA-UHFFFAOYSA-N 492.630 4.642 0 50 JJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3Br)n2)cc1OC 2999763 RQIRJSGFOLFVEN-UHFFFAOYSA-N 478.393 4.717 0 50 JJAA O=S(=O)(c1cccc(Cl)c1)N(Cc1ccc(OCCN2CCCCC2)cc1)C[C@H]1CCCO1 11963832 VCSCZIINDUPZEC-XMMPIXPASA-N 493.069 4.575 0 50 JJAA COc1cccc(-n2c(CNC(=O)c3cccs3)nnc2SCCc2ccccc2)c1 12152171 DDOWCDLGFJRXFU-UHFFFAOYSA-N 450.589 4.602 0 50 JJAA Cc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)cc1 12218265 QAQUKLXKSBSDSS-IBGZPJMESA-N 476.524 4.796 0 50 JJAA CC(=O)Nc1cc(CNCc2ccc3c(c2)Cc2ccccc2-3)cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 12453310 CYFGMVUNWNUVPA-BGYRXZFFSA-N 483.612 4.755 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCCC3)cnc2n1CCc1ccccc1 14536005 WMCYRLUCIAMAOH-QFIPXVFZSA-N 476.577 4.538 0 50 JJAA Cc1cnc(-n2ncc(C(=O)NCC[C@@H]3CCCN3C)c2-c2cccs2)nc1-c1ccc(F)cc1 14971279 BUXPMKPVWJTEHG-FQEVSTJZSA-N 490.608 4.719 0 50 JJAA Cc1cc(=O)c(C(=O)NCC(C)(C)CN(C)C)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 14985716 HQDIWWDUYYWJPW-HSZRJFAPSA-N 481.687 4.915 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2cnc3ccccc3c2)c(CCc2ccccc2)n1C[C@@H]1CCCO1 14986402 HCSPLYPPZQFHQB-VWLOTQADSA-N 481.596 4.599 0 50 JJAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 14990417 CKSQSWPKJZOBNA-GDLZYMKVSA-N 479.628 4.863 0 50 JJAA O=C([C@@H]1Cc2ccccc2O1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14995386 VHTKVCMPFYVCBR-OZXSUGGESA-N 462.553 4.915 0 50 JJAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1C 16400761 FCEZYWSNTMYSBV-LEWJYISDSA-N 493.629 4.588 0 50 JJAA O=c1c2cc(Cl)cc(Cl)c2nc(CN2CCOCC2)n1-c1cccc(C(F)(F)F)c1 20271367 LCMUZTUALXWFTF-UHFFFAOYSA-N 458.267 4.544 0 50 JJAA C[C@H]1COC[C@@H](C)N1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3[C@H](C)COC[C@H]3C)cc2)cc1 37246191 AUJCRXRWNRSLNF-NCYKPQTJSA-N 480.609 4.560 0 50 JJAA CC[C@H](c1nnc(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)n1Cc1ccccc1)N(C)C 241466138 NVCJVSXFEYRCGQ-XQBPLPMBSA-N 463.651 4.798 0 50 JJAA O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253412680 RSEMBESAIMMONN-OAHLLOKOSA-N 462.841 4.989 0 50 JJAA biogenic O=C(c1ccc(Br)o1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 263616455 IUJJISPYURBRKQ-UHFFFAOYSA-N 494.187 4.547 0 50 JJAA CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 1775964936 MCYCUINXRFLGCR-ZKMPZPQNSA-N 469.647 4.702 0 50 JJAA COc1ccc(-n2c(SCc3ccc(OCc4cccnc4)cc3)nnc2-c2cnccn2)cc1 1875341060 DTBPBYPZGSYICL-UHFFFAOYSA-N 482.569 4.999 0 50 JJAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 676823 ONHQCKVHEWLREG-LJQANCHMSA-N 464.587 4.969 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 1171124 PKLRKAUDZBEYJZ-UHFFFAOYSA-N 481.965 4.608 0 50 JJAA O=C(CS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(Cl)c(Cl)c1 1225445 CQHXOJIIOZJGAD-HNNXBMFYSA-N 488.190 4.760 0 50 JJAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(Cn2cc(Br)cn2)cc1 2762996 MVFCFOQLEFZEEX-UHFFFAOYSA-N 467.367 4.572 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(C(C)C)cc2)cc1 2989323 MYQRPDMLYBOWBA-UHFFFAOYSA-N 462.681 4.962 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1 8682802 RSJMFRCBFWYUOB-UHFFFAOYSA-N 495.645 4.518 0 50 JJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@H](c1cc(OC)ccc1OC)C2 9559840 HKORVWGGCBOJPB-QGZVFWFLSA-N 463.530 4.721 0 50 JJAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 9971433 RQCOWXCIIFJZNQ-DEOSSOPVSA-N 484.643 4.864 0 50 JJAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)Cc3cscn3)CC2)c1 12079334 HPOYKRYXLVHPND-UHFFFAOYSA-N 471.586 4.619 0 50 JJAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3)N(CCOC)Cc3ccccn3)CC2)c1C 12242908 XGOVSWMNPHYVGB-PMERELPUSA-N 489.708 4.887 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC/C=C/C(C)C)cnc2n1C[C@@H]1CCCO1 14748067 WJNFPWZWSJKQLZ-OEAKIKGJSA-N 476.577 4.878 0 50 JJAA O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)c(C(F)(F)F)cnc21 66054391 CXRLKGOHZHTWRI-UHFFFAOYSA-N 486.640 4.550 0 50 JJAA in-vitro COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 137607618 DTCMDRMUZCKVQO-BHDDXSALSA-N 479.330 4.509 0 50 JJAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)N(C(=O)c1cscn1)CCC2 1857739035 AJUDOANBXGINPI-GOSISDBHSA-N 489.601 4.639 0 50 JJAA C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F)c1ccccc1NS(=O)(=O)c1cccs1 1875335266 ZCIRKCLGDKWCEG-XKQJLSEDSA-N 462.543 4.808 0 50 JJAA C[C@@H](NC(=O)C[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cc1Br 2325876884 DEEGWONVFZCIEZ-TZMCWYRMSA-N 469.173 4.722 0 50 JJAA O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 1057954 XESKELKAIGQNNB-UHFFFAOYSA-N 494.886 4.779 0 50 JJAA Cc1ccc(N(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)S(C)(=O)=O)cc1C 1146215 IHFHDPFUYRYQIT-UHFFFAOYSA-N 456.995 4.853 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 1146997 AEWXHUWULXUIGP-SFHVURJKSA-N 465.623 4.952 0 50 JJAA Cc1csc(-c2coc3cc(OC(=O)CCNC(=O)OCc4ccccc4)cc(C)c3c2=O)n1 1891749 JRKWLTVGQFOBAE-UHFFFAOYSA-N 478.526 4.755 0 50 JJAA COc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5Cl)o4)c(=O)n3n2)cc1 2975839 BVXIDGSMLRAWAX-WQRHYEAKSA-N 470.337 4.941 0 50 JJAA CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 2979323 QTGSGKWHHZULAF-UHFFFAOYSA-N 491.034 4.807 0 50 JJAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(Cl)c2)NC1=S 9295989 WWHLFUSXLNAHJF-YBEGLDIGSA-N 498.773 4.601 0 50 JJAA COc1ccc2cc([C@H](C)NC(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCC4)c3=O)ccc2c1 11999275 OEAQLBPSIQRHHT-SFHVURJKSA-N 487.600 4.899 0 50 JJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)[C@H]3CCCCN3C)CC2)cc1OC 12150875 SEYZRNWBLHLZFD-HSZRJFAPSA-N 480.584 4.507 0 50 JJAA COc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3-c3cccc(OC)c3)CC2)cc1 12190830 UTAYTLAKQOISHS-VWLOTQADSA-N 494.661 4.935 0 50 JJAA CCn1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c(C)n1 12196379 YEAZICLEKMRYSV-XMMPIXPASA-N 450.652 4.868 0 50 JJAA CC1CCN(C(=O)COc2ccc(-c3ccc4c(c3)OCO4)cc2CN2CCC[C@H](C)C2)CC1 12279360 LJRWWHHTGBCPJR-NRFANRHFSA-N 464.606 4.952 0 50 JJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cnn(-c4ccc(F)cc4)c3)N3CCC[C@@]123 12454765 NWSAPOCKJSWLBV-QXWFJRNPSA-N 450.945 4.603 0 50 JJAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14537438 ORXAASTZRKOBRF-CLCOLTQESA-N 482.024 4.602 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCC(C)(C)C)cnc2n1CCc1ccccn1 14744953 GJEXZSMPVXRIIK-UHFFFAOYSA-N 463.582 4.657 0 50 JJAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3ccccc3)CC2)N1Cc1ccccc1 14745047 REYKAINXYONUOL-UHFFFAOYSA-N 468.601 4.513 0 50 JJAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc3ccccc3c1)CC2 14879531 KFOILDGULDYFMK-HSZRJFAPSA-N 457.578 4.600 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)Cc1ccc(F)cc1 14881749 IFOCQTJAWDQPTN-AWEZNQCLSA-N 482.537 4.584 0 50 JJAA Cc1cc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)nn(-c3ccccc3)c2n1 1875253059 DHZKTNXAIVHJHX-DEOSSOPVSA-N 481.600 4.755 0 50 JJAA O=C(NCc1ccc2c(c1)OCCN2)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302325 KZHPSMBABSICIF-VWLOTQADSA-N 489.447 4.995 0 50 JJAA CCn1c(COc2ccc(Cl)cc2)nnc1N1CCC[C@H](CNC(=O)OCc2ccccc2)C1 1875320174 JUJZYBXTPPHSBE-HXUWFJFHSA-N 484.000 4.673 0 50 JJAA O=C(NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)N1CC[C@@H](c2nc[nH]n2)C1 1875324996 FSIYCNNIRPYWQQ-KDOFPFPSSA-N 469.376 4.924 0 50 JJAA CC1(C)CN(C(=O)[C@H](O)Cc2cc(Cl)cc(Cl)c2)Cc2c(Br)cccc21 1875347048 PRIYQXQSQUHDCY-GOSISDBHSA-N 457.195 4.979 0 50 JJAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)Cc1ccccc1 1114030 TZZPKJXFEWCYKC-UHFFFAOYSA-N 451.555 4.938 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2OC)cc1 1133722 SFIAQFMWRNTUMS-UHFFFAOYSA-N 476.554 4.691 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(Cl)cc2)cc1 1154716 RJKJSXQGYXMNRU-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA O=S(=O)(Nc1nn(Cc2ccccc2Cl)cc1Br)c1ccc(Cl)cc1 2780268 PUYXROBGESFSQS-UHFFFAOYSA-N 461.168 4.802 0 50 JJAA Cc1cccc(C)c1NC(=O)C1(N(C(=O)c2ccc(-n3cnnn3)cc2)c2ccccc2)CCCC1 8846326 WFZQYGXJOYBPHM-UHFFFAOYSA-N 480.572 4.877 0 50 JJAA COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 10109789 JXGRKQOBYJNOGG-UHFFFAOYSA-N 469.291 4.661 0 50 JJAA C[C@@H](CCn1cccn1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12125112 MJSUUCLGOUBUOP-SFHVURJKSA-N 461.541 4.883 0 50 JJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Br)cc1 12380125 QGADZLLQOXNQDC-DEDYPNTBSA-N 453.292 4.654 0 50 JJAA Cc1c(C(=O)N(C)CCc2ccccc2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12456941 MIWVGQFAEAMQTI-UHFFFAOYSA-N 460.559 4.655 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(Cc2cn(C)nc2C)C3)s1 14994220 CMBILEFVNDMYDC-OAQYLSRUSA-N 480.678 4.881 0 50 JJAA Cc1noc(C)c1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCCC(c1ccccc1)c1ccccc1 15002168 RHKAYMKILHAAFW-RUZDIDTESA-N 471.601 4.872 0 50 JJAA Cc1n[nH]c(-c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)n3-c3ccccc3)cc2)n1 303050295 RMHHRZYUOKCWMN-UHFFFAOYSA-N 485.548 4.898 0 50 JJAA O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1)c1cc(-c2ccc3ccccc3c2)on1 1775975126 FBCOASHFTHNYAF-DEOSSOPVSA-N 461.949 4.952 0 50 JJAA Cc1cc(Br)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C 936485 BWGPOMSJTQDHGF-UHFFFAOYSA-N 478.239 4.884 0 50 JJAA COc1cc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc(Br)c1OC 995341 XMOYJUDXJYRNGV-CPSFFCFKSA-N 458.642 4.742 0 50 JJAA Cc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccncc2)cc1 1003234 ICLGIWAQXJBTIQ-NRFANRHFSA-N 464.978 4.575 0 50 JJAA CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1123225 KXXCALHCRWTEJZ-QHCPKHFHSA-N 457.507 4.989 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 1149211 WNHIAFLKFOVNPJ-UHFFFAOYSA-N 486.977 4.694 0 50 JJAA COc1ccccc1CNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 1170274 FYGMPOSAYXLJPT-UHFFFAOYSA-N 466.603 4.639 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2 2094422 RDDIJNKIGULSAE-DEOSSOPVSA-N 494.573 4.809 0 50 JJAA Cc1nn(Cn2nc(C)c(NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)c2C)c(C)c1Br 2731027 YXVKCORSFBHFAF-ROUUACIJSA-N 476.806 4.977 0 50 JJAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2C)cc1Cl 2872043 ZKSHOTKXTWVYED-UHFFFAOYSA-N 472.994 4.529 0 50 JJAA Cc1ccc2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 100560132 MAKFQGKYCITQLO-UETOGOEVSA-N 458.602 4.992 0 50 JJAA COC(=O)COc1cccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c1 888089919 PKHPFCKUMQVDOL-RUZDIDTESA-N 487.556 4.699 0 50 JJAA O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 918609111 YUEZZRCLKNONON-FQEVSTJZSA-N 484.581 4.749 0 50 JJAA CC(C)n1ncc2cc(NC(=O)Nc3ccc(CCn4cc(Br)cn4)cc3)cnc21 1875352003 PQBUYMIYSNGWTB-UHFFFAOYSA-N 468.359 4.858 0 50 JJAA Cc1ccc(C(=O)NC[C@@H](O)c2cc(Cl)c3c(c2)OCCO3)cc1NC(=O)Nc1ccccc1 2325878391 NTYZSFWFBIRUDQ-OAQYLSRUSA-N 481.936 4.527 0 50 JJAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1 1093259 VHCJNBGABBGAJL-UHFFFAOYSA-N 498.819 4.549 0 50 JJAA CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(Cl)c(Cl)c1 2812558 FVLPRQQRMYANQS-UHFFFAOYSA-N 499.844 4.602 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 2979945 HRZMAJQWYJHEHT-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3ccc(C)s3)CC2)c1 11783809 OUZJVFPSZYYSHK-QHCPKHFHSA-N 470.635 4.658 0 50 JJAA O=C(c1cnsn1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 11910530 CFUQCNXJTPTWRW-UHFFFAOYSA-N 476.646 4.676 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 12054055 ROWZQHHFTVATCO-XMMPIXPASA-N 463.574 4.773 0 50 JJAA COc1cccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3-c3cccc(OC)c3)CC2)c1 12151850 VKJYXISLVLCCBQ-RUZDIDTESA-N 494.661 4.935 0 50 JJAA CC[C@H](C)n1cc(C(=O)NCc2ccc(C(F)(F)F)cc2F)c(=O)c(C(=O)N2CCCCCC2)c1 12190222 VYLJURMSDARLSW-INIZCTEOSA-N 495.517 4.923 0 50 JJAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c12 13961121 SLTNNRKRTYZRBV-UHFFFAOYSA-N 451.574 4.564 0 50 JJAA O=C(c1nn(Cc2ccncc2)c2c1CN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2)N1CCCC1 14743240 HYVQGODUKBRADB-UHFFFAOYSA-N 489.623 4.692 0 50 JJAA CN(Cc1nc2ccccc2s1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 14879130 SJMNKNVMCZSLBY-AREMUKBSSA-N 496.032 4.938 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2cccc(C(=O)O)c2)cc1 16115012 MPAHFYNZIVBMNP-FYJGNVAPSA-N 495.329 4.566 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NCc1ccccn1)CC3 19853642 FDBLHPSPWJMNPM-KRWDZBQOSA-N 470.520 4.567 0 50 JJAA Cn1cnnc1[C@@H]1CCCN(Cc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)C1 20906416 QOLHAUPJNMDBOZ-QGZVFWFLSA-N 450.949 4.840 0 50 JJAA Cn1c(=O)c2c(nc(SCc3ccccc3Cl)n2Cc2cccc3ccccc23)n(C)c1=O 25783799 STHMCUCHRBGEQC-UHFFFAOYSA-N 476.989 4.581 0 50 JJAA FC(F)Oc1ccc([C@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)cc1 100708305 PRZHXAHNJKFHRP-MRXNPFEDSA-N 466.229 4.540 0 50 JJAA CC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)cc1 100721817 LDIQKLGDYAMPSG-LSYYVWMOSA-N 491.499 4.961 0 50 JJAA O=C(c1onc2c1CCCC2)N1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 426627637 HSAVTXLSOVJZCK-MHZLTWQESA-N 498.627 4.717 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)NCC[C@H](c3ccccc3)c3ccco3)CCSCC2)o1 1776111497 BVCGIQVFNYCSJW-HXUWFJFHSA-N 467.587 4.740 0 50 JJAA CC(C)(NC(=O)Cn1cc(COc2ccc(Cl)cc2)nn1)c1ccc(C(F)(F)F)cc1 1875329563 CVBAGUWFOPTFBM-UHFFFAOYSA-N 452.864 4.581 0 50 JJAA CCc1nc(Cl)c(CC)c(=NC[C@@H]2C[C@H](C)N(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)[nH]1 1875337597 ANSIUUJGNRLCNK-MJNGZCNESA-N 459.078 4.932 0 50 JJAA C[C@@H](Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)Nc1ccc(Br)cc1 938042 PKHJIIYVOWINEC-QGZVFWFLSA-N 467.363 4.828 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(=O)OC(C)C)c1C 938643 DGRGKUKKHVEVED-UHFFFAOYSA-N 454.342 4.813 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cn4)c3N2)cc1OC 1068551 KRYAIWJUFRCVLO-PBHICJAKSA-N 481.862 4.861 0 50 JJAA CCOc1cc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)ccc1OC(F)F 2796516 FWHGPSXBXCMJIA-UHFFFAOYSA-N 466.282 4.946 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 2880729 UGFIXVJTXPOWDW-UHFFFAOYSA-N 470.566 4.984 0 50 JJAA CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1 8607104 MOAHNFMKXUZGRY-UHFFFAOYSA-N 482.949 4.537 0 50 JJAA COc1ccc([C@@H](C)N(C)C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)cc1 11910829 YAJOCSZFEBZFIX-ACSYHNTCSA-N 470.569 4.598 0 50 JJAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCCCCC3)c21 11911648 NSNSBKZMQAQQSE-JOCHJYFZSA-N 452.599 4.960 0 50 JJAA COc1ccccc1CN1CCC([C@@]2(CC(C)C)NC(=O)N(CCc3cccs3)C2=O)CC1 12213698 MKGLQFJIVMTCST-AREMUKBSSA-N 469.651 4.548 0 50 JJAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1Cl 12857451 HVBJLGVZTJMDER-UHFFFAOYSA-N 463.965 4.872 0 50 JJAA COc1ccc(F)c(CNc2cc(C(=O)N[C@@H](C)c3ccccc3)cc(S(=O)(=O)NC(C)C)c2)c1 14753206 MHLDAVILYLKWGA-SFHVURJKSA-N 499.608 4.624 0 50 JJAA Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1cccc(Cl)c1 14952240 OUQSKKRVMRKGLA-UHFFFAOYSA-N 454.905 4.752 0 50 JJAA CCC(CC)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cscn4)cc3c2)CC1 14957561 GOATXNWULUKBKL-UHFFFAOYSA-N 455.624 4.881 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2Cl)cc1 16425222 VUOXVAYUDDCWGW-UHFFFAOYSA-N 450.347 4.531 0 50 JJAA Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1 20293865 WXMQGSILTUSWHJ-RUZDIDTESA-N 479.020 4.750 0 50 JJAA COc1ccc(C(=O)[C@H](C)OC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(OC)c1 221995270 XBQFXVCMZMZUBD-GXVVCJCISA-N 451.357 4.552 0 50 JJAA CC(C)(C)OC(=O)N[C@H](C[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O 309707194 IDKGLWFAJDYWIP-UZUQRXQVSA-N 480.561 4.625 0 50 JJAA Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@@H]2c2cccs2)cc1 918762322 XXSIJODSPMSXCU-RCZVLFRGSA-N 476.598 4.986 0 50 JJAA O=C(Nc1cccnc1-n1cccn1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 920002012 CNOTYNPQSCUHLE-UHFFFAOYSA-N 471.318 4.892 0 50 JJAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)ncn2C 1875306501 IQSPZLVHEQMSLO-QFIPXVFZSA-N 470.392 4.746 0 50 JJAA COc1cccc(Cn2nc(-c3cc(OC)ccn3)nc2[C@@H]2CCCN2C(=O)CC(C)(C)C)c1 1875348022 FZZVSVYQPIKGRR-QFIPXVFZSA-N 463.582 4.505 0 50 JJAA O=C(NC1CCCC1)OC[C@@H]1CCCCN1C(=O)Cc1csc(Nc2ccc(Cl)cn2)n1 1875351501 YGZXBGDWHHYOGM-SFHVURJKSA-N 478.018 4.528 0 50 JJAA CNC(=O)c1ccccc1-c1ccc(CNC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)n2)cc1 2332239326 HLKQOUANTGGZOB-UHFFFAOYSA-N 452.558 4.754 0 50 JJAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)sc2c1CCCC2 999635 JYIBEYBATQIBBB-PBHICJAKSA-N 489.523 4.835 0 50 JJAA CCOc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1012565 YVIDTCNCSXTQOT-UHFFFAOYSA-N 458.967 4.568 0 50 JJAA COc1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1167796 MXJHQDQTAJJKOH-UHFFFAOYSA-N 493.412 4.509 0 50 JJAA O=S(=O)(Oc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 2809863 CMTSDQYIACUCJE-UHFFFAOYSA-N 459.328 4.529 0 50 JJAA COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2838623 KXBQWMBYPQRIIB-UHFFFAOYSA-N 484.931 4.918 0 50 JJAA CCOc1ccccc1NC(=O)c1cc(I)ccc1NC(=O)c1ccco1 2841675 ADMDZOCCEIZHKS-UHFFFAOYSA-N 476.270 4.788 0 50 JJAA CCN(C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C)c1ccc(OC)cc1 9681886 AUOWKWAALSHJAC-UHFFFAOYSA-N 482.540 4.561 0 50 JJAA Cc1nc(CC(=O)NCc2nnc(SCc3ccccc3Cl)n2Cc2ccccc2)cs1 11909043 JSNBEOAQMZLPPV-UHFFFAOYSA-N 484.050 4.896 0 50 JJAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3cc(C)on3)CC2)c1 12329431 LIYCFPWMHURLLS-UHFFFAOYSA-N 455.518 4.530 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccco3)cnc2n1Cc1ccco1 14533967 GEONIHBNJVQIEZ-UHFFFAOYSA-N 470.485 4.922 0 50 JJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ccc(O)cc2)CC1 20168652 KXRPWZLVQDGIDS-UHFFFAOYSA-N 467.616 4.816 0 50 JJAA CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccccc3)CC2)[C@H]1c1ccccc1 35833174 GPSVMBPHFWOGDS-HHHXNRCGSA-N 451.574 4.545 0 50 JJAA CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 169758420 GTSLKVRBBFVHSM-GOSISDBHSA-N 457.412 4.684 0 50 JJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@@H](C)O)c4)c3N2)c1 222388534 IJSUNHHCVDZIKY-CWVNLOTRSA-N 460.456 4.858 0 50 JJAA Clc1ccc(OCc2nc(Cc3nc(-c4ccc(Cn5cncn5)cc4)no3)cs2)cc1 1875353113 JRVVTJRIZPXWHZ-UHFFFAOYSA-N 464.938 4.656 0 50 JJAA C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@](O)(Cc2ccccc2)[C@H]1OC 2332918101 PHULJKLGXDEKDN-JSSFIASASA-N 479.661 4.849 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCc4ccccc43)n2)cc1OC 919907 QDVAIUUDELTVLA-UHFFFAOYSA-N 475.492 4.861 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)NCc1cccnc1)c1ccccc1Cl 1110940 HANFEWIPKJAQRY-UHFFFAOYSA-N 491.716 4.522 0 50 JJAA Brc1cc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)sc1Br 2800544 HMBVFZDRIKNQQX-UHFFFAOYSA-N 476.157 4.717 0 50 JJAA CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 2888516 HMJIFLLMBGYEQG-UHFFFAOYSA-N 458.624 4.748 0 50 JJAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1ccc(N3CCCC3)cc1)C2 12134931 CRIRPCLFCPPLMI-ZHACJKMWSA-N 486.641 4.580 0 50 JJAA Cc1noc(C)c1CC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 12280669 KWKRSFQTJPSMQO-DEOSSOPVSA-N 465.619 4.518 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCc4cnn(-c5ccccc5)n4)CC3)cc2)c(C)c1 14975041 MQLCAJJFXXMCNV-UHFFFAOYSA-N 480.616 4.895 0 50 JJAA CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)nnc1C1CC1 20568500 NOZLEZXUGVLHIW-CYBMUJFWSA-N 462.641 4.659 0 50 JJAA Cc1cc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c(Cl)cc1F 225500533 IPOVVHSESBMHNG-RUZDIDTESA-N 479.983 4.603 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[C@@H](C)C[C@H]4C)cc3N2)cc1OC 239412345 SOTLXKIZWFXZKE-DHYLWCPWSA-N 466.504 4.821 0 50 JJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc21 263587375 GENRCWFUXDKELA-IBGZPJMESA-N 477.590 4.771 0 50 JJAA CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 409415282 YYQFMJYNGQCXMA-XZOQPEGZSA-N 458.562 4.690 0 50 JJAA COc1ccc([C@@H](CC(=O)NCCCn2ccc3ccccc32)c2cc3c(cc2O)OCO3)cc1 824654595 NKMOUVBHWVEFJO-JOCHJYFZSA-N 472.541 4.813 0 50 JJAA biogenic C[C@](O)(CNC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1ccc(F)cc1 1875327319 VCLPZAQEELSIRA-MHZLTWQESA-N 497.014 4.831 0 50 JJAA CCc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1072270 FMDMOYUEDIVUFK-CYBMUJFWSA-N 451.748 4.665 0 50 JJAA COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1OC 1078623 PRDIAAOAINPWAI-UHFFFAOYSA-N 454.548 4.682 0 50 JJAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)c1 1153919 UIOUSXFKYBMRPX-UHFFFAOYSA-N 483.398 4.554 0 50 JJAA COc1cc(NC(=S)NC(=O)COc2ccc(C)cc2)ccc1NC(=O)c1cc2ccccc2o1 1185773 KGBUETBQRLMYMB-UHFFFAOYSA-N 489.553 4.894 0 50 JJAA O=C(CNC(=O)OCc1ccccc1)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 1776163 RDLLUIGPQHVJSD-UHFFFAOYSA-N 463.873 4.945 0 50 JJAA aggregator CN(c1ccc(C(=O)NCCSCc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 2931288 OXSCXSUEIICCBB-UHFFFAOYSA-N 475.035 4.828 0 50 JJAA Cc1nc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1I 6767146 VMQGYOVPZFZOQZ-VIFPVBQESA-N 451.091 4.707 0 50 JJAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc(-c3ccco3)cc1)CC2 14745209 BDEWOEYINIDKIE-UHFFFAOYSA-N 469.585 4.733 0 50 JJAA Cc1ccc(N[C@@H]2C[C@H](C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(C)cc32)cc1 22033743 NFZNAVOQMKVGDN-YADARESESA-N 453.542 4.878 0 50 JJAA O=C(O)[C@@H]1[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)Nc2ccccc2)[C@]1(Cl)c1ccsc1 245240200 NJKALOUTGVEXPQ-CIEVZJJWSA-N 450.947 4.932 0 50 JJAA O=C(Cn1ccc2ccc(Br)cc21)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775971843 OXPBPAXLFUNCKG-CYWCHRQTSA-N 480.406 4.735 0 50 JJAA COc1cccc(-c2nnc(COC(=O)CSCc3ccc(Br)cc3F)o2)c1 1875353939 LGSSFPDAJJMHPE-UHFFFAOYSA-N 467.316 4.623 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1C(=O)C[C@@H](C(=O)O)C1CCCCC1 2325851940 NPYKOOZKTILQGU-APWZRJJASA-N 455.382 4.984 0 50 JJAA C[C@@H](NC(=O)c1cc(=NCc2ccccc2)[nH]c2ccccc12)c1nc(Cc2ccccc2)no1 2325853533 SMQRMIICRIZFNI-LJQANCHMSA-N 463.541 4.734 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(C)cc2)c1 654634 VOCRQRDVMBIHBN-UHFFFAOYSA-N 490.581 4.999 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F 8583133 SIRCUUWFZXAUFV-UHFFFAOYSA-N 475.339 4.592 0 50 JJAA Cc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 8607568 LFXXXEUGAPQALO-UHFFFAOYSA-N 473.554 4.553 0 50 JJAA Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)c(=O)n(-c2ccccc2)n1C 9303105 QTFNRGWFEYZBFV-AZUAARDMSA-N 496.493 4.594 0 50 JJAA Cn1c2ccccc2c2cc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCCCc3ccncc3)ccc21 11786056 CCOTVWMNHVWBDA-RUZDIDTESA-N 480.612 4.718 0 50 JJAA CC(C)(C)CN1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 11912830 BLBBDHQOHKPOQR-UHFFFAOYSA-N 459.512 4.670 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(OC(F)(F)F)cc1 12156548 CXDFLKOKCHCLSX-MRXNPFEDSA-N 470.875 4.638 0 50 JJAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CC2 12181409 JEHQGQZRSRRYRB-HSZRJFAPSA-N 466.025 4.534 0 50 JJAA O=S(=O)(c1ccc(Cl)s1)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@H]1CCCO1 12191510 YNGHSEQRVLQOTA-OAQYLSRUSA-N 493.050 4.788 0 50 JJAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1 12246504 HKEKBAVULLRQJT-UHFFFAOYSA-N 474.483 4.637 0 50 JJAA COc1ccccc1CCC(=O)N1CCC2(CC1)C[C@@H]2C(=O)Nc1ccc2sc(C)nc2c1 12281648 GGVZPXHNJGFUBU-HXUWFJFHSA-N 463.603 4.813 0 50 JJAA Cc1cc(Cl)ccc1OCC(=O)N[C@H]1CCCC[C@H]1NC(=O)COc1ccc(Cl)cc1C 12445965 DYLGILKKPAEHSS-BGYRXZFFSA-N 479.404 4.612 0 50 JJAA O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(CCc2ccccc2)CC1 13153093 MOCGOOYPJSRPLE-UHFFFAOYSA-N 456.977 4.951 0 50 JJAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4c(F)cccc4Cl)N(c4ccccc4)O[C@H]3C2=O)c1 230055400 GTHLNEAZSXTCLN-BHDDXSALSA-N 452.869 4.539 0 50 JJAA CCN1C(=S)N[C@H]2c3cc(Br)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(C)cc1C 242548100 LCNULEUZETYHOQ-DXIQSLLYSA-N 474.424 4.681 0 50 JJAA O=C(c1[nH]nc2c1CCCC2)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 299780353 PWIPATXEXZCXND-HSZRJFAPSA-N 477.580 4.871 0 50 JJAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)c2c1 918579502 WYKWUFORCKQJQW-MHZLTWQESA-N 450.498 4.517 0 50 JJAA COc1ccccc1[C@@H](CCNC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1ccco1 1776111898 WJMGWABWRRESNV-HXUWFJFHSA-N 497.613 4.749 0 50 JJAA CC[C@@H](Nc1ncccc1S(=O)(=O)NCc1cccc(-n2nc(C)cc2C)c1)c1ccccc1 1875350329 IPIFDDMNLSEFCG-XMMPIXPASA-N 475.618 4.926 0 50 JJAA CC[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc2ccccc12 1080509 CLBLLWINBNFLEZ-JOCHJYFZSA-N 458.587 4.731 0 50 JJAA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc4ccccc4c3)cc2C1=O 1119903 DVBCIJRINNJBKW-UHFFFAOYSA-N 465.461 4.689 0 50 JJAA COc1ccc([C@@H]2OC(=O)N(CCc3ccc(Cl)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1427213 YRXSDWKGAOBCIU-UKILVPOCSA-N 453.922 4.939 0 50 JJAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccc(Br)cc2)n1C 2862010 PLQJFGLCABEKCN-UHFFFAOYSA-N 476.396 4.839 0 50 JJAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2879425 RNLKJTHYLHMIDD-UHFFFAOYSA-N 498.004 4.653 0 50 JJAA O=S(=O)(Nc1ccccc1F)c1cccc2c(S(=O)(=O)Nc3ccccc3F)cccc12 2980799 ILQXLFSZLTTWQI-UHFFFAOYSA-N 474.510 4.720 0 50 JJAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C 2992706 ZMAMERHFOWWYAT-UHFFFAOYSA-N 450.636 4.717 0 50 JJAA O=C(c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1)N1CCc2ccccc2C1 12185531 PURDRXWALZXWIH-UHFFFAOYSA-N 456.542 4.708 0 50 JJAA Cn1c(CCNC2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)nc2ccccc21 12245401 XUMYAWNVTZXMPT-UHFFFAOYSA-N 471.580 4.766 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccc4c(c3)CCO4)CC2)N1CCc1ccccc1 14752830 KXCMDQHPZYBBAQ-UHFFFAOYSA-N 495.623 4.663 0 50 JJAA O=C(N[C@@H](c1ccccc1)c1ccco1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14976712 OQBGOPGGBZISNF-VWLOTQADSA-N 473.573 4.702 0 50 JJAA COCc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3-c3cccc(OC)c3)CC2)o1 14986696 QDSLKMIWIFCJFQ-XMMPIXPASA-N 498.649 4.666 0 50 JJAA CN1CCC2(CC1)C[C@H](NC(=O)c1ccc3c(c1)C[C@H](c1ccccc1)OC3=O)c1ccccc1O2 917368964 KIRNLZIVGXDNNW-AHKZPQOWSA-N 482.580 4.859 0 50 JJAA O=C(CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1)N[C@H]1CCOc2ccccc21 1875253374 GMCHDAXTZXRNOS-QHCPKHFHSA-N 484.581 4.857 0 50 JJAA COc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 1142655 UUGQIXBBWXPOCX-UHFFFAOYSA-N 469.375 4.837 0 50 JJAA CC(=O)Nc1ccc(OC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1 1188354 DKVLYXOVCNKERL-UHFFFAOYSA-N 453.292 4.879 0 50 JJAA COc1ccc(C(=O)Nc2nnc(SCC(=O)c3ccc(Br)cc3)s2)cc1OC 2836773 CLQONWGXRFKWGK-UHFFFAOYSA-N 494.392 4.545 0 50 JJAA Nc1nnc(S[C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)s1 2843260 VYECXKANTGQYKH-QZTJIDSGSA-N 475.020 4.794 0 50 JJAA O=C(CSc1nc(O)cc(-c2ccccc2)n1)Nc1nnc(SCc2ccccc2)s1 2871387 HFROQAUHEFQODK-UHFFFAOYSA-N 467.601 4.724 0 50 JJAA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1 2979063 QXPRGCLTGYCSRP-UHFFFAOYSA-N 480.391 4.927 0 50 JJAA O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 9190435 RSTYOYUOUIFZFG-UHFFFAOYSA-N 467.348 4.708 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1C1Cc2ccccc2C1 11785179 KZJWWSQIPPFRQA-BVAGGSTKSA-N 498.652 4.590 0 50 JJAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 12099297 QAJBTWNDBAJPJL-HHHXNRCGSA-N 495.627 4.988 0 50 JJAA O=C(c1ccc(N2CCC(NCC3(c4ccccc4)CCCCC3)CC2)cc1)N1CCC[C@@H](O)C1 12151972 YMVFNWUUUZIRJQ-MUUNZHRXSA-N 475.677 4.744 0 50 JJAA CC(=O)Nc1cc(C(=O)NCc2csc(-c3ccccc3)n2)cc2ncn(CCc3ccccn3)c12 12154359 HWBYWSQEAODAIH-UHFFFAOYSA-N 496.596 4.686 0 50 JJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ccncc5)c4O3)cc2)c1 12212808 LXTKAQGCJMSMQP-DEOSSOPVSA-N 494.547 4.730 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)O3)c1 12453961 ZHNXPURKNAFATD-OXQOHEQNSA-N 469.969 4.518 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(OC)cc3)cc12 14535662 BJVGMLLVHNGVON-DYESRHJHSA-N 494.592 4.607 0 50 JJAA CCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)CC1 14888531 BRDQYENNBKFLQU-QFIPXVFZSA-N 494.632 4.893 0 50 JJAA O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 15767446 UCIJQGCLKXWEOW-VCCUMRARSA-N 451.320 4.686 0 50 JJAA COCc1c(C(=O)N2CCCC[C@@H]2c2cccnc2)cnn1-c1ncc(C)c(-c2cccs2)n1 20451152 ZAQLXXSBXHVHLG-HXUWFJFHSA-N 474.590 4.608 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)c(CCc2ccccc2)n1Cc1ccccn1 104419077 CIDCSWJQEJHREM-BFLUCZKCSA-N 479.624 4.717 0 50 JJAA Clc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 169758323 ABAOJIYDCPPARW-INIZCTEOSA-N 458.703 4.683 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@@H]54)[C@@H]23)cc1 245236912 WRVGMBLWXWIJJY-LCERPBOYSA-N 492.597 4.562 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N3CCN(C4CCCCC4)CC3)c2C2CC2)nc1-c1cccs1 299774108 GOTOIZRJOXDVLS-UHFFFAOYSA-N 476.650 4.667 0 50 JJAA COc1ccc(C)c(Nc2nc3cc(OC)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 334163488 UXJJXIALQHTYHJ-UHFFFAOYSA-N 484.965 5.153 0 50 JJAA COc1ccc(-c2cc(NC(=O)c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)no3)ncn2)cc1 1875356190 IOGXBZNQARHSFZ-UHFFFAOYSA-N 479.537 4.507 0 50 JJAA O=C(NCc1ccc(CN2CCCC2)cc1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325850154 NQDJKNMROYLBEA-UHFFFAOYSA-N 463.969 4.905 0 50 JJAA O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1cc(Cl)ccc1Cl 1161866 FZDDVZZXAZUWIZ-UHFFFAOYSA-N 475.191 4.983 0 50 JJAA aggregator O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCN(c2ncccn2)CC1 2861699 WSTGEWSEOMRKLU-UHFFFAOYSA-N 472.552 4.716 0 50 JJAA CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)cc(OC)c2OCc2ccccc2)NC(=O)N1 8672142 ZRUSVDTZDDUDGN-NRFANRHFSA-N 458.942 4.899 0 50 JJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@@H](c1ccccn1)C(F)(F)F 11912475 BTCOZDLZCFQINP-BJKOFHAPSA-N 455.480 4.626 0 50 JJAA Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)c3cccc(N4CCCC4=O)c3)c(N(C)C)nc12 11995387 DZUDMUFTMCQCJA-RUZDIDTESA-N 486.616 4.557 0 50 JJAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N4CCC[C@@H](C(=O)CC(C)C)C4)c3)c2)c1 12244409 HBCZMJLFXWPRCH-XMMPIXPASA-N 486.616 4.829 0 50 JJAA CCc1c(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c(=O)cc(C)n1CCN1CCCCC1 12330773 QAPHYKWNFFPTAY-AREMUKBSSA-N 471.645 4.919 0 50 JJAA Cc1ccc2nc(N3CCC(C(=O)N4CCC[C@@H](COc5ccc(F)cc5)C4)CC3)nc(C)c2c1 14881821 XPZWWTDQTKDQKI-OAQYLSRUSA-N 476.596 4.920 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 15000422 FNBICCPKJRTWIH-AREMUKBSSA-N 484.625 4.927 0 50 JJAA O=C(NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 15721698 JEFQVIBFPUQDGA-VWLOTQADSA-N 488.540 4.685 0 50 JJAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(Br)o1)C(Cl)(Cl)Cl 19800298 XEQPAVFAWVHMRS-CYBMUJFWSA-N 485.618 4.763 0 50 JJAA CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 19892058 AXUUHIMZRUEWRE-QDSKXPNFSA-N 468.594 4.602 0 50 JJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc1OC 22017537 ZARFRRIDACZFIE-SQJMNOBHSA-N 475.614 4.961 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 22185073 NZJMJYHYTWQSQE-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)C1 116493926 CIEPYYOXNIKYGH-WOJBJXKFSA-N 477.540 4.526 0 50 JJAA COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)cc1 169758369 DBRAETWPQYWYMO-DEOSSOPVSA-N 481.512 4.854 0 50 JJAA O=C1[C@H]2[C@H](C(=O)N1OCc1ccccc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088279 WDNHJDHBYJNFBD-FVCGPZGOSA-N 475.970 4.565 0 50 JJAA COc1cc(/C=C\C(N)=O)cc(I)c1OCc1c(Cl)cccc1Cl 1776111113 ASSNHZZMQHUYOL-WAYWQWQTSA-N 478.113 4.684 0 50 JJAA C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc2ccccc12 1875253578 BLDPKFWSGHQOCS-GOSISDBHSA-N 488.565 4.903 0 50 JJAA O=C(N=c1cc(-c2ccc(Cl)cc2Cl)[nH][nH]1)[C@@H]1C[C@@]12CCN(C(=O)OCc1ccccc1)C2 2325875697 ZRPRRLBSASNVCK-MHECFPHRSA-N 485.371 4.793 0 50 JJAA CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 795686 MBCUPYJIROZRHE-UHFFFAOYSA-N 470.569 4.873 0 50 JJAA O=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827052 OZILAYRVOJXYOY-UHFFFAOYSA-N 482.285 4.564 0 50 JJAA Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1C 1064644 GXJIPOMPXNEBPR-UHFFFAOYSA-N 475.412 4.813 0 50 JJAA Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 1751755 VSJKEXXDZDKRIB-OAHLLOKOSA-N 495.528 4.748 0 50 JJAA biogenic CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 2853680 ZVGVYJUTXSDNQJ-UHFFFAOYSA-N 450.894 4.837 0 50 JJAA CC(C)(C)SCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 2872167 GKUAYCPCPYYLIW-UHFFFAOYSA-N 475.463 4.837 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)c2ccc4cc[nH]c4c2)CC3)c1 12029334 JWGLTMXEKFNGLV-VWLOTQADSA-N 498.631 4.592 0 50 JJAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)c3cccnc3C)C2)n1 12040185 DPOVGSDYQFWKIR-FQEVSTJZSA-N 478.618 4.614 0 50 JJAA CC(=C\c1ccccc1)/C=C1/SC(=O)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O 12342791 HYABHBCDDMHYGJ-MJOZVEEZSA-N 450.516 4.786 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3c(F)cccc3Cl)CC2)N1Cc1ccccc1 14534834 ZSVMKPUCMVFDKD-UHFFFAOYSA-N 492.982 4.873 0 50 JJAA COc1ccc(CC(=O)NC[C@@H]2Cc3c(F)ccc(-c4ccc(C(=O)C5CC5)cc4)c3O2)cc1OC 14882282 DBVNCAZDEYFBKZ-NRFANRHFSA-N 489.543 4.765 0 50 JJAA COc1cccc(CN2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)c1 14888999 JATDHFXNTMUPED-NDEPHWFRSA-N 479.596 4.522 0 50 JJAA CCOC(=O)C1=C(N)Oc2ccc3cc(Br)ccc3c2[C@H]1c1ccc(OC)cc1 135784907 VEAUNDNGZCGFLP-LJQANCHMSA-N 454.320 4.869 0 50 JJAA COc1ccc([C@@H](CC(=O)NCc2nc3ccc(F)cc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111851 SZGGSIKSFCWHPS-OAQYLSRUSA-N 470.504 4.803 0 50 JJAA Cc1cncc(CC(=O)N2CCC[C@H]([C@H]3CCN(C(=O)c4cc(-c5ccccc5)co4)C3)C2)c1 1875360640 KDHLNJZFKCRVPP-ZEQRLZLVSA-N 457.574 4.593 0 50 JJAA COCC[C@H](Cc1cccc(Br)c1)C(=O)N[C@H](C(=O)O)c1cccc(-c2ccncc2)c1 2325876123 LBKSEAFTZQQAPW-GGAORHGYSA-N 497.389 4.648 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(COc2ccc3c(c2)CCC3)cc1 648120 IGHUFMLUTRSZJO-UHFFFAOYSA-N 476.598 4.791 0 50 JJAA CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)N(C)C1=S 1114575 XKQZLHGCHAAJRI-YVLHZVERSA-N 479.371 4.596 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cc(C(F)(F)F)ccc1Cl 1149744 RMKRSUYIAMMLII-UHFFFAOYSA-N 485.709 4.526 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N(C(=O)Cc2ccccc2)[C@H]1c1ccc(OC2CCCC2)cc1 1432397 RAKDYRSCQZGGMK-VWLOTQADSA-N 462.546 4.681 0 50 JJAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cc3ccccc3oc2=O)cc1 1772168 MQPYFIIVCDWRDV-UHFFFAOYSA-N 480.520 4.825 0 50 JJAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 2876548 URLYUKNLTDJPHU-NVXWUHKLSA-N 489.523 4.835 0 50 JJAA CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(SC)cc1 2880041 HDKCCMRACAGVIJ-IBGZPJMESA-N 484.643 4.880 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc(C(F)(F)F)cc1 2891125 DKUXYXMQZDDAQY-UHFFFAOYSA-N 490.931 4.987 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)c(C)c2)cc1 2985713 RAVWZHHIRQOTHN-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 11882075 BMBSSJPAXUWVBG-SSEXGKCCSA-N 485.672 4.988 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ncn(Cc4c(Cl)cccc4Cl)n3)sc21 20616186 MAVPPWOUHKEPHG-UHFFFAOYSA-N 475.283 4.853 0 50 JJAA CCOc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccco3)C[C@@H]21 169685690 DDARNHTVXRIIPA-BVZFJXPGSA-N 450.491 4.946 0 50 JJAA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)CN1C 230100262 UVEAYEIWIGNDLI-CODAWKSHSA-N 452.963 4.786 0 50 JJAA CCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 238923906 QFMXHRPHCKNYAS-XGAFWQRZSA-N 463.530 4.994 0 50 JJAA Cc1ccc(C(=O)NC(=S)Nc2ncccc2OC(=S)NC(=O)c2ccc(C)c(C)c2)cc1C 334160741 LIMNICZBCHAQJV-UHFFFAOYSA-N 492.626 4.536 0 50 JJAA Cc1cc(Br)c(Cl)cc1S(=O)(=O)NC[C@H](O)c1cccc2ccccc12 1464055928 MROXJYIYKAKYDS-SFHVURJKSA-N 454.773 4.576 0 50 JJAA C[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1 1875335308 BAIUSXWZPCAIOZ-KNQAVFIVSA-N 452.668 4.679 0 50 JJAA CC[C@H]1Oc2cc([C@H](C)NCc3nc(-c4cc(Br)cs4)no3)ccc2NC1=O 2325860740 RIJOEYPQKMHGHV-IINYFYTJSA-N 463.357 4.521 0 50 JJAA COC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 721283 HPVGIGUZMWKFIY-UHFFFAOYSA-N 495.445 4.861 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccccc2)cc1 813115 IIQWRFLUCGEIHB-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1078467 XHZDDJONUGVSPK-UHFFFAOYSA-N 462.930 4.712 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(C3CC3)C(=S)N2CCc2ccc(Cl)cc2Cl)cc1 1125701 VMKSAITYTBLTAC-HXUWFJFHSA-N 492.428 4.533 0 50 JJAA Cn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1cc(Br)cs1 2793610 RVKFAZRUIRKOJY-UHFFFAOYSA-N 475.340 4.638 0 50 JJAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCC(Oc2ccc(F)cc2)CC1 12001511 OBEBBLNJQFSJCI-UHFFFAOYSA-N 451.542 4.777 0 50 JJAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 12244730 VYSRNQHBFXNAOP-JOCHJYFZSA-N 488.531 4.930 0 50 JJAA O=C(c1ccc(N2CCC(NC[C@H]3OCCc4ccccc43)CC2)cc1)N1CCc2ccccc2C1 12456809 WNMQDECQKCGGHI-SSEXGKCCSA-N 481.640 4.758 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(C[C@H]1CC=CCC1)CC2 14537566 DGLXHOKHFYVWSG-QHCPKHFHSA-N 475.633 4.831 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@H]1CCCO1 14744216 HBRJXYRWMGTHCQ-XPBVWTEKSA-N 462.550 4.632 0 50 JJAA CCOC(=O)N1CCC(N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)CC1 14987187 QBMXVVNNYCWHOA-VWLOTQADSA-N 483.678 4.764 0 50 JJAA CCOc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 16115673 QCQNJIZFGBQMHC-UHFFFAOYSA-N 450.988 4.701 0 50 JJAA Cc1sc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C(N)=O)c1C 20343157 LMWPBACFRGFXPT-UHFFFAOYSA-N 459.527 4.703 0 50 JJAA CC(C)c1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 20387353 YSCCHEZMDJLKAG-UXBLZVDNSA-N 482.588 4.517 0 50 JJAA O=C(Nc1ccc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)cc1)c1ccccc1F 22917682 POYBZWCHXXEDAW-UHFFFAOYSA-N 494.655 4.672 0 50 JJAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1)Cc1nccs1 55227311 CQFOTCDOZUMILY-OAQYLSRUSA-N 455.649 4.697 0 50 JJAA O=C(Nc1ccc(N2CCC(NC34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)cc1)c1ccccc1F 102472198 FTEOOGPBJTXOIY-YVXWMLCYSA-N 463.597 4.720 0 50 JJAA CCCC1(CCC)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)C1=O 207724200 PCBMUJXAKKTSGD-ORWCDRFYSA-N 492.576 4.886 0 50 JJAA O=c1c(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc(-c3ccc(Cl)cc3Cl)nn12 254290427 JWYNRWZJDZSBET-UHFFFAOYSA-N 485.308 4.841 0 50 JJAA O=S(=O)(c1cc(Br)cc(C(F)(F)F)c1)N1CCN(c2ccccc2Cl)CC1 1875342382 OVQLEVARTYSHGX-UHFFFAOYSA-N 483.737 4.632 0 50 JJAA CCc1c(O)nc(SCc2csc(COC(C)(C)C)n2)n(-c2ccccc2OC)c1=O 2325853108 DHEJDKRFJIKORW-UHFFFAOYSA-N 461.609 4.573 0 50 JJAA COC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1)c1ccccc1 2325861979 DZYPYIWMISRKGN-HHHXNRCGSA-N 463.541 4.659 0 50 JJAA COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(Cl)c2)cc1OC 647436 GKCCHBXDGOKXEO-UHFFFAOYSA-N 472.877 4.813 0 50 JJAA biogenic CCOc1cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)ccc1OC 1159571 XLNMSJAEGMZFQI-GOSISDBHSA-N 475.368 4.933 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nc3ccccc3c2=O)cc1 1261461 PRXWHQAIIZUEJC-UHFFFAOYSA-N 476.554 4.777 0 50 JJAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 2840973 PLQXHZUQOCIEGH-UHFFFAOYSA-N 459.984 4.871 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2cc(C)ccc2C)cc1 2979669 ZTXSGHYGMAIHHN-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 9261342 HTLIKNOKQBGXNX-UHFFFAOYSA-N 495.388 4.563 0 50 JJAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2cccs2)C3=O)C1 12338252 FYTTVGVBAPGMIF-ZWKOTPCHSA-N 453.608 4.580 0 50 JJAA CCCCN(CCCC)c1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20418604 WYUKDSMDFAASAF-UHFFFAOYSA-N 484.670 4.729 0 50 JJAA COc1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)C1 225515682 NEPNUJXZDWLZPH-OAQYLSRUSA-N 478.599 4.720 0 50 JJAA O=C(Nc1cc(-c2ccccc2)on1)N[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O 1200463055 MPITVFMJFNZDNP-GOSISDBHSA-N 458.440 4.673 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 953617 NICKIQAHRMSQHK-CQSZACIVSA-N 455.169 4.892 0 50 JJAA CCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 1130957 PDYIHBVLKZNKQC-UHFFFAOYSA-N 472.614 4.860 0 50 JJAA COc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1 1171215 NJGRFTOTLUSHFJ-UHFFFAOYSA-N 475.526 4.829 0 50 JJAA COc1ccc([C@H]2OC(=O)N(CCc3ccc(Cl)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1427212 YRXSDWKGAOBCIU-NOZRDPDXSA-N 453.922 4.939 0 50 JJAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@@H]1c1ccccc1C(F)(F)F 1427423 LJMYCFABCAJYIO-LJQANCHMSA-N 450.482 4.977 0 50 JJAA CC(C)C[C@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2814227 IAOADSKBECUIOS-XMMPIXPASA-N 455.510 4.790 0 50 JJAA Cc1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)ccc1Br 2980836 SQLWAHBGNRHCQZ-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1C(=O)C12CC3CC(CC(C3)C1)C2 8867242 IHFIGTFDWRKXHD-CHYBTZLKSA-N 454.570 4.625 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1nnc(-c2ccccc2)s1 9237728 PVRPBMCVPGAPHD-UHFFFAOYSA-N 471.567 4.635 0 50 JJAA COc1ccc2cc(CN(Cc3ccco3)C(=O)[C@H]3CCCO3)c(N3CCCCCC3)nc2c1 11998096 NZGRGMCXBUAPIR-RUZDIDTESA-N 463.578 4.925 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCc3ccc(Cl)cc3)c21 12247541 MUKUDNGUUIUSFS-UHFFFAOYSA-N 468.985 4.785 0 50 JJAA Cc1ccn(CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)n1 12451698 UHLXEIAOGKAVPJ-MHZLTWQESA-N 484.644 4.549 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](C(=O)CCc3ccccc3)C2)(Cc2ccc(Cl)cc2)N1 12470876 SJSUQOVHRDWXOG-NEKDWFFYSA-N 481.036 4.752 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 14987827 UPJWVSLMDASQML-IDISGSTGSA-N 484.637 4.837 0 50 JJAA Cc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 136674126 VKYXMNCRTLYYSF-ZBLYBZFDSA-N 498.645 4.688 0 50 JJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 263618035 QYGBMYZSBMSFFM-SFHVURJKSA-N 453.296 4.643 0 50 JJAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(Cc1ccc(-c3ccccc3)cc1)C2 299760624 PWTWUQFZIMOUDK-UHFFFAOYSA-N 495.652 4.814 0 50 JJAA O=C(Nc1ccc(F)cc1)[C@@H]1CCc2ccccc2N1C(=O)c1nc(C2CC2)n(-c2ccccc2)n1 1321437310 HTXKLGOBDJNJRA-DEOSSOPVSA-N 481.531 4.884 0 50 JJAA COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1CC[C@H](C)C2 729999 QVZQCRYXGOFPJG-JTQLQIEISA-N 498.395 4.700 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3N2)cc1 1067663 OWARMSOLIQKIFC-ZBFHGGJFSA-N 451.836 4.853 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1087587 PCZHEPRXIHOEPR-NRFANRHFSA-N 497.418 4.658 0 50 JJAA COc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccccc1Cl 1108534 SVOCSNRSYJMMLJ-UHFFFAOYSA-N 455.765 4.688 0 50 JJAA O=C(Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1)c1ccc(Br)cc1 1116219 DEOLMOSOYBGZKM-UHFFFAOYSA-N 465.347 4.769 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3n2)cc1 1171064 SMSAFCIHUQOSGF-UHFFFAOYSA-N 475.574 4.733 0 50 JJAA CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 2838303 LKNFVCTZMMUXFR-IBGZPJMESA-N 452.576 4.867 0 50 JJAA CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 2841075 QXRYWAATIMLZFC-QFIPXVFZSA-N 479.650 4.852 0 50 JJAA CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 5950100 DWRQLGAKHNPGPB-UHFFFAOYSA-N 486.641 4.647 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1c(F)cccc1F)CC2 12206862 PFWXLGJZZRUCRY-FTJBHMTQSA-N 482.596 4.989 0 50 JJAA C[C@H](CN1CCCCC1)NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12 12383489 HZSSVFWHQZPVCS-MRXNPFEDSA-N 453.384 4.664 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)[C@@H](C(F)F)C[C@@H](C)N2 13123577 UTJWJVHHTSYIMY-RFAUZJTJSA-N 484.338 4.709 0 50 JJAA CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)N2CCCCC2)cc1 13814089 AVOZMDVRFMJZOA-MZBJOSPHSA-N 496.401 4.916 0 50 JJAA CC[C@H](C)n1cc(C(=O)NCc2cc3ccccc3s2)c(=O)c(C(=O)N2CCCCCC2)c1 14993325 QXGQPLQKQNGMOE-SFHVURJKSA-N 465.619 4.980 0 50 JJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)cc1 15768473 IJZOKARWGGOXEO-FYJGNVAPSA-N 492.915 4.655 0 50 JJAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169296172 JDAGGLNVGHBHEU-QCFAMHMHSA-N 465.527 4.562 0 50 JJAA COc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3cnc4ccccc4n3)C2)cc1 225510300 JNFBOPKGPQJIPU-VWLOTQADSA-N 453.571 4.864 0 50 JJAA Cc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239259340 ZATXHPXIFNMCCP-UALGEBADSA-N 477.358 4.567 0 50 JJAA O=C(O)[C@@H]1[C@@H]2c3ccccc3C=CN2[C@H](C(=O)Nc2ccccc2)[C@@]1(Cl)c1ccsc1 245240202 NJKALOUTGVEXPQ-VMIIQTFKSA-N 450.947 4.932 0 50 JJAA C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 248069237 ALZPDJDXIYQUHV-XLIONFOSSA-N 451.592 4.814 0 50 JJAA C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1 1875387089 NQZPCTWJLLTANT-HSZRJFAPSA-N 484.959 4.779 0 50 JJAA NC(=O)c1cccc(Oc2ccc(NC(=O)c3cccc(Nc4nccc(C(F)(F)F)n4)c3)cn2)c1 2325770835 MDQCZBNCCKMIAW-UHFFFAOYSA-N 494.433 4.778 0 50 JJAA O=C(Nc1ccc(Br)cc1F)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1 630905 WXLOCEOEPLZVNH-UHFFFAOYSA-N 497.773 4.972 0 50 JJAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)cc1Br 822149 JZRNHZSYWLCCDG-UHFFFAOYSA-N 468.369 4.677 0 50 JJAA Cc1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2Cc2ccccc2)cc1C 1124938 MNPFLUABRRZMME-UHFFFAOYSA-N 472.614 4.931 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 1133323 CWNZDIIORJKFSH-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 1142341 NBUPXAQRJVHNIV-UHFFFAOYSA-N 469.497 4.723 0 50 JJAA COc1cccc(-n2c(/C=C/c3ccccn3)nc3ccc(I)cc3c2=O)c1 9466124 CBAURIJPZJICKQ-PKNBQFBNSA-N 481.293 4.564 0 50 JJAA Cc1ccsc1C(=O)N(Cc1ccc(OCCCc2cccnc2)cc1)[C@H]1CCCCNC1=O 11786397 METOQQHXJCCUGH-DEOSSOPVSA-N 477.630 4.774 0 50 JJAA O=C(c1cnn2cccnc12)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12049191 VEBMXPMQXAIGRB-NDEPHWFRSA-N 490.563 4.630 0 50 JJAA Cc1ccc([C@@H](NC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c2ccncc2)cc1 12218230 AWUCYPVIJMWZKH-HHHXNRCGSA-N 498.627 4.812 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)[C@@H](C(F)F)C[C@H](C)N2 13123578 UTJWJVHHTSYIMY-BJOHPYRUSA-N 484.338 4.709 0 50 JJAA Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c1 17163165 FMMBELQFEUETKE-UHFFFAOYSA-N 474.586 4.678 0 50 JJAA COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc(OC)c1OC 25583118 FKKNOBIXNKMMDE-NIYFSFCBSA-N 460.486 4.683 0 50 JJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)[C@@H]4CCOC(C)(C)C4)c3)CC2)c1C 55042198 FEXHSILWBMMGFT-AREMUKBSSA-N 493.692 4.716 0 50 JJAA CC(C)C[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2[nH]1 218342452 YBLKHOBELJMSMJ-NRFANRHFSA-N 475.014 4.664 0 50 JJAA CCN1CCN(C(=O)c2ccc(N3CCC(N[C@H](c4ccncc4)c4ccccc4C)CC3)cc2)CC1 299784051 WHTOLAPCADRDIE-SSEXGKCCSA-N 497.687 4.516 0 50 JJAA COc1ccc(CCNc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1OC 1052883 AVTRECUKSRVRAB-UHFFFAOYSA-N 472.494 4.578 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1OC 1213562 UROLSLRWSYCFDU-GHTZIAJQSA-N 474.483 4.533 0 50 JJAA CCCCOC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c1 2106664 WSTBUVNZBWBRFO-UHFFFAOYSA-N 478.419 4.972 0 50 JJAA biogenic Cc1cc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)ccc1Br 2874821 IHXHHRCIKMBAAL-UHFFFAOYSA-N 473.392 4.829 0 50 JJAA COc1cc(C2=N/C(=C/c3ccccc3OC(=O)/C=C/c3ccccc3)C(=O)O2)cc(OC)c1OC 2982625 LVMWKEKCJIJZBX-KMMVFWCYSA-N 485.492 4.676 0 50 JJAA COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1Br 2986316 PNGKFIYPEPODNE-UHFFFAOYSA-N 485.252 4.976 0 50 JJAA CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc(C)c(C(C)=O)s2)c1=O 8613965 WIAIWWYVNFGRAM-UHFFFAOYSA-N 458.543 4.817 0 50 JJAA Cn1c(=O)c2c(nc(SCc3cccc4ccccc34)n2Cc2ccccc2Cl)n(C)c1=O 10104995 JLMUXRNOMVUKHO-UHFFFAOYSA-N 476.989 4.581 0 50 JJAA O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCCC[C@H]1c1cccnc1)C2 11881260 XJEIIGFAGWWEJS-CTNGQTDRSA-N 480.634 4.946 0 50 JJAA CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14733549 KRUUNDGBYKMXFA-UHFFFAOYSA-N 470.598 4.878 0 50 JJAA O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccccc3Cl)nn12 19800495 YSIIBPCYIMFJMH-DEDYPNTBSA-N 487.997 4.933 0 50 JJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NC2Cc3ccccc3C2)CN1Cc1cccc(Cl)c1 206081251 GLPOUFBKJOPTGQ-XCZPVHLTSA-N 492.038 4.538 0 50 JJAA O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 239403240 RQYZZNJIVIAOTB-SETSBSEESA-N 497.595 4.632 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C[C@H](C)c3ccc(C(C)C)cc3)cc2)n1 1460624365 DKDDTOXTNDPXQH-KRWDZBQOSA-N 452.580 4.842 0 50 JJAA Cc1cc(C(=O)NCc2ccco2)ccc1NC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 1875258543 NNPNKACITSTFAA-VWLOTQADSA-N 485.506 4.911 0 50 JJAA CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n1)OCO2 1067950 YBJGHOVRLGMJQE-UHFFFAOYSA-N 482.418 4.907 0 50 JJAA CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 1069052 IZTKKDKQCGIVSM-UHFFFAOYSA-N 451.939 4.599 0 50 JJAA Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)Nc4nccs4)cc2)C3=O)cc1 1099265 ZEEPBUPXVCDQMC-UHFFFAOYSA-N 491.550 4.845 0 50 JJAA COc1ccc(OCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 1164694 DEJDIEVCWSCOHA-UHFFFAOYSA-N 451.320 4.914 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c(C)c1 1170663 XNKOYKFLPUFSCI-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)=O)cc2)c2ccc(C)cc2)cc1 1204539 QGMJTPIQHNCDPY-UHFFFAOYSA-N 468.600 4.754 0 50 JJAA CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 2854561 VJPSIMVPVFCEFO-UHFFFAOYSA-N 493.629 4.662 0 50 JJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccccc1 3130912 UJFKIUGNHHMDQZ-UHFFFAOYSA-N 455.337 4.937 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c12 11789474 LXTHUNZZRGBOLR-DEOSSOPVSA-N 489.620 4.653 0 50 JJAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14752766 FRLKHNSJYNXLEQ-UYAOXDASSA-N 478.593 4.641 0 50 JJAA O=C(N[C@H](c1ccccc1)c1ccco1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14976715 OQBGOPGGBZISNF-RUZDIDTESA-N 473.573 4.702 0 50 JJAA CCC[C@@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 16448533 QRCXKDCXSDQGKQ-HXUWFJFHSA-N 452.576 4.979 0 50 JJAA COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(Br)cc1 16511570 NRWSAQFFYGIQFA-HKWRFOASSA-N 451.320 4.867 0 50 JJAA COc1cc(CC(=O)NC[C@H]2Cc3cc(-c4ccc(SC)cc4)ccc3O2)cc(OC)c1OC 19759005 UXJMLMRTSOETAO-OAQYLSRUSA-N 479.598 4.764 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3cscn3)ccc2c1NC(=O)C1(c2ccccc2)CC1 55252414 NNVNWAAMRPECPB-UHFFFAOYSA-N 492.626 4.842 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 239105298 IERSZMVRBVXEEG-UJOKNYQISA-N 459.373 4.544 0 50 JJAA COc1cccc2ccc(CN3CCC4(CC3)c3ccccc3[C@@H](NC(=O)C(C)C)[C@@H]4OC)nc12 299758597 JTIBIMZCBCEZNU-SXOMAYOGSA-N 473.617 4.619 0 50 JJAA COc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2C)c(OC)c1 408525649 NWUCPESDBHGOMJ-QFIPXVFZSA-N 496.585 4.569 0 50 JJAA CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)nc2O)c2c[nH]c3ccccc23)cc1 826890205 JPYXYRUAIJVPNF-LJQANCHMSA-N 468.479 4.915 0 50 JJAA COc1cccc(-c2nc(CC(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)cs2)c1 1775971834 ONOWMMXDKSBAQI-HSZRJFAPSA-N 497.620 4.917 0 50 JJAA CCOC(=O)c1ccc(N2CCCN(C(=O)N[C@H](Cc3ccc(F)cc3)c3ccccc3)CC2)nc1 1875254160 JNGSYXWPOUEOAG-RUZDIDTESA-N 490.579 4.603 0 50 JJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Br)cc3Cl)CC2)cc1 1875322772 HLUUQSYDAFTLPR-UHFFFAOYSA-N 464.212 4.575 0 50 JJAA CN1CCC(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)CC1 1875333198 HVQVFBLPBXIQIA-UHFFFAOYSA-N 492.487 4.515 0 50 JJAA O=C([C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCc2c(Br)cccc2C1 1875347460 VBJUZVJNWWIRJQ-IBGZPJMESA-N 482.205 4.945 0 50 JJAA O=C(O)[C@@H](CNC(=O)C1(Sc2ccc(Br)cc2)CC1)Cc1ccc(Cl)cc1 2325877159 KZGNBTVYISVWRP-CQSZACIVSA-N 468.800 4.787 0 50 JJAA COc1ccc(C(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(OC)cc2OC)cc1 643984 MJPXURBRIHAVEI-UHFFFAOYSA-N 491.569 4.847 0 50 JJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Br)cc1 1165481 ZTCKAFMGJAGBGG-UHFFFAOYSA-N 466.364 4.823 0 50 JJAA CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1170993 NYMRQHFXKISZKZ-SFHVURJKSA-N 488.824 4.584 0 50 JJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 1186912 WBXYXLFJILQLHN-UHFFFAOYSA-N 481.545 4.600 0 50 JJAA O=S(=O)(Oc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 1794475 VQDYSFXMFOZDHS-UHFFFAOYSA-N 459.328 4.529 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccc(COc3ccccc3Br)cc2)cc(C(=O)OC)c1 2760992 WXFGURSEMSWZMB-UHFFFAOYSA-N 498.329 4.854 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccc(-c4cccc(Cl)c4)o3)CC2)O1)c1cccnc1 11838593 VFINPSFSRJPKMD-JOCHJYFZSA-N 465.981 4.939 0 50 JJAA Cc1cc(CN(C)C(=O)c2sc3ncnc(NCC4(c5ccccc5)CCOCC4)c3c2C)on1 12450345 BSVXXGLCDYOTCK-UHFFFAOYSA-N 491.617 4.729 0 50 JJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)c1 14889426 FINFSQYUSNBNKW-QHCPKHFHSA-N 454.574 4.907 0 50 JJAA C/C=C(\C)C(=O)N1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 14990785 AUZOFHMVLMGCIV-IJUHEHPCSA-N 489.597 4.749 0 50 JJAA COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1OC(C)C 15012806 PUMBBWMECOGAJY-UDWIEESQSA-N 454.548 4.774 0 50 JJAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N[C@H]3CCCc4ccccc43)c21 15067136 RXDRTMUYAVBXLS-QHCPKHFHSA-N 483.572 4.511 0 50 JJAA Cc1ccc(S(=O)(=O)N2/C(=C\COc3ccccc3)[C@H](N3CCOCC3)c3ccccc32)cc1 104005267 MDAWQNGWSXQYHY-WUVWWEORSA-N 476.598 4.540 0 50 JJAA COc1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)c(C(C)(C)C)c1 1875256148 AHVORQIFNZGLOM-KRWDZBQOSA-N 476.495 4.675 0 50 JJAA O=C1c2ccccc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 625645 LFVOAXPHCGOYJJ-UHFFFAOYSA-N 458.473 4.879 0 50 JJAA in-vitro COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1166138 XRSYDRNJXZDSHE-UHFFFAOYSA-N 493.412 4.509 0 50 JJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2cccc(Br)c2)NC(=S)N1 1218729 TVLKCEGVJNRTIO-QGZVFWFLSA-N 450.789 4.842 0 50 JJAA CC(=O)N1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4F)c(N)c3c(C(F)(F)F)c2C1 1432414 RSNNWVYQNUTTCL-UHFFFAOYSA-N 486.878 4.847 0 50 JJAA FC(F)C(F)(F)COCc1cccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1 2800386 IBRBVSWUSSGJTN-UHFFFAOYSA-N 456.403 4.547 0 50 JJAA Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccc(F)cc2)cc1 2858611 FVNZLHHBPIIXEU-UHFFFAOYSA-N 456.930 4.895 0 50 JJAA COc1ccc(CN(C(=O)c2cnn3cccnc23)C2CCCC2)cc1OCc1cccs1 12037267 GMGZNSKPCQHASJ-UHFFFAOYSA-N 462.575 4.963 0 50 JJAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)c2cncs2)C2CC2)OCO4)c1 15004037 OFRBGJZTDPDXHB-UHFFFAOYSA-N 489.553 4.909 0 50 JJAA COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2cc(C)ccc2C)ccc1OCC(F)(F)F 20602570 CDIIFFDJLPZPFA-UHFFFAOYSA-N 497.539 4.691 0 50 JJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc2c1OCCO2 888090111 BXTAXNAOEDMMJD-DEOSSOPVSA-N 487.556 4.927 0 50 JJAA CC[C@@H](C)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 1875281827 ZJHUUXRUEUIOFG-QGZVFWFLSA-N 477.586 4.520 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1CCc1ccccc1 958035 BEMVSDGIZXVTRO-UHFFFAOYSA-N 457.555 4.920 0 50 JJAA COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 1076863 NTRZAQLNRWOPGR-UHFFFAOYSA-N 494.389 4.672 0 50 JJAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1OC 1150717 WVPSPPUZWZTNKZ-GDLZYMKVSA-N 467.521 4.864 0 50 JJAA biogenic,in-vitro Cc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 1209450 CQXDBBSVUAESJZ-UHFFFAOYSA-N 459.365 4.592 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCN(c3nc(N[C@@H](C)c4ccccc4)c4ccccc4n3)CC2)cc1 9891899 PGHKXXVWKLVHJS-NRFANRHFSA-N 487.629 4.622 0 50 JJAA CC(=O)Nc1ccc(CN2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)cc1 11790571 IGDIKIJEQZICOM-UHFFFAOYSA-N 488.607 4.501 0 50 JJAA CC(C)NC(=O)c1ccc(-c2csc3ccccc23)nc1N1CCC(N2CCC[C@H](CO)C2)CC1 12034601 HFMXGNGKSBENAV-FQEVSTJZSA-N 492.689 4.775 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccccc3)cc12 14749974 YPVSKKQVKDTSED-XLIONFOSSA-N 464.566 4.599 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)ccc21 19608289 XOJFOMXZHBKRLY-UHFFFAOYSA-N 457.574 4.790 0 50 JJAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F)N1CCc2c(cnn2-c2ccccc2)C1 726160213 PHUTVGUYLLLFGZ-SQOVJYTMSA-N 490.554 4.509 0 50 JJAA O=C(NCc1ccc2c(c1)OCCN2)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302324 KZHPSMBABSICIF-RUZDIDTESA-N 489.447 4.995 0 50 JJAA O=C(N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1sccc1-c1ccc(F)cc1 1875351505 YPIYOJYKKHBSCP-QGZVFWFLSA-N 453.413 4.879 0 50 JJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(O)c1 1875387171 SCTRRRLFFBAYPJ-SANMLTNESA-N 475.564 4.843 0 50 JJAA Cc1ccc(C(=O)NC[C@H](O)c2cc(Cl)c3c(c2)OCCO3)cc1NC(=O)Nc1ccccc1 2325878390 NTYZSFWFBIRUDQ-NRFANRHFSA-N 481.936 4.527 0 50 JJAA O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)c3ccccc3)c1)C2=O 1135952 VAUFXJITXFACQN-UHFFFAOYSA-N 460.489 4.648 0 50 JJAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 1143828 YCWNHZVYQKQSJU-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1Cl 1153016 ORDFOVOIDUDUQJ-HSZRJFAPSA-N 480.952 4.781 0 50 JJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)cc(Br)c3O)C2=O)cc1 1164593 RPISDNODMZBWLI-CHHVJCJISA-N 481.755 4.792 0 50 JJAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1cc2ccccc2o1 1174903 NBTKYARWBXOEDS-UHFFFAOYSA-N 456.692 4.818 0 50 JJAA O=S(=O)(Nc1ccc(F)cc1)c1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 1196099 NJBUHPINAQYAGA-UHFFFAOYSA-N 460.335 4.766 0 50 JJAA CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)C1=O 8609932 YYHDIOMDSPGDLE-UHFFFAOYSA-N 488.609 4.645 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCc2cccc(F)c2)c1)C(=O)CC1CCCC1 11869711 YYJOMPJQKCJMPT-VWLOTQADSA-N 452.570 4.982 0 50 JJAA O=C(NC1CCCC1)c1cc(NCc2ccc(F)cc2)cc(S(=O)(=O)Nc2ccccc2)c1 14752858 SWANAHJRVQEGTR-UHFFFAOYSA-N 467.566 4.911 0 50 JJAA COc1cccc(-n2c(CNC(=O)c3ccc(C)s3)nnc2SCCc2ccccc2)c1 14994899 RYGIRQSVWWBZLL-UHFFFAOYSA-N 464.616 4.911 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Br)cc3)c(C)c2)cc1 16394032 DSUVUJUXMOGQCL-UHFFFAOYSA-N 489.391 4.884 0 50 JJAA COc1ccc2cc(/C=C3/C(=O)NC(=S)N3C(C)=O)c(Sc3ccc(Cl)cc3)nc2c1 31839368 MLHHRVKZKXYWFZ-GRSHGNNSSA-N 469.975 4.652 0 50 JJAA CCC(CC)[C@H](CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](c2nc(C)c(C)s2)C1)OC 1727156964 DZHZNANKAZHVQE-NJYVYQBISA-N 488.702 4.528 0 50 JJAA O=C(N[C@@H]1CCOc2ccc(-c3ccccc3)cc21)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 1875252355 YQSHYHKPPBXJJI-BKMJKUGQSA-N 480.568 4.722 0 50 JJAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc2c1CCC2 822199 AUUGNKQYVFAJPW-IBGZPJMESA-N 491.824 4.960 0 50 JJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1Cl 2170368 KLQWRJIZQCJRDU-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N[C@H](C)c1ccccc1 2383848 ZUUMKMYUTRFQTN-QGZVFWFLSA-N 457.559 4.601 0 50 JJAA Cc1nn(C[C@@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(C)c1Br 2709681 GPGRGDFKSTXGQG-GOSISDBHSA-N 463.759 4.587 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 2846474 LZRKSZXDIAWRMY-UHFFFAOYSA-N 460.939 4.546 0 50 JJAA Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 9434160 BUMQYQRREJGPTD-QFIPXVFZSA-N 493.003 4.550 0 50 JJAA COc1ccc(NC(=O)CSc2nc(O)cc(CSc3ccc(Cl)cc3)n2)cc1OC 9482098 KHNCOKFJLMEYNO-UHFFFAOYSA-N 477.995 4.876 0 50 JJAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(N4CCCC4)cc3)c(C)c2oc1=O 11865511 IQBQGUXGKNBLJM-UHFFFAOYSA-N 477.557 4.767 0 50 JJAA O=C1N[C@H](CC(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 12191038 QPEITYNVAIRHMX-BKMJKUGQSA-N 489.579 4.786 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)CC(C)C)C3)CCC(=O)N2)c2ccccc12 14878948 BJSUNQDIFDMCAW-PZGXJGMVSA-N 478.633 4.674 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3c2OCO3)CC1 14981079 OXDBPCGRFCAMRX-SANMLTNESA-N 478.612 4.552 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)OCc1ccc(S(=O)(=O)c2ccccc2)cc1 16293886 NDWGUFPLJPKPPU-UHFFFAOYSA-N 451.327 4.948 0 50 JJAA C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1 26826087 HNOSJVWYGXOFRP-XCCZAVEJSA-N 490.725 4.795 0 50 JJAA in-vitro CC1(C)CC(=O)C(C(c2ccc(I)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 100358581 YVSNGEGDQBVGLI-UHFFFAOYSA-N 494.369 4.524 0 50 JJAA CN1CCO[C@H]([C@H](NC(=O)Nc2cccc(C[S@@](=O)c3ccccc3)c2)c2ccc(Cl)cc2)C1 1875325628 QVZBBEIBAPAHCZ-VIPXIGFPSA-N 498.048 4.841 0 50 JJAA COC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CCCC2 723991 MHIZDHOYYGGOPI-UHFFFAOYSA-N 466.588 4.649 0 50 JJAA O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccccc3)cc2)cc1)c1ccccc1 825819 ATQJAIXHJJXJSS-UHFFFAOYSA-N 458.491 4.958 0 50 JJAA O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl 1137793 MAKSJTWQBHEPRT-UHFFFAOYSA-N 478.335 4.921 0 50 JJAA COc1cc(C(=O)c2cc(Br)ccc2NC(=O)c2ccccc2)cc(OC)c1OC 1202690 BQUQLAYSMXEPGA-UHFFFAOYSA-N 470.319 4.958 0 50 JJAA Cc1ccccc1N[C@H]1C[C@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2c(C)cccc21 2291700 BKZZWFBTFVHKJL-CYFREDJKSA-N 453.542 4.878 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccccc5OC)c4)nc3c2c1C 2798742 PBXPMRLDFWKIMB-UHFFFAOYSA-N 460.515 4.689 0 50 JJAA CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 6283947 WLUJCGYMERANMZ-UHFFFAOYSA-N 457.574 4.537 0 50 JJAA Cc1cc2nc(N3CCC(C(=O)NCC4(c5ccccc5)CCOCC4)CC3)nc(C)c2cc1C 12097191 IJERKIPWZOAKOV-UHFFFAOYSA-N 472.633 4.636 0 50 JJAA CCc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)cc(C)n1Cc1cccs1 12242726 BERVJEZNXORXHD-UHFFFAOYSA-N 489.563 4.810 0 50 JJAA CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 12658760 SYZQPYRLPCUCAB-UHFFFAOYSA-N 476.664 4.842 0 50 JJAA Cn1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c(=O)c2ccccc21 12702475 ZXOFAOZBSVCULH-QHCPKHFHSA-N 450.538 4.941 0 50 JJAA C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4csc5ccccc45)n3C)c2C(N)=O)C1 14057728 XNYQJWGSJAEPOD-GFCCVEGCSA-N 497.671 4.713 0 50 JJAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cc(F)ccc1F)CC2 14541504 JIFJOZMSFCNCAT-UHFFFAOYSA-N 493.554 4.563 0 50 JJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccc(F)cc1 15800260 NBEYBIONDDTINZ-SXGWCWSVSA-N 451.317 4.705 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 100769568 LVWVFTBNTRKKTK-UVLGIPFXSA-N 468.903 4.887 0 50 JJAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 138061159 ZZOWBDCIMKSMAF-YSFYHYPLSA-N 478.426 4.697 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc(C(F)(F)F)cc1 138931083 MYICIAJQICEUGR-PCCBWWKXSA-N 456.395 4.896 0 50 JJAA CCC[C@H](CNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccc(Cl)cc1Cl 221959960 MTGKYEDMGWYHNM-QZNMPKTDSA-N 468.421 4.868 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)c(Br)c4)[C@H]3C2=O)cc1 245324839 AGYOFJYQOBMALH-YPAWHYETSA-N 481.321 4.948 0 50 JJAA O=C1/C(=C/Nc2ccc(-c3nnc4n3CCCCC4)cc2)c2ccccc2C(=O)N1c1ccccn1 912745384 DOFYDWIWXBKORC-PTGBLXJZSA-N 476.540 4.707 0 50 JJAA CC(=O)N1c2ccc(S(=O)(=O)N3C[C@H](c4ccccc4)O[C@H](c4ccc(F)cc4)C3)cc2C[C@H]1C 1875256825 RWWRYJJCLOZWFD-PNKDDGGRSA-N 494.588 4.627 0 50 JJAA O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 1119467 JGMBFEVNMZSXDM-UHFFFAOYSA-N 455.605 4.855 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 1131735 GRKARGPEFWJSER-INIZCTEOSA-N 472.014 4.790 0 50 JJAA CCOc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1154037 OIOJNECLIKJTQV-UHFFFAOYSA-N 472.994 4.877 0 50 JJAA Cc1sc2c(c1C)c(=O)nc1n2[C@H](CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CS1 2083068 YWBILSVYZYKYMD-LLVKDONJSA-N 488.685 4.691 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2813055 PJEIYBLUUJMJQV-RUZDIDTESA-N 474.582 4.767 0 50 JJAA Cn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cc2ccccc2o1 2860803 RZGUXVDCWXRYKG-UHFFFAOYSA-N 490.326 4.564 0 50 JJAA COc1cc2c(cc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(C)cc1)oc1ccccc12 2866805 QBXBYAHXNLCEIJ-UHFFFAOYSA-N 466.559 4.942 0 50 JJAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 4058221 JKISYNJFTRNQKA-UHFFFAOYSA-N 455.967 4.626 0 50 JJAA Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NC[C@@H](C)c4ccccc4)c(=O)c32)c1 8611111 JQQKFJHUWGGLKW-JOCHJYFZSA-N 478.596 4.936 0 50 JJAA CCn1c(CC(=O)Nc2cccc(SC)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 9304612 VASYTIQSHSGZJG-UHFFFAOYSA-N 469.636 4.549 0 50 JJAA COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2N1 9410628 ZOZHAFBCRAEYGH-TZIWHRDSSA-N 456.468 4.751 0 50 JJAA Cc1noc(C)c1CC(=O)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14997171 MORHYOVNVYXVPU-JOCHJYFZSA-N 453.546 4.759 0 50 JJAA COc1ccc(C(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)Cc2ccccn2)c(OC)c1 15003254 JFMCVIBOQNNGMH-UHFFFAOYSA-N 489.616 4.806 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 18127821 KTKKVNLIFNWJDK-JYQLYUNWSA-N 451.522 4.608 0 50 JJAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccccc5)ncnc4c23)CO1 19118245 HSADAZVWSIVFIF-UHFFFAOYSA-N 461.591 4.540 0 50 JJAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1cccc(Cl)c1 32573335 FNNXKYLEOVRLIL-IGKIAQTJSA-N 494.035 4.628 0 50 JJAA CCOC(=O)c1ccc(N2CCCN(C(=O)[C@@H]3CC=CC[C@H]3c3nc4ccccc4s3)CC2)nc1 241644323 PPYGNNASRGEACW-NHCUHLMSSA-N 490.629 4.657 0 50 JJAA COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1CC[C@H](CN2Cc4ccccc4C2=O)CC1)CC3 1775971814 NPZCZZKNLGREAC-WGSAOQKQSA-N 457.574 4.524 0 50 JJAA CCOC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1cc(-c2ccccc2)oc1C 1875340906 YPFPHHPYADNRFP-FQEVSTJZSA-N 456.336 4.922 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 671280 NUQQXMVODGEDJI-UHFFFAOYSA-N 491.407 4.650 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1 674290 JQRSTLQCBDGGFH-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2-c2ccccc2)cc1 868997 FFHOYQMFPAWFEH-UHFFFAOYSA-N 475.574 4.627 0 50 JJAA O=C(COC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 991377 TVNOPUPNFVVPJF-PMACEKPBSA-N 475.324 4.728 0 50 JJAA COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)c(OC)c1 1069856 IHNHKMSFIBHVAN-UHFFFAOYSA-N 460.465 4.533 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1 1156113 WHNGRQGMLJIBJG-UHFFFAOYSA-N 465.966 4.908 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 1160630 CWFCMFXFNMYIQC-UHFFFAOYSA-N 474.941 4.511 0 50 JJAA CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 1167114 DKWQFFIMBGNPSL-UHFFFAOYSA-N 458.967 4.745 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Br 1171547 VIUMDPVHEXQYOQ-UHFFFAOYSA-N 488.363 4.820 0 50 JJAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Br)c3)n2C)cc1C 2868712 XJVCMSKAISOKRY-UHFFFAOYSA-N 489.439 4.801 0 50 JJAA Cc1ccc(CNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2979441 WKKJYDWEWIFDDJ-UHFFFAOYSA-N 476.520 4.834 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccs3)CC2)c1 12151857 ZMVOVQUFEXMBNH-NRFANRHFSA-N 470.664 4.988 0 50 JJAA COC(=O)[C@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1cc3ccccc3[nH]1)CC2 12244694 RKDZWJQPYZOHHI-AREMUKBSSA-N 481.596 4.877 0 50 JJAA COc1cc(C[C@]2(CCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)ccc1F 14881877 LPPVIQGPDBACPW-SVEHJYQDSA-N 474.576 4.906 0 50 JJAA COc1cc(/C=C/CN2CCC[C@@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)ccc1O 15008637 LLNZFEFBTAHAOJ-PSROHBQZSA-N 455.624 4.663 0 50 JJAA CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCC[C@H](c3ccccc3)C2)c1 15070294 RQOAMFRFJIZNII-QHCPKHFHSA-N 463.622 4.540 0 50 JJAA CC[C@H](C(=O)Nc1cccc(Cl)c1C)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O 16661441 WCYZWRACJWTBKL-JOCHJYFZSA-N 452.942 4.729 0 50 JJAA CC(C)(C)OC(=O)N1CCc2c(cc(Cl)c(OS(=O)(=O)C(F)(F)F)c2Cl)C1 221550964 HTCDWDOPCPUOFY-UHFFFAOYSA-N 450.262 4.515 0 50 JJAA O=C(NCc1cccc(Cn2ccnc2)c1)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 239636964 BHVABILMQDGFSD-GPUOULLFSA-N 477.008 4.675 0 50 JJAA Cc1nc2cc(NC(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)ccc2n1CCc1ccccc1 253395220 ZZRHIAHAZMUFJL-HSZRJFAPSA-N 481.556 4.706 0 50 JJAA O=C(C[C@H](CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1)N1CC[C@]2(O)CCCC[C@@H]2C1 888104531 ALLWMXOVZNELSK-VHFRWLAGSA-N 467.009 4.623 0 50 JJAA O=C(NCc1ccccc1-c1ccc(Cn2cncn2)cc1)N1CCCN(c2ccc(F)cc2)CC1 1875253540 KONCUMDVBQFHEG-UHFFFAOYSA-N 484.579 4.554 0 50 JJAA CC(C)(C)OC(=O)N1CCC(c2cc(C3CCN(c4nccc(C(F)(F)F)n4)CC3)[nH]n2)CC1 1875357620 OIFJKONBHWSXSP-UHFFFAOYSA-N 480.535 4.717 0 50 JJAA O=C(Cn1ccc2ccc(Br)cc21)NCC(=O)N1CCCC[C@@H]1c1cc2ccccc2[nH]1 1875362072 PPBSHDRKZIKIKI-JOCHJYFZSA-N 493.405 4.755 0 50 JJAA Cn1ncc(C(=O)NCC2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c1Cc1ccccc1 2325825241 JKFSJOSPBLXRQU-UHFFFAOYSA-N 480.653 4.948 0 50 JJAA Cn1c(=O)c2c(nc(SCc3cccc4ccccc34)n2CCCc2ccccc2)n(C)c1=O 631576 WANDAUNDGALEOG-UHFFFAOYSA-N 470.598 4.512 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(Br)s1 684493 IMJPNKPWNPNBGD-QGZVFWFLSA-N 463.382 4.919 0 50 JJAA O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccc(Br)cc1 711643 LTPAXIWAVYYUMN-UHFFFAOYSA-N 453.340 4.513 0 50 JJAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 1174074 WOIQIVVHDLSEBV-UHFFFAOYSA-N 493.810 4.614 0 50 JJAA O=C(CS[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc(Br)cc1 1216038 QUYWYSLLLHPFJC-HNNXBMFYSA-N 488.190 4.760 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2 2094527 BVWOOYDGQZSWNE-HSZRJFAPSA-N 466.563 4.892 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cc(Cl)c(Cl)cc1Cl 2871359 WYOJATYQJILQAH-UHFFFAOYSA-N 486.602 4.814 0 50 JJAA C[C@@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23 6298960 GTKRFPJKUIWEMM-CHWSQXEVSA-N 478.495 4.611 0 50 JJAA COC[C@@H](C)Nc1ncnc2sc(C(=O)NCCc3nc(-c4ccccc4)cs3)c(C)c12 12328044 ABVUXMAOVPZKSF-CQSZACIVSA-N 467.620 4.543 0 50 JJAA CCOC(=O)C1=C(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)NC(=O)N[C@@H]1c1cc(C)ccc1C 12412495 XDRMFTDUKASQOT-DQKMOBTKSA-N 465.638 4.669 0 50 JJAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 14745628 YJMUDLLWYWMUMR-UHFFFAOYSA-N 481.600 4.545 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(F)c(F)c2)C4)cs1 14988254 FINUADFHLJLHCB-WFASDCNBSA-N 472.586 4.758 0 50 JJAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@H]2CCCO2)cc1 39500726 PZNPQARWNHVJBF-RUZDIDTESA-N 475.589 4.674 0 50 JJAA COc1ccc(C2(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)CCOCC2)cc1 252497194 QBFJOTFDSUKGBP-VWLOTQADSA-N 455.558 4.720 0 50 JJAA COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cc(C)cc(C)c2)c(OC)c1 263586357 SWUSAVNHNHUGGN-YGPDHOBYSA-N 452.595 4.627 0 50 JJAA biogenic C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccc(N2CCCC2=O)cc1 920946435 SAFDMNUNKGMBEL-INIZCTEOSA-N 487.943 4.758 0 50 JJAA COc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1OC 1875306391 CTYVOKBUYWSCQD-JOCHJYFZSA-N 476.392 4.876 0 50 JJAA O=C(Cc1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 1875350776 ADLDQFYKYCDVKY-DEOSSOPVSA-N 478.976 4.697 0 50 JJAA Fc1ccc(-c2noc(CSc3n[nH]c(COc4ccc(Br)cc4)n3)n2)cc1F 2325878572 UYGYJJBZXJOOHT-UHFFFAOYSA-N 480.294 4.767 0 50 JJAA CCOc1ccc(C2C(C(=O)OC)=CN(c3cccc(C(F)(F)F)c3)C=C2C(=O)OC)cc1 1121196 CSAJXRRRAPGPGH-UHFFFAOYSA-N 461.436 4.822 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1C 1145994 IWIWBNVWUXVHDL-UHFFFAOYSA-N 480.995 4.567 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1172356 IKCBIDAKYWRPNS-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 1779129 ALWLYTUKAPUQNQ-OVCLIPMQSA-N 480.590 4.725 0 50 JJAA CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 1787964 GRTHLLMWCPCBKK-GOSISDBHSA-N 475.950 4.708 0 50 JJAA CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1 2851563 MIVITDQQBRYYAL-UHFFFAOYSA-N 454.552 4.527 0 50 JJAA O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccccc2)cc1Br 2862281 DGOHAKKPUKAHHZ-UHFFFAOYSA-N 450.288 4.708 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 2985343 SVBVNMBQFFDMLM-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C(=O)c1c(-c3ccccc3)noc1C)C2 11974116 VOKHPBNQOQYGSD-UHFFFAOYSA-N 472.570 4.543 0 50 JJAA O=C(c1cn(C2CCCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O)N1CCCC1 12199464 KQQILWKLKGNJPT-UHFFFAOYSA-N 461.606 4.609 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)n1 12845701 LFRFPGSZJVTOHS-PKOBYXMFSA-N 470.455 4.942 0 50 JJAA CN(c1ccccc1)c1ccc(CN2CCC3(CC2)C(=O)N(CCc2ccccc2)C(=O)N3C)cc1 14543019 CGVWBYUSJUGVOL-UHFFFAOYSA-N 482.628 4.926 0 50 JJAA Cc1nc(CN(C)[C@@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)cs1 14964772 JJRKWTRPSJGASW-LJQANCHMSA-N 468.623 4.594 0 50 JJAA CN(Cc1ccc2nccnc2c1)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 14990236 CXNODHDRGKRMTF-HHHXNRCGSA-N 452.558 4.614 0 50 JJAA COc1ccc(CN[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)c(OC)c1 15006245 PUCBKBLHCYAUQH-OAQYLSRUSA-N 489.641 4.755 0 50 JJAA Clc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 169758324 ABAOJIYDCPPARW-MRXNPFEDSA-N 458.703 4.683 0 50 JJAA CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)c1 1875324882 MTTZVAQJHRHSRG-UHFFFAOYSA-N 474.586 4.868 0 50 JJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(Br)o2)c1C(=O)OC(C)C 994502 DGGXFANSLYSMSK-UHFFFAOYSA-N 458.330 4.795 0 50 JJAA CCOC(=O)c1c(C(C)C)csc1NC(=S)NC(=O)c1ccccc1Br 1061037 BCYKMRJYPXXESL-UHFFFAOYSA-N 455.399 4.938 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1119116 NNKHCGQIJHIYMA-UHFFFAOYSA-N 492.384 4.786 0 50 JJAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1C 1234543 WYYJKLVWJNKLQE-UHFFFAOYSA-N 465.575 4.530 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1248752 VQBFQVZDHFMWMN-UHFFFAOYSA-N 478.965 4.672 0 50 JJAA COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)Cl)cc34)c(=O)oc12 1424343 NEVCXCKUDVFYGS-UHFFFAOYSA-N 476.863 4.732 0 50 JJAA COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 2079168 SCDPIYZLLKXXMQ-RUZDIDTESA-N 473.569 4.760 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(OC)cc5)cc4)nc3c2c1C 2799089 ITAQBPIASBZMEX-UHFFFAOYSA-N 460.515 4.689 0 50 JJAA COCC(=O)Nc1cc(C(=O)N(C)Cc2cc3ccccc3s2)c2c(c1)nc(C1CCC1)n2C 11782613 HAMIGVIMOKEBKS-UHFFFAOYSA-N 476.602 4.913 0 50 JJAA CC[C@@H]1CN(CCC(=O)N[C@@H](c2ccncc2)c2ccccc2C)Cc2cc(OC)ccc2O1 12152857 GQKLYLYPZABQGU-LXFBAYGMSA-N 459.590 4.668 0 50 JJAA O=C(NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1)c1ccccn1 12726989 ARLDRLFBKZWAER-UHFFFAOYSA-N 499.518 4.782 0 50 JJAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=S)Nc1ccc(Cl)cc1 13323894 RWLUQGKFOGEFDZ-UHFFFAOYSA-N 491.063 4.967 0 50 JJAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)nc(C)n2)n1 67601896 CZDBYKYHVBUAAD-UHFFFAOYSA-N 493.921 4.614 0 50 JJAA O=C(NCc1ccccc1CN1CCOCC1)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 2325731489 JVPMXGXZMCDCRH-UHFFFAOYSA-N 468.557 4.529 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 1072775 VWYHVHCGMNKYCF-UHFFFAOYSA-N 472.950 4.797 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1OC 1118820 BFQZCNDLJBCFMQ-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA COc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc1OC 1217066 CFEHZWXZSNIVPL-UHFFFAOYSA-N 466.803 4.931 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(OCC)c1 2805662 MGDAPAWNJIAVMI-UHFFFAOYSA-N 453.510 4.718 0 50 JJAA COc1cccc(N(CC(=O)NCCSCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 2814829 VFVGWECHYWYRPO-UHFFFAOYSA-N 498.670 4.557 0 50 JJAA CCC[C@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 2852685 MUVWWPVQQNBZAB-AWEZNQCLSA-N 462.921 4.859 0 50 JJAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccccc1Br 2869103 MIBSQVDXGZTEDH-UHFFFAOYSA-N 495.782 4.921 0 50 JJAA CCC[C@]1(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)NC(=O)N(CCc2cccs2)C1=O 12052775 GUPGHUTYKBPCBA-XMMPIXPASA-N 492.016 4.726 0 50 JJAA COc1ccc(-c2ccccc2)cc1NC(=O)COc1ccc(-c2cnccn2)cc1CN(C)C 12454816 MCTGPQJUXHYVPQ-UHFFFAOYSA-N 468.557 4.898 0 50 JJAA CC1(C(=O)N2CCC(O)(c3ccc4oc(C(=O)NCc5nc6ccccc6s5)cc4c3)CC2)CC1 12455636 FNSZBTJUYPQODL-UHFFFAOYSA-N 489.597 4.583 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1ccccc1C(F)(F)F)CC3 14888510 AAHXTXLNJVREQF-INIZCTEOSA-N 470.520 4.567 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 15822826 KFKAHLDSFLDCNE-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 16995630 XURIYAHFDFOXOJ-AAWPKVBNSA-N 454.577 4.708 0 50 JJAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N(C)Cc2nc(-c3ccccc3)no2)C4)cc1 20168003 XILYDYODFDPVJW-NRFANRHFSA-N 497.624 4.854 0 50 JJAA CN1C(=O)[C@H](NC(=O)Nc2ccccc2OC(F)(F)F)N=C(c2ccccc2)c2ccccc21 169621110 FNOGSTVNSZPFRH-NRFANRHFSA-N 468.435 4.547 0 50 JJAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(F)c(Cl)c3)C2)c1 225515411 ZHIITZCJBCLVPN-IBGZPJMESA-N 477.970 4.904 0 50 JJAA CC(C)(C)Nc1ccc(-c2nc(CN3CCCCCC3=O)n(Cc3ccc(F)c(F)c3)n2)nc1 1875347370 MPLVCKYUUATRSD-UHFFFAOYSA-N 468.552 4.780 0 50 JJAA N[C@H]1CCCc2cc(-c3nc(-c4ccc(OCc5nnc6n5CCCCC6)cc4)no3)ccc21 2325821961 PXLMZWWRKCXDFB-QFIPXVFZSA-N 456.550 4.637 0 50 JJAA COc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3cc(C)ccc3n2)cc1 993187 LIHWDKNDTUKABX-UHFFFAOYSA-N 481.552 4.944 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1115895 GXPSLJMIJRDLEB-UHFFFAOYSA-N 470.616 4.950 0 50 JJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc(N3CCOCC3)cc2s1 1116062 NVQAZABMUYHVTA-LBPRGKRZSA-N 452.363 4.846 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1232330 SBEPLQATWVPKQM-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(Cl)c1 2522454 MBTPWJRVQDKLDW-UHFFFAOYSA-N 451.939 4.835 0 50 JJAA COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 2851356 FXVUSTKJUFRJMD-RUZDIDTESA-N 467.521 4.984 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F 2946900 ZVVARXDCHRKJJZ-DLBZAZTESA-N 471.955 4.967 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)NCCCOCC(=O)Oc1ccc(Cl)cc1Cl 2976722 VMWXFNIZVBVSEY-UHFFFAOYSA-N 481.159 4.808 0 50 JJAA Cc1cc(C)c(S(=O)(=O)Nc2c(C)cccc2C)cc1N(C)S(=O)(=O)c1ccccc1 8754505 ZWQYEJRACDSWTM-UHFFFAOYSA-N 458.605 4.546 0 50 JJAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1ccc(OC[C@H]2CCOC2)cc1)Cc1cccnc1 11786100 GWDCTZWZONCPOM-DEOSSOPVSA-N 468.557 4.525 0 50 JJAA O=C(Cc1cscn1)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 12155685 UDVJAHDJBAJDMO-GOSISDBHSA-N 459.550 4.750 0 50 JJAA Cc1c(NC(=O)C(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)c(=O)n(-c2ccccc2)n1C 12372093 GBDXAMOIQLEVQV-UHFFFAOYSA-N 498.970 4.962 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc(O)c3)cnc2n1CCc1c[nH]c2ccccc12 14744269 NAPWYXVROXMWOS-UHFFFAOYSA-N 497.555 4.823 0 50 JJAA CN(Cc1cscn1)[C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 19795248 HYGIKTCSAUUBAW-QGZVFWFLSA-N 471.051 4.800 0 50 JJAA Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H](C)n1nc(C(F)(F)F)c(Br)c1C 20608110 CACVRQJHGIFPJX-CQSZACIVSA-N 484.320 4.653 0 50 JJAA CC(C)C[C@H](C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 334160709 KRBXLHWQAKBPLS-RPBOFIJWSA-N 452.558 4.839 0 50 JJAA O=C(c1nn(-c2cc(F)cc(F)c2)c2c1CCC2)N1CCC[C@@H](Cn2cnc3ccccc32)C1 1875279525 SVOHFWNVHHLVIL-QGZVFWFLSA-N 461.516 4.541 0 50 JJAA Cc1cc(C)n(Cc2ccc(-c3nc([C@H]4CCN(c5ccncc5)C4)n([C@H]4CCOC4(C)C)n3)cc2)n1 2325839761 DLVIKYHHSKESQK-AHWVRZQESA-N 497.647 4.936 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 797101 GXJRCWIZEIBSSJ-UHFFFAOYSA-N 466.559 4.527 0 50 JJAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccccc1Br 1169711 VCMGEWDGNLCFQP-UHFFFAOYSA-N 486.782 4.963 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 1195333 YSMQXAGCRCYKCD-KRWDZBQOSA-N 461.341 4.630 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc(OCC)c1OCC 9934655 QWNLCBCGVBVYDU-UHFFFAOYSA-N 454.548 4.868 0 50 JJAA Cc1ccc(C)c(OCC(=O)Nc2cc(NC(=O)COc3cc(C)ccc3C)cc(C(=O)O)c2)c1 10060524 BXDKVYDOMKLGTB-UHFFFAOYSA-N 476.529 4.653 0 50 JJAA CCc1nc2cc(NC(C)=O)cc(C(=O)NC[C@@H]3CC34CCCCC4)c2n1Cc1cccnc1 11912211 PGSREBFZNDNBCT-FQEVSTJZSA-N 459.594 4.701 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1cc3ccccc3[nH]1)CC2 12205292 NLDMAAZORPQYKP-SXOMAYOGSA-N 494.595 4.627 0 50 JJAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2c1 16392221 AUCUJPHVCWBINS-UHFFFAOYSA-N 492.535 4.989 0 50 JJAA C[C@H](NCCCCCCCCN[C@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 16849784 JLFQNJBJUIANQS-DEQMQSMYSA-N 468.638 4.963 0 50 JJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CN1Cc1ccc(O)cc1 55326911 MSIPWEPIEJLMHV-YKSBVNFPSA-N 498.501 4.624 0 50 JJAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 100736369 RCVLCXATELFIOA-LLGFUMIMSA-N 454.876 4.741 0 50 JJAA CC(C)n1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)cc2)c1 334157002 HKIFEMVZSYHAOI-UHFFFAOYSA-O 473.376 4.683 0 50 JJAA O=C(Nc1ccc2[nH]c(-c3ccncc3)nc2c1)c1csc(-c2cnn(-c3ccccc3)n2)n1 1875353117 XAYSUCBGYCCPPD-UHFFFAOYSA-N 464.514 4.581 0 50 JJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2c(Br)cc(Cl)cc2Br)cc1 641368 WEDKCFHLMIEDOX-UHFFFAOYSA-N 482.581 4.624 0 50 JJAA CCOc1ccc(N(C(=O)c2cccs2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 938807 PKXKHZOZXRATFO-UHFFFAOYSA-N 492.578 4.926 0 50 JJAA CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)sc2c1 955034 SALUCPVEGCAFFQ-NTEUORMPSA-N 464.568 4.931 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 1205910 DAYNYIKXFSOCLJ-UHFFFAOYSA-N 486.977 4.735 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1209403 IVULCLOPBXKXRQ-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA C[C@]1(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)Cc2ccccc2C(=O)O1 2709914 UEUYITMCLOHUQI-OAQYLSRUSA-N 457.349 4.607 0 50 JJAA CCN(CC)CCCNC(=O)c1oc2c(c1C)-c1nn(Cc3ccc(Cl)cc3)cc1CC2 8588519 UORYKUOLDAVAGJ-UHFFFAOYSA-N 455.002 4.714 0 50 JJAA O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1 8687520 FRLUMTXAPOSCMC-AREMUKBSSA-N 469.585 4.729 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12202525 KHGILFYXTCKREI-MHZLTWQESA-N 455.602 4.612 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCCC(C)C)cnc2n1CCCc1ccccc1 14752070 XXTIUKKWWJYIHN-NRFANRHFSA-N 492.620 4.889 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(C)cc2)C4)c1 15067371 JZSGZAZNJHSJMS-NRFANRHFSA-N 459.615 4.665 0 50 JJAA O=C(COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl)Nc1ccc(F)cc1 16266314 CFIUAGRKIBOZOT-CIAFOILYSA-N 497.885 4.729 0 50 JJAA COc1ccccc1[C@@H](C)C(=O)Nn1c(=S)[nH]c2sc(C)c(-c3ccccc3)c2c1=O 20295169 DCBFIFYYMDMNFW-CYBMUJFWSA-N 451.573 4.978 0 50 JJAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 253499444 HFUAUHBPXIPIFS-TVKDAOBZSA-N 457.655 4.789 0 50 JJAA biogenic Cn1cc(C(N)=O)c([C@@H]2CCCN(c3nc(-c4ccccn4)nc4sc(-c5ccccc5)cc34)C2)n1 2325824616 JPJOAZLIDZFQAT-GOSISDBHSA-N 495.612 4.637 0 50 JJAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 634678 YOVUHPQFQRBNAO-UHFFFAOYSA-N 496.386 4.888 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 1138720 SZXXKFVYSBNBQJ-UHFFFAOYSA-N 478.195 4.793 0 50 JJAA Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 1153367 BQDRPRMARQFALJ-YZUZCNPQSA-N 470.447 4.891 0 50 JJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2131942 JXABHHRQVLKGPQ-RYUDHWBXSA-N 494.202 4.767 0 50 JJAA COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 2376439 VRMCGXFDAKPZAY-UHFFFAOYSA-N 466.950 4.975 0 50 JJAA Cc1ccccc1Cn1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)cn1 2794384 PWGZCWHGCJYFPB-UHFFFAOYSA-N 493.416 4.583 0 50 JJAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)c(Cl)cc1Cl 2794739 ISZBKCDXWFCVBM-UHFFFAOYSA-N 499.395 4.660 0 50 JJAA Cc1ccc(CN(c2ccc(C(=O)NCCSc3ccc(C)cc3)cc2)S(C)(=O)=O)cc1 2813547 FLUMMZLGYHJSJZ-UHFFFAOYSA-N 468.644 4.792 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccc(C)o3)n2-c2ccccc2)cc1 8666260 UUANUEBEJXBMNX-UHFFFAOYSA-N 490.585 4.861 0 50 JJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 9601687 ACDSUPDDCUHAMM-UHFFFAOYSA-N 488.606 4.966 0 50 JJAA Cc1cccc(Nc2ccc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nn2)n1 11697207 MZEGKNVTTPUQGY-UHFFFAOYSA-N 450.546 4.553 0 50 JJAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)CSc1ncccn1)C2 11785757 HWOFHCGXTUWAKA-NRFANRHFSA-N 456.571 4.521 0 50 JJAA CCOC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@H](C)C2)sc(Br)c1-c1ccc(C)cc1 12377623 RZKYKJVYUKMBRE-GASCZTMLSA-N 495.439 4.710 0 50 JJAA COC(=O)[C@@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1 12417401 XDYPTGKKWDNXSS-VWLOTQADSA-N 469.566 4.933 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1CC(C)C 14531776 SGJWTMNPQZWIMW-GOSISDBHSA-N 480.609 4.622 0 50 JJAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1)c1cccc2ccccc12 14963607 HSLORROPZCHCLP-NRFANRHFSA-N 458.587 4.681 0 50 JJAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 101190043 FRWUBWTWOBDLHQ-BHIFYINESA-N 452.869 4.539 0 50 JJAA Cc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)n(-c2ncc(Cl)cc2Cl)n1 170520036 SZUUKCPWGJIKCN-SFHVURJKSA-N 486.359 4.532 0 50 JJAA O=C1C[C@H](c2cccc(F)c2)NC(=O)N1Cc1ccccc1-c1ccc(Cn2ccnc2)cc1 1875289952 ADOYVOYQSJFXJG-RUZDIDTESA-N 454.505 4.921 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccccc1CNC(=O)c1cc2ccccc2n1Cc1ccccc1 1875325448 XXPYJCPXTMTIKT-UHFFFAOYSA-N 475.614 4.696 0 50 JJAA COc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3cc(Br)ccc3n2)cc1 649400 ZFEJQLRVGAYTFE-UHFFFAOYSA-N 465.351 4.645 0 50 JJAA O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(=O)N1CCCC1 1124750 NLQXUQSGSRMDTL-UHFFFAOYSA-N 453.336 4.856 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 1146652 XQWIFXALIGQYAM-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA COc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 1161274 WLTJPDFEDJMJGA-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA COc1cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(OC)c1OC 1169026 WZTXQXBQBYOZGX-GOSISDBHSA-N 491.367 4.552 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)sc(C)c1C 1783140 FDQMXVFEJYEXFM-UHFFFAOYSA-N 455.001 4.867 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc(OC)c1OC 2064372 FKXNZPXGBRVZJP-UHFFFAOYSA-N 495.582 4.822 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 4133024 OHKGGKLLNFDNOD-UHFFFAOYSA-N 468.550 4.958 0 50 JJAA COc1cc(C[C@H](C)NC(=O)CCc2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1 4571361 CXKBBPDKUICITI-FQEVSTJZSA-N 493.600 4.980 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Br 6406202 OYMJMYVXSXDTRP-UHFFFAOYSA-N 483.347 4.788 0 50 JJAA O=C(c1cn(C2CCCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O)N1CCCC1 11813302 KJSMNMDDPVVXJR-QFIPXVFZSA-N 461.606 4.609 0 50 JJAA CN(C)CCOc1cccc(CN(Cc2ccccn2)C(=O)c2ccccc2C(F)(F)F)c1 11909899 FQIBBIUPAGKYSU-UHFFFAOYSA-N 457.496 4.883 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(C)nc3)CC2)N(C)C(=O)c2ccsc2)c1 12245754 MMURXAYTPZFFIH-RUZDIDTESA-N 477.630 4.696 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC/C=C/C(C)C)cc12 14750255 LGJMYTWUGWRKMD-KZRPNXHXSA-N 456.587 4.611 0 50 JJAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 14976921 YLZWIOAJYBUHQA-OAQYLSRUSA-N 482.441 4.774 0 50 JJAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 14996738 IGKLLLPTPBVLSD-UHFFFAOYSA-N 494.551 4.963 0 50 JJAA Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 16183306 BQDRPRMARQFALJ-HFMPRLQTSA-N 470.447 4.891 0 50 JJAA CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc2)c(C)n1 20602486 LEVIOSPOWNYFIB-UHFFFAOYSA-N 466.376 4.504 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc([C@@H](C)O)cc4)c3N2)cc1OC 226708886 ABPMIKZCKRSTKZ-MPKWNAGQSA-N 490.482 4.866 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4C[C@@H](C)CC[C@H]4C)cc3N2)cc1OC 239402828 RFDPGIGDVBPOOW-VOMKJEOTSA-N 466.504 4.821 0 50 JJAA CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@H]12 247994477 CGWGCMAVZSROKA-YTMVLYRLSA-N 450.586 4.651 0 50 JJAA CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](C)N2C(=O)Cc1csc(-c2ccccc2Cl)n1 1875334385 LZYGYCSUQFEXPH-ZDUSSCGKSA-N 469.950 4.557 0 50 JJAA COc1cccc(NC(=O)[C@H](OC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2)c1 1875340740 PJYFDYAPCCQIJS-HSZRJFAPSA-N 476.920 4.775 0 50 JJAA CCn1c(O)nc2ccc(-c3nc(COC(C)(C)C)nn3[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc21 1875349479 YXLLURCNKVNGDB-KRWDZBQOSA-N 484.601 4.517 0 50 JJAA CCOc1cc2c(cc1NC(=O)c1ccccc1Cn1cc([C@](C)(O)c3ccccc3)nn1)O[C@@H](C)C2 2325852750 RFGKTNITZAOJSF-ADXZGYQBSA-N 498.583 4.557 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 1015034 FJXTZVWWLYWEKR-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 1144716 IYCWOUMPVTXDIQ-UHFFFAOYSA-N 452.576 4.961 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 1189450 TVWNYARQRLBSPP-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2C)c1C 1462030 PCSFJURLPHOHAE-UHFFFAOYSA-N 482.558 4.820 0 50 JJAA CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2865740 XEQWDGQZYWKTIE-VWLOTQADSA-N 455.510 4.988 0 50 JJAA CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 2966896 ZRFHPDZARSBXNX-XMMPIXPASA-N 460.555 4.814 0 50 JJAA biogenic CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(F)ccc1F)CC2 11782799 NPCRAUCPGIIMJT-FTJBHMTQSA-N 482.596 4.989 0 50 JJAA c1ccc(CCSc2nnc(C3CCN(Cc4ccoc4)CC3)n2C[C@@H]2CCCO2)cc1 12148847 DYQKFAXVVBKDSY-QHCPKHFHSA-N 452.624 4.765 0 50 JJAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCCCc3scnc3C)c21 12242628 QPAHANHQKKVYJD-UHFFFAOYSA-N 479.581 4.948 0 50 JJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1nc2ccc(Cl)cc2[nH]1 12246487 SDQJFYCIWSKRNG-QGZVFWFLSA-N 450.892 4.906 0 50 JJAA Cc1cccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3C[C@@H]3CCCO3)CC2)n1 12456550 RVGQDKYSWDTFFA-DEOSSOPVSA-N 481.641 4.972 0 50 JJAA O=C(CCC(=O)N1CCC2(CC1)C[C@H]2C(=O)NCc1ccccc1C(F)(F)F)c1ccccc1 12510464 CEWPDJIMLWQCED-NRFANRHFSA-N 472.507 4.613 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2F)cc1 13896682 CQEJNBHFCGQFDV-UHFFFAOYSA-N 463.328 4.950 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1 15989997 KPYZAIKSHFFKSV-UHFFFAOYSA-N 473.377 4.540 0 50 JJAA O=c1oc2ccccc2c(O)c1C(c1cc(Cl)ccc1O)c1c(O)c2ccccc2oc1=O 16156518 POMQVVJSFUUEGP-UHFFFAOYSA-N 462.841 4.850 0 50 JJAA O=C(Nc1ccn(Cc2ccncc2)n1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 109752005 ZOPCGQBGAJKMOE-UHFFFAOYSA-N 463.497 4.565 0 50 JJAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(F)c(Cl)c3)C2)cc1 225517175 NXPREFQICSLQEO-IBGZPJMESA-N 477.970 4.904 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1cccc2ccccc12)CC3 299764125 SWULNGQSIJNEBZ-FQEVSTJZSA-N 452.583 4.702 0 50 JJAA COc1ccc2cc1OCCCCN(C(=O)Cc1cc(C)no1)CCc1c([nH]c3ccccc13)C2 1857706117 ALZUOPCQYFQMCX-UHFFFAOYSA-N 473.573 4.850 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H](CN1CCCC1)c1ccccc1 2325899482 GOWJJRAYDKMOMA-QFIPXVFZSA-N 463.969 4.946 0 50 JJAA COc1ccc(OC)c([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(C)cc2)c1 632235 UWRXZWLMVXVNBQ-FTJBHMTQSA-N 452.514 4.816 0 50 JJAA Cc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 655061 FMPWKUBYUMUBEZ-UHFFFAOYSA-N 462.615 4.672 0 50 JJAA Cn1c(COc2ccc(C3CCCCC3)cc2)nnc1SCC(=O)NCc1ccccc1 1124020 XKRWULJXJUAWAW-UHFFFAOYSA-N 450.608 4.850 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1203752 HDXNJRRIDMJUCJ-UHFFFAOYSA-N 498.626 4.728 0 50 JJAA COc1cccc(N2C(=O)C[C@@H](Sc3nnc(SCc4ccc(Cl)cc4)s3)C2=O)c1 2191042 JHCCUBNAADRIQN-MRXNPFEDSA-N 478.020 4.917 0 50 JJAA COc1cc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc(OC)c1OC 2763406 MZMGVUOIJLATJN-UHFFFAOYSA-N 480.746 4.625 0 50 JJAA COc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CCC5)cc1 9057573 NNUYESOAVXMSMX-UHFFFAOYSA-N 460.584 4.885 0 50 JJAA O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2CCC(Cc3ccccc3)CC2)[nH]c1=O 11983021 SYROCASWWADRBJ-HHHXNRCGSA-N 455.602 4.637 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc(C)ccc3C)CC2)N(C)C(=O)c2cccnc2)c1 12039287 DOLGCCRNIBRBHD-NDEPHWFRSA-N 485.628 4.943 0 50 JJAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1 12381860 GORPRYUWIZPGCI-INIZCTEOSA-N 464.393 4.704 0 50 JJAA O=C(NCCc1cccc(F)c1)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 14987256 DAGGPECVAKUVHI-UHFFFAOYSA-N 462.521 4.621 0 50 JJAA Cc1ccsc1C(=O)N1CCC([C@@H](Cc2ccc(F)cc2F)N(C)C(=O)c2cccnc2)CC1 14989204 POXDFEAVJWDLCH-HSZRJFAPSA-N 483.584 4.965 0 50 JJAA COc1cc(OC)cc([C@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1 225495220 CGOCCZSTXBVXMW-HSZRJFAPSA-N 456.951 4.897 0 50 JJAA O=C(c1ccccc1-c1nc[nH]n1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703281 PEJOMNIZWWUQQQ-QHCPKHFHSA-N 473.621 4.574 0 50 JJAA O=C(NC1=S=C(c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)N=N1)c1ccc(F)cc1 1857800609 JLWXGSHMSUGHJM-UHFFFAOYSA-N 487.965 4.647 0 50 JJAA CC1CCN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)CC1 1875391262 LDLCMNUAZOFDJA-UHFFFAOYSA-N 450.486 4.813 0 50 JJAA O=C(NCc1ccccc1CN1CCCC1=O)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 2325708923 FZWWWHGSXHIFPM-UHFFFAOYSA-N 466.541 4.820 0 50 JJAA CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1OC(C)=O 1150500 XCRONNHXEKOSSG-UHFFFAOYSA-N 472.375 4.515 0 50 JJAA COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1OC 1207450 ITUUYQNPIXQNBS-UHFFFAOYSA-N 469.335 4.900 0 50 JJAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 2817025 XFJQGQJENUZACR-UHFFFAOYSA-N 477.424 4.651 0 50 JJAA Cc1c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2cccs2)n1 11908953 DQEIMZQINQUNON-QHCPKHFHSA-N 452.543 4.614 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cccc(C(F)(F)F)c1)CC2 14536040 BBWKJNXJODWOGG-UHFFFAOYSA-N 474.527 4.555 0 50 JJAA COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Br 16116139 RGHWPYLORTZQLT-VCHYOVAHSA-N 475.364 4.750 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)c(OC(C)C)c(OC)c1 16361825 BUBCRKRMYPJEKJ-HXUWFJFHSA-N 489.366 4.573 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)N1CCN(c3ccccc3)C[C@@H]1C)C[C@H](c1ccsc1)O2 39356448 BPQKPAFNBGBCRH-HFZDXXHNSA-N 461.631 4.730 0 50 JJAA O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@@H](/C=C/c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 169620953 CVVBKVWGDKMAIP-AMAZDPSKSA-N 454.960 4.551 0 50 JJAA COc1ccc([C@@H]2CC(c3ccc(N(C)C)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 170614130 UFFBSJYCXBZEKO-VWLOTQADSA-N 479.602 4.618 0 50 JJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C 229967569 FWQFECJWKWTCSZ-BHDDXSALSA-N 476.554 4.511 0 50 JJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC([C@H](O)c5ccc(Cl)cc5)CC4)c3)cc21 771824081 NTODYIJTJCNKBI-HSZRJFAPSA-N 476.964 4.580 0 50 JJAA Cc1cccc(C)c1NC(=O)[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1Cl 970275 LXEKJBPLVLJADA-JOCHJYFZSA-N 495.370 4.696 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)ccc1OC 1058641 GHDMEDMYIHHLRI-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA COc1ccc(C)cc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1137045 CLIDCWIYMSGWEQ-SFHVURJKSA-N 454.548 4.589 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 1143052 ROSWCDYCLBMUOO-QFIPXVFZSA-N 465.623 4.773 0 50 JJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(I)c4)cc3n2)cc1 1143981 FBIYZJZJCSNMOU-UHFFFAOYSA-N 498.324 4.985 0 50 JJAA Cc1cc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c(C)cc1I 2850889 FNXVXGROGBOUQZ-UHFFFAOYSA-N 468.360 4.822 0 50 JJAA COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 8606536 CNJVXUKDCLEECO-MHZLTWQESA-N 485.540 4.562 0 50 JJAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(Cc1cccc3nccnc13)CC2 11788241 ULNANHROBZHTKB-HXUWFJFHSA-N 454.496 4.567 0 50 JJAA CCOc1ccc2nc(N3CCC(C(=O)N[C@H](C)c4cnn(-c5ccccc5)c4)CC3)nc(C)c2c1 12035919 VMCOPIRQOMSVPY-LJQANCHMSA-N 484.604 4.616 0 50 JJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 12468130 FKBPOGVJNZOGIZ-JSGCOSHPSA-N 472.924 4.539 0 50 JJAA C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4csc5ccccc45)n3C)c2C(N)=O)C1 14057730 XNYQJWGSJAEPOD-LBPRGKRZSA-N 497.671 4.713 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc4cccnc4c3)CC2)N1Cc1ccccc1 14532461 ONMPISNDBZWUIV-UHFFFAOYSA-N 491.595 4.629 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(N[C@@H](C)CC(C)(C)OC)cc12 14540530 AFOGTNSDWMGWOU-LNLFQRSKSA-N 488.629 4.602 0 50 JJAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20045482 SAFRMPFCQBHNME-UHFFFAOYSA-N 491.440 4.655 0 50 JJAA Cc1c(-c2ccn(-c3ccc(NC(=O)CCn4nc(C(F)(F)F)c(Cl)c4C)cc3)n2)cnn1C 20608129 UQKWDWCORDDLQS-UHFFFAOYSA-N 491.905 4.787 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC(F)(F)F)cc3)C2=O)cc1 137912726 BGTOLEVKKWBDTR-FDFHNCONSA-N 468.431 4.945 0 50 JJAA CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](OC(=O)CC)[C@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498232 YLSBYTIIDBNZDJ-BGJGGGRTSA-N 459.627 4.707 0 50 JJAA Cc1c(C)c2ccc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c2oc1=O 263586631 WGOXMLOOPJMVBX-OFVRDSRKSA-N 476.617 4.519 0 50 JJAA biogenic Cc1ccc2[nH]c([C@H](C)NC3CCN(c4cccc(NC(=O)c5ccncc5)c4)CC3)nc2c1 299802307 YRFXKSAVVKKHLO-IBGZPJMESA-N 454.578 4.838 0 50 JJAA Cc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)no2)ccc1OC(C)C 1857799601 NHEYHBNYMLJCSN-UHFFFAOYSA-N 498.586 4.947 0 50 JJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3nc(C(C)C)cs3)C[C@@H]21 1875241680 FBYFMLYFWCXMBR-VQTJNVASSA-N 493.629 4.803 0 50 JJAA COc1ccc2c(c1)[C@@H](CCNC(=O)Cc1c(-c3ccccc3)oc3cc4c(cc13)OCO4)C(=O)N2 2049252110 YQUGYDQLCKMQPO-GOSISDBHSA-N 484.508 4.622 0 50 JJAA CC(C)[C@@H](C(=O)Nc1ccc(-c2cn[nH]c2)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 2325829651 OUWLKGCMGONRKH-IBGZPJMESA-N 496.814 4.930 0 50 JJAA COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2)cc1Cl 840639 MRFJLHMDEJVDSK-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1ccccc1Br)N(C(C)=O)c1ccccc1-2 1120731 BYKHREBYQZCXCU-IBGZPJMESA-N 457.353 4.857 0 50 JJAA COc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1187124 BBAAMMWLLUHIPE-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 1187133 KNQFRERPGDXFDP-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA O=C1C[C@@H](N(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1 1442462 ZXLNLPQHVVTOCO-OAQYLSRUSA-N 451.885 4.845 0 50 JJAA COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 2842783 CABNVROFOADWCL-UHFFFAOYSA-N 489.439 4.511 0 50 JJAA CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2884449 NFDOCNGZHRDWHF-UHFFFAOYSA-N 458.967 4.568 0 50 JJAA CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 5460008 JYEVQYFWINBXJU-QFIPXVFZSA-N 468.550 4.673 0 50 JJAA biogenic O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(c2ccc(Cl)cc2)CC1 9303188 BIHQUWHRCSYOLC-LPHOPBHVSA-N 479.890 4.752 0 50 JJAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)c1 12190925 BGYBCEXERXMWII-OAQYLSRUSA-N 476.621 4.594 0 50 JJAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 12279203 MRVNXPRHYMNJCT-DEOSSOPVSA-N 477.992 4.886 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)Cc2cccs2)c(CCc2ccccc2)n1Cc1ccccn1 12456688 ACKQNZUUYCOQFT-UHFFFAOYSA-N 457.599 4.719 0 50 JJAA CCOc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1 14987556 OVXCRYCKYREKLF-AREMUKBSSA-N 474.649 4.723 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OCC)c1OCC 15822882 AEPQLTHFURPICV-UHFFFAOYSA-N 497.573 4.855 0 50 JJAA COc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2I)cc1 16212597 ZGJWQIIBXIHCDU-RCCKNPSSSA-N 498.320 4.709 0 50 JJAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 16448063 RHJSDIDKWOVFIR-IAGOWNOFSA-N 475.770 4.835 0 50 JJAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc1OC 20102025 QHZMSQMDDQJLGN-UHFFFAOYSA-N 456.424 4.993 0 50 JJAA CCOc1ccc(C(O)(C(=O)NCCOc2ccc(Cl)cc2)c2ccc(OCC)cc2)cc1 22782385 HGLWQNXOBTUPJI-UHFFFAOYSA-N 469.965 4.569 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)c1ccccc1 238997196 AACUZLCBCCBQFW-PAQFTFEBSA-N 479.532 4.656 0 50 JJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(OC)c4)[C@H]3C2=O)cc1 245325562 FTVXESHJNBLTRS-UBFVSLLYSA-N 458.514 4.535 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(CCc3ccccc3)CC2)N1CCc1ccccc1 299780994 CXBFAEFBOWPNBR-UHFFFAOYSA-N 467.613 4.771 0 50 JJAA COc1ccccc1Oc1ccc(NC(=O)C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1F 484452800 CKSRHVNYDGYHKT-HXUWFJFHSA-N 474.492 4.805 0 50 JJAA Cc1ccc(CN(C(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 1857799583 MIONTUNSDNPOHE-QFIPXVFZSA-N 482.602 4.575 0 50 JJAA Cc1cc(=NC(=O)N[C@H]2c3cccc(Br)c3CC2(C)C)[nH]n1Cc1ccccc1 1875336463 FNILKOPWZGIWFM-NRFANRHFSA-N 453.384 4.869 0 50 JJAA C[C@@](O)(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)C(F)(F)F 2325853102 DEJYKDBGZBVRFQ-QGZVFWFLSA-N 459.287 4.554 0 50 JJAA O=C(NCc1nc2c(s1)C[C@H](c1ccccc1)CC2)c1ccc2c(c1)nc(O)n2CC1CC1 2325875160 ISWVGKJWOJZPFW-GOSISDBHSA-N 458.587 4.811 0 50 JJAA O=C1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(I)cc1 671599 VQOJYMUQEVUJHV-HXUWFJFHSA-N 470.266 4.791 0 50 JJAA CCC(C)(C)[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(OC)cc3)c2C(=O)OC)C1 1200753 QYNTXYPOIKQCIB-AWEZNQCLSA-N 451.610 4.885 0 50 JJAA Cc1ccsc1CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 1442562 ZWUHCSBUQLUJPV-FQEVSTJZSA-N 485.581 4.908 0 50 JJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)c1 2760791 GGNAPSPRNKASKX-UHFFFAOYSA-N 498.329 4.854 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)cc1 2858273 ZWBZJFUOWYZSFW-UHFFFAOYSA-N 477.355 4.974 0 50 JJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NCCOC34CC5CC(CC(C5)C3)C4)cc2)c1 8868805 GEAIARQFORTBPM-UHFFFAOYSA-N 463.574 4.650 0 50 JJAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C/C=C/c3ccco3)CC2)[C@H]1OC 11974153 JMTIGGLTGSOELX-BVBPIHDZSA-N 472.585 4.835 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](N(C)CCc2ccccc2)C4)c1 12134719 OYUMSHKZHUSYKG-JOCHJYFZSA-N 473.642 4.741 0 50 JJAA Cc1cc(C)n2nc(C(=O)N(Cc3cccc(OCCc4ccsc4)c3)C[C@@H]3CCCO3)cc2n1 12244460 BUELGDWEEPROKR-DEOSSOPVSA-N 490.629 4.851 0 50 JJAA O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 12470048 MVDWYMWTGWJWRN-UHFFFAOYSA-N 497.457 4.610 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14747115 BSXVAPLSHQPKJJ-QFIPXVFZSA-N 478.593 4.784 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 15068192 RVGMSCFPIAKLAJ-LJAQVGFWSA-N 496.659 4.714 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCC1(c2ccccc2)CCCC1)CC3 15071495 VDFYEJBBIFVKAE-OAQYLSRUSA-N 470.642 4.860 0 50 JJAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 20478355 YTPZZZULCXTICZ-HOTGVXAUSA-N 471.362 4.624 0 50 JJAA COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc(OC)c1OC 25583113 FKKNOBIXNKMMDE-BCHFMIIMSA-N 460.486 4.683 0 50 JJAA COCCCN1C(=S)N[C@H]2c3cc(Cl)ccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 226931772 DOKMTTABUJZOTC-IPJJNNNSSA-N 480.417 4.625 0 50 JJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2C(=O)O)c1 248247069 MVCRBDJMNCHZKT-CPJSRVTESA-N 460.486 4.653 0 50 JJAA biogenic CSCC[C@H](NC(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)c1nnc2ccccn12 253394300 ABPAGKDDJSRUMH-PMACEKPBSA-N 453.999 4.774 0 50 JJAA COC(=O)C[C@H](c1cc2ccccc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623651 DBNQQLPDOQJAHW-OAQYLSRUSA-N 497.551 4.535 0 50 JJAA biogenic O=c1c(=Cc2cccc(Oc3ccccc3)c2)sc2nc(-c3ccc(Br)cc3)nn12 254858578 QYESYRHZENQPKF-UHFFFAOYSA-N 476.355 4.921 0 50 JJAA Cc1ccc(O[C@@H](C)C(=O)N[C@@H]2CCN(C(=O)c3cnc(C(C)C)s3)[C@@H]2C)c(Br)c1 2325839537 WUFQHOHEOXYWDO-HLLBOEOZSA-N 494.455 4.524 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 708343 MYKXVWQBRKFARL-NRFANRHFSA-N 452.967 4.549 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 999495 DBBJOUHFCSLXGJ-PKOBYXMFSA-N 463.891 4.907 0 50 JJAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)c(Cl)cc1Cl 1136390 VHYBDSWRGLVYII-UHFFFAOYSA-N 485.418 4.795 0 50 JJAA COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 2798347 KAADGRSMZPQHRX-KRWDZBQOSA-N 481.345 4.867 0 50 JJAA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1Cl 2867063 NUOUQLYTAUGOCC-UHFFFAOYSA-N 493.814 4.696 0 50 JJAA O=C(Cn1cccn1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 11812796 JGAPXUJWASEZHA-MUUNZHRXSA-N 486.660 4.655 0 50 JJAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1OC(C)C 12382816 SKBNLQYGYRBVQE-UHFFFAOYSA-N 465.590 4.956 0 50 JJAA O=C(c1nc2sccn2c1CN1CCCN(c2ccccc2)CC1)N1CCCCCCC1 15073382 NUCCNTXAUQTXKK-UHFFFAOYSA-N 451.640 4.514 0 50 JJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@@H](CO)C1)C(=O)c1sccc1C 20166643 SZLVHSQDKFPWNC-GOSISDBHSA-N 488.053 4.756 0 50 JJAA CC(=O)Nc1ccc(CN2CCOc3ccc([C@@H](O)c4c(F)cccc4Cl)cc3C2)s1 55575983 ZNQYSMCAYZLDJO-HSZRJFAPSA-N 460.958 4.975 0 50 JJAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 252694046 HONJASKKANWMMO-WGSAOQKQSA-N 497.975 4.732 0 50 JJAA biogenic CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)NCC(C)C)C(C)C 888088501 CIGOQGPPBPOHCX-SANMLTNESA-N 490.652 4.849 0 50 JJAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc4ccccc4nc3N3CCOCC3)nc2-c2ccccc2)o1 1848443913 LBWFFPWLVYJPHQ-UHFFFAOYSA-N 480.524 4.763 0 50 JJAA COc1cc(NC(=O)c2ccco2)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC 1875390353 HARWSJGKAXJYKV-VTKOLAJRSA-N 452.551 4.884 0 50 JJAA Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N[C@H](Cc1ccccc1)c1nc3ccccc3s1)C2=O 2325877445 RJOVHXRTJVMXMH-VGOFRKELSA-N 469.566 4.689 0 50 JJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3N2)c1 884124 RTFBTXMAKKBYMS-VXKWHMMOSA-N 485.510 4.514 0 50 JJAA Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1 1076194 YWLRQEOGFSJYDH-KRWDZBQOSA-N 458.967 4.705 0 50 JJAA Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1 1083585 GHTPVMULAIOTMX-UHFFFAOYSA-N 467.978 4.903 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccccc1 1149618 DWPYUJNHHLVMHF-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA COc1ccc(OC)c(NC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CC(C)(C)CC3=O)c1 2840645 YYZFHQGUUMGUFI-UHFFFAOYSA-N 460.530 4.571 0 50 JJAA CC[C@H](COC)NC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 12157433 OAOMDFVMUXEDCI-GOSISDBHSA-N 465.554 4.660 0 50 JJAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN([C@@H](C)CCc1c[nH]c3ccccc13)C2 14537950 USFHJWBBMJRYMG-FQEVSTJZSA-N 485.632 4.702 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](NCCc1c[nH]c2ccccc12)CC3 14969857 VKSQCFZRLMTXGR-LJQANCHMSA-N 472.589 4.816 0 50 JJAA Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 43203531 AYCPARAPKDAOEN-LJQANCHMSA-N 490.637 4.530 0 50 JJAA investigational CN(Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3cccs3)C2)cc1)Cc1nccs1 55090618 QWYHEVHJYGRIOW-FQEVSTJZSA-N 455.649 4.697 0 50 JJAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3)sc2c1 101034470 QEFKNHNSCDDWSR-UHFFFAOYSA-N 458.572 4.978 0 50 JJAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)N2CCCCC2)cc1 1775976301 QAUIJSGKFZNUGP-HSZRJFAPSA-N 463.578 4.878 0 50 JJAA CC[C@H](CNC(=O)Nc1ccc(Oc2ccnc(C(=O)NC)c2)c(F)c1)Oc1ccccc1C 1875326190 DPTXHBXWVRWUAC-GOSISDBHSA-N 466.513 4.660 0 50 JJAA O=C(CCc1cncc(F)c1)N[C@@H]1CCCC12CCN(C(=O)c1cccc3ccccc13)CC2 1875359115 UZRVARXLIQTTTO-RUZDIDTESA-N 459.565 4.898 0 50 JJAA CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1 1111674 KWSMSJWGPFUOGQ-QFIPXVFZSA-N 470.558 4.599 0 50 JJAA aggregator Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 1128146 SYXLURAEYPRMHM-JOCHJYFZSA-N 456.361 4.826 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccccc2)cc1 1149847 VUQHYUAAIJJZCM-UHFFFAOYSA-N 456.589 4.641 0 50 JJAA CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1 1164975 KTIPVKUYIZLDGR-UHFFFAOYSA-N 478.504 4.946 0 50 JJAA CCc1ccc(OCc2ccc(C(=O)NCCn3nc(C)c(Br)c3C)cc2)cc1 2796487 BVFLHAIAIUTDJO-UHFFFAOYSA-N 456.384 4.834 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3cc(OC)ccc3F)cnc2n1C 14538599 XAXPQJZTOQDKMO-UHFFFAOYSA-N 490.535 4.691 0 50 JJAA COc1cccc(Cn2c3c(cc(-c4ccccc4)c2=O)CN(Cc2ccc(OC)c(O)c2)CC3)c1 14540554 MRRHVTLXOIGQPI-UHFFFAOYSA-N 482.580 4.845 0 50 JJAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)c1cccc(Cl)c1 14981512 KKANPOSZOOWZIH-UHFFFAOYSA-N 494.035 4.788 0 50 JJAA Cc1cc(C)n(CCC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)n1 15004327 FRXYVIVZOBDFEW-AREMUKBSSA-N 479.596 4.858 0 50 JJAA C[C@@H](NC(=O)c1ccoc1)C(=O)N(C)Cc1ccccc1Oc1ccc(Br)cc1F 1875330948 JDPWAYOXRAQRMZ-CQSZACIVSA-N 475.314 4.750 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 1110462 MQQWPWZVDINGFZ-VWLOTQADSA-N 456.542 4.707 0 50 JJAA CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2F)n1C 1117234 NQGYBUYOYGYENI-IBGZPJMESA-N 490.004 4.856 0 50 JJAA CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc12 1130464 PMJUHMWUKPUEEQ-UHFFFAOYSA-N 466.493 4.652 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1OC 1213560 UROLSLRWSYCFDU-WIYYLYMNSA-N 474.483 4.533 0 50 JJAA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1C 2058354 OKOUOCUYXAEYFH-SANMLTNESA-N 472.541 4.858 0 50 JJAA CCOc1ccccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 9968780 QELBRZKXRMAFQW-UHFFFAOYSA-N 492.641 4.762 0 50 JJAA O=C(Cc1ccc(F)cc1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@@H]2CCCCO2)C1 11965182 VJAYXFXVRDVESD-VWLOTQADSA-N 476.548 4.799 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 12099427 IJHLRQQPYVJLET-LIFWAIPISA-N 464.581 4.861 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C2CCCCC2)cc1OC 12382999 VSTPIBBQGWQPSP-UHFFFAOYSA-N 474.623 4.789 0 50 JJAA O=C(/C=C/c1ccccc1Cl)NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1 14973834 RHSUJKQKUSMBEV-SJFMBGHLSA-N 469.010 4.581 0 50 JJAA CCCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 231429927 GZLCSPPJSQKJKI-UHFFFAOYSA-N 464.631 4.880 0 50 JJAA COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)CSc2nnc[nH]2)[C@H]3c2ccc(OC)cc2)cc1 253392132 GJNXCRYDTJDWJC-XQJLCYBFSA-N 489.601 4.737 0 50 JJAA COc1ccc([C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1O 253471563 VDLMMTSTLUULQB-MRXNPFEDSA-N 463.408 4.548 0 50 JJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2cc(Br)ccc2F)n1 2325863628 QMIKOBDXSNNBHK-UHFFFAOYSA-N 479.103 4.833 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1012543 VDFGORIDNMNTAZ-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(C(F)(F)F)c2)cc1 1109530 VMQGOWPKGMYYRY-UHFFFAOYSA-N 488.531 4.794 0 50 JJAA COc1ccc(Cl)cc1C(=O)NCc1cccc(CNC(=O)c2cc(Cl)ccc2OC)c1 1116480 PMDOZEZRKXFOEY-UHFFFAOYSA-N 473.356 4.871 0 50 JJAA COc1ccc(NC(=O)c2cccc(Br)c2)cc1CN1C(=O)c2ccccc2C1=O 1126389 RUQZBNFUPKGVSR-UHFFFAOYSA-N 465.303 4.506 0 50 JJAA COc1cc(NC(=S)NC(=O)/C=C/c2ccco2)ccc1NC(=O)c1cc2ccccc2o1 1180878 HTCVIVLHKMNZDP-PKNBQFBNSA-N 461.499 4.813 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccccc1 1219154 HBERSEIEALEIGB-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1Br 1868146 USNMFLKWQYZGNJ-UHFFFAOYSA-N 488.363 4.738 0 50 JJAA Cc1nc([C@H](C)NC2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)cs1 12036643 UPOMAISHBUNVMO-KRWDZBQOSA-N 452.599 4.840 0 50 JJAA CC(C)(C)CN1CCN(c2cccc3c2C(=O)N(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1 12150642 LEYVXOBTINIDMF-UHFFFAOYSA-N 459.512 4.670 0 50 JJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)[C@@H]3CCCCN3C)CC2)cc1OC 12150874 SEYZRNWBLHLZFD-QHCPKHFHSA-N 480.584 4.507 0 50 JJAA COC(=O)c1sc2nc(CN3CC[C@@](O)(c4ccccc4)[C@H]4CCCC[C@H]43)ccc2c1NC(C)=O 12152027 MRWQHNUKZJJDGC-OREGWCPLSA-N 493.629 4.694 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccccc3)cc12 14749976 YPVSKKQVKDTSED-YLJYHZDGSA-N 464.566 4.599 0 50 JJAA Cc1csc(CN(C)[C@H]2CCc3c(sc4ncn(Cc5cccc(Cl)c5)c(=O)c34)C2)n1 23130117 SMBSWNNOSAUBRY-KRWDZBQOSA-N 471.051 4.914 0 50 JJAA COc1ccc(Br)cc1CN1CCC(O)(c2ccc(Br)cc2)CC1 23282653 OKVFVAJQDZIZQN-UHFFFAOYSA-N 455.190 4.704 0 50 JJAA COc1ccc(N2C(=O)C[C@@H](SC(=N)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)C2=O)cc1 101129804 ZKVNEUJUGDPZNB-DNQXCXABSA-N 484.581 4.846 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3OC)C2)c1 170615710 PQKPTSNNXWQILN-DEOSSOPVSA-N 466.559 4.561 0 50 JJAA CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2n1C)N1Cc2ccccc2C1=O 252499019 RTTXWCSAOCCETA-AOYPEHQESA-N 466.585 4.654 0 50 JJAA Cc1noc(C)c1CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21 1875365326 LWKFYGOGHADNNH-HHHXNRCGSA-N 494.551 4.928 0 50 JJAA C[C@@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)c1c[nH]c2ncccc12 2325862476 VSOUYGGLYFWRHH-MRXNPFEDSA-N 456.527 4.964 0 50 JJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 974551 UKHAMESSIVEFMA-UHFFFAOYSA-N 454.529 4.559 0 50 JJAA CCOc1ccccc1N1C[C@@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 1072522 NLRDOMFLWHGZLZ-ZDUSSCGKSA-N 451.748 4.801 0 50 JJAA COc1cc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc(OC)c1OC 1112934 KPTKJAXSOLRVNT-UHFFFAOYSA-N 484.306 4.930 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1117444 YXSDERMSPLPDDN-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA O=C(c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1 1148912 ORHNZCUOIZGCPJ-UHFFFAOYSA-N 474.630 4.912 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(C)=O)ccc3OC)C(=O)[C@H]12 1161243 RQGKGXMSHSDFNT-OKHMJZBSSA-N 451.522 4.859 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2)c1C 1182373 DFSYARPYWIUZPL-UHFFFAOYSA-N 468.531 4.512 0 50 JJAA COc1cccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)c1 2821551 RJAGGJIBCQQOMQ-JOCHJYFZSA-N 451.906 4.828 0 50 JJAA COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C)c1)C(F)(F)F 3619688 QFIPFSJZVBBJCV-KRWDZBQOSA-N 465.350 4.559 0 50 JJAA CCCc1nc2sc3c(c2c(=O)n1NC(=O)COc1ccc(Cl)cc1Cl)CCCC3 8386510 UAELGPSNXRGZQH-UHFFFAOYSA-N 466.390 4.745 0 50 JJAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)c(OC)c1 8589973 KSUIHBUMAMXFLY-DEOSSOPVSA-N 467.529 4.890 0 50 JJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@@H](c1ccccn1)C(F)(F)F 11912473 BTCOZDLZCFQINP-ZEQRLZLVSA-N 455.480 4.626 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(C(=O)c1sccc1Cl)CC2 12149255 UHHBDXMBWSEYDW-HNNXBMFYSA-N 456.917 4.979 0 50 JJAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 14982513 HKXIZWCSQPIUDH-UHFFFAOYSA-N 477.483 4.696 0 50 JJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)c1scc3c1CCCC3)CC2 14982999 DQCUCSQCLOBXEL-QFIPXVFZSA-N 460.603 4.694 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)O3)c1 14992719 DIVWKFCRNNRHLD-DNVCBOLYSA-N 459.970 4.649 0 50 JJAA COc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccc(Br)cc1 226337202 ASSLLHLOJQVFHX-QPJJXVBHSA-N 489.103 4.739 0 50 JJAA COc1ccccc1N(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)C(=O)c1ccc(Cl)c(Cl)c1 239310223 IGDLZOWSMBRSLB-JYAQHJJYSA-N 497.378 4.659 0 50 JJAA Cc1cccc(-c2nnc(COC(=O)[C@H](C)SCC(=O)Nc3ccc(Br)cc3)o2)c1 1875254310 ASQRDVDSJFXYTF-AWEZNQCLSA-N 490.379 4.611 0 50 JJAA CN(C(=O)c1ccccc1C(=O)N1CCC[C@@H]1Cn1cc(C2CCCCC2)nn1)c1ccccc1 1875343274 GZJYYKSSZYOZML-HSZRJFAPSA-N 471.605 4.907 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 682015 QWVHBYZPLSQTHW-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1 796709 KVPYSVPPDKPJRM-FQEVSTJZSA-N 450.560 4.827 0 50 JJAA CCn1c(SCC(=O)c2ccccc2)nnc1-c1nnc(SCC(=O)c2ccccc2)n1CC 1123696 DETZZOZYPNPDFZ-UHFFFAOYSA-N 492.630 4.526 0 50 JJAA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2C1=O 1165188 FZKZPEQCHUFRPN-UHFFFAOYSA-N 484.291 4.842 0 50 JJAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1172224 HRRUZXDJZUECAN-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2cc(C)cc(C)c2)cc1OC 1191551 LFICVJZNHHCAHU-UHFFFAOYSA-N 482.602 4.771 0 50 JJAA CCOCCOC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 1774158 NMXPLFXVIQJMMM-UHFFFAOYSA-N 478.383 4.957 0 50 JJAA CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C(=O)N(CC)CC)c1C 2082033 ODKVGHISWSIBDM-UHFFFAOYSA-N 478.439 4.663 0 50 JJAA COCCNC(=O)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 2678635 VVSKEXKGHWYQCW-QJOMJCCJSA-N 450.922 4.666 0 50 JJAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCN(C(=O)OCC)C2 4150897 VLXIZUSDFCDCGM-UHFFFAOYSA-N 460.596 4.594 0 50 JJAA O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)CCc2ccc3c(c2)OCO3)C1 12134693 NGBFGGWXSCHSKB-CTNGQTDRSA-N 488.506 4.520 0 50 JJAA COc1ccc(CCNC2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)cc1 12247664 XALZZBVSBDDOQS-QFIPXVFZSA-N 457.618 4.987 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@H]45)c3n2)cc1 12370986 NFAWVCDHKYVBKD-LAUBAEHRSA-N 488.510 4.845 0 50 JJAA CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21 13672828 KSLCYQTUSSEGPT-MRXNPFEDSA-N 458.343 4.961 0 50 JJAA in-vitro CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 14542414 FHZYHOSFODRBMB-UHFFFAOYSA-N 478.980 4.814 0 50 JJAA CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NCC(C)C)cc3c2)CC1 14984486 VPLNZISJEBRPRX-UHFFFAOYSA-N 450.579 4.701 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 14995659 RQOMDMDKFZFAPG-NEKDWFFYSA-N 488.609 4.707 0 50 JJAA Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 16192555 ZZTSOZAGQULWTA-UHFFFAOYSA-N 484.025 4.929 0 50 JJAA COCc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 39485584 DLTUWYRDBKKSEX-UHFFFAOYSA-N 469.998 4.979 0 50 JJAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc2c1OCCO2 409414322 SWCPETAMYKDARM-HSZRJFAPSA-N 473.529 4.852 0 50 JJAA CC[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CN(C(=O)OC(C)(C)C)C1 685943641 HFURRXPMVUPMDH-QHCPKHFHSA-N 480.561 4.720 0 50 JJAA CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)Nc2cc(C)on2)c1 1875343859 WWQMHVIHLXTHBC-UHFFFAOYSA-N 468.362 4.753 0 50 JJAA COc1c(Cl)cc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2OC)CC1 625554 YTPINOYVYBPIAY-UHFFFAOYSA-N 492.186 4.916 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(I)cc3)cc2)cc1 673993 RDSQIYBFRZUDSI-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 678252 XFLHDKKGGHRMTM-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 824257 HDGAPZPPUHXXDM-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cncc(Br)c1 977563 FCTQVXRNOCAAHM-UHFFFAOYSA-N 452.337 4.514 0 50 JJAA COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC 1124811 OGJNBTMFHQHQEZ-AWEZNQCLSA-N 467.576 4.527 0 50 JJAA O=C(NC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1156832 VYDPUUMPXMLVIN-AREMUKBSSA-N 458.517 4.780 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(Cl)c(Cl)c1 1164567 CRSZCYVYDOYLKY-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1168029 RYALULBFWSNCBV-UHFFFAOYSA-N 490.581 4.999 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1170040 RKXIJANVHKFVFM-UHFFFAOYSA-N 452.576 4.961 0 50 JJAA CCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 1818114 REHQMQGQELQQRO-SFHVURJKSA-N 458.352 4.571 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4ccccc4Cl)c3n2)cc1 2770362 KSPCJQCNIYXPTJ-UHFFFAOYSA-N 456.880 4.968 0 50 JJAA O=C(COc1ccccc1C(=O)NCCOc1ccc(Cl)cc1)Nc1cccc(Cl)c1 2862609 WHPFENCUCBOUPN-UHFFFAOYSA-N 459.329 4.820 0 50 JJAA Cc1ccccc1N(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2886158 JGDXBJZKTIIESC-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(C)cc1)C[C@H]2C(F)(F)F 2946904 ZVVARXDCHRKJJZ-IRXDYDNUSA-N 471.955 4.967 0 50 JJAA CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 2983347 AYAKPRNJHVSWJC-JTQLQIEISA-N 461.640 4.594 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CCCC2 3173583 MTSNJLKUYXRFDP-UHFFFAOYSA-N 472.617 4.792 0 50 JJAA O=C(C[C@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc(Br)cc1 9926187 DZIXFLCTRFENBD-UPXASZCJSA-N 462.343 4.970 0 50 JJAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 11786613 PWLIWYBIUAJLRL-QHCPKHFHSA-N 494.643 4.904 0 50 JJAA COc1ccc(S(=O)(=O)N2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)cc1 11790620 QOEKLXGSLSUECA-UHFFFAOYSA-N 476.554 4.502 0 50 JJAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)CCc1nc2ccccc2[nH]1 11909042 MUJXUQCGOXBPQM-UHFFFAOYSA-N 493.567 4.957 0 50 JJAA COc1ccc(-c2ccc(C(=O)NC[C@H]3Cc4cc(-c5cnccn5)cc(Cl)c4O3)o2)cc1 12099422 COMMWFJUKCCCAB-LJQANCHMSA-N 461.905 4.799 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)N3CCC[C@H]3c3nccs3)cc(NC(=O)C3CCC3)c21 12126050 QADKPMDQLHQQKN-NRFANRHFSA-N 486.601 4.808 0 50 JJAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)C3CCCCC3)cc12 12454040 XKPSQZGKUUUCFF-UHFFFAOYSA-N 493.604 4.791 0 50 JJAA Ic1ccc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)o2)cc1 13643304 RHIUNMGPAUVSJR-UHFFFAOYSA-N 468.254 4.721 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)c(Br)c3)[C@H]2C(=O)N1Cc1ccccc1 137908309 XXVFAWFFGVBSGV-YPAWHYETSA-N 481.321 4.635 0 50 JJAA Cc1ccc(C(C)C)c(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239402982 RJKORBCHILAKRR-IFPWGGSHSA-N 469.581 4.688 0 50 JJAA Cc1cc(Cl)cc(-c2cncc(NS(=O)(=O)c3ccccc3)c2)c1OC1CCNCC1 1875329526 AZCUZDJOZZOYIP-UHFFFAOYSA-N 457.983 4.642 0 50 JJAA CCOC(=O)c1ccn(-c2cccc(CNC(=O)C/C=C/c3ccc(Br)cc3)c2)n1 2325823848 GGAHUSQMZPKMIX-SNAWJCMRSA-N 468.351 4.531 0 50 JJAA O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1 827251 JOYQJNOBYSQGIC-UHFFFAOYSA-N 488.949 4.579 0 50 JJAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cccc3ccccc23)cc1 949157 LHTYZECLDHMTJC-AREMUKBSSA-N 472.566 4.603 0 50 JJAA CCN(CC)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)c(C)c1 1083210 ONBIYFJAWFNEHK-RUZDIDTESA-N 465.619 4.786 0 50 JJAA CCOc1cccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1OC 1159735 ZWOJXLZVKDSUEE-GOSISDBHSA-N 475.368 4.933 0 50 JJAA C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O 8417707 WBQXQPVNRFHHAS-CYBMUJFWSA-N 493.313 4.757 0 50 JJAA CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC[C@@H](C)C2)c2sccc23)cc1 8589370 IODILPHLSYJELG-OAHLLOKOSA-N 455.609 4.532 0 50 JJAA Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)CCc1ccccc1 11790032 WZRLTZWOBRIDFA-UHFFFAOYSA-N 493.560 4.839 0 50 JJAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3sccc3C)CC2)[C@H]1OCc1cccnc1 11840663 QXDPNPYJGLPCJZ-RSXGOPAZSA-N 489.641 4.792 0 50 JJAA COc1ccc(CCC(=O)Nc2ccc(-c3nc(CNC(=O)c4ccoc4)c(C)o3)cc2)cc1 12135899 GGFPJUVCUQSMRT-UHFFFAOYSA-N 459.502 4.753 0 50 JJAA O=S(=O)(c1ccc(Cl)s1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 12246253 CXIPUFBUUHTXJO-UHFFFAOYSA-N 487.050 4.957 0 50 JJAA COc1ccc2cc([C@H](C)NC(=O)c3cn(CC4CCCCC4)cc(C(=O)N(C)C)c3=O)ccc2c1 12325552 WCTMSVBWSIDUSI-IBGZPJMESA-N 489.616 4.783 0 50 JJAA CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 195405623 PRPDZNDCOIZYDH-KYDAEMDSSA-N 477.399 4.639 0 50 JJAA COC(=O)CC[C@@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 247867703 YLTSIGBAKSDRNV-RCZVLFRGSA-N 489.582 4.671 0 50 JJAA CN(C)c1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cc1 1875306509 ITIVFBDCPRVKDN-QFIPXVFZSA-N 459.409 4.925 0 50 JJAA CN(C[C@@H]1CCN(C(=O)C[C@@H]2CCC[C@H]3CCCC[C@@H]23)C1)c1nccc2c1C(=O)OC2(C)C 1875338037 MHCOBMHPUPUTOI-JSXRDJHFSA-N 453.627 4.768 0 50 JJAA NCc1ccc(-c2cccc(C(=O)N[C@@H](CN3CCCC3=O)c3cccc(C(F)(F)F)c3)c2)cc1 2325853614 WRRSIKIXBYUXMN-DEOSSOPVSA-N 481.518 4.925 0 50 JJAA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 1066715 WLGHQBBAXOQWTE-UHFFFAOYSA-N 468.351 4.630 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1148508 ZCAQUYLQSRHVHA-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA Cc1ccc(CNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1177650 CQNVOUWEKDTOBS-UHFFFAOYSA-N 477.413 4.809 0 50 JJAA O=C(N[C@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2564721 TVBAVBWXRDHONF-JOCHJYFZSA-N 466.331 4.984 0 50 JJAA in-vitro Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@H]3CCO[C@@H](C(C)C)C3)c(C)o2)c1 12098526 IIBKFPFVCXOCAA-FDDCHVKYSA-N 465.550 4.871 0 50 JJAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 12152385 CINCCWBKCAXULG-HSZRJFAPSA-N 468.557 4.525 0 50 JJAA COC(=O)c1c(C(=O)OC)c2cccc(-c3ccccn3)n2c1C(=O)c1ccc(Br)cc1 25784011 STSUQVNETCRKIB-UHFFFAOYSA-N 493.313 4.568 0 50 JJAA O=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)Cc1ccc3c(c1)CCCO3)C2 1875279582 ZYOQVEYGUZPQAH-UHFFFAOYSA-N 459.521 4.922 0 50 JJAA O=C(NC1CCC(C2CCC2)CC1)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 1875334359 LAIOOENLMBQMKY-UHFFFAOYSA-N 497.592 4.969 0 50 JJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 676955 ONKLBZCVVIUZAU-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA COc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)cc1OC 942639 NUYGEZKZUXNOHX-UHFFFAOYSA-N 450.878 4.719 0 50 JJAA CCn1ncc(CN(C)C(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)c1C 1009279 NHTBORHSASPLCD-UHFFFAOYSA-N 470.499 4.829 0 50 JJAA Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCCCCC1 1136820 VYNBBMKESISYBK-UHFFFAOYSA-N 482.558 4.624 0 50 JJAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1173017 SWYFAMXNLNCBOA-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA Cc1ccc(C)c(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)c1 1209511 CQHOXESZJFUILY-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCCCC1 2862530 LPQYYLJKHDKYPP-UHFFFAOYSA-N 462.413 4.883 0 50 JJAA CCOC(=O)C1=CN(CCCOC)C=C(C(=O)OCC)C1c1ccccc1OCc1ccccc1 16426590 XEQVQTDIAUJDFM-UHFFFAOYSA-N 479.573 4.595 0 50 JJAA CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1CC2 19792417 PZNUHALATWNVBQ-UHFFFAOYSA-N 476.665 4.852 0 50 JJAA biogenic CN1CCN(C(=S)SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1 19840672 HEZMXRFVQCLQOY-UHFFFAOYSA-N 450.054 4.735 0 50 JJAA COCCn1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21 225429161 MMKFPFAKOUNXJZ-CHIIJNELSA-N 461.650 4.642 0 50 JJAA CC[C@@H](C)Cc1nc(CCN2CCCCC2=O)n(-c2ccc(Br)c(Cl)c2)n1 1875348849 DTVNBNLZPWEYKC-CQSZACIVSA-N 453.812 4.827 0 50 JJAA Cc1cc(Br)cc(-n2nc(CCC(C)(C)C)nc2-c2cn([C@H]3CCOC3)nn2)c1 2325840072 OAVSAUJAPWABPR-INIZCTEOSA-N 459.392 4.537 0 50 JJAA O=S(=O)(c1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1)N1CCOCC1 712709 PUOKKQLDIFPRKY-UHFFFAOYSA-N 451.573 4.728 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cccc(Br)c2)cc1 1171131 PCWIFDSHBAKJQE-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2cccnc2)cc1 1246494 DOHADFNTVADBNL-UHFFFAOYSA-N 476.558 4.720 0 50 JJAA CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)n1 2886144 FYPPKDIMHXHERC-UHFFFAOYSA-N 462.984 4.568 0 50 JJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1 8612187 ZCLXXLZLPZNUDQ-UHFFFAOYSA-N 476.554 4.877 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cccs3)C2)n1 11978803 XWQWXBYPQZSMNN-INIZCTEOSA-N 471.579 4.629 0 50 JJAA COc1cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc(I)c1OC 12380041 DZSDCSBTPNTQDD-VQHVLOKHSA-N 475.282 4.952 0 50 JJAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(C[C@@H](C)CCC=C(C)C)CC2 14541058 FYHUBJUCECRWLD-QHCPKHFHSA-N 485.669 4.713 0 50 JJAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1)c1ccc(F)cc1 239433767 YKRPDZMBYFQBAY-PCZSWYTASA-N 497.522 4.795 0 50 JJAA CC(C)n1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCn2cnc3ccccc32)c2ccccc21 263587605 IWPXGTDIAYJAMU-QHCPKHFHSA-N 489.620 4.824 0 50 JJAA Cc1ccsc1C(=O)NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1 299776419 BGWUXHSPBOVQDG-UHFFFAOYSA-N 495.596 4.774 0 50 JJAA COc1ccc(-c2cc(C(=O)NCC[C@@H]3C(=O)Nc4ccccc43)c3ccccc3n2)cc1OC 917370737 ZYNQTHNHNQVJAG-FQEVSTJZSA-N 467.525 4.775 0 50 JJAA Cc1ccc(Cn2cc(C(=O)N3CCN(CCN4[C@H](C)CC[C@H]4C)CC3)c(-c3ccc(C)cc3)n2)cc1 1875325441 NQRQJPDHZJMTTJ-CLJLJLNGSA-N 499.703 4.846 0 50 JJAA O=C(N[C@@H](CNC(=O)[C@@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccc(F)cc12 1875361689 YZDLLZNXZXIHOE-DQEYMECFSA-N 453.517 4.915 0 50 JJAA O=C1[C@@H](Nc2ncnc3sc(-c4ccccc4)cc23)CN1c1ccc(Br)cc1 1875388007 JLJYCARYXDKUGG-KRWDZBQOSA-N 451.349 4.948 0 50 JJAA C[C@H]1CN(c2cccc3cnccc23)CCN1C(=O)C(=O)Nc1nc(C(C)(C)c2ccccc2)cs1 2325873896 XZPAFOSJYORVLR-IBGZPJMESA-N 499.640 4.693 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC(C)C 1002284 URTUESMPDRAQJX-UHFFFAOYSA-N 455.536 4.539 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(Cl)cc2)cc1OC 1116464 ICWRWKUZUJGNKY-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OC(c1ccccc1)c1ccccc1 1135859 OIDUEFNFHFYOGC-UHFFFAOYSA-N 490.515 4.550 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2OCC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1208404 BHEZMAFIHWEWCB-UHFFFAOYSA-N 488.993 4.971 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1220781 NGYIDAPWVMHAST-UHFFFAOYSA-N 452.576 4.961 0 50 JJAA Cc1nn(C[C@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(C)c1Br 2709679 GPGRGDFKSTXGQG-SFHVURJKSA-N 463.759 4.587 0 50 JJAA COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)COc1ccc(Cl)cc1)CC2 3005818 YBTPAJPKZFRKRL-JOCHJYFZSA-N 497.975 4.950 0 50 JJAA CC[C@@H](CCNC(=S)Nc1ccc(C(C)=O)cc1)NC(=S)Nc1ccc(C(C)=O)cc1 8892138 KUNBAPOSSSJHJH-IBGZPJMESA-N 456.637 4.534 0 50 JJAA COc1ccc(-n2sc3c(c2=S)-c2cc(OC)cc4c2N(C(=O)C4=O)C3(C)C)c(OC)c1 12402523 FXRVHHWFDBFQGJ-UHFFFAOYSA-N 468.556 4.739 0 50 JJAA CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 13936408 REMYPOVENIKIHI-UHFFFAOYSA-N 457.577 4.704 0 50 JJAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)COc3ccccc3)C4)cccc2n1 14532442 LXQGXPQNZHZWPB-UHFFFAOYSA-N 479.580 4.746 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C)s2)CC3)c1 14961738 OEMKBTBXNFBMBF-QHCPKHFHSA-N 465.667 4.840 0 50 JJAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(CCc2ccccc2)CC1 16392048 ISFFXKMWPJDROD-UHFFFAOYSA-N 456.977 4.951 0 50 JJAA CCn1c(O)nc2cc(C(=O)NCc3cccc(Oc4cccc5ccccc45)c3)ccc2c1=O 1875332556 YHIJPHDGHBWPKJ-UHFFFAOYSA-N 465.509 4.998 0 50 JJAA Fc1ccc([C@@H]2CN(c3nc(Sc4ccccn4)nc(Sc4ccccn4)n3)CCO2)cc1 1875391205 YLKJZLULXCWBNG-SFHVURJKSA-N 478.578 4.681 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 637711 RENPQWBVQLWNME-UHFFFAOYSA-N 454.979 4.505 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1 754819 KZWIVQAMCYKSST-UHFFFAOYSA-N 466.744 4.551 0 50 JJAA COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O 854999 UAVNHVPXEVDNLG-UHFFFAOYSA-N 456.527 4.732 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc(C)c1C 1946563 XFLPOOLZMKODPG-UHFFFAOYSA-N 450.310 4.663 0 50 JJAA COc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccccc2Cl)cc1 2818626 BSDRGLHFBLHURC-QFIPXVFZSA-N 451.906 4.828 0 50 JJAA Cc1cccc(CSCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 2988094 UVUIQSLRXHUGRZ-UHFFFAOYSA-N 468.644 4.624 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc4nccnc34)CC2)[C@H]1OCc1ccccc1 11784225 JUPCHIVVUZSJIK-IHLOFXLRSA-N 492.623 4.940 0 50 JJAA Cc1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c(C)c1 12181943 HOOMMLSRKIGRIW-MUUNZHRXSA-N 488.657 4.662 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CCc2scnc2C)C1 12592635 IDHNTDFLFTUNAX-MRXNPFEDSA-N 450.004 4.704 0 50 JJAA COc1cccc(-n2c(CNC(=O)c3ccccc3F)nnc2SCCc2ccccc2)c1 14976121 SUBATHNUKKOQBW-UHFFFAOYSA-N 462.550 4.680 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSCc1ccccc1Cl 16448620 IOIDDFWKHQJNCB-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cc(Br)cs1 20214169 LQHMGNVCEVRVNF-UHFFFAOYSA-N 471.833 4.851 0 50 JJAA Cc1cc2nc(N3CCC(N4CCC([C@H](O)Cc5ccccc5)CC4)CC3)nc(C)c2cc1C 20862289 IOCHMDPXILUKOU-MUUNZHRXSA-N 458.650 4.839 0 50 JJAA CC(=O)O[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@@]12C 257348077 BDKULZHATVOEAZ-APTADKSPSA-N 469.416 4.589 0 50 JJAA O=C(Nn1c(SCc2ccccc2)nc2ccccc2c1=O)C(O)(c1ccccc1)c1ccccc1 952964816 WWQUBKFOSNCPCN-UHFFFAOYSA-N 493.588 4.695 0 50 JJAA C[C@@H]1C[C@@H](c2ccc(Br)cc2)CN1Cc1nnc(C(=O)Nc2ccccc2)s1 1460612527 VTCNGHSECCILIU-GDBMZVCRSA-N 457.397 4.931 0 50 JJAA C[C@H](C(=O)N1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1(C)C)S(=O)(=O)c1ccc(F)cc1 1462215353 CURPKNOCOVNWSI-KUHUBIRLSA-N 457.489 4.801 0 50 JJAA Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCOCC2)cc1 654147 AQWCUHKCNATJLM-UHFFFAOYSA-N 485.005 4.516 0 50 JJAA O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCc1cccc(C(=O)c2ccccc2)c1 1075072 REPUKANFJOPWSK-UHFFFAOYSA-N 468.292 4.564 0 50 JJAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)N1CCc2ccccc21 1141084 MXSXFWYOIRBPGY-UHFFFAOYSA-N 456.571 4.587 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1156199 UNWGHIALFQCYEX-AWEZNQCLSA-N 483.417 4.860 0 50 JJAA CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 2966893 ZRFHPDZARSBXNX-DEOSSOPVSA-N 460.555 4.814 0 50 JJAA biogenic O=C(c1cccnc1)[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccc4[nH]ccc4c2)CCO3)C1 12078429 KSWQTPZSJONFPM-VWLOTQADSA-N 494.595 4.693 0 50 JJAA Cc1[nH]c2ccc(C(=O)N3CCC(Oc4ccc(CN(C)Cc5cnn(C)c5)cc4)CC3)cc2c1C 12329808 LCSRDBOOJVCMEG-UHFFFAOYSA-N 485.632 4.834 0 50 JJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 12468141 LAQVGKMDNVFQRV-GXTWGEPZSA-N 472.924 4.572 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(OC)c(O)c3)cnc2n1CC(C)C 14540067 QHNPFSXKQRDOAQ-UHFFFAOYSA-N 492.532 4.651 0 50 JJAA CC[C@]1(C2CCN(Cc3cccc4ccccc34)CC2)NC(=O)N(CCc2scnc2C)C1=O 14884287 CMAMAPIOOAJBIA-HHHXNRCGSA-N 476.646 4.760 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)CCCc3cccs3)CC2)n(C)n1 14961051 FZKIIWVFLYNQBQ-VWLOTQADSA-N 492.689 4.735 0 50 JJAA COc1ccc(CC(=O)Nc2ccc(Br)c(NC(=O)c3ccccc3)c2)cc1OC 16157634 NVMNPDTTWNEVNV-UHFFFAOYSA-N 469.335 4.900 0 50 JJAA Cc1ccc(Br)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19789803 SSVCFOXCGJZGGL-UHFFFAOYSA-N 485.447 4.853 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 138615258 IPPSRKGTQIMDNV-BHDDXSALSA-N 479.330 4.509 0 50 JJAA COc1ccccc1-n1cc(CN2CCC[C@@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)cn1 252448882 JREHEUIYLUCZQT-FGZHOGPDSA-N 479.650 4.630 0 50 JJAA C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4ccc5c(c4)-c4ccccc4C5)CC3)cc2NC1=O 727390037 PIYYHAYDAQPSFR-KRWDZBQOSA-N 466.537 4.712 0 50 JJAA COc1cc(-c2nc(-c3cc4ccccc4nc3N(C)C)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526531 KXIIPTPVHMYJJO-UHFFFAOYSA-N 484.512 4.706 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(c3ccc(O)cc3)CC2)c1 1875255432 CZRBELRBDKPOLM-UHFFFAOYSA-N 464.587 4.830 0 50 JJAA Cc1oc(-c2ccccc2F)nc1C(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 1875334390 MEQAIKALBNWZQD-UHFFFAOYSA-N 470.460 4.640 0 50 JJAA COc1ccc(-c2cc3ncn(CC(=O)N[C@@H]4CCC(C)(C)c5ccccc5C4)c(=O)c3s2)cc1 1875352434 HBZLIYYTHZBZLR-HXUWFJFHSA-N 487.625 4.933 0 50 JJAA O=C(O)[C@@H]1c2cc(Br)ccc2CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1 2325877579 VEEXPPOUBQTDJV-QFIPXVFZSA-N 484.321 4.991 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cccc(Br)c1 688831 PXGHIXOVHNJUAW-UHFFFAOYSA-N 466.364 4.823 0 50 JJAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)ccc1OCc1ccccc1 831863 IPNCGVLLVXNTHW-SANMLTNESA-N 472.541 4.688 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)Cc2ccc(Cl)c(Cl)c2)cc1 1072778 SXSPLTXDELUSTG-UHFFFAOYSA-N 469.434 4.751 0 50 JJAA COC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1C 1078243 YSNHAGPTGXBBGD-UHFFFAOYSA-N 486.977 4.577 0 50 JJAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 1474773 VFDMVHHGWWYHGB-UHFFFAOYSA-N 451.935 4.779 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NC4C5CC6CC(C5)CC4C6)c3n2)cc1 2770443 QBVQPSVJVHISQJ-UHFFFAOYSA-N 452.505 4.897 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(Cc1ccc(NC(C)=O)cc1)CC2 12042655 PEDBIJBJMJHDSZ-IHLOFXLRSA-N 497.639 4.607 0 50 JJAA COc1ccc(CC(=O)NC[C@H]2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cc1 12244904 CHISOFBQYFVGFU-LJQANCHMSA-N 455.963 4.942 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccccc1)CC2 14535882 AXNSCLFPTWTRQO-UHFFFAOYSA-N 471.601 4.675 0 50 JJAA COc1ccc(C2(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccccc5F)CC[C@@H]43)CCCC2)cc1 14999483 TWJMHZXSXKSMPV-NLFFAJNJSA-N 464.581 4.799 0 50 JJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3c(F)cccc3Cl)C2)cc1 14999551 UMEATOUWKDODLQ-XXBNENTESA-N 489.016 4.605 0 50 JJAA Cc1cc(C)cc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 15002547 LJZGXCAKJLBKHP-MUUNZHRXSA-N 488.657 4.662 0 50 JJAA COc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NCC[C@H](c1ccc(F)cc1)c1ccco1)C2 104416815 VBPXCVHWHAIKRX-YADARESESA-N 466.553 4.739 0 50 JJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253612419 OMMPWAYKPXWRDV-XGCCVSQUSA-N 460.611 4.524 0 50 JJAA O=C(N[C@@H](C(=O)O)c1cnn(Cc2ccccc2)c1)OCC1c2ccccc2-c2ccccc21 306949006 APOOPHWOLWCVHC-RUZDIDTESA-N 453.498 4.596 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCc2ccncc2)cc1F 1775965088 CJBNESORPSHWSQ-FGZHOGPDSA-N 456.521 4.892 0 50 JJAA Cn1c(-c2cccc(NC(=O)[C@@H]3C[C@H]4COCC[C@H]4N(C(=O)OC(C)(C)C)C3)c2)nc2ccccc21 1875352500 JQPGHTISXVOXTD-ZRCGQRJVSA-N 490.604 4.841 0 50 JJAA CO[C@@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl)c1ccc(Br)s1 2325823713 BKHPUWWUZDCAOJ-RMLUDKJBSA-N 450.713 4.561 0 50 JJAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c(OC)c1 990085 SBDSFKQAHMHJFK-GDLZYMKVSA-N 467.521 4.864 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12 1091379 LRACYKLLBZLHMD-ZCOIRKDISA-N 486.365 4.897 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 1172221 FTKXQLUSKNUGOJ-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA O=S(=O)(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 1196420 XJLMETBIPVEIMI-UHFFFAOYSA-N 460.335 4.766 0 50 JJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)c1 2238931 GWRBPKPTDJEIQU-IZZNHLLZSA-N 468.513 4.517 0 50 JJAA CCNc1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1 2846326 GMNJAKAHORZIFS-UHFFFAOYSA-N 463.394 4.953 0 50 JJAA Cc1ccc(CNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2979355 DGYODBIBCCZGCJ-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3ccco3)ccc2c1NC(=O)Cc1ccccc1F 11785412 KHAOTNSUKIJGKW-UHFFFAOYSA-N 467.522 4.628 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)NCc3cc4ccccc4[nH]3)cc(NC(=O)C3CCC3)c21 12149176 NWZIUQZIIUBPRA-UHFFFAOYSA-N 478.556 4.785 0 50 JJAA COc1ccc(-n2c3c(cc(C(=O)NCCc4c(C)[nH]c5ccccc45)c2=O)C(=O)CC(C)(C)C3)cc1 12372359 MAPHTZVLUFUDAU-UHFFFAOYSA-N 497.595 4.763 0 50 JJAA Cc1nc2ccc(S(=O)(=O)N[C@H](C(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C)cc2s1 13118736 BGDQXCGGTXBCBY-SFHVURJKSA-N 495.051 4.809 0 50 JJAA COC(=O)c1cc(C)sc1NC(=O)c1noc(C)c1COc1cccc(C(F)(F)F)c1 13640924 NPOAGRZENRYEHD-UHFFFAOYSA-N 454.426 4.990 0 50 JJAA CC(C)Cn1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 15068025 PTFJCDBAVPRPAH-GOSISDBHSA-N 458.002 4.665 0 50 JJAA O=C(NC[C@H]1CCCO1)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 15684592 NURMDFVDFSEBAZ-MLPWYGTASA-N 450.922 4.666 0 50 JJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 19894482 HWTUCRVSRLRMOS-IFMALSPDSA-N 469.511 4.501 0 50 JJAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5C)oc4C)CC3)c2c1 20177577 ISPBXJLFKWEUAL-UHFFFAOYSA-N 473.573 4.781 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(C(F)(F)F)cc1 52606399 QALZMADIBPQZAZ-PXNSSMCTSA-N 462.541 4.842 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 239331203 KHEOTEULUYFYBH-WOYDTJKISA-N 459.373 4.544 0 50 JJAA CC(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 252505448 VROXTLJPYRTTSU-LOSJGSFVSA-N 452.558 4.644 0 50 JJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 263617743 PKGSCGPWJOYJGX-GOSISDBHSA-N 458.396 4.779 0 50 JJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(c4ccc5ccccc5n4)CC3)ccc21 915201302 SKXXRBHEGRQFSB-AREMUKBSSA-N 463.537 4.651 0 50 JJAA CC[C@H](C)n1ncc2c(C(=O)Nc3ccc(Oc4ccccc4C(N)=O)nc3)cc(C3CC3)nc21 1875253901 CNUGYLKSOPJWNI-HNNXBMFYSA-N 470.533 4.818 0 50 JJAA COc1ccnc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1F 1875302179 CPUFLLOPMWNCIO-QHCPKHFHSA-N 481.399 4.734 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2c(c1)OCO2 1108931 MNMKDFZIVNZPQW-NDEPHWFRSA-N 451.478 4.576 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2F)cc1 2810711 FPJYLOMJKUDLJM-UHFFFAOYSA-N 480.483 4.983 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1 2872123 NGXGNDJAMDEJHV-UHFFFAOYSA-N 478.492 4.689 0 50 JJAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 12332430 SONLQVFCUVZKDR-NRFANRHFSA-N 461.606 4.656 0 50 JJAA Cc1nc([C@@H](C)NC(=O)c2c(CCc3ccccc3)n(Cc3ccncc3)c(C)cc2=O)cs1 12451452 KHRCCBGXBYSGFO-LJQANCHMSA-N 472.614 4.641 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 15746548 SOUGLZWFUVZGFX-MRXNPFEDSA-N 497.231 4.770 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2)C4)cs1 20212228 KHSULEJEDUEVFC-SUMWQHHRSA-N 454.596 4.618 0 50 JJAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1cc(F)c(F)c(F)c1)CC3 20774332 FSRXQKVUEOBESW-QGZVFWFLSA-N 484.547 4.550 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3c(C)nn(C)c3C)ccc2c1NC(=O)c1ccccc1 55109424 QQUIWKUGBYRKIU-MRXNPFEDSA-N 491.617 4.879 0 50 JJAA CS(=O)(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618460 KOYDDPVSIJYANY-FQEVSTJZSA-N 454.602 4.773 0 50 JJAA Cc1nc(CC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)cs1 299768320 TVJUDWYQJSHHBM-DEOSSOPVSA-N 468.594 4.962 0 50 JJAA Cc1csc(N2CCC(C(=O)N3c4ccccc4CC[C@H]3C(=O)Nc3ccccc3)CC2)n1 1875253178 MAXRGVCMOAUPTR-QHCPKHFHSA-N 460.603 4.655 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(Cl)cc2)c2ccccn2)cc1 1875319424 BYPDVNSNLXUFGW-JOCHJYFZSA-N 487.025 4.917 0 50 JJAA CCc1cc(O)nc(-c2ccc(N3CCN(c4nc5ccccc5n4Cc4ccccc4)CC3)nc2)n1 2325852839 VNIOBVDXEYOUEB-UHFFFAOYSA-N 491.599 4.531 0 50 JJAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)sc2c1 651606 YGCNNIVBUMCKKS-UHFFFAOYSA-N 458.952 4.706 0 50 JJAA CSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccc(Br)cc1-2 1159663 ZZBIMBRZJYWREF-GOSISDBHSA-N 467.352 4.916 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1171205 SXBYSSKKZFKHFX-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)n2-c2ccc(C)cc2)cc1 1203198 DWBVGXOXDOSZFE-UHFFFAOYSA-N 487.581 4.577 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(F)cc2)cc1 2890192 IOPONRMQJHRFER-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 2952634 KBNQHTRJYHFEET-UHFFFAOYSA-N 472.371 4.636 0 50 JJAA Cc1ccccc1-c1nc(CN2CCC(C(=O)NC3CCN(Cc4ccccc4)CC3)CC2)c(C)o1 6577857 KJLIIGFWXGJRGV-UHFFFAOYSA-N 486.660 4.951 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)c(C)cc2C)c(C)c1 8754510 GRVWGMOTRLFSKJ-UHFFFAOYSA-N 458.605 4.546 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)n1 9130432 LFRFPGSZJVTOHS-MJGOQNOKSA-N 470.455 4.942 0 50 JJAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 9235741 QZBRCYZAYIBVFR-UHFFFAOYSA-N 478.961 4.971 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(OC(F)(F)F)cc1 11911621 QBRVCEXVAYNVPJ-XLIONFOSSA-N 478.540 4.721 0 50 JJAA c1ccc(CCSc2nnc(C3CCN(Cc4ccoc4)CC3)n2C[C@H]2CCCO2)cc1 12148846 DYQKFAXVVBKDSY-HSZRJFAPSA-N 452.624 4.765 0 50 JJAA CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 18285491 OLCMNLUIEBULJC-JYQLYUNWSA-N 451.522 4.608 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4c(OC)cccc4OC)CC3)ccc21 19773401 WJHIALBLEGGWGW-UHFFFAOYSA-N 457.574 4.790 0 50 JJAA Cc1c(C(=O)N2C[C@H]3CC[C@H]2C3)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 102635137 DCDODQQAVJVNFF-ICSRJNTNSA-N 462.619 4.785 0 50 JJAA CN(CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc2c(c1)C(=O)CCC2(C)C 1875361925 ILOKQYVWQDDQEY-UHFFFAOYSA-N 454.570 4.919 0 50 JJAA CCOc1cc(CN[C@H](CC2(OC)CCC2)C(=O)O)ccc1OCc1c(F)cccc1Cl 2325865778 QIIUIZIZFPWVJW-HXUWFJFHSA-N 465.949 4.959 0 50 JJAA O=C(CCNc1ncc(C(F)(F)F)cc1Cl)N[C@H](Cc1cc(Cl)sc1Cl)C(=O)O 2325877149 KLNZFECSWLJIMD-SNVBAGLBSA-N 490.718 4.736 0 50 JJAA O=C1N[C@@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)N1CCc1ccc2ccccc2c1 2325879057 GHTYHAXGCXXHPW-QFIPXVFZSA-N 462.347 4.789 0 50 JJAA O=C(NC1CCCC1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647457 NCWWZKXUFBKWLS-JKSUJKDBSA-N 457.294 4.978 0 50 JJAA COc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 1066617 CVEWGBKCBBDFKL-UHFFFAOYSA-N 455.967 4.625 0 50 JJAA CCc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1072269 FMDMOYUEDIVUFK-ZDUSSCGKSA-N 451.748 4.665 0 50 JJAA Cc1ccccc1CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1169746 MDNJTPHKJSIMMU-UHFFFAOYSA-N 462.493 4.526 0 50 JJAA CC(=O)c1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)cc1 1217102 GXFAOUKZHOIMIH-UHFFFAOYSA-N 450.420 4.969 0 50 JJAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCC1)Cc1ccccc1-2 2117643 UQZOPYFFCCSVLI-UHFFFAOYSA-N 476.598 4.931 0 50 JJAA biogenic O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867541 XURFLGDWWKVLDR-UHFFFAOYSA-N 472.932 4.675 0 50 JJAA O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1 3672572 VJYIHZYIBQTDLP-UHFFFAOYSA-N 484.890 4.930 0 50 JJAA COc1ccc(CN2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1OC 19851095 KMEPHKHLJNCEEN-UHFFFAOYSA-N 462.590 4.609 0 50 JJAA CC(=O)Nc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 55166576 VKPWAYYXIUABRB-XMMPIXPASA-N 479.650 4.648 0 50 JJAA CCCn1c(=O)c(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c2ccccc21 100705520 FPPXMMYIPQZQAA-UHFFFAOYSA-N 458.337 4.742 0 50 JJAA Cc1cc(=O)oc2cc(OCC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)c(Cl)cc12 252481365 CJZFVABRGUOFML-LJQANCHMSA-N 453.926 4.914 0 50 JJAA C[C@@H](NC1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1)c1cnn(-c2ccccc2)c1 299798625 TWIGJIGGIWYLDI-OAQYLSRUSA-N 466.589 4.839 0 50 JJAA COC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(Br)c(O)c(OC)c1 1772491296 VUKUCBZPMUJKGL-KRWDZBQOSA-N 450.329 4.781 0 50 JJAA Fc1ccc(N2CCN(c3ccc(-c4noc(-c5ccc(-c6ccon6)cc5)n4)cn3)CC2)cc1 2325878455 QCWZMMDYERVXQI-UHFFFAOYSA-N 468.492 4.919 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Br)c3)cc2)cc1 1116493 JOBPRSBAHPHTAJ-UHFFFAOYSA-N 475.364 4.535 0 50 JJAA O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)Nc1ccc(F)cc1 1145721 DXHCUUKOPLYBDI-XKZIYDEJSA-N 479.895 4.590 0 50 JJAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2ccco2)cc1 1168207 YJVVGHZIMQORCI-HZHRSRAPSA-N 487.468 4.544 0 50 JJAA Cc1ccc(CN(c2ccc(C(=O)NCCSCc3ccccc3)cc2)S(C)(=O)=O)cc1 2814552 NDGJFNWVZOEHGX-UHFFFAOYSA-N 468.644 4.624 0 50 JJAA O=C(COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)NCc1ccccc1 2818011 WLQZUTFGVHTVOJ-UHFFFAOYSA-N 469.566 4.762 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1 2933150 JKCGQUYCABIGJH-UHFFFAOYSA-N 475.035 4.828 0 50 JJAA Cc1cc2nc3s/c(=C/c4ccc(-c5ccc(Cl)c(C(=O)O)c5)o4)c(=O)n3c2cc1C 8816673 YZJVXHBESZEGQF-KEBDBYFISA-N 450.903 4.685 0 50 JJAA Cc1oc(-c2cccc(NC(=O)c3cnccn3)c2)nc1CNC(=O)c1cccc(-c2ccco2)c1 11969189 AOTISAMHQWAYLP-UHFFFAOYSA-N 479.496 4.882 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)Cc3cccc(OC)c3)cnc2n1CCC(C)C 14538122 NUEYVFFQVDKIET-QGZVFWFLSA-N 466.582 4.879 0 50 JJAA COCCN(C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccc(F)cc1F)C2 14981707 SGJLFHSZMAMIER-QHCPKHFHSA-N 470.541 4.532 0 50 JJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 17988902 ZNZCANSYRHLOLI-OALUTQOASA-N 475.770 4.835 0 50 JJAA CCn1cc(CN2CCN(C(=O)c3ccc4c(c3)c(C)c(C)n4Cc3ccccc3)CC2)c(C)n1 20616403 KUFHLDZEIIWUNS-UHFFFAOYSA-N 469.633 4.789 0 50 JJAA COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc(OC)c1OC 25583103 FKKNOBIXNKMMDE-SIBVEZHUSA-N 460.486 4.683 0 50 JJAA C[C@]1(c2ccc(CNC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)NC(=O)NC1=O 726169327 RSLMELWNCCLOLE-HHHXNRCGSA-N 484.943 4.540 0 50 JJAA O=C(c1cn(-c2ccccc2)nc1-c1cccc2ccccc12)N1CCCN(C(=O)[C@@H]2CCCO2)CC1 1875253173 IBKCBAOXYYCPKH-MHZLTWQESA-N 494.595 4.546 0 50 JJAA CC[C@H]1C[C@H](C)CN1c1nnc(-c2cc(Br)cc3c2CC(=O)N3C)n1Cc1ccccc1 2325812364 XKYYXJRDZKOBCU-LPHOPBHVSA-N 494.437 4.900 0 50 JJAA O=C(c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1)N1CCSCC1 845339 AFZRYAVTIGZZPQ-UHFFFAOYSA-N 461.296 4.911 0 50 JJAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2cccnc12 1197058 IUFOHMSDBJSWMQ-UHFFFAOYSA-N 496.386 4.831 0 50 JJAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2 12054494 KAHCLBFBBUMKEP-ZRCGQRJVSA-N 462.590 4.631 0 50 JJAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14991727 HQFNRCUAFHVGJP-SDQWYYNMSA-N 468.638 4.900 0 50 JJAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2 14999730 HPPGJCKFTRENLH-VWLOTQADSA-N 459.634 4.661 0 50 JJAA CCOC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 16447512 IEDHOGRNKSZHER-GOSISDBHSA-N 495.572 4.767 0 50 JJAA O=C1C[C@H](Sc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@@H](Sc3ccccc3)C2=O)cc1 16662592 XPYDWUUKUDXGJV-SZPZYZBQSA-N 488.590 4.535 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1)c1ccc(F)cc1 226408575 JJTIUHAMEHYLBL-GPUOULLFSA-N 485.511 4.939 0 50 JJAA O=C(Nc1cccc2nc(O)[nH]c12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2 1875309865 RWUPNVRIUZXBQE-VIYRUNFYSA-N 497.599 4.632 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CC[C@H](C)C2 643632 DAUQWYHLVQOWMC-LBPRGKRZSA-N 452.370 4.830 0 50 JJAA Cc1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)ccc1Br 1174553 CIWBPUCFQVWBTH-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 2819439 QVYNBFINZDGFKA-UHFFFAOYSA-N 493.408 4.682 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2nnnn2-c2ccccc2)cc1 2836914 RDEMIKSRTSIIQS-JWQCQUIFSA-N 499.621 4.991 0 50 JJAA Cc1c(Cl)cccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 2978806 RIZVQQQPGZPCPY-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA COc1ccccc1C(=O)NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 2982202 NFNVXXKXDKEIEX-UHFFFAOYSA-N 453.527 4.709 0 50 JJAA Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1 8681161 YVOZBVRXELKJNJ-UHFFFAOYSA-N 492.048 4.653 0 50 JJAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14749712 RUUOQKALYUWFQH-FPOVZHCZSA-N 492.620 4.889 0 50 JJAA C/C(=C\c1ccco1)CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1 14881614 UYEQPNQQJGQRQV-MSMNXAATSA-N 475.637 4.967 0 50 JJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19901361 UCKJKGFEGNJWLW-UHFFFAOYSA-N 489.575 4.561 0 50 JJAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@H]3c3cc(C)on3)c2n1 21718693 OOJQLIIDJCCRLD-SFHVURJKSA-N 471.439 4.697 0 50 JJAA N[C@H](CS[C@H](/C=C/C=C/C=C/C/C=C/CCCCC(F)(F)F)[C@@H](O)CCCC(=O)O)C(=O)O 25725052 KOJLKTXOQDHBBV-YZMUASGVSA-N 493.588 4.854 0 50 JJAA CCOc1cc(C(=O)O)cc(I)c1OCc1ccc(Br)cc1 226329118 IDAUCVKIDUNVII-UHFFFAOYSA-N 477.092 4.730 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239347114 MDKFZTPGASUDNX-KPARWEMLSA-N 453.325 4.803 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)N[C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)n2C[C@H]2CCCO2)cc1 248334442 LNPNXNXVGLMQDK-NWOYTWEOSA-N 484.666 4.556 0 50 JJAA COc1cccc(-c2nc(-c3c[nH]c4ccc(C(=O)O)cc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526484 JGGOVPFXLIRMHO-UHFFFAOYSA-N 457.442 4.566 0 50 JJAA COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccccc1 1175460 OKVBQGYHAPGBQE-AREMUKBSSA-N 493.563 4.927 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)sc2c1[C@H](C(=O)OC)CC2 1787253 HIMCBEMZESJBIJ-DNVCBOLYSA-N 479.554 4.811 0 50 JJAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1Br 2830415 GRWNVPRBCLWIFG-UHFFFAOYSA-N 489.391 4.531 0 50 JJAA COc1cccc(OC)c1C(=O)Nc1ccc(I)cc1C(F)(F)F 2850347 JCAXDYIWPWIPDQ-UHFFFAOYSA-N 451.182 4.580 0 50 JJAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 2875645 HCBNCBFMGJZJLO-UHFFFAOYSA-N 452.985 4.512 0 50 JJAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2985890 JCDUMPPRDJONNJ-UHFFFAOYSA-N 494.560 4.809 0 50 JJAA CSc1cccc(NC(=O)[C@@H]2C[C@H](n3cnnn3)CN2CCC2=C(C)CCCC2(C)C)c1 12279884 RLMBRTGALZEMMO-UGKGYDQZSA-N 454.644 4.566 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1OC 13590185 VLKXLNPXBDKAOE-ZHZULCJRSA-N 481.346 4.876 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(OC)cc3)cc12 14535660 BJVGMLLVHNGVON-UTKZUKDTSA-N 494.592 4.607 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(F)cc3)cc12 14747575 RIOLLNPIYZBRJK-JXFKEZNVSA-N 482.556 4.738 0 50 JJAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccncc4)CC3)n2C[C@@H]2CCCO2)cc1 14984132 SMRSIBDZFUBWRU-QHCPKHFHSA-N 467.614 4.663 0 50 JJAA Cc1nonc1CNC(=O)c1ccc(-c2cccc3c2sc2ccccc23)nc1N1CCOCC1 20866883 YDWQICVYCZPMLO-UHFFFAOYSA-N 485.569 4.575 0 50 JJAA O=C(NC1CCN(CCc2ccccc2)CC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 195554550 FHIUSJIJDNPULS-MHZLTWQESA-N 454.570 4.578 0 50 JJAA NC(=O)[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1)c1ccccc1 844254114 NWBBWGRYHWZMHW-RUZDIDTESA-N 486.549 4.538 0 50 JJAA COc1ccc(OC)c(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)c1 1875306957 QXXDDYYCPIVUOF-QFIPXVFZSA-N 476.392 4.876 0 50 JJAA CCN(CCNC(=O)N[C@@H]1CCCc2cc(NC(=O)OC(C)(C)C)ccc21)C(=O)OC(C)(C)C 1875334122 YWTRNWLMOOSEHC-HXUWFJFHSA-N 476.618 4.967 0 50 JJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3N2)c1 884122 RTFBTXMAKKBYMS-YADHBBJMSA-N 485.510 4.514 0 50 JJAA COc1ccc(CCNC(=O)[C@H](C)Sc2nc3ccccc3n2Cc2ccccc2)cc1OC 1125271 LENUBUSJWWHARG-IBGZPJMESA-N 475.614 4.941 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 9860969 LEPDSAHNOZDVCS-YRSZXAOTSA-N 464.304 4.629 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1ccc(C)cc1C)CC2 11841930 KLYDIQOHNSCAFJ-SXOMAYOGSA-N 483.612 4.762 0 50 JJAA C[C@@H](c1nccs1)N(C)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11910440 KSYIFCXDYZJYNL-MYUZEXMDSA-N 473.598 4.579 0 50 JJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)c3cccc(Cn5cccn5)c3)CC4)ccc2s1 12039593 DDZPHVLTCGTHQD-QFIPXVFZSA-N 485.613 4.731 0 50 JJAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 12152386 CINCCWBKCAXULG-QHCPKHFHSA-N 468.557 4.525 0 50 JJAA CN(Cc1n[nH]c2c1CCCCC2)C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 12242607 BLDIWPGZINZJQO-UHFFFAOYSA-N 489.639 4.849 0 50 JJAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc3nccnc23)CC1 15006523 AEQNKKULABEKMY-SSEXGKCCSA-N 495.671 4.997 0 50 JJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 20605209 QSXOWVMVSUUNID-UHFFFAOYSA-N 474.302 4.939 0 50 JJAA CC1(C)C[C@H]2C[C@@](C)(CN2Cc2ccc(C(=O)NCC3C4CC5CC(C4)CC3C5)c(=O)[nH]2)C1 101712300 IGQGVDKDNNVDEV-ZYYWOPPTSA-N 451.655 4.578 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cc4ccccc4n(C)c3=O)C2=C1O 888090384 VVSKXQSABFDEKG-RUZDIDTESA-N 480.568 4.999 0 50 JJAA CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)CC1=O 1875253098 YAARXOQZUWWVQM-XLIONFOSSA-N 489.538 4.504 0 50 JJAA COc1cncc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302242 GUPRGFIGPRQKJY-QHCPKHFHSA-N 463.409 4.595 0 50 JJAA CCCc1noc2nc(-c3ccco3)cc(C(=O)N(C)Cc3ccc(Cn4ccnc4)cc3)c12 1875319975 ASGIGTOKDDVHLL-UHFFFAOYSA-N 455.518 4.952 0 50 JJAA O=C(Nn1cnc2ccccc21)[C@@H](Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1 1875335813 IGXIHJNEFVIWDS-QHCPKHFHSA-N 460.965 4.623 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)n1 945484 BFAPAKFYWAYDFH-UHFFFAOYSA-N 458.952 4.706 0 50 JJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 1064370 SEWROGKMEOLABD-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc3ccccc3c2=O)cc1 1088882 JDCCTEGCMMVPSI-UHFFFAOYSA-N 491.569 4.532 0 50 JJAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)cc1)c1ccccc1 2837115 JWQZWQZNAFNDKG-INIZCTEOSA-N 489.391 4.506 0 50 JJAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 2842208 KXDAOOMQVYYVEF-UHFFFAOYSA-N 450.988 4.621 0 50 JJAA COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cccs3)cc12 2853302 NSPMPYOOKBYQHQ-UHFFFAOYSA-N 455.513 4.625 0 50 JJAA Cc1noc(COc2ccccc2OCc2onc(C)c2Br)c1Br 3145162 SMHFFTFCZJRUIQ-UHFFFAOYSA-N 458.106 4.962 0 50 JJAA COc1ccc(CCNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1OC 8613862 RPZMCBLEFODYTB-UHFFFAOYSA-N 461.946 4.551 0 50 JJAA CC(C)CC(=O)N1CCC2(CC[C@@H](CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)O2)CC1 11784249 OAHSJALGZOKBMN-DEOSSOPVSA-N 452.570 4.809 0 50 JJAA O=C(Cn1cccn1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 11812798 JGAPXUJWASEZHA-NDEPHWFRSA-N 486.660 4.655 0 50 JJAA COc1ccccc1-n1c2c(cc(C(=O)NCCc3c(C)[nH]c4ccccc34)c1=O)C(=O)CC(C)(C)C2 12372362 DKKGYCWUEGTMFX-UHFFFAOYSA-N 497.595 4.763 0 50 JJAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)C2 12452589 KVOGPZCPLOYQPM-UHFFFAOYSA-N 480.033 4.580 0 50 JJAA CSc1ccc(CN2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)cc1 14741148 KKBLDDOUWKRMSL-UHFFFAOYSA-N 477.674 4.831 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC/C=C/C(C)C)cnc2n1CCc1ccccc1 14748157 ZYXFQILOMUXHHB-WCYCAPIHSA-N 490.604 4.807 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1nc(-c2ccccc2)cs1 15002726 WUOHRMHJXFDGDO-IBGZPJMESA-N 484.021 4.906 0 50 JJAA C[C@@H](CCC(=O)N1CCSCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334161982 LINONZLSGKAWTD-ZSLTYQATSA-N 477.755 4.969 0 50 JJAA CC(C)C1CC(C(=O)NCc2ccncc2O[C@H]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C1 1875346363 AYVBGHBGBAGUFQ-MHJFOBGBSA-N 490.431 4.980 0 50 JJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl)N1CCN(c2ccccc2)CC1 848522 TZJPBGWAOSZFEJ-UHFFFAOYSA-N 475.858 4.624 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2F)c1C 1080452 WBYXKJCDVIQKOB-UHFFFAOYSA-N 486.521 4.651 0 50 JJAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 1232359 MTEPGMAMTZWHSG-HNNXBMFYSA-N 451.206 4.682 0 50 JJAA Cc1ccc(C(=O)N/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)NCCCn2ccnc2)cc1 2281596 VXOCQNMCLMHTDX-NHFJDJAPSA-N 480.568 4.961 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)n1 2840414 RRTLGXBUQUMOIR-VQIMIIECSA-N 470.455 4.942 0 50 JJAA N=C(S[C@@H]1CC(=O)N(c2ccccc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 8440289 FCKDOLXMJLQTML-XZOQPEGZSA-N 454.555 4.838 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)C4CCCCC4)c(C)o3)cc2)o1 14885739 CXPXYQXQVNXLHP-UHFFFAOYSA-N 451.523 4.838 0 50 JJAA COC(=O)c1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1 14988236 PNZSKOOKKHGTQK-VWLOTQADSA-N 490.625 4.770 0 50 JJAA COc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCCO4)n3)s2)c(OC)c1OC 14996025 ZIKZHSIFDBPXNK-KRWDZBQOSA-N 458.584 4.522 0 50 JJAA COCCCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 33927509 QYCSKSNPOCDMEL-LTGZKZEYSA-N 483.362 4.633 0 50 JJAA Cc1n[nH]c2ncc(C(=O)Nc3ccc(NS(=O)(=O)c4c(Cl)cccc4Cl)cc3)cc12 117643041 QHJLIWSHCZWBRQ-UHFFFAOYSA-N 476.345 4.626 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3Cl)C2)c1 170615390 BETDBBYIRUAJIQ-QHCPKHFHSA-N 456.951 4.897 0 50 JJAA O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(-n4cnc5ccccc54)nc3)no2)C1 904488114 IISIXSQYBUEJHO-LJQANCHMSA-N 468.492 4.629 0 50 JJAA C[C@@H]1C(=O)Nc2cc(-c3nc(-c4cccc(Cn5cnc6ccccc65)c4)no3)ccc2N1C 904492098 JGVLSWWWGLAVMN-MRXNPFEDSA-N 450.502 4.578 0 50 JJAA Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@H]2c2cccs2)cc1 918761993 LSAQFGUWNPQNRT-QPPBQGQZSA-N 462.571 4.596 0 50 JJAA Cc1c(NC(=O)N[C@H](C)c2ccc(F)c(Br)c2)nnn1Cc1ccccc1F 1466526873 WVVWFXZPSAQKRK-LLVKDONJSA-N 450.287 4.558 0 50 JJAA CC[C@@H](C)[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1 1776111689 LKDTVEVBQRNHIV-VFNWGFHPSA-N 469.607 4.589 0 50 JJAA CNS(=O)(=O)c1ccc(-c2ccccc2OC(F)(F)F)c(C(=O)N2[C@H]3CC[C@H]2CC(C)C3)c1 1875346148 VBLMWAOJALHTPT-HOTGVXAUSA-N 482.524 4.563 0 50 JJAA COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)sc2c1CCCC2 640068 GAVBNUYDBJXEKN-UHFFFAOYSA-N 450.365 4.530 0 50 JJAA COc1ccc(O[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc3c(c2)OCO3)cc1 719109 HISWLMXAEWEGCX-VXKWHMMOSA-N 457.404 4.978 0 50 JJAA COc1cccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(C)cc2)c1 1135218 HFVJNPCUYRFMDF-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA COc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 1137930 RQAIJFWXKNNQCV-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 1152897 UJDGSCRSUWKLSO-QGMBQPNBSA-N 482.341 4.790 0 50 JJAA COc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1176527 IDIHYCQVSDGVSK-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CN(C)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 1184461 JOBJTJYFULXSTO-UHFFFAOYSA-N 453.955 4.894 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4CC(C)C)c3N2)cc1 2792288 PHVLXDVEPOFTDP-CVEARBPZSA-N 452.506 4.755 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccco3)C(F)(F)F)CCC(=O)N2)c2ccccc12 12035421 CDAKWUZIZWNSFH-ZEQRLZLVSA-N 474.479 4.833 0 50 JJAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(Cc1cc3ccccc3s1)CC2 15007120 REJGFFZKQUOZDU-UHFFFAOYSA-N 480.611 4.548 0 50 JJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccco2)c(OC)c1 15746347 GNCJGXCKLFCTHW-BJMVGYQFSA-N 471.307 4.964 0 50 JJAA CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)nnc1C1CC1 20568498 NOZLEZXUGVLHIW-ZDUSSCGKSA-N 462.641 4.659 0 50 JJAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NC4CCCCCC4)C3)c2C1=O 39447298 ZDDVWPDNYSEGJQ-MSOLQXFVSA-N 480.634 4.556 0 50 JJAA O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1 226934430 KJZMNYXRTYALDE-PCCBWWKXSA-N 483.307 4.743 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239235270 VRDJJLYURLKXMQ-VCENLASZSA-N 481.379 4.596 0 50 JJAA C[C@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(=O)n1c23 253396555 BEAGMBWXZFJQQC-KBPBESRZSA-N 492.522 4.805 0 50 JJAA O=C(Cc1ccc(Br)cc1)Nc1ccc(C(=O)Nc2ccc3ncnc(O)c3c2)cc1 2325727010 OHCIGZJQBDSONW-UHFFFAOYSA-N 477.318 4.531 0 50 JJAA Cc1cc(OCC(=O)N2CCOCC2)cc(C)c1NC(=O)c1sc2ccccc2c1Cl 716959 PJOQOTYDNMOQDN-UHFFFAOYSA-N 458.967 4.661 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1207710 DRKIMJHFOGDBNP-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 1218781 QCQWBUXUOOJRCB-OAHLLOKOSA-N 495.657 4.791 0 50 JJAA CCCOc1cc(Br)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 2087492 HSRMOHWTBYMMTK-OAQYLSRUSA-N 489.366 4.575 0 50 JJAA CCCCOc1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1OC 2305026 QFFZDHWSOHFGIF-JWGURIENSA-N 463.603 4.851 0 50 JJAA COc1ncccc1C(=O)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 11872405 SADTUWNWBUDXSV-NDEPHWFRSA-N 480.564 4.991 0 50 JJAA CCc1nc2cc(N)cc(C(=O)N3CCC(Sc4ccc(F)cc4)CC3)c2n1CCCOC 11912165 ZYQOUYQARLPCLF-UHFFFAOYSA-N 470.614 4.753 0 50 JJAA CN(C(=O)[C@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1)C1CCCCC1 11965894 LTEGUIIZLKDGSU-GFCCVEGCSA-N 463.962 4.724 0 50 JJAA CCC(=O)N(CCC1=CCCCC1)Cc1cc2cc(C)ccc2nc1N1CCN(C(C)=O)CC1 12036646 GYHFSVHUNWZDIV-UHFFFAOYSA-N 462.638 4.841 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1ccc(N3CCCCC3)cc1)C2 12129445 PVIWWLVXVDOXHD-UHFFFAOYSA-N 474.630 4.570 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccccc1OC(F)(F)F 14958711 WCHYVGVBKGETSZ-INIZCTEOSA-N 470.875 4.638 0 50 JJAA O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 16487734 XTQWCSDWYPBPBU-UHFFFAOYSA-N 453.995 4.935 0 50 JJAA CCCSc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1 96027644 HCDLTERODTXVDE-UHFFFAOYSA-N 457.684 4.800 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)ccc2N2CCCCC2)cc1 101317098 QLNLTEXBDBKFLE-XDESJKQVSA-N 473.573 4.699 0 50 JJAA COc1cccc(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@@H]23)CO4)c1 334161266 XQWCWYBHNSIZOT-BWKNWUBXSA-N 460.574 4.885 0 50 JJAA CC1CCC(c2nc(-c3cc(Br)c4[nH]nnc4c3)n(CCN3CCCCC3)n2)CC1 1875348054 GXLKTHOYZHCVDX-UHFFFAOYSA-N 472.435 4.759 0 50 JJAA Cc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(C)c1 655800 UGVYLXZRISUQIM-UHFFFAOYSA-N 476.642 4.980 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1087588 PCZHEPRXIHOEPR-OAQYLSRUSA-N 497.418 4.658 0 50 JJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 1171202 RDAPRZPMGGUNSQ-UHFFFAOYSA-N 484.375 4.837 0 50 JJAA O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1ccc(Br)cc1 1213099 GHNBTKCGEZQGPD-UHFFFAOYSA-N 467.367 4.903 0 50 JJAA CC(C)CNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2815235 QPUWEWQDTHZKMB-UHFFFAOYSA-N 463.814 4.610 0 50 JJAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2861924 OUAVKJPKQWEJHB-JOCHJYFZSA-N 459.885 4.978 0 50 JJAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 2952036 LSGYOOLWQBFGAW-LBPRGKRZSA-N 461.640 4.594 0 50 JJAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NC[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1 11790367 OJVSDPUHKBZBMY-VWLOTQADSA-N 498.675 4.523 0 50 JJAA O=C([C@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2)N1CCN(c2ccccc2)CC1 11963907 FJUDRWSFTQPXOR-HSZRJFAPSA-N 457.540 4.656 0 50 JJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)cc1 12380117 MOSNWPSFJGNUER-CIAFOILYSA-N 462.889 4.681 0 50 JJAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1 14537075 GZMXBWYCCSRJPO-UHFFFAOYSA-N 457.534 4.586 0 50 JJAA COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1OC 15746404 VWGROHVLAFXQSF-UHFFFAOYSA-N 467.569 4.877 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3cccc(F)c3)cc12 20271954 OXYAFYWCUQPBDD-OXJNMPFZSA-N 482.556 4.738 0 50 JJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cc(Cl)ccc2OC)o1 25694932 KTXDCSRJWVYXEC-UHFFFAOYSA-N 459.926 4.970 0 50 JJAA Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21 29128227 YSBGRVXJEMSEQY-DEOSSOPVSA-N 470.598 4.962 0 50 JJAA in-vitro COc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cnc4ccccc4n3)C2)cc1 225508147 KUXHIXWWTWXLHG-AREMUKBSSA-N 467.598 4.907 0 50 JJAA O=c1c(C=NNC(=S)Nc2ccccc2)c(Sc2ccc(Cl)cc2)nc2ccccn12 254863180 KNFHLJOEDPHWOL-UHFFFAOYSA-N 465.991 4.820 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(Br)C(C)=O)[C@@H]3CC[C@@H]2C1 257356659 JOCGWJJBOLOYIK-OVMCKHLZSA-N 453.417 4.863 0 50 JJAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1cc(=O)oc3ccc(C)cc13)=C2 824528206 HKQDOMBPHJQKNC-UHFFFAOYSA-N 470.319 4.587 0 50 JJAA biogenic Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3nc4ccc(F)cc4s3)nc3ccccc3c2=O)nc1 856175833 VWDYRXAJXTUWKQ-CQSZACIVSA-N 491.573 4.957 0 50 JJAA Cc1nccn1C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 941039 OOIBKBZFKWZNSV-OAHLLOKOSA-N 463.173 4.886 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 1139852 RTZUBKGRYSISLJ-UHFFFAOYSA-N 452.557 4.750 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1cc(C(F)(F)F)ccc1Cl 1149408 MQSIDFLCRVJMEQ-UHFFFAOYSA-N 456.873 4.917 0 50 JJAA CN(CCc1ccccn1)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1516058 KIAJJSPDGVNWKK-UHFFFAOYSA-N 465.888 4.840 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c3n2)cc1 2442130 LLHWIRXTBXXNRU-UHFFFAOYSA-N 497.933 4.958 0 50 JJAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Br)c1 2851092 PMCLIIJNZSWNMR-UHFFFAOYSA-N 489.391 4.830 0 50 JJAA CCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)c1 2985079 DQZJNVIJFMUQAI-UHFFFAOYSA-N 459.575 4.953 0 50 JJAA O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 3004124 VHTCQMNDXSYAEA-UHFFFAOYSA-N 464.990 4.677 0 50 JJAA Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NC[C@H](C)c4ccccc4)c(=O)c32)c1 8611113 JQQKFJHUWGGLKW-QFIPXVFZSA-N 478.596 4.936 0 50 JJAA O=C(CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)c1ccc(F)cc1 8751950 FLWVLFWGQVHUCY-UDWIEESQSA-N 460.486 4.914 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(OC(F)(F)F)cc1 12156552 CXDFLKOKCHCLSX-INIZCTEOSA-N 470.875 4.638 0 50 JJAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1=O 12243384 HIIKMOOFSXCKLX-SANMLTNESA-N 486.616 4.606 0 50 JJAA COc1cccc(-n2c(CNC(=O)c3ccccn3)nnc2SCc2cccc(C(F)(F)F)c2)c1 12570943 UYILFROGYQCGJM-UHFFFAOYSA-N 499.518 4.912 0 50 JJAA Cc1cc(C)cc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CC(C)C)C2)c1 14744657 DSDQPALBZJSPAX-IZZNHLLZSA-N 461.650 4.641 0 50 JJAA CN(C(=O)c1cnn2c1N[C@@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F)C1CCCCC1 15745950 CLPQFMLNQNIEGC-VQIMIIECSA-N 450.461 4.677 0 50 JJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1cccc(I)c1 22023061 MRKTWTWHVFELHQ-NQIIRXRSSA-N 460.315 4.560 0 50 JJAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101369797 GZKAIIVEPDYLFK-AVYPCKFXSA-N 486.943 4.859 0 50 JJAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]2C1 101880474 ZZUYSBIPQNGZFH-XMCHAPAWSA-N 456.336 4.636 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)c1ccccc1 238997197 AACUZLCBCCBQFW-QRMRWVLYSA-N 479.532 4.656 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239433098 XFDIIEZJUSJMNS-DLMQFWBCSA-N 481.379 4.596 0 50 JJAA CN1CCO[C@H]([C@@H](NC(=O)Nc2cccc(C[S@](=O)c3ccccc3)c2)c2ccc(Cl)cc2)C1 1875325627 QVZBBEIBAPAHCZ-SNCSJZQCSA-N 498.048 4.841 0 50 JJAA Cc1ccc(OCc2cccc(C(=O)Nc3ccc(C(=O)N4CC(=O)Nc5ccccc54)cc3)c2)cn1 1875335252 YQZUIXNIQRDLHU-UHFFFAOYSA-N 492.535 4.820 0 50 JJAA COc1ccc(-c2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ncn2)cc1 1875356970 ULRUVUWPBSLSKO-UHFFFAOYSA-N 452.942 4.720 0 50 JJAA Cc1ccc([C@H](O)c2cn(C34CCC(C(=O)N[C@H]5c6cc(C)ccc6C[C@H]5C)(CC3)C4)nn2)cc1 2325853391 OHLXFKWZPJQCQA-KGHFOQHTSA-N 470.617 4.686 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12 849888 BWPWEBDBEVUZJT-JIURYPLNSA-N 463.455 4.637 0 50 JJAA CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 939983 NTCCFNOXQJYMNB-GFCCVEGCSA-N 466.408 4.826 0 50 JJAA biogenic O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1ccccc1Br 1017584 CCHAGWIDCADGOV-ZDUSSCGKSA-N 463.397 4.551 0 50 JJAA COc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 1115156 JOPKGCBRCAKMAU-UHFFFAOYSA-N 458.337 4.597 0 50 JJAA aggregator COc1ccc(C)cc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1154664 GIUXDSZHCOFPFK-UHFFFAOYSA-N 472.994 4.795 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc2)cc1 1193370 KXQPMHWBUKVBTI-UHFFFAOYSA-N 478.492 4.544 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(F)cc2)cc1 2880058 LVGJQSVTUMZJLD-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2Cl)CC1 2881389 YHTAULXYWYULPL-UHFFFAOYSA-N 471.182 4.677 0 50 JJAA CCC[C@@]1(C2CCN(Cc3ccccc3-c3ccco3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11812909 KHKSEKZZYCPILO-GIGWZHCTSA-N 492.664 4.734 0 50 JJAA COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)C2 15270773 QUGMSTJBNZWXQS-SQHYZVFZSA-N 458.507 4.549 0 50 JJAA biogenic,in-vitro COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1OC 15768739 OJTGMILXTHGGSC-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1 19773407 DECNJBDMHOGSHZ-UHFFFAOYSA-N 479.506 4.682 0 50 JJAA Cc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 239025480 BRSFRUJBEDZLMS-FTBPSBKWSA-N 496.563 4.864 0 50 JJAA COc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239231159 VAYHBOPVYGARIY-HAGYDGCBSA-N 497.378 4.659 0 50 JJAA CC[C@H](C)[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1 1776111690 LKDTVEVBQRNHIV-YCRPNKLZSA-N 469.607 4.589 0 50 JJAA Cc1ccc(C(=O)N(Cc2ccccn2)C2CCN(C(=O)c3cccc(C(C)C)n3)CC2)cc1 1875325741 BEWQWELDWPXFBQ-UHFFFAOYSA-N 456.590 4.856 0 50 JJAA CCc1nc(Cl)c(CC)c(=NC[C@H]2C[C@H](C)N(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)[nH]1 1875337596 ANSIUUJGNRLCNK-IRARDKJISA-N 459.078 4.932 0 50 JJAA C[C@@H]1CCc2nc(Cl)nc(N3CC4(CCC(NC(=O)C[C@@H]5CC[C@@H]6C[C@@H]6C5)CC4)C3)c2C1 1875338418 XIZFOEFPXJNHAB-MKXGPGLRSA-N 457.062 4.946 0 50 JJAA Cc1cc(C)n(Cc2ccc(-c3nc([C@@H]4CCN(c5ccncc5)C4)n([C@@H]4CCOC4(C)C)n3)cc2)n1 2325839762 DLVIKYHHSKESQK-AOYPEHQESA-N 497.647 4.936 0 50 JJAA CCOc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 655279 KYTMJFZXJATPJR-HSZRJFAPSA-N 461.415 4.721 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 1169769 JUPGABBSSPWRTD-UHFFFAOYSA-N 451.939 4.518 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(Br)cc2)cc1 1171890 SJWGSSNMADTSSI-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA CCOc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1 1806415 JAQUDPPRWJPHBN-ULJHMMPZSA-N 491.576 4.617 0 50 JJAA O=C(CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 2564719 HJJURMMMGPQIQP-XMMPIXPASA-N 459.498 4.502 0 50 JJAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccccc2C(F)(F)F)c(OC)cc1Cl 9905568 RZUIWGLRIXSCJK-IBGZPJMESA-N 493.873 4.895 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)cc1C 9974600 AQQLFVSFZCWSAD-HXUWFJFHSA-N 480.586 4.835 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2csc3c2CCCC3)CC1 12034927 ZPUDRNOUMXZZTA-VWLOTQADSA-N 490.673 4.596 0 50 JJAA CCC(=O)Nc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(c1)nc(Cc1ccccc1)n2C 12246234 CUZJEJITRWBVKX-UHFFFAOYSA-N 479.584 4.966 0 50 JJAA COc1cccc(-c2cc(C(=O)N[C@@H](C)[C@@H]3CCCO3)c3cc(Br)ccc3n2)c1 12383320 GCWVHTQEVJGZDT-FPTDNZKUSA-N 455.352 4.970 0 50 JJAA CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl 13153143 NWPWWINMTQWHBL-UHFFFAOYSA-N 497.861 4.892 0 50 JJAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13891789 YIZBAOOTOUWBHP-UHFFFAOYSA-N 474.344 4.644 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3sccc3C)cc12 14749277 SPKNNMKDWUHLFG-MAUKXSAKSA-N 484.622 4.969 0 50 JJAA O=C([C@@H]1Cc2ccccc2O1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 15069405 XNFQTGJOKNPTLB-SANMLTNESA-N 485.515 4.738 0 50 JJAA CCCCN(C)Cc1ccc2c(NC(=O)C3(c4ccccc4)CC3)c(C(=O)OC)sc2n1 15071044 HYQZTXNGTSCQTN-UHFFFAOYSA-N 451.592 4.985 0 50 JJAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(Br)s2)n1 20607026 RUGRONCKPMTYRL-UHFFFAOYSA-N 493.452 4.642 0 50 JJAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1)c1ccc(F)cc1 226405457 PIZLGFNLLCQXQH-AMDXRBSFSA-N 485.511 4.939 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc(OC)c1O 253414659 YCZZFMHHDJOBOZ-HNNXBMFYSA-N 494.883 4.983 0 50 JJAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O 409415114 UBMPQZDRMHWQBG-SQJMNOBHSA-N 494.632 4.828 0 50 JJAA biogenic Cc1cc2nc(N3CCN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)c3ccccc3n2n1 914570751 MVURGINMMNAUSM-UHFFFAOYSA-N 493.493 4.582 0 50 JJAA CCN(CC)C(=O)c1ccc(NC(=O)CN2CCCc3ccc(NC(=O)OC(C)(C)C)cc32)cc1 1875333808 MEYOYMKJZGDLRW-UHFFFAOYSA-N 480.609 4.907 0 50 JJAA O=S(=O)(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)C1=Cc2ccccc2CC1 2325729307 WHPKEXJLGGRFKI-UHFFFAOYSA-N 474.991 4.870 0 50 JJAA CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(Nc3ccc(OC)cc3)c2)c1 1234531 FTWGXPPZGHLNKP-UHFFFAOYSA-N 454.548 4.689 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2094606 KLCOXTCZXOKHFW-DEOSSOPVSA-N 494.573 4.809 0 50 JJAA CCCSc1nnc2c(n1)O[C@]1(Nc3ccc(Br)cc3-2)C(=O)Nc2ccc(F)cc21 2823769 UJTNVUPCIUXELI-FQEVSTJZSA-N 488.342 4.552 0 50 JJAA biogenic COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc(OC)c1OC 8594179 BLNVLDNCBZRFJR-GOSISDBHSA-N 463.530 4.927 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cc(C(F)(F)F)ccc1F 11788994 DIGDXOGCZTYQIB-MRXNPFEDSA-N 472.866 4.898 0 50 JJAA Cn1ccnc1SCCNC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11908939 HOGWPOIPSJQEGX-UHFFFAOYSA-N 488.617 4.659 0 50 JJAA O=C(Nc1cccc(N2CCC(NCc3cc(-c4ccccc4)on3)CC2)c1)c1cccnc1 12047779 WZTUGLLBYSWKNM-UHFFFAOYSA-N 453.546 4.748 0 50 JJAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12280327 GKIXGZMPDJNGSV-HXUWFJFHSA-N 461.008 4.627 0 50 JJAA O=S(=O)(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1 20530213 LAEXNZHZQZDIAB-UHFFFAOYSA-N 468.376 4.780 0 50 JJAA Cc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 169295676 QUUZKMCHPWALIS-LMSBXDPUSA-N 477.966 4.759 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239073277 GVXUVJNBOMTEFY-ZYOYCPDXSA-N 482.363 4.563 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239212555 SXZZYMJQKIWREB-HJQCKMEQSA-N 481.379 4.596 0 50 JJAA O=C1[C@@H](c2ccccc2)C(=O)[C@@H]2[C@@H]1[C@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(Br)cc1 247797947 DKCIDPGDSNGZMM-MRKXFKPJSA-N 499.364 4.573 0 50 JJAA Cn1c(=O)c([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2ccccc21 263585007 DBBPEIJOTGLBGP-SFHVURJKSA-N 459.885 4.570 0 50 JJAA biogenic CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 1875337566 YFVNUYLPSADEEV-SANMLTNESA-N 499.590 4.988 0 50 JJAA Brc1ccc(-c2nnc(CNc3ccc(-n4nnc5ccccc54)cc3)o2)s1 1875353489 UXJQGUQXOOUWQO-UHFFFAOYSA-N 453.325 4.907 0 50 JJAA Cc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1207160 DEDSTBNVUJUIQA-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA Cc1ccc(-c2n[nH]c(S[C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)n2)cc1 1247204 PQIJWTIPDDTKMH-NRFANRHFSA-N 456.527 4.997 0 50 JJAA O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@H]1CC(c3ccc(F)cc3)=NN12 12130121 RVDMYAATBGLXGP-OFNKIYASSA-N 464.294 4.937 0 50 JJAA COc1cc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)ccc1OCC(N)=O 12419249 KTTLOMJDGQXCIK-MUUNZHRXSA-N 466.537 4.992 0 50 JJAA O=C([C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1)N1CCCC1 14538389 XBWHFKRSTUULHN-VQTJNVASSA-N 462.512 4.551 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14747116 BSXVAPLSHQPKJJ-JOCHJYFZSA-N 478.593 4.784 0 50 JJAA CCOc1ccc2nc(N3CCC(N[C@@H](Cn4cccn4)c4ccccc4)CC3)nc(C)c2c1 14991049 RERGNXPJWAUYQV-SANMLTNESA-N 456.594 4.533 0 50 JJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@H](CO)C1)C(=O)c1sccc1C 20166645 SZLVHSQDKFPWNC-SFHVURJKSA-N 488.053 4.756 0 50 JJAA CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)nnc1C(C)C 20568505 PKIXLSIKRBHLEA-CQSZACIVSA-N 464.657 4.905 0 50 JJAA CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c12 203550325 OWLFNOWZZXCCNU-UHFFFAOYSA-N 484.512 4.670 0 50 JJAA in-vitro Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1C 657554 WJVXJZYMSJLMDD-CYBMUJFWSA-N 484.361 4.805 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1 676889 WSDGBLFAZRDNTE-UHFFFAOYSA-N 474.966 4.865 0 50 JJAA Cc1cc(=O)oc2cc(OC(=O)COc3ccc4c(=O)c(Oc5ccccc5)coc4c3)ccc12 947091 OARBPBLDLHFKDC-UHFFFAOYSA-N 470.433 4.985 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1cc(Cl)ccc1Cl 1119924 DADWTDHXQMLLKE-UHFFFAOYSA-N 486.602 4.814 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 1173022 MNESGVIDDAZZOX-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1Cl 6142718 IHEZJOBFPZMEJJ-INIZCTEOSA-N 459.955 4.559 0 50 JJAA Cc1nn(-c2ccccc2)c2c1N(CCCC(=O)NCc1ccc(OC(C)C)cc1)C(=O)CS2 8605916 YUAVUFIWTHBSTG-UHFFFAOYSA-N 478.618 4.503 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C(=O)CCc2cccnc2)CC1 11966372 OQMBXMFWNFQZGH-RUZDIDTESA-N 479.621 4.837 0 50 JJAA CC[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12183123 DEFNCXHRFPQIIP-CHWSQXEVSA-N 463.962 4.724 0 50 JJAA CN(Cc1ccccc1)Cc1cc2ccc(Cl)cc2n(CCS(=O)(=O)c2ccccc2)c1=O 12218796 MNWPISZSKKQRKP-UHFFFAOYSA-N 481.017 4.761 0 50 JJAA O=C1c2cccc(N3CCN([C@H]4CCc5ccccc5C4)CC3)c2C(=O)N1Cc1ccccc1Cl 14984320 UDFDZGRZLNYEFH-QHCPKHFHSA-N 486.015 4.816 0 50 JJAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N(C)C[C@@H]3Cc4ccccc4O3)c21 15008024 CXHVJXUFHIYYOI-QHCPKHFHSA-N 498.583 4.766 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 19791081 RCADSTVNVFTFGO-GGAORHGYSA-N 499.537 4.510 0 50 JJAA O[C@@H](COc1ccccc1Br)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 97891397 QBJJLITVUJPNRY-HSZRJFAPSA-N 481.434 4.596 0 50 JJAA COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(C[C@H]2CCCN3CCCC[C@@H]23)C4)cc1 229705182 XPTWAYCLCYQFRO-NLFFAJNJSA-N 460.574 4.885 0 50 JJAA COc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)cc2)c2ccc3cccnc3c2O)cc1 1848443022 RZCSTMRHYCLIGO-VWLOTQADSA-N 456.542 4.839 0 50 JJAA CC[C@@H]1CN(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)CCN1CCOC 1875323788 UIVKJKWHECUNTC-LJQANCHMSA-N 478.515 4.532 0 50 JJAA Cn1c(C(=O)O[C@@H](Cn2cncn2)c2ccccc2)ccc1-c1ccccc1Br 2325729981 ALVRKZRNJBDTFY-NRFANRHFSA-N 451.324 4.644 0 50 JJAA CCOC(=O)c1cc(CC)sc1NC(=O)N(C)CCc1ccc(O)c(Br)c1 2325823786 FBBZMRQWHBOKDW-UHFFFAOYSA-N 455.374 4.662 0 50 JJAA O=C(NCC1(c2cccc(Br)c2)CCCCC1)c1nnc2c(F)cccc2c1O 2325842704 GDDFDFYYPOQVEC-UHFFFAOYSA-N 458.331 4.869 0 50 JJAA CCOc1cc(CN[C@@H](CC2(OC)CCC2)C(=O)O)ccc1OCc1c(F)cccc1Cl 2325865777 QIIUIZIZFPWVJW-FQEVSTJZSA-N 465.949 4.959 0 50 JJAA COc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 1152520 HIBMILPUFBTCFL-UHFFFAOYSA-N 493.412 4.822 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2369089 HMQGKZFCRPYXDD-UHFFFAOYSA-N 451.976 4.880 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1 2856517 OFXJVERWHYBCLO-UHFFFAOYSA-N 451.979 4.970 0 50 JJAA O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)NCCc1ccccc1 2997659 ZYPSTBRMXHLHCP-UHFFFAOYSA-N 466.390 4.839 0 50 JJAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 9329953 CVAWVAYMAOVEMR-LBPRGKRZSA-N 462.984 4.962 0 50 JJAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 11815526 ZVMNFYKJMLPOTE-UHFFFAOYSA-N 463.622 4.902 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCc3ccccc3C2)c(CCc2ccccc2)n1Cc1ccccn1 11963160 VPNHKTDCAKISHZ-UHFFFAOYSA-N 463.581 4.584 0 50 JJAA O=S(=O)(c1ccccc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 12217541 VUXJBBAKRZXEJW-XMMPIXPASA-N 469.578 4.817 0 50 JJAA Cc1cccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3C[C@H]3CCCO3)CC2)n1 12456553 RVGQDKYSWDTFFA-XMMPIXPASA-N 481.641 4.972 0 50 JJAA CCC(CC)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 14539102 DSBXVEJTVYWPLH-QFIPXVFZSA-N 478.593 4.837 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)ccc2F)C4)cs1 15006919 JDIADJNRLARYMH-LRDDRELGSA-N 472.586 4.758 0 50 JJAA O=C(c1cccc2ccccc12)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 23128551 NFQRUPAHDQUMMJ-UHFFFAOYSA-N 481.596 4.788 0 50 JJAA CC(C)(N1CCN(c2cccc(Cl)c2)CC1)C(C)(C)C(C)(C)n1nc2ccccn2c1=O 86032980 ULZUJRAARRFLBC-UHFFFAOYSA-N 456.034 4.512 0 50 JJAA O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 101879995 YETGESCXGPLKLI-WAOWUJCRSA-N 482.817 4.843 0 50 JJAA CCOc1cccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(C)=O)c1 170612597 XYDGHYUXQLGLNS-VWLOTQADSA-N 463.559 4.584 0 50 JJAA COc1ccc(C(=O)[C@@H](C)OC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(OC)c1 221995204 XBQFXVCMZMZUBD-ZHPNZGNWSA-N 451.357 4.552 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 245313063 ZKNBHWFVWAVUHP-AQWTWLKTSA-N 466.512 4.696 0 50 JJAA CCCC(=O)Nc1nc2ccc(NC(=O)C[C@@H](CN)c3ccc(Br)s3)cc2s1 2325861180 IACGOEBQMAZOJW-NSHDSACASA-N 481.441 4.930 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(I)c2)sc2c1CCCC2 670825 PLTMWYMWMKHPAD-UHFFFAOYSA-N 485.343 4.669 0 50 JJAA Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1 683422 ZOXQADVKUXKJDP-UHFFFAOYSA-N 487.419 4.630 0 50 JJAA COCc1cc(C)nc2sc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(N)c12 1080166 CBQVYYPCIJFYIS-UHFFFAOYSA-N 492.523 4.994 0 50 JJAA CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(OCC)c3O)N(C)C2=S)cc1 1113151 BJZQIWIYDJBCQA-BOPFTXTBSA-N 477.380 4.557 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@@H](c4ccccc4)C[C@@H]5C(F)F)nc3c2c1C 2799411 OQNHYCHGZNNLPW-HUUCEWRRSA-N 495.515 4.661 0 50 JJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c5c(cccc35)CC4)nc(O)c(C)c2=O)cc1 8683698 GKBYAPSERXSPHK-UHFFFAOYSA-N 457.555 4.538 0 50 JJAA Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 8690977 DRWYJBLWGGRDOA-INIZCTEOSA-N 474.536 4.733 0 50 JJAA COc1ccc2ccccc2c1CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C 14532646 UVOOWRNLRDBAHA-UHFFFAOYSA-N 486.616 4.698 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc(Cl)cc3)CC2)N1CCc1ccccc1 14540823 XHJIJTBEZQJEAR-UHFFFAOYSA-N 489.019 4.777 0 50 JJAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4C(=O)O)Oc4ccccc4[C@H]3C2)cc1OC 245255449 IHNSIYZSOLOHHM-BCHFMIIMSA-N 490.512 4.662 0 50 JJAA biogenic COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc1O 253470790 DRGPCEPPYZOIQG-OAQYLSRUSA-N 498.535 4.575 0 50 JJAA COC(=O)c1c(-c2nc(-c3cccc(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2ccccc2n1C 1848442757 IIUIQOFWPRKDSZ-UHFFFAOYSA-N 485.496 4.665 0 50 JJAA CC(C)=CCCC(=O)N1C[C@@H]2c3cccc4c3OC[C@]2(CNC(=O)CCc2cccc(c2)O4)C1 1857726452 RNSGACVKHQWODE-LXFBAYGMSA-N 460.574 4.592 0 50 JJAA COc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)cc1 1875253662 CCXIXZRAJCDSBI-UHFFFAOYSA-N 473.142 4.536 0 50 JJAA CC[C@H](C)NS(=O)(=O)c1cccc(C(=O)N(Cc2csc(C)n2)c2ccc(F)cc2)c1 1875258971 WICSIRWQKUGYES-HNNXBMFYSA-N 461.584 4.514 0 50 JJAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl 885142 ZBEZYBLEKPPGCS-UHFFFAOYSA-N 463.386 4.866 0 50 JJAA O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccc(Cl)cc1Cl 1114249 KWHHTJKAMIPQAG-UHFFFAOYSA-N 481.453 4.890 0 50 JJAA COc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)F)c(OC)c1 2791488 OPHZXYRDLFQHEA-FUHWJXTLSA-N 484.532 4.800 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 2867006 BAMUIQXSDZKLAB-KRWDZBQOSA-N 481.622 4.652 0 50 JJAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 11790995 ZJPBPNLBCQAMBM-JOCHJYFZSA-N 480.568 4.667 0 50 JJAA Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 12159337 DZJRTNJOBIHFBC-KRWDZBQOSA-N 486.620 4.829 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(F)cc1 12242369 RADNLJYTVBAMBX-QPPBQGQZSA-N 490.604 4.762 0 50 JJAA CCOc1cc([C@H]2CC(=O)Nc3cc(OC)c(OC)cc32)ccc1OC(=O)c1ccc(OC)cc1 20175862 UDXXCPHOICRGTD-LJQANCHMSA-N 477.513 4.804 0 50 JJAA O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 497664539 ZCJAJIOPCHLZCU-OAQYLSRUSA-N 486.645 4.964 0 50 JJAA O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cc(Br)c(Cl)cc1Cl 1875357399 FNDXBLQERPXCCK-QGZVFWFLSA-N 475.191 4.921 0 50 JJAA CS(=O)(=O)Nc1cc(C(=O)N[C@H](c2cccc(Cl)c2)c2ccccn2)cc(C(F)(F)F)c1 1875360809 LVIVAZRIVLXTDQ-LJQANCHMSA-N 483.899 4.645 0 50 JJAA COC(=O)C[C@@H](NC(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1)c1cccc(Br)c1 2325870650 JFDPLLPFHYPZKR-MRXNPFEDSA-N 469.257 4.983 0 50 JJAA COc1ccc(CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1OC 670657 PLDNVABBDGINPW-UHFFFAOYSA-N 456.498 4.620 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 686684 OOROELYPQNCIGO-UHFFFAOYSA-N 470.904 4.818 0 50 JJAA O=C(Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1)c1ccccc1 1116740 MVVFIUFBLLDHSY-UHFFFAOYSA-N 488.638 4.990 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1Cl 1147660 OKLYCRJRYTYWIJ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(c1cccnc1Cl)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 2763060 YWHVHALCVNQMTD-UHFFFAOYSA-N 454.766 4.855 0 50 JJAA CC[C@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)n1nc(C)c2sc3ccccc3c2c1=O 8587744 IEEQPXHXBBRFJI-OAQYLSRUSA-N 474.630 4.836 0 50 JJAA O=C(CC1CCCC1)Nc1cccc(N2CCC(N3CCC(N4CCSCC4)CC3)CC2)c1 11980738 AXQTTXPFZJPQMK-UHFFFAOYSA-N 470.727 4.687 0 50 JJAA Cc1nc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cs1 12450139 SJWIYYSIBGRLES-IBGZPJMESA-N 467.595 4.725 0 50 JJAA O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC[C@@H]1CCCO 12464032 DMDGSNNAESPBAH-RUZDIDTESA-N 450.623 4.540 0 50 JJAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CCC1=C(C)CCCC1(C)C)CC2 14750299 FGLNJQSWJCTTJS-UHFFFAOYSA-N 496.696 4.676 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)o1 15006634 FCKUEOGLBRZELJ-HFZDXXHNSA-N 462.638 4.911 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1 15822918 UKHHFSKYAGCAFR-UHFFFAOYSA-N 481.599 4.685 0 50 JJAA Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1S(=O)(=O)N1CCC(C)CC1 16115392 ZSEUKTLMQXCACV-UHFFFAOYSA-N 492.597 4.887 0 50 JJAA CC(C)c1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C/C=C/c3ccccc3)C2)cc1 20999626 UUBDXTPEPMLQCS-PJLXGWBQSA-N 468.645 4.767 0 50 JJAA COC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCC2 22258588 HYFJJGANNLZAHP-OPVDJQKYSA-N 469.562 4.810 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(N2CCC(N[C@H]3CCCN(Cc4ccccc4)C3)CC2)cc1 32550971 PEMIFKOZAHRHQS-NDEPHWFRSA-N 498.671 4.927 0 50 JJAA CCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1 34800665 BVDSDSFBMWNKAQ-QHCPKHFHSA-N 467.363 4.944 0 50 JJAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 39959686 YZUPZAJQAHAPDO-SFHVURJKSA-N 461.703 4.801 0 50 JJAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 100115858 DWFVYKKSQBKBJI-DEOSSOPVSA-N 493.529 4.745 0 50 JJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCc4c(ncn4CCc4ccccc4)C3)ccc21 929067657 SMPMWHQURSANQF-MUUNZHRXSA-N 477.564 4.779 0 50 JJAA COc1ccc(-n2nc(C3CCC(C)CC3)nc2Cn2cc(C(F)(F)F)nn2)cc1Cl 1875348740 AQSPIRWHDOPHAO-UHFFFAOYSA-N 454.884 4.882 0 50 JJAA O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCc1ccc(C(=O)c2ccccc2)cc1 1076148 FUPHXPRKWOIHDE-UHFFFAOYSA-N 468.292 4.564 0 50 JJAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1ccccc1C(F)(F)F 1427422 LJMYCFABCAJYIO-IBGZPJMESA-N 450.482 4.977 0 50 JJAA O=C(NC(=S)Nc1ccccc1I)C(c1ccccc1)c1ccccc1 2145438 BJQIDLJGVKWOBS-UHFFFAOYSA-N 472.351 4.936 0 50 JJAA CN(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 3197350 CECCAFZJBOOOOH-UHFFFAOYSA-N 453.955 4.894 0 50 JJAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCc2ccccc2C1 9059406 JKRMSDIVAZHLJO-UHFFFAOYSA-N 455.505 4.938 0 50 JJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 9380006 NXAPHAQDFABAMA-DEOSSOPVSA-N 460.534 4.519 0 50 JJAA O=C(NC[C@@H]1Cc2cc(-c3cnccn3)cc(Cl)c2O1)c1csc(-c2cccs2)n1 11977502 WLNONUQCBXNTQU-AWEZNQCLSA-N 454.964 4.716 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cnn3c(-c4ccco4)ccnc23)sc2c1CC[C@@H](C)C2 13644534 GUCGZCFVNJFYKV-CYBMUJFWSA-N 450.520 4.605 0 50 JJAA Cc1nc([C@H](C)NC(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)cs1 15071467 VZLRXAAKCVFGQL-ZDUSSCGKSA-N 450.593 4.833 0 50 JJAA CCOc1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)ccc1OCc1ccc(F)cc1 15837079 FJODAVJADGSQTF-UCQKPKSFSA-N 460.530 4.882 0 50 JJAA CCOc1cccc(-c2cc(C(=O)N[C@@H](C)C(OC)OC)c3cc(Br)ccc3n2)c1 20189854 CQLKLSANTKWSGK-AWEZNQCLSA-N 473.367 4.800 0 50 JJAA COC(=O)c1cc(C)sc1NC(=S)Nc1ccc(Cn2cc(Br)cn2)cc1 20344909 NZILZTQNBYAGOI-UHFFFAOYSA-N 465.398 4.659 0 50 JJAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 65362522 ANBLTZFKKZFXQX-UHFFFAOYSA-N 477.878 4.642 0 50 JJAA COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)c1 137515730 GAZHQWQMDQVGHO-RBZQAINGSA-N 478.932 4.717 0 50 JJAA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229999772 JZDBCNWYNNNJMC-PWRODBHTSA-N 467.294 4.639 0 50 JJAA C[C@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1 1875327524 YEICMUNUMUMBFC-JLCFBVMHSA-N 499.976 4.640 0 50 JJAA O=C1COc2c(cc(C(F)(F)F)cc2NC(=O)NC[C@@H](O)c2ccc(-c3ccccc3)cc2)N1 1875351571 ATACPVRRVCQILR-HXUWFJFHSA-N 471.435 4.558 0 50 JJAA O=C(COc1ccc(CNC(=O)c2cn(-c3cccc(Cl)c3)nn2)cc1)Nc1ccc(Cl)cc1 1875358879 MJJRIVKAJXUJNZ-UHFFFAOYSA-N 496.354 4.522 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2OC)sc2c1CC(C)(C)OC2 1127867 CLGAYEQYOKHUKM-UHFFFAOYSA-N 468.369 4.800 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2sccc2C)cc1 1127926 APOBQYYANUSUQG-OAQYLSRUSA-N 481.549 4.613 0 50 JJAA COc1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(=O)/C=C/c3ccccc3)c2)n1C 1181235 DBHCUBLNIPRHPK-FOCLMDBBSA-N 499.596 4.873 0 50 JJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(Br)cc2)NC(=S)N1 1218186 WLAKQMWFYKUIPV-KRWDZBQOSA-N 450.789 4.842 0 50 JJAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCCn4nc(C)cc4C)c3n2)s1 2794249 LBVNUGVEKWJLEF-UHFFFAOYSA-N 476.528 4.672 0 50 JJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(C)cc3)cc2)c1 2843213 YXBJMDMSTRMFRE-UHFFFAOYSA-N 486.615 4.934 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 10059752 GDECDYHJFMDLCS-UHFFFAOYSA-N 464.465 4.791 0 50 JJAA O=C(c1cc(-c2ccccc2)on1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1 12245864 GEYDWWGZISMYGS-UHFFFAOYSA-N 471.582 4.996 0 50 JJAA CNS(=O)(=O)c1cc(NCc2ccc(Cl)cc2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14743066 BCAHLCPPFPKTSS-UHFFFAOYSA-N 469.994 4.601 0 50 JJAA COc1ccc(CN2C(=O)N(C)C3(CCN([C@@H](C)Cc4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 14744049 RUBWIXDKQXLVRW-SFHVURJKSA-N 489.538 4.574 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2F)C4)cs1 15068511 BKOOYECFSSWCEX-IUODEOHRSA-N 472.586 4.758 0 50 JJAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 15318877 MEMMJGXLTRSCSG-UWJYYQICSA-N 484.522 4.935 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccnc4)c(Cl)c3n2)cc1OC 22107919 PIDKBQCCPFLPKA-UHFFFAOYSA-N 477.830 4.733 0 50 JJAA O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 914448002 HGEHIYSDCVYQNV-HXUWFJFHSA-N 490.007 4.805 0 50 JJAA O=C(c1cnc(O)c2ccccc12)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857706345 GGJXSPUDKJTNKS-QFIPXVFZSA-N 459.590 4.652 0 50 JJAA CC(C)CN(Cc1cc(Cl)ccc1Br)C(=O)[C@@]1(C)Oc2ccccc2NC1=O 1875346514 GLAGSTSMTMOKIL-NRFANRHFSA-N 465.775 4.877 0 50 JJAA COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2837851 HFHLJLMGAKSYSB-UHFFFAOYSA-N 484.931 4.918 0 50 JJAA CC(C)COC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9301911 JGZLOKHVEFRYGO-RWGOJESNSA-N 464.971 4.677 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(C(C)C)[nH]n1)CC2 11785224 KDSJIGBQISBRIL-FTJBHMTQSA-N 478.662 4.557 0 50 JJAA COc1cccc2c1OCCCN([C@@H]1CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC1)C2 11786394 AZQRILXNSULZIQ-OAQYLSRUSA-N 462.512 4.880 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 12244078 QXPHPUHSRSMHQB-MUUNZHRXSA-N 493.611 4.503 0 50 JJAA COc1cc(CNC2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc(OC)c1 12247822 NLITVGPEEIZQAI-OAQYLSRUSA-N 473.617 4.953 0 50 JJAA Cc1c(C(=O)N(C)CC(C)C)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12279800 ANPKTCVIWXMUKS-UHFFFAOYSA-N 452.624 4.888 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n(C)n1 14994424 MEVRXYBLHWHAGW-MHZLTWQESA-N 495.627 4.512 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N(C)Cc3cscn3)c2C(C)C)nc1-c1ccc(F)cc1 19836381 OACKVPOUHJNNTP-UHFFFAOYSA-N 450.543 4.629 0 50 JJAA O=C1NC2(CCCC2)C(=O)N1CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 207724070 YMCHGBXTIIFKQT-RCJRTFCZSA-N 494.642 4.797 0 50 JJAA COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253413982 WDFMQHNQYIRVIB-LJQANCHMSA-N 480.948 4.640 0 50 JJAA biogenic COc1cccc(C(=O)N2CCN(Cc3nc(NCc4ccc(C)cc4)c4ccccc4n3)CC2)c1 299788064 WAWATQQNDGGDFE-UHFFFAOYSA-N 481.600 4.517 0 50 JJAA C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)N1c2ccccc2C[C@H]1C 917283615 BSWAAZIDLGCKMO-UZEJHQAJSA-N 455.510 4.664 0 50 JJAA Cc1ccc(-c2nnc([C@@H](C)N3CC[C@H](c4ccccc4)[C@H](NC(=O)C(F)(F)F)C3)o2)cc1C 1473656537 NHWSOGCXBRKPHH-DUXKGJEZSA-N 472.511 4.951 0 50 JJAA O=C(NCc1ccc2c(c1)OCCO2)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302408 OXEOFEHHVCEILU-RUZDIDTESA-N 490.431 4.962 0 50 JJAA Cc1cc(C(=O)N[C@@H](CNC(=O)c2cccc(O)c2C)c2ccc3ccccc3c2)cnc1F 1875389610 VFOZYWHCODIDCB-QHCPKHFHSA-N 457.505 4.597 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 707570 GFZMROJQEFRBJJ-VUUXHMSQSA-N 461.439 4.845 0 50 JJAA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@H]2c1ccccc1F 781653 ZNIJEVKCFFYEBL-DSNGTPCMSA-N 491.559 4.918 0 50 JJAA Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 1058046 HULBVGCMHITWDD-UHFFFAOYSA-N 450.589 4.777 0 50 JJAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2N2C(=O)c3ccc(Br)cc3C2=O)cc1 1173518 GDNZTXGJTSRKSN-OAHLLOKOSA-N 492.325 4.986 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1178953 OOQIHLVEHGUJMI-UHFFFAOYSA-N 460.939 4.546 0 50 JJAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccccc1I 1195688 YIUXDUDWQFGRSG-UHFFFAOYSA-N 455.708 4.639 0 50 JJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)c1 1232961 LBTFEZLYPKLZIN-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 2977131 CZVZLFHAEITEDE-QFIPXVFZSA-N 450.520 4.604 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 9128694 HBUZWLAOCWVXRF-VWLOTQADSA-N 490.531 4.598 0 50 JJAA COc1ccc(CN(C(=O)c2cn(C)c3ccccc3c2=O)C2CC2)cc1OCc1ccco1 12278958 XOLRIFGUBFHAIP-UHFFFAOYSA-N 458.514 4.524 0 50 JJAA CN(C)CC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cccc(-c3ccco3)c2)CC1 12457048 BFEPMLXPXNKCQS-AREMUKBSSA-N 491.607 4.569 0 50 JJAA O=C(CN1CCCCC1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 14889161 FWFVENOVHLEYIA-UHFFFAOYSA-N 461.581 4.857 0 50 JJAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)c1ccc(-n2cccn2)cc1 14993907 YSWFBHRCJGKGFE-UHFFFAOYSA-N 469.589 4.618 0 50 JJAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(Cc2ccc(-c4ccccc4Cl)o2)CCO3)CC1 20202764 YHUSRRKRTPPJTL-UHFFFAOYSA-N 480.008 4.659 0 50 JJAA COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc(OC)c1OC 25583108 FKKNOBIXNKMMDE-AFMDSPMNSA-N 460.486 4.683 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)ccc2Cl)cc1 101471736 IRSGRDFIUPMCCS-TWOQFEAHSA-N 467.418 4.802 0 50 JJAA O=C(Nc1ccccc1)Nc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 116643050 WPQGZHAFNIZDIR-OAQYLSRUSA-N 471.561 4.891 0 50 JJAA C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1)c1ccccc1 169774486 GMDJPIWESFLFBS-HOYKHHGWSA-N 493.007 4.538 0 50 JJAA CCOC(=O)c1sc2nc([C@H](C)N3CCC[C@H]3c3ccc4c(c3)OCCO4)nc(O)c2c1C 253529421 YOVLJMZLQGOPIE-HOCLYGCPSA-N 469.563 4.551 0 50 JJAA CO[C@@]1(C)O[C@]2(C)CO[C@H](c3ccccc3)O[C@@]2(C)[C@](C)(O)[C@]1(C)O[C@]1(C)OC[C@H](C)[C@@H](C)[C@@H]1C 257346839 BHHCZUBJUMCTLK-HDTOYVMDSA-N 492.653 4.823 0 50 JJAA CSc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc3nccnc3c2)C1 408525737 ZMKXTCOBGYISIZ-HSZRJFAPSA-N 460.584 4.892 0 50 JJAA O=C(N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325722634 VIBRBLDOOOHISI-GGAORHGYSA-N 458.493 4.951 0 50 JJAA Cc1nc(C(F)(F)F)oc1C(=O)NC1(CN(C)C(=O)[C@@H](C)c2ccc3ccccc3c2)CC1 2325829793 SJJHQNROLBISLY-AWEZNQCLSA-N 459.468 4.680 0 50 JJAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 1076501 DOYAKPRUOBQWAK-UHFFFAOYSA-N 451.386 4.655 0 50 JJAA COc1cc(C=O)cc(I)c1OC(=O)c1cc(Cl)ccc1Cl 1163038 PFJIWUJLNKOKBK-UHFFFAOYSA-N 451.043 4.638 0 50 JJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1 1171438 IYXGTEFBWVEXHH-UHFFFAOYSA-N 483.347 4.788 0 50 JJAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)c1 2880272 YFTFTUNRMZHMCZ-UHFFFAOYSA-N 497.365 4.782 0 50 JJAA Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCCCn2ccnc2)cc1 5401981 VXOCQNMCLMHTDX-OOAXWGSJSA-N 480.568 4.961 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 8498009 BVKHHDSTZBCNBT-OXKQJOBUSA-N 464.348 4.925 0 50 JJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1nc2ccccc2[nH]1 11785092 FMABULRZJPERLR-UHFFFAOYSA-N 471.586 4.596 0 50 JJAA C[C@@H](Cc1ccsc1)NC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12042499 ZDNREWAUCOTMKO-WCQYABFASA-N 491.997 4.742 0 50 JJAA CC[C@@H](COC)NC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 12157430 OAOMDFVMUXEDCI-SFHVURJKSA-N 465.554 4.660 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC/C=C/C(C)C)cc12 14750250 LGJMYTWUGWRKMD-FXYAVYNXSA-N 456.587 4.611 0 50 JJAA CCn1c(CN2CCC[C@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)nc2ccccc21 15074392 NGELYFWCPIBPKI-LJQANCHMSA-N 450.583 4.704 0 50 JJAA C[C@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 20312339 JALLHXQGGKGXDY-VIFPVBQESA-N 489.800 4.522 0 50 JJAA COC(=O)[C@H](CCSC)NCc1cc2ccc(Cl)cc2nc1OCCOc1ccccc1 42987498 PYABNZWEMQIDGN-NRFANRHFSA-N 475.010 4.730 0 50 JJAA CCc1cccc(CC)c1NC(=O)CS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 95400482 WKBFWMSJGKXOGT-SFHVURJKSA-N 475.408 4.578 0 50 JJAA CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 239235684 WMVOSIJHOFFXPO-BUAWBDNCSA-N 471.682 4.863 0 50 JJAA COc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)c(Cl)c1 239310221 IGDLZOWSMBRSLB-ATGKERLUSA-N 497.378 4.659 0 50 JJAA CCN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(OC)cc2)CC1 299768288 SRNPLFOPQYOWHX-MUUNZHRXSA-N 464.650 4.794 0 50 JJAA Cc1cc(=O)c(C(=O)N2CC[C@H](N(C)C)C2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 299782055 XXMSNVHGOYAGTN-AVRWGWEMSA-N 495.595 4.590 0 50 JJAA Cc1noc2nc(-c3cccs3)cc(C(=O)N[C@@H]3CC4(CCN(C)CC4)Oc4ccccc43)c12 1875254104 GKXYMUDSUAJOBF-HXUWFJFHSA-N 474.586 4.978 0 50 JJAA CC[C@@H](CNC(=O)Nc1ccc(Oc2ccnc(C(=O)NC)c2)c(F)c1)Oc1ccccc1C 1875326191 DPTXHBXWVRWUAC-SFHVURJKSA-N 466.513 4.660 0 50 JJAA CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc4c(c3)C[C@@H](N)CCC4)c2)c1C(F)(F)F 1875352421 GTLVRHCXRPKOBC-SFHVURJKSA-N 486.494 4.526 0 50 JJAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 909663 RXOIYFBVRUYHJB-UHFFFAOYSA-N 451.935 4.779 0 50 JJAA Cc1c(C(=O)Nc2ccccc2)sc2ncn(Cc3cccc(Br)c3)c(=O)c12 957748 VUCGVORSNVPCGF-UHFFFAOYSA-N 454.349 4.830 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 1116791 NJCAFMOMBLTBLW-UHFFFAOYSA-N 474.966 4.709 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1184567 YZDBBGIQOSBBEC-INIZCTEOSA-N 479.216 4.955 0 50 JJAA CC(=O)N1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3c(C(F)(F)F)c2C1 1429426 XERANNAQNXEWNK-UHFFFAOYSA-N 468.888 4.708 0 50 JJAA CCCOc1c(I)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OCC 2834834 HWPQTDQMBMVWID-UVTDQMKNSA-N 483.327 4.885 0 50 JJAA COc1c(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc2ccccc2c1Br 2879779 CQOYBEJILWKYMW-UHFFFAOYSA-N 450.745 4.786 0 50 JJAA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)CCc3ccccc3)n2)cc1 9847033 UNVQMLSTZZDTCF-UHFFFAOYSA-N 471.561 4.793 0 50 JJAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N(C)Cc1nc(-c3ccccc3)cs1)C2 11999475 PAXFQKMBDRGOAX-GDBMZVCRSA-N 482.631 4.655 0 50 JJAA Cc1nc(C(=O)NC[C@@H](C)Oc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)cs1 14995715 RUZICTILIMOVEH-GOSISDBHSA-N 485.053 4.624 0 50 JJAA CC(C)C(=O)N(CCC1=CCCCC1)Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3 19938928 PVWSPKDKVCINFD-UHFFFAOYSA-N 465.594 4.675 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@@H]3CCc4ccccc4C3)cnc2n1C 20777836 NPHHRALFMQRPCX-JOCHJYFZSA-N 482.584 4.901 0 50 JJAA COc1ccc2c(c1)C1=C([C@H](c3ccc(OC)c(OC)c3)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=N1 25784077 DAAXVBZELHFENA-UIOOFZCWSA-N 486.503 4.656 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc3ccccc3nc2Cl)C(=O)N1c1ccccc1 138610450 VGXXSSLSPZIDOU-RJGXRXQPSA-N 455.901 4.939 0 50 JJAA Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)[C@@H]12 247661014 SEENHHPRYAMRRW-LCERPBOYSA-N 492.597 4.562 0 50 JJAA CC1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@H](C)c3cccs3)C4=O)C2)CC1 299799569 STWRPGRONSVMKD-MOPGFXCFSA-N 465.619 4.580 0 50 JJAA Cc1ccc([C@@H](OC[C@@H](O)Cn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2)cc1 684780889 BWTJNCAOMLDUJF-OFVILXPXSA-N 460.599 4.812 0 50 JJAA O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cnc2sccn2c1=O 919266041 WQXHOPBSLANAAD-QGZVFWFLSA-N 474.325 4.600 0 50 JJAA COCCn1cc(-c2nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2cc(OC)ccc21 1848442884 NBCCZNLXLCHPGR-UHFFFAOYSA-N 471.513 4.988 0 50 JJAA COc1cc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)ccn1 1875302458 RABYUSWDXLIQIC-QHCPKHFHSA-N 463.409 4.595 0 50 JJAA O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1062287 XOMAKDGOFUACJT-UHFFFAOYSA-N 458.492 4.637 0 50 JJAA O=C(CSc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1 1160216 LFWLGESZUANGCY-OAQYLSRUSA-N 450.951 4.733 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1C 1167169 XTBKHRHWEZHXFS-UHFFFAOYSA-N 450.969 4.558 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cccc(Br)c2)cc1 1169838 GREJQBYGOHDBAS-UHFFFAOYSA-N 487.419 4.578 0 50 JJAA Nc1nnc(S[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)s1 2843263 VYECXKANTGQYKH-ZWKOTPCHSA-N 475.020 4.794 0 50 JJAA CC[C@@H]1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1 2941303 SOLULFIFMCVEHX-MRXNPFEDSA-N 479.627 4.964 0 50 JJAA aggregator CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 3672621 NDIJRTCYKBGYEX-QGZVFWFLSA-N 466.790 4.518 0 50 JJAA CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)CCc4cccnc4)c3)oc2C)cs1 12217799 XSSSDCNICRFMIR-UHFFFAOYSA-N 493.614 4.725 0 50 JJAA Cc1ccccc1Cc1c(C(=O)N2CCc3ccccc3C2)c(=O)cc(C)n1Cc1ccncc1 12243768 SORDYSXUYXUALP-UHFFFAOYSA-N 463.581 4.698 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3nccnc3c2)n1C[C@@H]1CCCO1 14981789 WHSZEGVPWHKDFE-QFIPXVFZSA-N 474.634 4.633 0 50 JJAA O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169689176 AMGPDIQQDTWGEK-UEXGIBASSA-N 464.827 4.704 0 50 JJAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 245227557 JDAGGLNVGHBHEU-RMVXJAJNSA-N 465.527 4.562 0 50 JJAA CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 253414891 YYQFMJYNGQCXMA-PKTZIBPZSA-N 458.562 4.690 0 50 JJAA biogenic CCOC(=O)C[C@H](O)C[C@@H](O)/C=C\c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 256068790 ZVJXPFSQAFIMQI-FJXFTSETSA-N 466.553 4.880 0 50 JJAA Cc1ccc2nc(COc3ccccc3C(=O)N[C@@H]3CCc4nc(-c5ccccc5)cn4C3)cn2c1 1875256952 MDUHHZHZPGRRPX-JOCHJYFZSA-N 477.568 4.830 0 50 JJAA CC(C)OCCc1nc(CCc2ccc(C(C)(C)C)cc2)n(-c2ccccc2S(C)(=O)=O)n1 1875348629 XIRYVNHLHIJABG-UHFFFAOYSA-N 469.651 4.721 0 50 JJAA O=C(Oc1ccccc1N(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 829900 YDVFNPFWVKZEAT-UHFFFAOYSA-N 457.507 4.942 0 50 JJAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1C 1074474 WGIBXWXNFOGLIL-UHFFFAOYSA-N 491.411 4.595 0 50 JJAA Cc1ccccc1CSCCNC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 2813105 SEOIAIBOJVOANX-UHFFFAOYSA-N 468.644 4.624 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1C 2842091 PDRRJMUHDKKXAX-UHFFFAOYSA-N 486.977 4.562 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@@H](C)CC(C)C)CC2 14537433 KKYHGJZGCFZAHX-QFIPXVFZSA-N 465.638 4.910 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccoc3)cnc2n1CC(C)C 14752207 RRVNZGYCZBKQDI-UHFFFAOYSA-N 460.534 4.865 0 50 JJAA Cc1cc(C)n(CCC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)n1 15004324 FRXYVIVZOBDFEW-SANMLTNESA-N 479.596 4.858 0 50 JJAA Cc1n[nH]c(O)c1[C@H](c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1)c1c(O)n[nH]c1C 19930617 KWZMADDVHYOXRA-UHFFFAOYSA-N 460.534 4.858 0 50 JJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226890478 ROGZTUDBUVLFII-ISJGIBHGSA-N 476.504 4.674 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239184831 RBJFBZHOWJLXPD-AEZRXPCCSA-N 491.385 4.821 0 50 JJAA O=C(Nc1ccc(Cl)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1cc2ccccc2cc1O 239296735 DDXDNQUZYFPLPP-WVZRZZCNSA-N 458.901 4.763 0 50 JJAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@H]12 248003477 GLZLEXLSPBJSHG-XCZPVHLTSA-N 471.004 4.996 0 50 JJAA COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1OC 328598987 PPCVRVICAZJXGO-NRFANRHFSA-N 456.951 4.897 0 50 JJAA COc1ccc(C[C@@H]2CCCCN2C(=O)CSc2nncn2-c2ccc(C)c(C)c2)cc1 1452946468 ZFCWHRMTRWHGMI-NRFANRHFSA-N 450.608 4.609 0 50 JJAA Cc1ccc(Cn2c(-c3cccnc3)nnc2N2C[C@@H](CCN3CCCC3=O)c3ccccc32)cc1 1875331023 LSXJYFHBJXJBGB-XMMPIXPASA-N 478.600 4.945 0 50 JJAA Cc1cc(=NC(=O)N[C@@H]2c3cccc(Br)c3CC2(C)C)[nH]n1Cc1ccccc1 1875336464 FNILKOPWZGIWFM-OAQYLSRUSA-N 453.384 4.869 0 50 JJAA CCOc1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 816991 JFQMBSQORHLLPC-UHFFFAOYSA-N 458.967 4.957 0 50 JJAA O=C(Nc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccccc3)c2)cc1)c1ccccc1 1195967 RISLDAARNVZFNF-UHFFFAOYSA-N 492.578 4.573 0 50 JJAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)CC1 9556663 FTPFYYMAFDAXSN-UHFFFAOYSA-N 498.048 4.577 0 50 JJAA CCC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)c2c(c1)nc(Cc1ccccc1)n2C 11784527 IDKCDNZHSKLZAM-HSZRJFAPSA-N 488.632 4.934 0 50 JJAA COc1ccc2c(c1)NC(=O)[C@H]2CC(=O)N1CCC(c2[nH]ncc2-c2cccc(C(F)(F)F)c2)CC1 11785214 GPQFOEKOIXVJIS-FQEVSTJZSA-N 498.505 4.936 0 50 JJAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)N(C)Cc4nccs4)c(C)c23)cc1 11910223 VOHXFDUWOTVIGV-UHFFFAOYSA-N 467.620 4.552 0 50 JJAA Cc1noc(C)c1CC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 12280671 KWKRSFQTJPSMQO-XMMPIXPASA-N 465.619 4.518 0 50 JJAA Cc1ccccc1C1=N/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)O1 16225357 SDCGKRIJPSQTJY-STZFKDTASA-N 453.903 4.761 0 50 JJAA CCOc1cc(CNC2CCCC2)cc(Br)c1OCC(=O)NCCc1ccccc1 16382780 RXIINKOUTBYRNP-UHFFFAOYSA-N 475.427 4.618 0 50 JJAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 16399828 ABEZNRFHZOZMTI-SFHVURJKSA-N 465.575 4.576 0 50 JJAA COc1ccc(CCn2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccccc3c2=O)cc1 20310832 WQSXQWNUUGNDOS-UHFFFAOYSA-N 487.581 4.581 0 50 JJAA Cc1cc(C)cc(NC(=S)N2CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 54254387 BMUQEPIPGSMJSE-UHFFFAOYSA-N 451.423 4.563 0 50 JJAA COc1ccc([C@@H]2CCCN2C(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)c2ccccc12 252523050 BSPWEHLYRPJMNC-PKTZIBPZSA-N 457.530 4.692 0 50 JJAA CC(C)(C)c1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2N)cc1 1875253093 WIBOUYLXXZWHDW-UHFFFAOYSA-N 467.639 4.897 0 50 JJAA CC[C@H](C)Oc1ccc(C(=O)NC2CC3(CCN(C(=O)c4cccc(C(F)F)n4)C3)C2)cc1 1875326208 MFVKLZKEEZIWFT-GSRCONFASA-N 457.521 4.621 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OC)c(OC)cc4C(C)=O)c3n2)cc1 649557 QEVXEXTUKACWSG-UHFFFAOYSA-N 496.470 4.815 0 50 JJAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1170994 NYMRQHFXKISZKZ-GOSISDBHSA-N 488.824 4.584 0 50 JJAA COc1ccc(/C=C/C(=O)NC(=O)c2ccccc2OCC(=O)c2ccc(Br)cc2)cc1 1176416 NWVBXZDYAPVTGI-OVCLIPMQSA-N 494.341 4.689 0 50 JJAA biogenic O=C(c1ccc(C[S@](=O)Cc2ccccc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1 9117905 OSTARNDTDVKCCZ-HKBQPEDESA-N 477.413 4.998 0 50 JJAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 9329952 CVAWVAYMAOVEMR-GFCCVEGCSA-N 462.984 4.962 0 50 JJAA Cc1cc(C)cc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)c1 9805662 IXSHDKVNGAGLPS-UHFFFAOYSA-N 498.048 4.501 0 50 JJAA COc1ccc(CC(=O)n2nc(NCc3cccs3)nc2NCc2cccs2)cc1OC 9907555 USBFCLOVNKEUCP-UHFFFAOYSA-N 469.592 4.525 0 50 JJAA Cc1nc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cs1 11782470 SRUZTOGTOSFITF-NRFANRHFSA-N 453.633 4.749 0 50 JJAA O=S(=O)(c1cccc(Cl)c1)N(Cc1ccc(OCCN2CCCCC2)cc1)C[C@@H]1CCCO1 11963829 VCSCZIINDUPZEC-DEOSSOPVSA-N 493.069 4.575 0 50 JJAA COc1ccc(CN2C(=O)N(C)C3(CCN([C@H](C)Cc4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 14744050 RUBWIXDKQXLVRW-GOSISDBHSA-N 489.538 4.574 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccccc3OC)cc12 14750196 BXNPKUVYLLIBNI-XLIONFOSSA-N 494.592 4.607 0 50 JJAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14751233 NIFRFTXJRCPIRJ-UHFFFAOYSA-N 477.630 4.737 0 50 JJAA O=C(Nc1cccc(Cl)c1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1 15745707 PANFCTWDTHOVBD-GRSHGNNSSA-N 456.727 4.907 0 50 JJAA CCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C 18250111 ZPVFUFZGNCFPJQ-IBGZPJMESA-N 460.397 4.588 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101696627 YOVOKJLIKVXMKR-RROVZYSISA-N 490.909 4.940 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(O)c(Cl)c2)cc1OC 263585759 MDQAVLNSRPXICA-AWEZNQCLSA-N 494.883 4.983 0 50 JJAA biogenic COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc(OC)c1O 409414575 XJZJFSHVDSOXRW-JOCHJYFZSA-N 461.518 4.795 0 50 JJAA CC(C)(C)OC(=O)N1CCc2ncc(NC(=O)N[C@@H]3CCCN(c4ccccc4Cl)C3)cc2C1 1875327392 XILLVNLTQIOLGZ-GOSISDBHSA-N 486.016 4.819 0 50 JJAA O=C(N=c1cc2n([nH]1)CCCN(Cc1ccccc1)C2)c1cn(-c2ccccc2)nc1-c1ccccc1 1875351854 LOGCBHIUAZZESW-UHFFFAOYSA-N 488.595 4.816 0 50 JJAA COc1ccc(C(O)(c2ccc(OC)cc2)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 638657 GJSYWZLTIIFQTD-UHFFFAOYSA-N 486.564 4.893 0 50 JJAA COC(=O)[C@@H]1C(=O)Oc2ccc3ccccc3c2[C@H]1[C@@H](C)C(=O)c1ccc(Br)cc1 1111280 XEORBFKZSBAWIA-WHIIXXIBSA-N 467.315 4.913 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCCCC2)cc1 2226147 FRCFCJGUEDMHAW-UHFFFAOYSA-N 488.613 4.700 0 50 JJAA COc1ccccc1NC(=S)N[C@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 2905342 DUDKLKJNFQZKBM-FLVLSHQESA-N 458.798 4.508 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccc(Cl)cc1Cl 9304996 VHGWKXNDUUTUMN-UHFFFAOYSA-N 451.335 4.701 0 50 JJAA O=S(=O)(c1ccccc1)c1nc(C(c2ccccc2)c2ccccc2)oc1N1CCOCC1 9993019 IESKJMRRUNFOIY-UHFFFAOYSA-N 460.555 4.524 0 50 JJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Br)cc2)cc1 12380124 PGNNUSADWCWHBM-DEDYPNTBSA-N 453.292 4.654 0 50 JJAA CC(=O)Nc1ccc(CN2CCC([C@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)cc1 14994082 VUIJVSKSQFNMQA-LJAQVGFWSA-N 491.655 4.781 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446402 XENRQNWROSXSPT-UZUQRXQVSA-N 480.561 4.625 0 50 JJAA in-vitro COc1ccc(N(Cc2ccc(C(=O)NC3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 15745991 WUAFPRYMWAPJMY-UHFFFAOYSA-N 464.587 4.763 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 22171276 RPERJXZRMOLZIN-MRXNPFEDSA-N 492.812 4.613 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccs1 52595976 WJPMZQZDZCSVOE-KNQAVFIVSA-N 478.643 4.685 0 50 JJAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cccn1-c1ccccn1)C2 55211683 IQHAEFDUASJHIV-UHFFFAOYSA-N 471.557 4.960 0 50 JJAA O=C(NCc1ccsc1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1F 55569079 KSEDSSIPRIVHLG-AVRDEDQJSA-N 466.607 4.815 0 50 JJAA Cc1cc(N2CCN(C(=O)Nc3ncc(Cc4ccc(F)c(F)c4)s3)CC2)nc(C(C)C)n1 225505600 CJNZAQJUBTUJDU-UHFFFAOYSA-N 472.565 4.588 0 50 JJAA C[C@@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)Nc1ccc(N2CCCC2)cc1 856994387 LVQHGAYTJMGPSH-NIYFSFCBSA-N 484.552 4.925 0 50 JJAA Cc1c(C(=O)N[C@@H]2C[C@@H]3CN(C(=O)c4cccc(Cl)c4Cl)C[C@@H]32)c2ccccc2n1C 1875327225 PXVUOYYYBZMTSA-DKSSEZFCSA-N 456.373 4.684 0 50 JJAA Cc1cccc([C@H](C)C(=O)NCc2ccc3c(c2)CN(C(=O)[C@@H]2CC[C@H]4[C@@H](C2)C4(F)F)C3)c1 2325853546 UITUFDMMADEJGN-SMRNPNEFSA-N 452.545 4.939 0 50 JJAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1 1119728 BJCSYJXNRRZZIS-HXUWFJFHSA-N 493.629 4.611 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1 1170047 ZMZAGERLBGAYBM-UHFFFAOYSA-N 496.390 4.709 0 50 JJAA CCCOc1c(I)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC 2849508 HWILENXEAUHMFJ-SXGWCWSVSA-N 481.261 4.572 0 50 JJAA Cc1ccc(SCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2972451 IGEFLJJBWHRLTG-UHFFFAOYSA-N 468.644 4.716 0 50 JJAA O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccc3ccccc23)CC1 9933440 IEHIDHJGWBVRKZ-UHFFFAOYSA-N 450.538 4.870 0 50 JJAA COc1ccc(C(=O)NC(NCCc2c[nH]c3ccccc23)(C(F)(F)F)C(F)(F)F)cc1 12420388 BSLKSMCXUSYWAZ-UHFFFAOYSA-N 459.390 4.560 0 50 JJAA biogenic Cc1cc(C)cc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)c1 14533472 MUMMHDONOBWUFX-UHFFFAOYSA-N 482.628 4.740 0 50 JJAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)c2csc(C(C)C)n2)C3)c2ccc(C)nc12 14539806 QPBUFRBPNKAZNQ-UHFFFAOYSA-N 488.613 4.696 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCc1ccccc1 14741793 HQSMEUMHFFCIBO-PZJWPPBQSA-N 492.620 4.887 0 50 JJAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1 19741418 VETACPNKTWDBGX-NDEPHWFRSA-N 494.643 4.834 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1OCc1ccccc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 136801357 WDNHJDHBYJNFBD-WUEYEGCSSA-N 475.970 4.565 0 50 JJAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1)c1ccccc1 239046987 GBCHTARZVMPMND-PAQFTFEBSA-N 479.532 4.656 0 50 JJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc(OC)c1O 888089084 HDFSSKFPIXHULZ-QHCPKHFHSA-N 475.545 4.870 0 50 JJAA Cc1nc(-c2ccc(CNC(=O)N3CCc4c(cccc4NC(=O)Nc4ccc(F)cc4)C3)cc2)n[nH]1 1875322183 LCFIXJRGGLZYPV-UHFFFAOYSA-N 499.550 4.831 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@@H]3C[C@]3(C)c3ccc(F)c(F)c3)cc2C1 1875327167 SPEGYNBSYFSREZ-HKGBXIQFSA-N 472.536 4.594 0 50 JJAA O=S(=O)(c1c(Cl)ccnc1Cl)N(CC[C@@H](O)c1ccccc1)Cc1ccccc1 1875383574 ZPLIQOCWSBPKSU-LJQANCHMSA-N 451.375 4.703 0 50 JJAA O[C@@H](COCc1ccco1)COc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1 2325878191 HMEZCGBZFHZYDE-SFHVURJKSA-N 471.307 4.716 0 50 JJAA CCN(CC)C(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 1214726 YYZKLXHFSLBNJX-UHFFFAOYSA-N 452.576 4.573 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 1220651 CDOXRNKWFAHWGW-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CCC(=O)Nc1cc(C(=O)N2CCC(c3ccncc3)CC2)c2c(c1)nc(Cc1ccccc1)n2C 11784540 POXRYQQSQQJUHQ-UHFFFAOYSA-N 481.600 4.927 0 50 JJAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)ccc1OC 11839167 BDMJKARUBPSVIH-RUZDIDTESA-N 492.660 4.561 0 50 JJAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc1OC 12282556 BYONJEQFSUKIKN-FQEVSTJZSA-N 463.505 4.754 0 50 JJAA Cc1c(C(=O)N2CCCC[C@@H]2CCO)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12512893 YXMNYRUZBUTXDO-GOSISDBHSA-N 463.607 4.513 0 50 JJAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc5c(c4)Cc4ccccc4-5)CC3)C2=O)cc1 14532131 ZQBDJNZMRHIQAD-UHFFFAOYSA-N 481.596 4.695 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 14535514 OCHNTTLHTNBPJE-UHFFFAOYSA-N 466.582 4.641 0 50 JJAA Cc1ccc([C@H](C)CCN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)o1 14747395 ZOYOREYGMYDMPW-LJQANCHMSA-N 489.645 4.771 0 50 JJAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCc1ccccc1F 16425982 DBTQNZDCKTXILC-RUZDIDTESA-N 491.588 4.523 0 50 JJAA COC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)ccc1Cl 17860025 GGLPCIOFOGIGOZ-CSVUYUCVSA-N 471.940 4.871 0 50 JJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC[C@@H](c3nncn3C)C2)c(C)s1 19739868 IKQBMWUFEFZRLZ-GOSISDBHSA-N 450.587 4.865 0 50 JJAA COc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1 55108614 ZJVGDWKQCUODGP-HSZRJFAPSA-N 482.650 4.707 0 50 JJAA CCOC(=O)C1=C(N)Oc2ccc3cc(Br)ccc3c2[C@@H]1c1ccc(OC)cc1 135784876 VEAUNDNGZCGFLP-IBGZPJMESA-N 454.320 4.869 0 50 JJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(C)cc3)C2)cc1OC 253425119 AYTMBOZQNBXJDS-QFIPXVFZSA-N 450.560 4.861 0 50 JJAA BrC1(Br)C[C@H]2[C@@H]3[C@@H](C1)[C@H]1[C@H]4[C@@H]([C@H]2[C@H]31)C4(Br)Br 254838701 SWTSSGUICVBEPX-XZXATPOWSA-N 475.844 4.736 0 50 JJAA COc1cc(F)ccc1-n1nc(-c2ccc(Br)c(C)c2)nc1CCc1cnn(C)c1 1875349035 KSRJNWAWRIRCKX-UHFFFAOYSA-N 470.346 4.672 0 50 JJAA O=C(CCCCC(=O)Nc1n[nH]cc1-c1ccc(F)cc1)Nc1n[nH]cc1-c1ccc(F)cc1 2325721759 QESMARIJPAKIRA-UHFFFAOYSA-N 464.476 4.883 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C)cc2)cc1OC 678219 VTFGWLLQALJOLJ-UHFFFAOYSA-N 482.602 4.970 0 50 JJAA COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1[C@H](C(=O)OC)CC2 943850 OVMXMDQRRZPVOB-WNPFHQFXSA-N 454.331 4.696 0 50 JJAA CCc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)cc1 1150034 VHPVVVHQVIMIAD-UHFFFAOYSA-N 473.392 4.846 0 50 JJAA COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Cl)c1OCC(=O)O 2168294 DTYDFOTZMMCTNQ-PXNMLYILSA-N 468.314 4.702 0 50 JJAA CCOc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Br)ccc3n2)cc1 2789359 XJKLQCOCMUXUFH-UHFFFAOYSA-N 465.351 4.727 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1 2926606 PWRBIBMZBDJEIR-LJQANCHMSA-N 454.617 4.790 0 50 JJAA C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCN(C/C=C/c4ccccc4)CC3)c2C1=O 12152238 OPARBTRSWMWQDC-FXVWLTTGSA-N 457.599 4.941 0 50 JJAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(C)s3)cnc2n1C 14746171 RHLJUKXIPXOGJA-UHFFFAOYSA-N 464.547 4.603 0 50 JJAA CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OC)nnc1-c1ccncc1 20214240 SXBIOITUYWGWMN-UHFFFAOYSA-N 479.587 4.606 0 50 JJAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)C1 20568973 JPYYQYZDLMXIMO-LBPRGKRZSA-N 497.853 4.868 0 50 JJAA Cc1nc(-c2ccc(F)cc2)n(Cc2nc(-c3cccc(Cl)c3)oc2C)c(=O)c1CCO 169781080 FQFCYBDEXHUBMG-UHFFFAOYSA-N 453.901 4.558 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)N4c5ccccc5C=C[C@H]4[C@@H]3C2=O)c(C)c1 199032227 JYDCKBUQHNKXSP-CQJMVLFOSA-N 497.982 4.985 0 50 JJAA Cc1ccccc1[C@@H](NC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)c1ccncc1 299789365 YIIHLSUBJFXTBL-RRPNLBNLSA-N 461.993 4.921 0 50 JJAA COc1ccc(OC)c([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2C)c1 328599399 RNIZQWKXHXDNNV-JOCHJYFZSA-N 496.585 4.569 0 50 JJAA CC(C)Nc1cccc(-c2cn(-c3cccc(C(=O)N[C@@H]4COc5c(F)cc(F)cc5C4)c3)nn2)c1 2325853206 HVYBYHJGYNRKFO-QFIPXVFZSA-N 489.526 4.766 0 50 JJAA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccccc2I)NC(=O)N1C 820260 FPRAYUWHUCMVHG-GOSISDBHSA-N 468.335 4.527 0 50 JJAA Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C 2769349 VWDXGXUCNNHXQZ-UHFFFAOYSA-N 461.516 4.913 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(Cl)c(Cl)c2)cc1 2871156 GAMMCKMHJTWTEV-UHFFFAOYSA-N 455.407 4.756 0 50 JJAA O=C(COc1ccc(Cl)cc1)Nc1cc(NC(=O)COc2ccc(Cl)cc2)cc(C(=O)O)c1 2881207 VNIXHMAQZRIRQI-UHFFFAOYSA-N 489.311 4.727 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)Nc1ccc(Br)cc1-2 8452745 PBFAMSLRYIRECC-QGZVFWFLSA-N 459.325 4.645 0 50 JJAA Cn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 9304291 IAOWWCMWPPFCRQ-UHFFFAOYSA-N 482.368 4.563 0 50 JJAA C[C@H](c1nccs1)N(C)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11910439 KSYIFCXDYZJYNL-CLYVBNDRSA-N 473.598 4.579 0 50 JJAA CC(C)Cn1cc(C(=O)N(C)Cc2nc(-c3ccccc3)cs2)c(=O)c(C(=O)N2CCCCC2)c1 11976772 OZWDRYFQFIMTEP-UHFFFAOYSA-N 492.645 4.526 0 50 JJAA Cc1csc(CNC(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C(C)C)n1 14881112 GPEWTQRQHYFXGP-UHFFFAOYSA-N 450.543 4.595 0 50 JJAA CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1ccc2c(c1)OCO2 20214855 DXGKBIKBRXUJTC-UHFFFAOYSA-N 466.544 4.838 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1 245236910 WRVGMBLWXWIJJY-IFBUNOGVSA-N 492.597 4.562 0 50 JJAA COc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC[C@H]1C 248080043 ILCQMSOJCXFSQV-XLIONFOSSA-N 499.658 4.845 0 50 JJAA O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 252480435 CACBQGRYWKUTND-FQEVSTJZSA-N 472.998 4.514 0 50 JJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1848443698 QQQWWULPCZSUFF-SDRSNAJOSA-N 488.665 4.659 0 50 JJAA CCOc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c(OCC)cc1C 1875302902 MFAQJJJAMDDCJH-UHFFFAOYSA-N 473.422 4.610 0 50 JJAA C[C@@H](OC(=O)[C@@H]1CCCCCS1(=O)=O)c1nc2cc(Cl)ccc2n1Cc1ccccc1 1875342825 IXNJHLIWBNHIMZ-IERDGZPVSA-N 460.983 4.700 0 50 JJAA CCCn1cc(-c2nc(-c3cccc(N4CCCC4)n3)nn2C[C@@H]2CCCC2(F)F)c(C)n1 1875349378 VFGSLOJPSLZFCW-SFHVURJKSA-N 455.557 4.958 0 50 JJAA CC[C@@H](C(=O)Nc1cnc2c(c1)c(C)nn2-c1ccccc1)n1nnc(-c2ccc(Cl)cc2)n1 1875351731 GKYUHBIHWYSIAI-NRFANRHFSA-N 472.940 4.626 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccccc1 629938 QMHMPOCRFIZLPJ-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA CCn1cc(CN(C)C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)cn1 655344 WFVZCHATDLZQGU-UHFFFAOYSA-N 468.892 4.619 0 50 JJAA CCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc(OCC)c1OCC 722617 LIRODBALNDIYRP-UHFFFAOYSA-N 476.533 4.878 0 50 JJAA CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 844927 XRDWTCLVUSOYNV-UHFFFAOYSA-N 473.348 4.705 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1OC 881650 GGZLXCZKCITNPD-UHFFFAOYSA-N 451.479 4.778 0 50 JJAA O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc(Br)cc1 1049027 FGXFQYNKFYRTMZ-UHFFFAOYSA-N 480.391 4.882 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2Cc2cccs2)cc1 1070836 WOJZBJBZTQDHJK-FQEVSTJZSA-N 469.950 4.776 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1Cl 1165402 WLAXIKRRGQJVKV-UHFFFAOYSA-N 478.714 4.609 0 50 JJAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n2CC)cc1 2835414 WBICTZDOQPTGPF-MRXNPFEDSA-N 468.579 4.518 0 50 JJAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 2852810 FXQMBQMCSDVCFB-UHFFFAOYSA-N 481.318 4.561 0 50 JJAA CCCCn1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cn1 2881933 VHBZVIBWLAGYFV-DNVCBOLYSA-N 476.459 4.521 0 50 JJAA CCOC(=O)c1cnn(-c2ccccn2)c1CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 11881996 XKNUMSMDLBGPGZ-UHFFFAOYSA-N 496.611 4.592 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)Cc1ccc(F)cc1 14881750 IFOCQTJAWDQPTN-CQSZACIVSA-N 482.537 4.584 0 50 JJAA O=C(c1ccc(N2CCOCC2)cc1)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 15009005 OLLMZYOUVWEZFI-FQEVSTJZSA-N 462.981 4.653 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)c(Cl)c2)cc1 101471842 KMEWEJJCXNNWCE-QYWGDWMGSA-N 467.418 4.802 0 50 JJAA COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 141548533 JHEWYCSDCSUYTC-CQAGSAPUSA-N 495.362 4.512 0 50 JJAA COCCCNC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 206184261 IGENMVDLKGZRKB-PCSKABBVSA-N 463.703 4.546 0 50 JJAA CN(C)c1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1 1875306508 ITIVFBDCPRVKDN-JOCHJYFZSA-N 459.409 4.925 0 50 JJAA Cc1ccc(OCc2nc(C(=O)N(C)[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cs2)cc1 1875333737 JSLNLAPAUWYDEI-HXUWFJFHSA-N 465.575 4.514 0 50 JJAA CC[C@H](C(=O)Nc1cnc2c(c1)c(C)nn2-c1ccccc1)n1nnc(-c2ccc(Cl)cc2)n1 1875351732 GKYUHBIHWYSIAI-OAQYLSRUSA-N 472.940 4.626 0 50 JJAA C[C@H](CO)[C@@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)[nH]n1)c1ccc(Br)cc1 2325875969 HICOYGAAGUDDLY-CWTRNNRKSA-N 482.300 4.958 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1Br 869675 DWNCFWUSCHCUHF-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1 1191031 DHGSHRNRTGBCEB-XSFVSMFZSA-N 465.303 4.557 0 50 JJAA Cc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1C 1204349 HSPHMVVNAIUALM-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)ccc1Cl 2886362 AWXFWLFBKRUQPN-UHFFFAOYSA-N 498.004 4.938 0 50 JJAA CCC[C@]1(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)NC(=O)N(CCc2cccs2)C1=O 12035310 QCAZTXIVCANINC-XMMPIXPASA-N 492.016 4.726 0 50 JJAA CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1C(C)C 13995505 YIDMRBNUGGKKDI-UHFFFAOYSA-N 450.630 4.659 0 50 JJAA CN(Cc1cscn1)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCSCC1 14998649 VNSNGDRVUGDZJJ-UHFFFAOYSA-N 471.623 4.535 0 50 JJAA O=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239046894 FYXBUSSMZWGJKH-MVDTXMJBSA-N 452.432 4.515 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@H]3CCC[C@@H]3c3ccccc3)cc2C1 1875322127 JCTIOUUKKHZATH-LSWJPFSZSA-N 450.583 4.921 0 50 JJAA O=C(N[C@]12CCC[C@H]1N(c1nc(-c3cccnc3)nc3ccccc13)CC2)c1cccc(F)c1 1875361477 SWRDIADNVKJMEF-KCWPFWIISA-N 453.521 4.762 0 50 JJAA O=C(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1ccccc1 752915 MPKXNPQBMHLOKP-UHFFFAOYSA-N 460.331 4.915 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1 1152673 GBYUSUFIXIPEAO-UHFFFAOYSA-N 452.576 4.790 0 50 JJAA Cc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(C)c(C)c3)cc(C(=O)O)c2)cc1C 1178241 LRKNRBSIVXRSIW-UHFFFAOYSA-N 476.529 4.653 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2132500 HVTWPOXMPIXRHP-UHFFFAOYSA-N 459.395 4.822 0 50 JJAA CC(C)(OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccccc1 2382546 MEAHCBOPNIDLFH-XMMPIXPASA-N 473.525 4.847 0 50 JJAA COCCCNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 2710497 GXTZBLSUMHNPNA-UHFFFAOYSA-N 469.332 4.524 0 50 JJAA O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)C1c3ccccc3C2(C(=O)O)c2ccccc21 9860967 LEPDSAHNOZDVCS-IYZJKTGWSA-N 464.304 4.629 0 50 JJAA CC1(C)C[C@@](CCNC(=O)CC[C@]2(Cc3ccc(F)cc3)CCC(=O)N2)(c2ccccc2)CCO1 12099107 FZFYDGBOFHYIEC-URLMMPGGSA-N 480.624 4.831 0 50 JJAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NC3Cc4ccccc4C3)c21 12219237 GCCALWDBMFYWCV-RUZDIDTESA-N 486.616 4.841 0 50 JJAA COc1ccc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc1OC 12282558 BYONJEQFSUKIKN-HXUWFJFHSA-N 463.505 4.754 0 50 JJAA COc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC 12462141 YONVAMYEXVEOIK-UHFFFAOYSA-N 489.557 4.690 0 50 JJAA biogenic,in-vitro Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(F)c2F)C4)cs1 15068505 BKOOYECFSSWCEX-WFASDCNBSA-N 472.586 4.758 0 50 JJAA COc1ccc([C@@H]2CC(c3ccccc3OC(C)=O)=NN2C(=O)c2ccc(C)cc2)cc1OC 16361165 DEMWINBGWBOFTO-QHCPKHFHSA-N 458.514 4.929 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccc(F)cc2)cc1 16393518 HUCADWKABHFKSO-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA COc1ccc(C(=O)[C@H]2CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)cc1OC 23339045 QFOGUAYGHRRTOM-INIZCTEOSA-N 450.004 4.509 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3c(C)noc3C)c2n1 33269856 TXUQNHHOCOSEIM-SFHVURJKSA-N 467.476 4.925 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccc(Oc5ccccc5)c4)CC3)c2C(=O)N1C[C@H]1CCCO1 64061528 KTJOUGSCCUHNOG-RUZDIDTESA-N 497.595 4.576 0 50 JJAA CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758960 VOWWZEQQZNMHFE-VWLOTQADSA-N 472.589 4.769 0 50 JJAA COc1cccc2cc([C@@H]3CC(c4cccc(F)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 328597425 HAUDDOALNYTLHB-SFHVURJKSA-N 455.873 4.578 0 50 JJAA C[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC(NC(=O)OC(C)(C)C)C1 685943649 HMSZKDOXPVIWEC-WWDZGPRUSA-N 480.561 4.766 0 50 JJAA Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1Cc1nc(-c2ccc(N3CCCCC3)nc2)no1 904427527 RJVAITYABRZZFN-UHFFFAOYSA-N 483.498 4.929 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)cc2)cc1 654514 MZKNHAXOONEFAW-UHFFFAOYSA-N 460.555 4.991 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 658304 YOBFKCJSQRDVAN-UHFFFAOYSA-N 486.977 4.735 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1 1072601 ZJCARNRYORTGOQ-UHFFFAOYSA-N 451.335 4.686 0 50 JJAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1 1080527 XMXYJIZCUMYQPY-CYBMUJFWSA-N 451.474 4.805 0 50 JJAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1 1146836 WAFUUHXBUROVKT-UHFFFAOYSA-N 458.605 4.830 0 50 JJAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(Cl)ccc2Cl)C3=O)c1 1153081 GNQQLFFFDOPXNI-UHFFFAOYSA-N 484.291 4.842 0 50 JJAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2123987 JNXHHELBRABMNP-KRWDZBQOSA-N 485.558 4.717 0 50 JJAA biogenic Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)s2)c1 2836461 UVGRDVADIWHSSI-UHFFFAOYSA-N 452.483 4.848 0 50 JJAA COc1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3Cl)c2NC(=O)c2ccco2)c1 2861798 WAASHZNTKIVIOK-UHFFFAOYSA-N 466.881 4.641 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(Br)cc2)cc1 2987102 KZQBQTIDRCJJJA-UHFFFAOYSA-N 481.456 4.750 0 50 JJAA CN(Cc1cc2ccccc2s1)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 11786595 CTFPECNCGRBIKI-FQEVSTJZSA-N 465.648 4.991 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCC([C@@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c1 12244181 QECRLKMLENWGMC-GDLZYMKVSA-N 471.576 4.834 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 12447606 VQWLKZHLOONNJX-IMRQLAEWSA-N 467.569 4.923 0 50 JJAA COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2N1 12848854 ZOZHAFBCRAEYGH-PZJWPPBQSA-N 456.468 4.751 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@H]([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446407 XENRQNWROSXSPT-SBUREZEXSA-N 480.561 4.625 0 50 JJAA in-vitro COc1ccc(Cc2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C)cc1 20427871 XZAIXMBDFZJXNB-UHFFFAOYSA-N 452.561 4.559 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC(Oc3cccc(CN(C)Cc4cccs4)c3)CC2)cc1 55575562 XRTZHTOWZAFHLH-UHFFFAOYSA-N 486.659 4.621 0 50 JJAA CC1(C)OC(=O)C2(Cc3ccc(Br)cc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)O1 247980773 WUZLBUXHCAUTBY-JXFKEZNVSA-N 470.363 4.580 0 50 JJAA Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cc(-c4ccccc4)no2)C3)s1 299763663 OWMSINHYYGAREG-UHFFFAOYSA-N 472.570 4.543 0 50 JJAA CC(=O)N1C[C@H](C(=O)Nc2cc(-c3cccc(C)c3)nn2-c2ccccc2)Oc2ccccc21 787392451 MIGLLDCJJPUJFR-RUZDIDTESA-N 452.514 4.600 0 50 JJAA COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(-c3ccccc3)[nH]n2)c1 920977547 ZYLMPKSQZRFSCC-UHFFFAOYSA-N 496.976 4.816 0 50 JJAA COc1cc(NC(=O)c2ccco2)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC 1875390352 HARWSJGKAXJYKV-HDOKVFJDSA-N 452.551 4.884 0 50 JJAA O=S(=O)(NCc1cccc(COCc2ccco2)c1)c1cnc(-c2ccc(F)cc2)s1 2325879397 UBBRIHUKWFJMQR-UHFFFAOYSA-N 458.536 4.738 0 50 JJAA CC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 1053884 POZOOGPVCYREON-UHFFFAOYSA-N 450.560 4.725 0 50 JJAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 1150290 AUPHDESWJXHBAT-UHFFFAOYSA-N 499.592 4.694 0 50 JJAA COc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)cc1 1165947 IOVLOVOUHBQDNF-OAHLLOKOSA-N 457.861 4.806 0 50 JJAA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1Cl 2867026 JEYOXFYLQZKACY-UHFFFAOYSA-N 479.993 4.842 0 50 JJAA CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Br)cc1 8984837 YCXNCILLKAKZEM-XBESXDPPSA-N 476.411 4.532 0 50 JJAA CC(=O)Nc1cc(CNCc2ccc(-c3ccccc3)cc2)cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 11870129 OGJNRFCIFDOXJC-OYRHEFFESA-N 471.601 4.851 0 50 JJAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1ccccc1Cl)CC2 12099573 LAQKQPILOTZRJO-HSZRJFAPSA-N 453.026 4.807 0 50 JJAA COCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 14534749 FEDIOANPLMEVBO-PWUYWRBVSA-N 486.656 4.998 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(Cc1cc3c(cc1Cl)OCO3)C2 14975610 HWNVLFULYBAUEH-UHFFFAOYSA-N 496.032 4.982 0 50 JJAA CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccc2ccccc2c1 32529645 RUWBWLULXCELPQ-RPWUZVMVSA-N 455.524 4.727 0 50 JJAA O=C(COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)NC[C@@H]1CCCN2CCCC[C@@H]12 170613445 PWZZUQJEROFAAU-RDPSFJRHSA-N 480.992 4.873 0 50 JJAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247939344 OXPBEFBSORMPCY-CZYKHXBRSA-N 479.319 4.985 0 50 JJAA CCOC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2C[C@@H](O)[C@@]2(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@H]32)C1 253609779 IEGZAMNMNIJBBM-JCVOUYBDSA-N 476.654 4.564 0 50 JJAA COc1cccc(NC(=O)CC[C@H]2CN(CC(C)C)CC[C@H]2N2CCN(c3ccccc3F)CC2)c1 299767292 QNWFABNBLOZBIB-WNCULLNHSA-N 496.671 4.722 0 50 JJAA CN1CCN(Cc2ccc3c(c2)CN(C(=O)CCCc2cccs2)CCO3)[C@@H](c2ccccc2)C1 299799414 RRYWNHAFFMCATK-HHHXNRCGSA-N 489.685 4.981 0 50 JJAA C=CC(=O)N1CCCc2cc(C(=O)Nc3cc(-c4nc5ccccc5[nH]4)ccc3OC)ccc21 1875372090 WGTFOPTYZDQJOK-UHFFFAOYSA-N 452.514 4.956 0 50 JJAA Cn1cc(N(C(=O)c2ccccc2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)c2ccccn2)cn1 2325826893 PKHIFKPPUDVGSX-JOCHJYFZSA-N 479.462 4.861 0 50 JJAA C[C@@H](NC(=O)CNC(=O)CSc1nc2cc(C(F)(F)F)ccc2s1)c1ccc(F)cc1 2325876982 GLDWJZGHVCEMAQ-LLVKDONJSA-N 471.501 4.540 0 50 JJAA COc1ccc(/C=C2\CCCC3=C2NC(=S)N[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 625325 UZMHXICLVJPVLZ-VVGNJXTRSA-N 452.576 4.761 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(Cl)c(Cl)c2)cc1 658412 JWQIVTWTIKWIOB-UHFFFAOYSA-N 469.434 4.895 0 50 JJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 881379 WEHHWHLGMXTAGI-UHFFFAOYSA-N 479.341 4.556 0 50 JJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC)c(OC)c4)c3N2)c1 884236 PUHCMZNOVMUSIP-PXNSSMCTSA-N 476.455 4.822 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@H](C)O)c4)cc3N2)cc1 1213027 KSSIZNGUZFKRCJ-GMVOTWDCSA-N 460.456 4.858 0 50 JJAA Cc1ccccc1OCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 2760011 VWENNSAQYTVNCC-UHFFFAOYSA-N 463.386 4.880 0 50 JJAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2993002 SEOGYIAFHAQLNQ-UHFFFAOYSA-N 474.951 4.813 0 50 JJAA Cc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)c2ccc(-n3cnnn3)cc2)CCCC1 8867202 DJGUEMVDYQMOLS-UHFFFAOYSA-N 494.599 4.873 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(O)c1)Nc1ccc(Br)cc1-2 9601854 PZOUIVHAIOQGSD-KRWDZBQOSA-N 461.341 4.630 0 50 JJAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2ccccc2Cl)C(=O)N1C1CCCC1 11882441 AUSXNZAAXWCZFN-HOFKKMOUSA-N 480.008 4.818 0 50 JJAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc3cc(C)ccc3n(Cc3cccc(F)c3)c2=O)C1 12150329 OPAABTNXXXBJAO-JOCHJYFZSA-N 463.597 4.578 0 50 JJAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1=O 12243385 HIIKMOOFSXCKLX-AREMUKBSSA-N 486.616 4.606 0 50 JJAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 12377171 MEMMJGXLTRSCSG-LAUBAEHRSA-N 484.522 4.935 0 50 JJAA O=C(CSc1nc(O)cc(CSc2ccc(Cl)cc2)n1)N1CCc2ccccc2C1 12436525 RYTXRHHOKVZXEY-UHFFFAOYSA-N 458.008 4.805 0 50 JJAA CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12452522 PFFLWVMJSBCRIP-FRHHVXPKSA-N 452.545 4.696 0 50 JJAA CN(C)c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)c1cncs1 14960120 PRPUKUAAGZMIAG-UHFFFAOYSA-N 480.977 4.982 0 50 JJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCc2cccs2)cc1 16447980 PVNQDJIPXLPADF-QHCPKHFHSA-N 493.585 4.564 0 50 JJAA COc1ccc(CN2CCN(CCOc3ccccc3-c3ccccc3)CC2)c(OC)c1OC 22942859 RIYWGXGJVNASNF-UHFFFAOYSA-N 462.590 4.576 0 50 JJAA C[C@H](c1cccs1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 23374597 LQKHTNMLNAJDGU-HXUWFJFHSA-N 481.637 4.900 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239164871 NBJVWQPJVPYLKG-NQDKFLQJSA-N 454.309 4.770 0 50 JJAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@@H]3CCCC[C@H]3C1=O)C(C)(C)C[C@]2(C)c1ccccc1 239174492 QCZNLDCFSXXLLP-IEOSBIPESA-N 458.602 4.992 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nnc2-c2cccnc2)cc1 239275164 BGJKWUAUWMREJC-JBYIUTFZSA-N 465.623 4.761 0 50 JJAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N1CC[C@H](c2ccccc2F)C1 730665532 JMNIZXJUNUBPDP-SFHVURJKSA-N 452.555 4.807 0 50 JJAA C[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1 1775953575 XFCIALVQYTVFRK-XYWHTSSQSA-N 488.609 4.988 0 50 JJAA Cc1cc(-c2noc([C@@H](C)NC(=O)c3cnn(-c4ncccc4Cl)c3C(F)F)n2)ccc1F 1857530327 ICIVCYHFMGPVMV-LLVKDONJSA-N 476.846 4.847 0 50 JJAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCc4sccc4[C@@H]3c3ccc(Cl)cc3)ccc2N1C 1875334279 IOWZIQRFDAFIHS-PEBXRYMYSA-N 451.979 4.966 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccccc2F)c1C 710643 YWSCAEPHLMXICH-UHFFFAOYSA-N 456.495 4.886 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(OC)ccc4OC)cc3N2)cc1 1070617 FCPCJDBDPGXERL-UZLBHIALSA-N 476.455 4.822 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1 1109198 QOWPGTYLZSETPJ-UHFFFAOYSA-N 469.497 4.740 0 50 JJAA CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1142802 CMWNLJGXQQIRTB-GOSISDBHSA-N 454.548 4.671 0 50 JJAA O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 1154053 XRNXCSRHAMOQQX-UHFFFAOYSA-N 468.296 4.561 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(F)cc1 1166017 WGRRGSKBNCNEFI-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCC2 2092700 UKZRUSWWMLHULV-UHFFFAOYSA-N 490.463 4.987 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)cc1 2185708 PWGVOMCRNOYXSC-PAHSPFOQSA-N 451.522 4.615 0 50 JJAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCC2 2876547 URLYUKNLTDJPHU-RDJZCZTQSA-N 489.523 4.835 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 12037554 CKFKSMFLZFWIHI-QFIPXVFZSA-N 460.647 4.922 0 50 JJAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c(OC)c1 12450527 MNTGFLVLRVZTPE-QHCPKHFHSA-N 482.650 4.707 0 50 JJAA CSCC[C@H](C(=O)Nc1ccc(C)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13400698 CNHAIQUTNXJREZ-YOJFPRAJSA-N 496.632 4.947 0 50 JJAA COc1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)c1 14749319 RHEGRKFWPMBGLK-UHFFFAOYSA-N 483.612 4.737 0 50 JJAA O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1 15218063 YUYSCPKGYYZOFC-UHFFFAOYSA-N 462.593 4.856 0 50 JJAA Cc1nc(CN(C)Cc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccc(Cl)cc3)c(=O)[nH]2)cs1 55053152 AWNQDQBXHNGFCY-DEOSSOPVSA-N 493.032 4.945 0 50 JJAA COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)CC1CCCC1 55227238 QHANNNOACNNSDG-UHFFFAOYSA-N 479.602 4.996 0 50 JJAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1)c1ccccc1 226405816 ZFCSJNQKJMSEKJ-GPUOULLFSA-N 467.521 4.800 0 50 JJAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230202081 JCEUZSXNHHHTGS-YSFYHYPLSA-N 478.426 4.697 0 50 JJAA Cc1ccccc1[C@H](NC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)c1ccncc1 299789367 YIIHLSUBJFXTBL-SXOMAYOGSA-N 461.993 4.921 0 50 JJAA Cc1cnc2c(C(=O)N(Cc3ccccc3)C[C@@H](O)c3cccc(OCc4ccccc4)c3)ncn2c1 1875268391 WVSXMWRGQFVMTB-HHHXNRCGSA-N 492.579 4.993 0 50 JJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCCCC1 674384 VCQOKAQMSQFNLH-ZBFHGGJFSA-N 457.294 4.932 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2cccnc2)cc1 1049841 WPBALNXYCOEIHG-UHFFFAOYSA-N 467.501 4.737 0 50 JJAA COc1ccc(-c2cc(=O)oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc23)cc1 2146074 YJJMOFPYFLEQPT-UHFFFAOYSA-N 462.454 4.714 0 50 JJAA biogenic COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)cc1OC 2874704 AUMIFZFRQNSWGV-UHFFFAOYSA-N 474.966 4.743 0 50 JJAA COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1Br 2989055 PMLQSDZTMLTFGZ-UHFFFAOYSA-N 485.252 4.976 0 50 JJAA COc1cccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 9260648 QUNJECQGEPCUSO-FYJGNVAPSA-N 491.931 4.772 0 50 JJAA O=C(Cn1ccnc1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 11784978 UHNUQKFVTRFFPV-NDEPHWFRSA-N 486.660 4.655 0 50 JJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)CCn3ccc(C)n3)CC2)cc1OC 11910801 ACQTXMFSYYOELJ-UHFFFAOYSA-N 491.567 4.618 0 50 JJAA COc1cc(CN2CCC(n3c(Cc4ccccc4C)nc4cccnc43)CC2)cc(OC)c1O 12150556 WFWAGIVRNURIAT-UHFFFAOYSA-N 472.589 4.890 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 12165396 UKGUGRLTXUWANH-KLJDGLGGSA-N 460.666 4.808 0 50 JJAA CCC(CC)CNc1cc(C(=O)NCc2cccnc2)cc(S(=O)(=O)Nc2ccccc2)c1 14741701 MMAVBMPMQIVPKI-UHFFFAOYSA-N 466.607 4.661 0 50 JJAA c1ccc(CCSc2nnc(C3CCN(Cc4cccnc4)CC3)n2C[C@@H]2CCCO2)cc1 15007440 CCHHRYAGEKEHTF-DEOSSOPVSA-N 463.651 4.567 0 50 JJAA CCOc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 16192570 AWVJRRVFNSDJSD-UHFFFAOYSA-N 450.988 4.701 0 50 JJAA COc1ccc(OC)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 20228992 DIFOROWINVCGIW-UHFFFAOYSA-N 483.615 4.654 0 50 JJAA CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccccc3)CC2)[C@@H]1c1ccccc1 35833173 GPSVMBPHFWOGDS-MHZLTWQESA-N 451.574 4.545 0 50 JJAA COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc(F)cc3)C[C@@H]21 226953208 QACXDMIPLZGVQY-DFBJGRDBSA-N 478.476 4.792 0 50 JJAA O=C(C[C@@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253412916 SLPZAOOLDLYCBX-SFHVURJKSA-N 459.498 4.999 0 50 JJAA biogenic CCS(=O)(=O)c1ccccc1Oc1ccc(NC(=O)c2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cc1 1875360094 YOWJDXMCBQCYJN-RTBURBONSA-N 495.601 4.533 0 50 JJAA CN(C[C@H](O)COc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2cnc3ccccc32)cc1 2325770840 NHXCHLBBVRQJKU-IBGZPJMESA-N 469.463 4.556 0 50 JJAA Cc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 1111668 PJOKNVLXOYEKSA-UHFFFAOYSA-N 465.604 4.865 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1145941 AKZXZZMEUOIGCX-UHFFFAOYSA-N 465.575 4.602 0 50 JJAA COC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 1152895 CUERGYXJOFOOKT-VCHYOVAHSA-N 476.348 4.546 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1I 1185629 QTFHYYDGJCJVRK-UHFFFAOYSA-N 472.282 4.804 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 2858799 LLRLXTNYFLXUFO-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCc6ccccc6C5)C4=O)cc3)sc2c1 8414604 QHWOWPYRSHDNQC-HSZRJFAPSA-N 453.567 4.962 0 50 JJAA O=S(=O)(c1ccccc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 12217540 VUXJBBAKRZXEJW-DEOSSOPVSA-N 469.578 4.817 0 50 JJAA CCOC(=O)N1CCC(N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)CC1 14953061 LPFKPDGFWNMNQD-DEOSSOPVSA-N 483.678 4.764 0 50 JJAA Cc1ccc2c(CC(=O)NCCN3Cc4ccccc4O[C@H](c4ccccc4F)C3)cc(=O)oc2c1 20905464 ZDUZWAPMYHSPAC-MHZLTWQESA-N 486.543 4.535 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 252517684 OOBUXIVCQHBQNR-GSTLAZBSSA-N 466.512 4.778 0 50 JJAA COc1cccc2oc(C(=O)N3CC4(CCCC4)c4cc5c(cc4[C@@H]3C)OCCO5)cc(=O)c12 1875361954 JKIQUVHIUQRWFM-INIZCTEOSA-N 461.514 4.602 0 50 JJAA CCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 654327 ZKWSBVPBZLJUEL-QHCPKHFHSA-N 461.415 4.721 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1 1060327 OKOAPWRNYQEADT-UHFFFAOYSA-N 465.362 4.634 0 50 JJAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(OC)cc2)cc1 1127071 CKFWCRLGKFPCHM-UHFFFAOYSA-N 480.571 4.522 0 50 JJAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1161882 SQENLCCFFABSCZ-UHFFFAOYSA-N 463.445 4.926 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1191980 JNSQAVQPUZAMRK-UHFFFAOYSA-N 495.601 4.611 0 50 JJAA O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cncc(Br)c1 2857729 VXMFUIWLZVCAAQ-UHFFFAOYSA-N 480.343 4.744 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)c(C)c2)cc1 2979384 KIYVTSJZNPSSMH-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA CC[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 8593591 SONDNUOORBQOBT-QHCPKHFHSA-N 488.053 4.779 0 50 JJAA COc1ccc(CN2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 8984744 SMSBRZOLVDSIGI-UHFFFAOYSA-N 483.656 4.841 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(Cl)c2)CC1 12037642 KKOHAORHZZGIBN-RUZDIDTESA-N 451.014 4.669 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 12468856 SCYPWAIDGDEJCR-BEFAXECRSA-N 460.412 4.533 0 50 JJAA O=C(NCc1cccs1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14533127 QSBFRFHSDUTTOF-BJKOFHAPSA-N 473.642 4.630 0 50 JJAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(F)cc4)CC3)C2=O)c1 14535467 JPLWOYALYTXYII-UHFFFAOYSA-N 467.585 4.679 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)c1 16393565 CHTPULOSLKSKBR-IBGZPJMESA-N 482.602 4.799 0 50 JJAA COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 34299760 IJYPHMXWKKKHGT-VAWYXSNFSA-N 453.542 4.856 0 50 JJAA in-vitro COCCCN1C(=S)N[C@H]2c3cc(Cl)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1 245245575 DOKMTTABUJZOTC-DXIQSLLYSA-N 480.417 4.625 0 50 JJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253612418 OMMPWAYKPXWRDV-SXNKGHNASA-N 460.611 4.524 0 50 JJAA Cc1cc(C)n(Cc2cccc(-c3noc([C@H]4CC(=O)N(c5ccc6c(c5)CCC6)C4)n3)c2)n1 904531451 WWXSFIQSCZHHFM-QHCPKHFHSA-N 453.546 4.607 0 50 JJAA COc1ccc2[nH]cc(C3=CCN(C(=O)NCc4ccc(-n5cnc6ccccc65)nc4)CC3)c2c1 1322149422 ZDBSEIGNLSUPKT-UHFFFAOYSA-N 478.556 4.909 0 50 JJAA C[C@H](CCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1)N(C)C(=O)OC(C)(C)C 1875325257 KGHDLUXRZWMZJF-LJQANCHMSA-N 465.598 4.529 0 50 JJAA CCCc1c(-c2nc([C@H](OC)C3CC3)nn2-c2ccn(C)n2)nnn1-c1ccc(C(C)(C)C)cc1 1875348911 HBGXQNKURWZIRU-HSZRJFAPSA-N 474.613 4.596 0 50 JJAA O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875351513 ZATBOMHLWQQKBB-KRWDZBQOSA-N 493.902 4.520 0 50 JJAA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1 1078240 MAHUJHZPLYQCCM-LBPRGKRZSA-N 451.379 4.914 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1 1137589 KIYHLHVNXXTLKP-UHFFFAOYSA-N 457.360 4.595 0 50 JJAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1420964 HTRDBUWGPIPGQM-JWQCQUIFSA-N 495.959 4.717 0 50 JJAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1 2877835 ZEZJCJYLBFZXHZ-UHFFFAOYSA-N 452.561 4.744 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C(=O)c1cccc(C(F)(F)F)c1)C2 11913101 XCONPMJWIGIGSH-UHFFFAOYSA-N 459.493 4.599 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)C1CCCCC1 12037483 ALLXXJQKRGDOLF-DEOSSOPVSA-N 454.636 4.947 0 50 JJAA C[C@H](c1cccs1)N1C(=O)c2cccc(N3CCN(C/C=C/c4ccccc4)CC3)c2C1=O 12152239 OPARBTRSWMWQDC-CLOLKSBNSA-N 457.599 4.941 0 50 JJAA COc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2cccc(F)c2)ccc1O[C@H]1CCOC1 12247874 JATFZLJZPQJXTI-DRBUTMMVSA-N 462.521 4.639 0 50 JJAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCn2cc(Cl)c(C)n2)cc1 13960851 CELOYMZAALPTFQ-UHFFFAOYSA-N 482.009 4.684 0 50 JJAA Cc1csc(CN(C)[C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)n1 15000998 GHJPJWRZVONYTF-SFHVURJKSA-N 468.623 4.594 0 50 JJAA O=C1N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3cccs3)CC2)C(=O)N1C1CCCC1 19219893 GQJOZMRSBHPPFV-RUZDIDTESA-N 455.599 4.575 0 50 JJAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 225500653 KOHXJBOQSRDPIH-DEOSSOPVSA-N 482.411 4.809 0 50 JJAA CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OC 229876990 LHWRCPGBKBLAKW-ZLGUVYLKSA-N 463.711 4.557 0 50 JJAA CCN1CCN(C(=O)c2ccc(N3CCC(N[C@@H](c4ccncc4)c4ccccc4C)CC3)cc2)CC1 299784040 WHTOLAPCADRDIE-PMERELPUSA-N 497.687 4.516 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc(OC)c1OC 409415368 CSVUVJGECLKNPO-QGZVFWFLSA-N 468.889 4.743 0 50 JJAA biogenic Cc1[nH]c2ccccc2c1C1CCN(C(=O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)CC1 490404058 YVHUVJKHDZNNBM-HSZRJFAPSA-N 473.617 4.890 0 50 JJAA C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1108081 ZCYANLZKCUDPMJ-KRWDZBQOSA-N 459.454 4.806 0 50 JJAA biogenic O=C(CCc1cccnc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(-c3ccccc3)cc2)C1 11912829 OZOORSNIJITVHE-SXOMAYOGSA-N 453.586 4.835 0 50 JJAA C[C@H](Oc1cccc(Cl)c1)C(=O)NCC1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 12380649 ZHOGOTUXAGCQTQ-DLBZAZTESA-N 479.404 4.583 0 50 JJAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc3ccccc3c1)CC2 14879532 KFOILDGULDYFMK-QHCPKHFHSA-N 457.578 4.600 0 50 JJAA Cc1cc(C)n(C[C@@H](C)CNC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615949 BNRYPRQJYUURSU-ZDUSSCGKSA-N 461.513 4.985 0 50 JJAA CCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 102029044 NGTDSVJFIOHGJY-FEHORTKBSA-N 471.575 4.984 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)ccc1OCC(=O)O 253413754 VPFLSSVGIWEFJJ-SFHVURJKSA-N 490.439 4.512 0 50 JJAA biogenic COc1ccc([C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccc3cccnc3c2O)cc1 1848443116 VWSMXKVNPDXEBI-UCGXPXSYSA-N 473.617 4.852 0 50 JJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1 1119865 YGPDMWRUOBOFPO-UHFFFAOYSA-N 451.577 4.650 0 50 JJAA aggregator O=c1c2ccccc2nc(SCc2cc3c(cc2F)COCO3)n1C[C@H]1COc2ccccc2O1 1135731 MOCFNNRNZSUEGK-SFHVURJKSA-N 492.528 4.534 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1170216 HQQAXSQHYLCNIL-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2OC(F)F)c(C(=O)OC)c1C 2792675 AFBYYBXCMDBIAT-UHFFFAOYSA-N 492.294 4.636 0 50 JJAA COc1cccc(CN2C(=O)CN(C3CCCCC3)C(=O)[C@H]2c2ccc(OC(C)C)c(OC)c2)c1 8583208 VDIWTLBERSGWDL-HHHXNRCGSA-N 480.605 4.736 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1cccc(-c2ccc(F)cc2)c1 11791161 ZTDUIXFFGOORDW-AREMUKBSSA-N 459.565 4.831 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cccnc3)cnc2n1CC(C)C 14542248 DNAVNKAIKSIASA-UHFFFAOYSA-N 471.561 4.667 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cccc(N(C)C)c4)c(C)o3)cc2)o1 14882726 NTTDSMILZWSVKF-UHFFFAOYSA-N 488.544 4.638 0 50 JJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)c1scc3c1CCCC3)CC2 14983001 DQCUCSQCLOBXEL-JOCHJYFZSA-N 460.603 4.694 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1Cl 16345617 HXYIUTPUKPOAIM-UHFFFAOYSA-N 464.330 4.756 0 50 JJAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)N1CCCCC1 17822035 IEJKRCHERHKONA-QXUAYGSHSA-N 490.603 4.502 0 50 JJAA CCCO[C@@H]1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 19792403 HQGCTEZAKVLLAW-HHHXNRCGSA-N 450.623 4.804 0 50 JJAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1 20469880 VRQPTQSMCMPZOC-HXUWFJFHSA-N 477.992 4.704 0 50 JJAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101074175 RHJSDIDKWOVFIR-CALCHBBNSA-N 475.770 4.835 0 50 JJAA Cn1c(SCC(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21 207001630 YSBGRVXJEMSEQY-XMMPIXPASA-N 470.598 4.962 0 50 JJAA in-vitro CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCCC[C@H]43)C2=O)cc1 250462803 AMIFHIMNIDLZCQ-DHLKQENFSA-N 496.405 4.950 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(C(C)=O)s1)C2 299775243 JCZAXVCHJHECOF-UHFFFAOYSA-N 479.627 4.505 0 50 JJAA CCCn1c(=O)n(CCC(=O)Nc2ccccc2CN2CCc3ccccc32)c2ccccc21 1875346677 LELLOCVGOIUWFV-UHFFFAOYSA-N 454.574 4.805 0 50 JJAA Cn1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c(-c2ccccc2)n1 2325820230 IKHOZQGTDDFFJD-UHFFFAOYSA-N 457.361 4.614 0 50 JJAA O=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1C1CCCCC1 1072039 QYJSEUTURGSXDA-UHFFFAOYSA-N 453.292 4.546 0 50 JJAA Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1Cl 1111410 QLLZYTJPHDORAJ-UHFFFAOYSA-N 455.740 4.768 0 50 JJAA COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1173512 ASXGKLQZHOPXLH-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1173538 PVOWQXCEJAEJRA-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA COc1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)cc1OC 2248734 HYLPXLYQVACAAF-UHFFFAOYSA-N 468.435 4.783 0 50 JJAA Cc1nc2ccccc2c(C(=O)OCC(=O)c2ccccc2)c1C(=O)OCC(=O)c1ccccc1 2775735 VCCZOLCJNLDLIU-UHFFFAOYSA-N 467.477 4.623 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2 2857985 HYQKIFVIESVMFV-UHFFFAOYSA-N 498.626 4.881 0 50 JJAA CC(=O)Nc1nonc1N1C(=N)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 8662690 CXVSXACUFVHYSG-MOTLCBBXSA-N 464.290 4.650 0 50 JJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 12300136 KTGZHRDPAICOAJ-UHFFFAOYSA-N 451.542 4.830 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(F)cc3)cc12 14747577 RIOLLNPIYZBRJK-OXJNMPFZSA-N 482.556 4.738 0 50 JJAA O=C(c1cncs1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 20780146 NCPHDNPUJKQJMG-UHFFFAOYSA-N 459.527 4.688 0 50 JJAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 22358430 IXDMDAUJCSXMHO-NDENLUEZSA-N 457.866 4.591 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2F)C(=O)N1c1ccccc1C(F)(F)F 137947892 TZHBVQBOBJMIHW-PCCBWWKXSA-N 456.395 4.896 0 50 JJAA O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Cl)cc1Cl 239412424 SRIRLWDSWDIKEK-PXQWOVGCSA-N 454.309 4.770 0 50 JJAA C[C@@H](NC(=O)c1ccc(Br)cn1)C(=O)N[C@@H](c1cccc(Cl)c1)c1ccccc1F 2325828597 MAKHKUGHQOCCFV-XCLFUZPHSA-N 490.760 4.661 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1OC 836957 QGRARDGZQVGNAO-MRXNPFEDSA-N 497.231 4.770 0 50 JJAA CCOc1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)ccc1OC(=O)c1ccc(OC)cc1 1070584 RHAMVYOASDSSSX-GOSISDBHSA-N 461.470 4.516 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nnc2-c2cccnc2)cc1 1240879 IFIAPJPBGVBJKZ-UHFFFAOYSA-N 475.574 4.858 0 50 JJAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1420963 HTRDBUWGPIPGQM-DQEYMECFSA-N 495.959 4.717 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2978829 XLPNTLBOCVLGSL-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 2982264 UYGKDIRKSQBSIJ-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)c(OC)c1 4142400 ZHMSDLMUONAZKI-UHFFFAOYSA-N 476.485 4.728 0 50 JJAA aggregator CCOC(=O)c1sc(NC(=O)CSC(=S)N2CCC(Cc3ccccc3)CC2)nc1C 9312042 LKAYVIBIXCGHJR-UHFFFAOYSA-N 477.677 4.540 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 9971410 BJWPSKRYPQIKMQ-QPPBQGQZSA-N 482.627 4.616 0 50 JJAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)/C=C/c2cccc(Cl)c2)O3)cc1 11977699 TURIMNGQXLMBFG-HLTWJZBHSA-N 467.974 4.544 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)o1 12039589 TZMJRXYFZNDVQP-QFIPXVFZSA-N 475.633 4.855 0 50 JJAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1nc(-c3ccccc3)cs1)C2 14537726 JZRUELMOSPIEGS-OAQYLSRUSA-N 477.678 4.732 0 50 JJAA COC(=O)c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)o1 19851335 IXAHJHDNGJWSMK-UHFFFAOYSA-N 496.614 4.627 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239331235 KIQJYNNGSDXKOC-MGEKTERKSA-N 477.516 4.819 0 50 JJAA CC(=O)NC[C@H](C)CCc1nnc2c(c1C)[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C2 248187821 INSJZTZMBXGLBZ-VXEYESJOSA-N 465.682 4.827 0 50 JJAA C[C@H](NCCCCCCCCN[C@H](C)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 248245763 JLFQNJBJUIANQS-JGZRHYTASA-N 468.638 4.963 0 50 JJAA NC(=O)C1CCN(c2ccc(NC(=O)c3csc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 725715019 OJBKMMNQRRFZAV-UHFFFAOYSA-N 474.508 4.783 0 50 JJAA Cc1coc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@H]4CCCN5CCCC[C@H]45)c(C)c3cc12 888088247 YQPOGECOHAIZMA-AUSIDOKSSA-N 450.579 4.730 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)o2)cc1 1111386 GRLQNYMLCVQUQA-UHFFFAOYSA-N 462.369 4.779 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3n2)cc1OC 1212371 MVVYZGNJKNTNBH-UHFFFAOYSA-N 482.890 4.958 0 50 JJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCCn1cc(Br)cn1 2856943 KSUFYMNBPDSXCH-UHFFFAOYSA-N 493.452 4.928 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1F 2873792 KQURQECYAYTEIZ-UHFFFAOYSA-N 481.318 4.561 0 50 JJAA CC(C)C(NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)C(C)C 2982905 MXTWXMRWWFKDDP-UHFFFAOYSA-N 457.423 4.986 0 50 JJAA O=C(c1[nH]nc2c1CCCC2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12242458 UHMMGISUZTYQNS-QFIPXVFZSA-N 465.619 4.793 0 50 JJAA CN(C)S(=O)(=O)c1cc(C(=O)NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(Cl)cc1Cl 12402583 YMFSFUYVKBYMTQ-SWOGZVPRSA-N 459.439 4.723 0 50 JJAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccc(C)s1)C2 12450314 STINJTMIKKWGIN-OAQYLSRUSA-N 475.035 4.935 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1Cc1ccco1 14542245 YPTXANFCJXVVDX-KRWDZBQOSA-N 490.560 4.678 0 50 JJAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 15070221 IBNNTCFOTWCGDR-UHFFFAOYSA-N 477.511 4.520 0 50 JJAA CSc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cccc(Cl)c3)C2)cc1 32558391 OJZQNVWSVLOFGK-ZCYQVOJMSA-N 481.065 4.506 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1)c1ccccc1 226453673 FXKHDDKVSPYVSB-CAOCKLPOSA-N 467.521 4.800 0 50 JJAA CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 248089663 UQMQKJXKAQJDND-VANUSSGQSA-N 478.470 4.844 0 50 JJAA CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2[nH]1 334162400 SQTVCXVLMZQIKW-FCHUYYIVSA-N 450.608 4.544 0 50 JJAA C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@]24C[C@@]25CCC(=O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 1772820250 JFTOWADKDXNJHZ-DHMGXPAPSA-N 486.693 4.866 0 50 JJAA O=C(N[C@@H]1CC[C@H]2CN(c3nc(Cl)ncc3C3CC3)C[C@H]2C1)C1C2CC3CC(C2)CC1C3 1875337826 GXIYOHJGQYPAOD-QIEWOPBASA-N 455.046 4.801 0 50 JJAA Cc1cc(-c2cc(C(=O)N3CC4(CCOCC4)[C@H]3c3cnn(C)c3)c3cnn(C(C)C)c3n2)c(C)o1 2325756188 CTICOVQNYNVFRW-XMMPIXPASA-N 488.592 4.616 0 50 JJAA Cc1c(C(=O)Nc2cccc(C[S@@](=O)Cc3ccccc3)c2)nnn1-c1cccc2cnccc12 2325770867 WBVRVOCLKORCDL-DHUJRADRSA-N 481.581 4.825 0 50 JJAA Cc1cncc(CC(=O)N2CC[C@H]([C@@H]3CCCN(C(=O)c4ccc5cc(C)ccc5c4)C3)C2)c1 2325817904 CMWAVICEZWBAMV-SXOMAYOGSA-N 455.602 4.795 0 50 JJAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 642285 XPRZVSTVPGQBCK-ZDUSSCGKSA-N 478.405 4.652 0 50 JJAA COC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(C(=O)OC)c1C 670792 KFZGHQRHCGHVEJ-UHFFFAOYSA-N 464.499 4.999 0 50 JJAA CCc1cccc(CC)c1NC(=O)CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 1052444 WKBFWMSJGKXOGT-GOSISDBHSA-N 475.408 4.578 0 50 JJAA CC(C)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2888589 ZHCSPUGGCSKRCG-UHFFFAOYSA-N 452.576 4.794 0 50 JJAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N[C@H]4CCCN(Cc5ccccc5)C4)c3C3CC3)n2)o1 11976891 QVJADQQYDOUJKH-QFIPXVFZSA-N 482.588 4.503 0 50 JJAA COc1ccccc1-n1cc(CN2C(=O)CC[C@H]2CCNCc2cccc(C(F)(F)F)c2)cn1 14987953 WBHWJVNKVJQJIY-NRFANRHFSA-N 472.511 4.571 0 50 JJAA O=C(c1ccco1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 14995367 LQRPNZBCGZCCSF-HSZRJFAPSA-N 477.580 4.672 0 50 JJAA CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F 44607934 RZHGONNSASQOAY-UHFFFAOYSA-N 456.635 4.892 0 50 JJAA in-vitro COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4C)O[C@H]3C2=O)sc(C)c1C 229969162 QKMPHTDEXTYPHQ-BHDDXSALSA-N 476.554 4.511 0 50 JJAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 245256342 PHLVDRCAIMVQQZ-NEWJYFPISA-N 477.992 4.663 0 50 JJAA O=C(N[C@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1 2325861472 RESQCBHEFARZLX-AREMUKBSSA-N 483.959 4.658 0 50 JJAA CC(C)Oc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 643290 IEEONDXYVTVEHI-UHFFFAOYSA-N 459.571 4.963 0 50 JJAA COC(=O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)ccc1Cl 653795 GGLPCIOFOGIGOZ-UYTMDOHCSA-N 471.940 4.871 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 665788 UDZZVTRETIQSRH-UHFFFAOYSA-N 487.386 4.604 0 50 JJAA O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCC(Cc2ccccc2)CC1 1130869 GOYJMMWEDZAGRP-UHFFFAOYSA-N 495.472 4.875 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1 1146114 HLGKDCHUQDDMCU-QGZVFWFLSA-N 451.596 4.643 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)cc1 2858754 FBIFKIJUJQGZHS-UHFFFAOYSA-N 454.548 4.637 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cccc(Cl)c1 9822850 XPHSEUNZSHHCQS-UHFFFAOYSA-N 498.777 4.954 0 50 JJAA COC(=O)[C@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1 12417396 XDYPTGKKWDNXSS-RUZDIDTESA-N 469.566 4.933 0 50 JJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1 20295108 FGKOMOPGTBBFRQ-UHFFFAOYSA-N 461.516 4.600 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@H](CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)[C@H](O)C1 498051038 DNXLRHFJZXIHDW-DENIHFKCSA-N 491.592 4.548 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](C)c2c(Cl)ccc(F)c2Cl)s1 1875354717 MUVPXBLOUQQJRY-RISCZKNCSA-N 465.399 4.533 0 50 JJAA O=C(COCC(=O)N[C@H](c1cccnc1)C1CCCCC1)N[C@H](c1cccnc1)C1CCCCC1 2325712829 YHXWDMONTVSKLC-NSOVKSMOSA-N 478.637 4.669 0 50 JJAA O=c1c2cc(Br)cc(Br)c2ncn1Cc1ccc(Br)cc1 637472 KDNVRKDCVHYWKL-UHFFFAOYSA-N 472.962 4.732 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1I 1073281 VRQYYASCHCQBRW-UHFFFAOYSA-N 481.311 4.893 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)cc1 2837304 PGDWTBAUVXJTBT-QNGOZBTKSA-N 498.320 4.709 0 50 JJAA CCc1cc(C(=O)OC)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 2853436 MAJSBSGDDPAOCX-UHFFFAOYSA-N 457.543 4.635 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 9601855 MTEHHLWDNBSDMW-INIZCTEOSA-N 459.325 4.614 0 50 JJAA COc1c(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc2ccccc2c1Br 12379424 DMNQAUYTNYSETI-UHFFFAOYSA-N 482.378 4.532 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccc3c(c1)CCO3)CC2 12450416 UWKQWXCGAZMDMH-FTJBHMTQSA-N 474.626 4.717 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(-c3ccco3)cc1)CC2 14533910 BJBIYAODKITHCQ-UHFFFAOYSA-N 473.573 4.774 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccc(C)cc1)CC2 14537871 WPJWIQLDAPIWNM-UHFFFAOYSA-N 485.628 4.984 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccccc3)cc12 14749975 YPVSKKQVKDTSED-PXNSSMCTSA-N 464.566 4.599 0 50 JJAA CN(Cc1cccc(OC2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)Cc1ccon1 14960822 JOCXSRJBXPWAHP-UHFFFAOYSA-N 487.522 4.938 0 50 JJAA O=C(c1ccc(N2CCC(N[C@@H](c3ccncc3)c3ccc(Cl)cc3)CC2)cc1)N1CCOCC1 14990261 SWJVRRWKYSZCNA-HHHXNRCGSA-N 491.035 4.555 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OC2CCCC2)c(OC)c1 16362110 LDPAJZULBZXLMP-QHCPKHFHSA-N 452.576 4.510 0 50 JJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 19894479 HWTUCRVSRLRMOS-UNMCSNQZSA-N 469.511 4.501 0 50 JJAA COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c(-c4ccccc4OC)cnn23)CC1 54219940 ZNQUGRYIVNZJKF-UHFFFAOYSA-N 477.996 4.698 0 50 JJAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(SC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 101190014 NCVJUURNGMHNGL-RBZQAINGSA-N 460.555 4.858 0 50 JJAA Cn1c([C@@H]2CCCCN2C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)nc2ccccc21 115757518 QSHAGGZGZVBJJO-QHCPKHFHSA-N 499.596 4.502 0 50 JJAA Cc1[nH]c2ccccc2c1[C@@H]1CCN(C(=O)C(=O)N2CC[C@H](c3c(C)[nH]c4ccccc34)C2)C1 2325817142 SZSXGLXKPNCSKW-BGYRXZFFSA-N 454.574 4.598 0 50 JJAA Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)Cc2cccc(Cl)c2)c1 2325849716 YOIPSYHHEVBAEI-DEOSSOPVSA-N 483.033 4.731 0 50 JJAA O=C(N=c1[nH]nc(Cc2ccc(C(F)(F)F)cc2)s1)NCc1ncc(-c2ccccc2)o1 2325853572 VCKNNJHHFSPYIC-UHFFFAOYSA-N 459.453 4.546 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 936878 APSNJOHIHBUHCD-DEOSSOPVSA-N 477.565 4.648 0 50 JJAA COc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1 1068482 CFMNEJRKNNRMCS-QHCPKHFHSA-N 465.525 4.891 0 50 JJAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1 1150836 OSFCHHCKVNAZDI-UHFFFAOYSA-N 456.589 4.844 0 50 JJAA Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(I)cc3)cc2)c1 1153659 DPTUSABUPUIEOT-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA CCOc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1158365 PHKMLRCXGPBJPI-UHFFFAOYSA-N 472.994 4.877 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc(C(N)=O)c1C 2745482 YXBVDKQKAMEUCI-UHFFFAOYSA-N 465.556 4.861 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2 2915864 DQHIMURXEAHQOP-OAQYLSRUSA-N 454.552 4.960 0 50 JJAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@H](c3cccs3)C2)c1 9673791 BTZLYRRQBOQTCV-IBGZPJMESA-N 459.980 4.765 0 50 JJAA Cc1ccccc1CSc1nnc(CCNS(=O)(=O)c2ccccc2)n1-c1ccc(F)cc1 11912656 SPDKHUNOEYHSIB-UHFFFAOYSA-N 482.606 4.528 0 50 JJAA C[C@H](CN1CCC(O)(c2ccc3oc(C(=O)N4CCSCC4)cc3c2)CC1)c1ccccc1 12213629 GMNDBCLNHDSZNI-HXUWFJFHSA-N 464.631 4.709 0 50 JJAA O=C(COc1ccccc1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 15001349 DRXFPTDLUVGCPC-UHFFFAOYSA-N 473.504 4.814 0 50 JJAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1 16393814 KHHOSWKLFGYGII-UHFFFAOYSA-N 493.629 4.531 0 50 JJAA COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)CCn2ccc(C)n2)cc1 19228937 QWDJQYJQRPLTPI-UHFFFAOYSA-N 475.568 4.573 0 50 JJAA COc1ccc(CC[C@@H](C)N2CCOc3ccc(CN(C)CCc4ccccn4)cc3C2)cc1 20167356 AYIRUVKMTLGEGT-HSZRJFAPSA-N 459.634 4.980 0 50 JJAA Oc1c([C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851792 WQVTVDBCJBDWAU-OAQYLSRUSA-N 457.559 4.668 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)c2n1-c1ccccc1S[C@H](c1cccs1)C2 55575449 HBSJOJCVMRKCHH-DEOSSOPVSA-N 479.671 4.763 0 50 JJAA CCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1OCC 169754708 PYOCNISYIYQFLW-UHFFFAOYSA-N 453.514 4.768 0 50 JJAA Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229673817 UAPFPYPCMWJRTG-KVDHOEOVSA-N 455.634 4.853 0 50 JJAA CCOc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1Br 231423503 UTXBUCVCIKJMJA-UHFFFAOYSA-N 494.238 4.666 0 50 JJAA Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc4c(c3)CCCC(=O)N4)nc(O)c2c1C 483886580 NPZQGSOOERERHX-CYBMUJFWSA-N 456.593 4.549 0 50 JJAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491726 AQOASHLQGOCDTP-FLNQSLQPSA-N 490.637 4.641 0 50 JJAA Cn1c(-c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)[nH]n3)cc2)nc2ccccc21 1875335710 DDPVZVRJPRYGLL-UHFFFAOYSA-N 451.486 4.654 0 50 JJAA Cc1ccc(-c2nnc([C@H](C)OC(=O)[C@@H](C)SCC(=O)Nc3ccc(F)cc3)o2)cc1C 1875351931 NSVZFMBTDBJGLU-JKSUJKDBSA-N 457.527 4.857 0 50 JJAA Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)o2)cc1C 1875352034 QWUDEKIFTDUSQC-QGZVFWFLSA-N 482.496 4.676 0 50 JJAA Cc1c(C(=O)Nc2cccc(C[S@](=O)Cc3ccccc3)c2)nnn1-c1cccc2cnccc12 2325770868 WBVRVOCLKORCDL-PGUFJCEWSA-N 481.581 4.825 0 50 JJAA COc1ccc(C(=O)CSc2nc3c(n2C(=O)c2ccc(Cl)cn2)CCCC3)c(F)c1 623422 MEVVOCMNVQDTGS-UHFFFAOYSA-N 459.930 4.622 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1Br 674586 RWFHHPFHRQGFPA-UHFFFAOYSA-N 493.354 4.715 0 50 JJAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3c(F)cccc3Cl)C2)cc1 1077225 WBBOMOBNBWNPSB-GOSISDBHSA-N 477.970 4.904 0 50 JJAA C[C@@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCC(N)=O)n(Cc3ccccc3)c(=O)c21 1186569 LIPIHQOHTQYYJN-NDEPHWFRSA-N 473.642 4.930 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@H](c4ccccc4)C[C@@H]5C(F)F)nc3c2c1C 2799413 OQNHYCHGZNNLPW-LSDHHAIUSA-N 495.515 4.661 0 50 JJAA CCOc1c(Cl)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC 2850080 SKXFANIZPJYBQT-DHDCSXOGSA-N 483.689 4.696 0 50 JJAA CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 2880027 OESBEUCBBDJBNJ-UHFFFAOYSA-N 457.939 4.660 0 50 JJAA Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 11786610 PWLIWYBIUAJLRL-HSZRJFAPSA-N 494.643 4.904 0 50 JJAA Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)sc2ncnc(NCCCN3CCCC3=O)c12 12149845 MBQIGHVYEAUPTI-OAQYLSRUSA-N 491.661 4.834 0 50 JJAA COc1cc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc(OC)c1OC 12191113 FVYNPLFVAXADEC-HXUWFJFHSA-N 493.531 4.763 0 50 JJAA C[C@@H](CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1)c1ccccc1 12217597 PJXXROGNKODJOL-FQEVSTJZSA-N 457.549 4.548 0 50 JJAA CC(C)c1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 12218745 ISYZDPJTCIGUMB-OAQYLSRUSA-N 484.579 4.596 0 50 JJAA CS(=O)(=O)Nc1cc(CNCc2cccc(C(F)(F)F)c2)cc(C(=O)Nc2ccccc2)c1 12246663 KCDIAVAZAFIKGO-UHFFFAOYSA-N 477.508 4.619 0 50 JJAA O=C1CS[C@]2(C(=O)N(CN3CC[C@@H](c4ccccc4)C3)c3ccccc32)N1c1ccc(F)cc1 12376171 VCOSMFDYDVSERY-NFQMXDRXSA-N 473.573 4.552 0 50 JJAA O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14975566 RDKZPVJZXKRQRN-QHCPKHFHSA-N 465.571 4.920 0 50 JJAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@@H](C)Cc3cccs3)c21 20208240 FHTIHFWTYHMVCA-INIZCTEOSA-N 482.631 4.588 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1Cc1ccccc1 230046035 IQBCKQICGVMOMB-BHIFYINESA-N 452.432 4.752 0 50 JJAA CCOc1cc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(C)cc2)ccc1OC 245238377 MKVCNJITJRDTOE-SHQCIBLASA-N 478.614 4.705 0 50 JJAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3C)CC2=O)cc1 334161588 COAYLRIIHFJOPU-GMAHTHKFSA-N 485.584 4.704 0 50 JJAA O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 485677592 LVJZGDHNMWHDTP-LJQANCHMSA-N 475.504 4.632 0 50 JJAA C[C@H]1C[C@H](c2ccc(Br)cc2)CN1Cc1nnc(C(=O)Nc2ccccc2)s1 1460612529 VTCNGHSECCILIU-HOCLYGCPSA-N 457.397 4.931 0 50 JJAA CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)NC1c2ccccc2-c2ccccc21 2325722649 KSOBJVGDURKCEG-UHFFFAOYSA-N 454.357 4.750 0 50 JJAA O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1ccccc1Br 1017583 CCHAGWIDCADGOV-CYBMUJFWSA-N 463.397 4.551 0 50 JJAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 1167076 WWWPOTQZSZQTOX-UHFFFAOYSA-N 493.810 4.932 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 1173131 CRKTVUREKJBXEP-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1193900 MYBDCXOSPKRVTN-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(COc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3c(F)cccc3Cl)CC2)[C@H]1O 12005192 MWDAKODDJMHLQS-SXOMAYOGSA-N 494.994 4.624 0 50 JJAA COc1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)cc1NC(C)=O 12379566 NCELXSIVGFXZRC-UHFFFAOYSA-N 450.335 4.952 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC[C@H]3CC=CCC3)cnc21 14532779 CQFNFFONVLKDAN-NRFANRHFSA-N 490.604 4.809 0 50 JJAA CC[C@H](C)CNc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14535066 WMLNCMOFNLJQKE-INIZCTEOSA-N 461.566 4.963 0 50 JJAA CC(=O)Nc1ccc(CN2CCc3c(cc(-c4ccccc4F)c(=O)n3Cc3ccncc3)C2)s1 14755387 BMJXMQGQZBPROR-UHFFFAOYSA-N 488.588 4.676 0 50 JJAA COc1cc(CN(Cc2ccccn2)C(=O)CCn2ccc(C)n2)ccc1OCCc1cccs1 14888943 OVXXHDSUPADPIB-UHFFFAOYSA-N 490.629 4.897 0 50 JJAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N2CC=C(c3ccccc3)CC2)CC1 23360369 NQPPGZPCKVSMEB-UHFFFAOYSA-N 499.630 4.935 0 50 JJAA CCCN(CCC)C(=O)[C@@H](CC)n1nc(Br)c(Br)c1Br 59949700 MPSNEJONJOZTHS-SECBINFHSA-N 474.035 4.770 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 245329252 YSXACCSHMVKKEG-MGEKTERKSA-N 477.516 4.819 0 50 JJAA COCCNC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(Br)cc1OC 390834924 SDFDHELTJVLXSI-UHFFFAOYSA-N 483.362 4.753 0 50 JJAA Cc1ccc(N2CCN(CC(=O)N(C)[C@@]3(c4ccccc4Cl)CCCCC3=O)CC2)c(C)c1 1875342352 MUYXYVWGLOVJJE-HHHXNRCGSA-N 468.041 4.576 0 50 JJAA CCCn1cc(-c2nc(-c3cccc(N4CCCC4)n3)nn2C[C@H]2CCCC2(F)F)c(C)n1 1875349377 VFGSLOJPSLZFCW-GOSISDBHSA-N 455.557 4.958 0 50 JJAA COC(=O)[C@@H]1c2ccccc2C[C@H]1NC(=O)[C@@H](Oc1ccc(Br)cc1)c1ccccc1 2325861881 BEYJCZYFZWGXOB-ZLNRFVROSA-N 480.358 4.567 0 50 JJAA O[C@H](COCc1ccco1)COc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1 2325878190 HMEZCGBZFHZYDE-GOSISDBHSA-N 471.307 4.716 0 50 JJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865753 ASFOZSPBCHEYHB-PSASIEDQSA-N 451.312 4.896 0 50 JJAA CC[C@@H](Sc1nnc(-c2ccc(NC(C)=O)cc2)n1C)C(=O)Nc1ccc(Br)cc1 1136939 MAMSXPKVHVZLBH-GOSISDBHSA-N 488.411 4.712 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 1171361 JWEJKCDFQVGWQN-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)Nc1ccc(F)cc1 1474849 DMAQRKAGOFAXPE-UHFFFAOYSA-N 484.354 4.962 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 2849480 QQGXJPHNVLKQRO-HXUWFJFHSA-N 490.004 4.948 0 50 JJAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 2993149 XXRJGNUIUADWAL-UHFFFAOYSA-N 486.977 4.654 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccccc3OC)CC2)c1 12454149 OVLFPKAPDPIXGA-DEOSSOPVSA-N 494.661 4.935 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1 13959900 BGKDWYCTGYIGDK-UHFFFAOYSA-N 479.462 4.878 0 50 JJAA O=C(C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)N1CCN(Cc2ccccc2)CC1 15856079 XHZFXENDNYKYAC-UHFFFAOYSA-N 483.656 4.822 0 50 JJAA CC(=O)Nc1ccc(C(=O)OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)cc1 253392315 UVHPYOQNPIJIHO-XOOPPZDBSA-N 487.512 4.811 0 50 JJAA COc1ccc(N=c2nc(-c3ccc(OC)cc3)n(CS(=O)(=O)c3ccc(C)cc3)s2)cc1 334156964 QRRFAICQCONDPW-UHFFFAOYSA-N 481.599 4.601 0 50 JJAA O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)OCC(=O)N1c2ccccc2CCc2ccccc21 1875257494 KXACOZUCDDFIDZ-UHFFFAOYSA-N 483.351 4.730 0 50 JJAA CC1CCC(c2nc(CCc3nc(-c4ccco4)no3)n(-c3ccnc4cccnc34)n2)CC1 1875349407 WAWJHVSBPURWHA-UHFFFAOYSA-N 455.522 4.932 0 50 JJAA O=C(Cc1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 1875350777 ADLDQFYKYCDVKY-XMMPIXPASA-N 478.976 4.697 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1Cl)N(C(C)=O)c1ccccc1-2 1120174 WDMKGPKVXREXQT-OAQYLSRUSA-N 472.954 4.765 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 1184109 NGNUUSIWYKTETL-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1185993 TYDPSEUAECKEGF-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA COc1ccc(CCN2C(=O)[C@H](Oc3ccc(Cl)cc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 1420877 VHIGELFBCXXPIW-BJKOFHAPSA-N 451.906 4.651 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)o2)cc1 2849411 PMQJASLDGVOIID-UHFFFAOYSA-N 456.268 4.517 0 50 JJAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1 9892554 VJHBSRCBMSYSQN-UHFFFAOYSA-N 466.603 4.552 0 50 JJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21 11880904 KDPZBNZCHZBLFS-OPYAIIAOSA-N 461.027 4.559 0 50 JJAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(Cc1ccc(O)c(Cl)c1)CC2 12454758 CTIKTVNABLSNLJ-GOSISDBHSA-N 452.904 4.983 0 50 JJAA COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Cl)c1OC 13894619 FIZWQZYMKDXXEB-VCHYOVAHSA-N 460.939 4.649 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OC2CCCC2)c(OC)c1 16362108 LDPAJZULBZXLMP-HSZRJFAPSA-N 452.576 4.510 0 50 JJAA COc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1 216255461 HEDKTUDCXUIOAP-MAUFJKMRSA-N 493.985 4.796 0 50 JJAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(SC)cc3)[C@H]2C1=O 245311080 MCDHGROHRRBXPD-TZRRMPRUSA-N 460.555 4.858 0 50 JJAA C[C@H](CCC(=O)NC[C@@H]1CCCO1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162669 WPOPXDVTRVDMCA-RTWWZAKPSA-N 475.714 4.689 0 50 JJAA C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 685943651 HVUDLOOIAZHQMR-ZWKOTPCHSA-N 480.561 4.720 0 50 JJAA O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H](Nc2ccnc3cc(Cl)ccc23)C1 2325862332 QKVFFZBHIMKZJE-MRXNPFEDSA-N 480.815 4.916 0 50 JJAA CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1OC 684489 WWIZPFROIOIERE-QFIPXVFZSA-N 452.536 4.502 0 50 JJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 1082700 BQBVCLQAMRDHHV-UHFFFAOYSA-N 482.558 4.684 0 50 JJAA COc1ccc(-c2c3c(nc4sc(C(=O)NC[C@H]5CCCO5)c(N)c24)CC(C)(C)CC3=O)cc1 1098231 CYWNRQJZXDDGCB-MRXNPFEDSA-N 479.602 4.618 0 50 JJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCSCc2ccco2)cc1 2989317 RYOXXQWFVFPAAY-UHFFFAOYSA-N 479.023 4.562 0 50 JJAA O=S(=O)(c1cccs1)N1CCC(c2ncncc2-c2cccc(C(F)(F)F)c2)CC1 11965871 CJJUEFMJSRZKGW-UHFFFAOYSA-N 453.511 4.792 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC/C=C/c3ccc(OC)cc3)cc12 14538934 VGYAWJMTHOMCKX-VOTSOKGWSA-N 494.592 4.588 0 50 JJAA O=C(CSc1ccccn1)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 14979851 QZRBHZIEXCLASR-UHFFFAOYSA-N 471.627 4.882 0 50 JJAA COC(=O)c1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(NC(=O)Cc2ccsc2)c1 14983481 VGEPSPVLNCUURI-UHFFFAOYSA-N 466.603 4.549 0 50 JJAA CSc1ccc(NC(=O)COc2ccc(-c3ccc(F)cc3)cc2CN2CCN(C)CC2)cc1 20236031 KEWRGQDCJPJRGX-UHFFFAOYSA-N 479.621 4.980 0 50 JJAA CCC[C@@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CCc2ccccn2)C1=O 55226303 GWFUEEKSDOGJGK-DPHWBULTSA-N 481.040 4.707 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)c1C 239347090 MCBVFJMJMFXKJF-CXWWUJLYSA-N 491.385 4.876 0 50 JJAA COc1ccc(-c2csc(C3=C(O)CN(c4cccc(N5CCCCS5(=O)=O)c4)C3=N)n2)cc1 252572565 ZKEAFHOLMBVIBT-UHFFFAOYSA-N 496.614 4.515 0 50 JJAA C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 253665472 OJCKRNPLOZHAOU-HBJZAWFCSA-N 489.653 4.636 0 50 JJAA biogenic,in-vitro COc1ccc([C@H](CC(=O)NCCCn2ccc3ccccc32)c2cc3c(cc2O)OCO3)cc1 824654598 NKMOUVBHWVEFJO-QFIPXVFZSA-N 472.541 4.813 0 50 JJAA biogenic O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N(Cc1cccnc1)C[C@H]1CCCO1 1875253729 SEMGLMNRCKAFMF-JOCHJYFZSA-N 481.552 4.889 0 50 JJAA CN(Cc1cccnc1)C[C@H]1CCCN(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)C1 1875255937 IQFZNDKTPFBYFK-HHHXNRCGSA-N 483.660 4.698 0 50 JJAA CC(=O)OCc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cc1 1875306758 OLHLQDBUXIIJDQ-QHCPKHFHSA-N 488.403 4.922 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@H]3CCC[C@H]3c3ccccc3)cc2C1 1875322128 JCTIOUUKKHZATH-NWSQWKLXSA-N 450.583 4.921 0 50 JJAA O=C(O)[C@H](CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl)C1CCCCC1 2325851943 NPYKOOZKTILQGU-VQIMIIECSA-N 455.382 4.984 0 50 JJAA O=C(N[C@H](c1ccc(OCc2ccccc2)cc1)c1nn[nH]n1)c1ncoc1-c1ccccc1Cl 2325852577 LIYFLCGHAMRDLW-OAQYLSRUSA-N 486.919 4.607 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 1137482 CHKZKZVZLKHTKY-UHFFFAOYSA-N 476.476 4.742 0 50 JJAA COc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1 2996849 BPFVOJUDAADNKL-UHFFFAOYSA-N 477.332 4.582 0 50 JJAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@@H](C)CNC(=O)C3CCCCC3)c1)CC2 12133590 QFVWMJVMBSWVGR-FQEVSTJZSA-N 466.622 4.726 0 50 JJAA CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NC1CCCCC1 12558558 MHQPJUOYKDQVGI-HOYKHHGWSA-N 465.594 4.541 0 50 JJAA Cc1cc(-c2cc3c(n(Cc4cccnc4)c2=O)CCN(C(=O)CCc2ccccc2)C3)ccc1F 14533578 KVRSMNCDBRYAFW-UHFFFAOYSA-N 481.571 4.924 0 50 JJAA COc1ccccc1/C=C/CN1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 14879091 XGOAGTMEOSHUEH-GUJBEJLQSA-N 472.633 4.537 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(Cc2cn(C)nc2C)C3)s1 14994222 CMBILEFVNDMYDC-NRFANRHFSA-N 480.678 4.881 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15008747 MEFUWONSRBQPQV-OAQYLSRUSA-N 473.019 4.723 0 50 JJAA COc1cccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1OCc1cccc(C(=O)O)c1 15013535 KBZIZRLLWGMHSX-UDWIEESQSA-N 478.888 4.723 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 15769435 OAUDGYUQOJEBMI-UHFFFAOYSA-N 452.576 4.790 0 50 JJAA O=C1[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229890377 HTJTWHGBPTWKES-PWRODBHTSA-N 456.395 4.896 0 50 JJAA Cc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(-n5cnc6ccccc65)nc4)no3)C2)cc1 904488935 WIOXGCIRLZIHNK-OAQYLSRUSA-N 464.529 4.799 0 50 JJAA CSCc1nc(-c2ncnc3c2ccn3C2CC2)n(Cc2ccc(Br)cc2)n1 1875348693 ZIEPNDQYKFMPPM-UHFFFAOYSA-N 455.385 4.699 0 50 JJAA O=C(Nc1cnc2ccccc2c1)NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1 1875353262 NRFVNKUZCZNHBX-UHFFFAOYSA-N 468.355 4.815 0 50 JJAA CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2084292144 FSDYSWOQSSJSKC-SSZWEXTGSA-N 487.450 4.945 0 50 JJAA CC(C)Cn1c(-c2ccc(CN(C)C)cc2)nnc1N1CCO[C@H](c2ccc(OC(F)F)cc2)C1 2325839923 JOSQTPWVIVCWQZ-QHCPKHFHSA-N 485.579 4.842 0 50 JJAA CCc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 920561 JDOBRDAFYUBJGY-UHFFFAOYSA-N 493.507 4.536 0 50 JJAA CCc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1149542 UXBMESPDFCWZHL-UHFFFAOYSA-N 458.967 4.745 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)cc1 1153893 YOLRGAGCODOJIO-UHFFFAOYSA-N 474.966 4.865 0 50 JJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCSCc1cccc(Cl)c1 2170363 GOXDYTXLJNKQJJ-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA COc1cccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 2176133 WBGWCKYLUJCSMP-UHFFFAOYSA-N 498.670 4.557 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 2464049 GRSZXCNOTUNBTO-MRXNPFEDSA-N 481.213 4.643 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2C)cc1 2877063 PPWQHOJMLCDFBL-UHFFFAOYSA-N 477.586 4.593 0 50 JJAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 4058220 UWIDUEGOKCNMDL-UHFFFAOYSA-N 458.345 4.730 0 50 JJAA aggregator COCC(=O)Nc1cc(C(=O)N2CCC(c3ccccc3)CC2)cc2nc(-c3ccccc3)n(C)c12 12079891 ZLCZEHXAPWYVQP-UHFFFAOYSA-N 482.584 4.845 0 50 JJAA COc1ccc(-c2ccc(C(=O)NC[C@H]3Cc4cc(-c5cncnc5)cc(Cl)c4O3)o2)cc1 12100083 ANMNIINAWAUMQJ-HXUWFJFHSA-N 461.905 4.799 0 50 JJAA CC(C)Cn1cc(C(=O)N2CCCCC2)c(=O)c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1 12452247 DEXRXULFTHUZJK-HSZRJFAPSA-N 463.622 4.540 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cnn(-c4ccc(F)cc4)c3)cnc2n1CCC(C)C 14537685 LSWYRSLRMJKAJM-UHFFFAOYSA-N 492.555 4.764 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)COc2ccc(Cl)cc2)C1 14883698 HZSKGNYVFGAPBG-LJQANCHMSA-N 469.010 4.911 0 50 JJAA Cc1ccc(OCc2c(C(=O)N(C)Cc3csc(C)n3)c(=O)cc(C)n2Cc2ccccn2)cc1 19223065 YJFGZNVOCSHHSM-UHFFFAOYSA-N 488.613 4.525 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2c(F)cccc2F)C4)cs1 20210333 SAGLBTIJVXPDJN-TZMCWYRMSA-N 472.586 4.758 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H](NCc1cccnc1)CC3 20235617 ITLBQKRMVUNPQG-GOSISDBHSA-N 470.520 4.567 0 50 JJAA CC(=O)OCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(/C=C/[C@@]12CC[C@@H](CC1=O)C2(C)C)OCc1ccccc1 71786726 TUGYVTUKLUZLQF-JJIKWTLOSA-N 498.616 4.723 0 50 JJAA CCS(=O)(=O)c1cc(Br)ccc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325820157 CDKYVYASYWTJIV-SAZUREKKSA-N 456.789 4.572 0 50 JJAA CCc1ccc([C@@H](CO)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1 2325861105 FWVFMYCECAQPCD-MUUNZHRXSA-N 477.568 4.567 0 50 JJAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)cc1 1123019 VZOYWTUNRZBHTJ-OAHLLOKOSA-N 467.547 4.845 0 50 JJAA O=C(COc1ccc2ccccc2c1Br)N1CCN(c2cccc(Cl)c2)CC1 1124100 PQTQSSFUPQLIMC-UHFFFAOYSA-N 459.771 4.983 0 50 JJAA COc1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 1137228 IFIUQYQMNWMSPQ-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C)cc2)cc1 1155017 JUBMIJDPNHREKJ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 1170833 JPRQDCZQLNVPQQ-UHFFFAOYSA-N 465.546 4.818 0 50 JJAA Cc1ccc(SCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2814996 WOJYEVPKLUMEOV-HXUWFJFHSA-N 484.643 4.850 0 50 JJAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 2858559 DDXBCDRQWSFREC-UHFFFAOYSA-N 493.629 4.531 0 50 JJAA Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2s1 8607194 CTNPSUFVPNXFLF-UHFFFAOYSA-N 475.570 4.971 0 50 JJAA COc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3-c3cccc(OC)c3)CC2)cc1 12190831 UTAYTLAKQOISHS-RUZDIDTESA-N 494.661 4.935 0 50 JJAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)[C@@H](c2ccccc2)C2CCCC2)C3)nn1 12191148 CCAXWOYHTNLFDP-SANMLTNESA-N 473.573 4.856 0 50 JJAA O=S(=O)(c1cccc(F)c1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12454470 UTWBTLVIPCNKED-JOCHJYFZSA-N 475.607 4.879 0 50 JJAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14972917 ZEKYIJQKWJEPPC-JOCHJYFZSA-N 491.639 4.718 0 50 JJAA Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 16183300 BQDRPRMARQFALJ-IMSXRSKXSA-N 470.447 4.891 0 50 JJAA COc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20258822 LHFVRJOSYJTESO-UHFFFAOYSA-N 474.007 4.909 0 50 JJAA CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 25781619 AUVVAXYIELKVAI-YNGFEMSNSA-N 480.649 4.943 0 50 JJAA biogenic,in-vitro CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 100746682 LHWRCPGBKBLAKW-HBGVWJBISA-N 463.711 4.557 0 50 JJAA COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@H]23)CO4)cc1OC 207894060 XXGIITQBNOMKHF-ZJSXRUAMSA-N 490.600 4.894 0 50 JJAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2cccc3c2oc2ccccc23)CCCN1 1875242230 NNOUOAXDMLJIBX-HSZRJFAPSA-N 483.612 4.978 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(Cc3nc(C4CC4)no3)cc2)cc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 2325852625 MVNSDPSQNIUVPU-FGZHOGPDSA-N 482.540 4.554 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1 674461 MOUFFNZYKFGUEY-UHFFFAOYSA-N 475.364 4.819 0 50 JJAA COc1cc(CNC(=O)c2cccc(COc3ccc(Br)cc3)c2)cc(OC)c1 676295 NFZAYIRMBMBTFD-UHFFFAOYSA-N 456.336 4.975 0 50 JJAA CC[C@H]1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1 704847 SOLULFIFMCVEHX-INIZCTEOSA-N 479.627 4.964 0 50 JJAA aggregator COc1cc(Br)cc2cc(C(=O)NCCc3c(C)[nH]c4ccc(C)cc34)c(=O)oc12 719806 VKYVEIQBIMVYAR-UHFFFAOYSA-N 469.335 4.635 0 50 JJAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1ccc(Br)cc1 1066777 HLMYLUGTBXPEAN-UHFFFAOYSA-N 455.287 4.648 0 50 JJAA COc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccccc2Cl)cc1 2818625 BSDRGLHFBLHURC-JOCHJYFZSA-N 451.906 4.828 0 50 JJAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1 3105472 JMZXGSIPHUCNAZ-CYBMUJFWSA-N 465.406 4.843 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N(CC3CCC3)C[C@H]3CCCO3)CCC(=O)N2)c2ccccc12 11815866 MLXLALLSCDKZLR-RNWIMVQKSA-N 478.633 4.628 0 50 JJAA COCc1c(C(=O)NCc2cc(F)ccc2C)cnn1-c1nccc(-c2cc(C)sc2C)n1 11965701 ZFSIERRXJHAEJR-UHFFFAOYSA-N 465.554 4.532 0 50 JJAA COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)Nc3ccc(-n4cccn4)cc3)CCCC2)cc1 12099625 YZDVJSDRHOCUPC-AREMUKBSSA-N 498.627 4.960 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC[C@@H](OCc4cccnc4)C3)CC2)nc2ccc(C(C)C)cc12 12134193 LJCCAILEYNDRCS-RUZDIDTESA-N 487.648 4.881 0 50 JJAA CC(C)Cn1cc(C(=O)N2CCCCC2)c(=O)c(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1 12452249 DEXRXULFTHUZJK-QHCPKHFHSA-N 463.622 4.540 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)CCc3ccccc3)C2)(Cc2ccc(Cl)cc2)N1 12470869 SJSUQOVHRDWXOG-FIPFOOKPSA-N 481.036 4.752 0 50 JJAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(CCCc2ccccc2)C3)cc1 14536111 JYPINQJYPQJMGM-UHFFFAOYSA-N 472.633 4.603 0 50 JJAA O=c1c(CNCc2cccc(C(F)(F)F)c2)cc2cc3c(cc2n1CCN1CCCCC1)OCO3 14972578 PINYWDMNHHXEMS-UHFFFAOYSA-N 487.522 4.525 0 50 JJAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c1 16383976 HQGHOMICCOGULM-UHFFFAOYSA-N 496.585 4.536 0 50 JJAA CCN(CC)C(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl 32577618 KLCAJIDSJYCSPB-IRLDBZIGSA-N 467.963 4.960 0 50 JJAA CC(C)N(C)CC1CCN(c2nnc(-c3ccc(C(C)(C)C)cc3)n2CCCC(=O)NC2CC2)CC1 1723515866 QCHRTSRSYHGYDK-UHFFFAOYSA-N 494.728 4.858 0 50 JJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)Nc2nnc(CCc3ccccc3)s2)CC1 1775942490 SQLKXTBTCUFWRU-MXVIHJGJSA-N 460.603 4.724 0 50 JJAA Cc1cc(Cl)ccc1OCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)COc1ccc(Cl)cc1C 673651 DYLGILKKPAEHSS-WOJBJXKFSA-N 479.404 4.612 0 50 JJAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1F 1170136 IVQYWPOFHUPABA-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1218844 ZRKUWEMBGFRSON-KRWDZBQOSA-N 460.814 4.806 0 50 JJAA COc1cccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1220400 BOFOJIGNEANFKN-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 1460863 MNEBSHCWBGSCNJ-WSNNEZGNSA-N 473.569 4.918 0 50 JJAA CCn1ncc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c1C(=O)Nc1cnn(C)c1C 2806245 OZVRLGCEQZBNOT-UHFFFAOYSA-N 498.587 4.517 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 2978414 UTQHTVQUXJACHD-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 6491904 VJKOTZVSPIWSID-YBFXNURJSA-N 490.375 4.936 0 50 JJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(CC3=Cc4cccc(OC)c4OC3)C2)c(C)c1 11843584 PGQNEEKSVXPSDO-FQEVSTJZSA-N 450.579 4.919 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2cccc(F)c2)c2ccccc2C12CCN(Cc1ccsc1)CC2 11910569 IWGUKMHXTCWQAQ-RPWUZVMVSA-N 450.579 4.921 0 50 JJAA CCN1CCC(N2CCOc3c(cc(-c4cc(C)c5c(OC)ccc(OC)c5n4)cc3OC)C2)CC1 12151948 FNMHMHACRMBJGI-UHFFFAOYSA-N 491.632 4.915 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(C)s3)cc12 14752292 OAPQCDKAHHDXFU-QAPCUYQASA-N 484.622 4.969 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3cc(C)no3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 14883125 ZEWWOYNJNAMGLR-JXMROGBWSA-N 494.548 4.802 0 50 JJAA COC(=O)c1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14974900 GQHUIGFMVIDLLE-AREMUKBSSA-N 488.584 4.610 0 50 JJAA CCn1nc(C)c(CN2CCC([C@H](Cc3cccc(OC)c3)N(C)C(=O)c3ccccn3)CC2)c1C 14991728 HWDIRPJFYNVOIH-NDEPHWFRSA-N 489.664 4.519 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(Cl)cc2)cc1 16217261 WYJKUFGFUDSUSF-UHFFFAOYSA-N 497.082 4.726 0 50 JJAA COc1ccccc1[C@H](C)C(=O)Nn1c(=S)[nH]c2sc(C)c(-c3ccccc3)c2c1=O 20295173 DCBFIFYYMDMNFW-ZDUSSCGKSA-N 451.573 4.978 0 50 JJAA O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccc(F)cc2)CC1 20806313 MYVTZKUEJQZPIL-ZVXGGRIQSA-N 464.625 4.855 0 50 JJAA CCOC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2C[C@@H](O)[C@]2(C)[C@H]([C@@H](C)CCC(=O)OC)CC[C@H]32)C1 253609777 IEGZAMNMNIJBBM-AYYJHDBUSA-N 476.654 4.564 0 50 JJAA C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cc3c4ccccc4n(C)c3s2)CC1 915259410 HTFBHSHYEPOOEE-QGZVFWFLSA-N 471.586 4.962 0 50 JJAA CNC(=O)c1ccn(-c2ccc(NC(=O)c3cc(-c4cc(C)oc4C)nc4c3cnn4C(C)C)cc2)n1 2325729986 GFVSDONFYWLZRX-UHFFFAOYSA-N 497.559 4.687 0 50 JJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 638261 KQKDWPWSRCCPOM-UHFFFAOYSA-N 471.557 4.900 0 50 JJAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N(C)C)cc1 833060 GDDKGYJIZWLMIA-XSFVSMFZSA-N 453.336 4.877 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 1068466 BAIQUTTVSCYBHJ-IRLDBZIGSA-N 485.510 4.514 0 50 JJAA Cc1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 1129871 CYGSVJPYNWRMHW-UHFFFAOYSA-N 463.965 4.628 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1146310 GJBLTIXABQAYOX-UHFFFAOYSA-N 479.602 4.911 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1 1160217 CDSJYTQOFPYUNR-HHHXNRCGSA-N 494.551 4.919 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(SC)cc2)cc1 1173200 CIOMBBPBDVRKJZ-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1Cl 1182148 SVUPCIQFLOZSIX-UHFFFAOYSA-N 465.966 4.826 0 50 JJAA CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 2861763 PHWOVPZNZCAVGD-VWLOTQADSA-N 485.492 4.674 0 50 JJAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCCc3nc4ccccc4n3C)c21 11912247 MAPHXOBYQJQJEP-UHFFFAOYSA-N 498.562 4.680 0 50 JJAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 13387913 MRCQOMUQNDZXFV-GGAORHGYSA-N 483.538 4.810 0 50 JJAA COCCN1C(=O)N(C(C)C)C(=O)C12CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2 14541024 GLKBFDBZJGIANS-UHFFFAOYSA-N 486.012 4.786 0 50 JJAA COC(=O)[C@@H](CCSC)NCc1cc2ccc(F)cc2nc1OCc1ccccc1Cl 14994190 GIANDDPPXSGIQU-HXUWFJFHSA-N 462.974 4.991 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1 16393317 ARTWTRKYZJKYHA-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA Cc1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCCS(=O)(=O)O 22588693 MSIRSHKCLHIWNG-UHFFFAOYSA-O 464.592 4.781 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239030621 CDEKWQCTNKVVHW-NQDKFLQJSA-N 453.325 4.803 0 50 JJAA COc1ccc2c(c1)CN(C(=O)[C@@H]1C[C@@H]3CCCC[C@H]3N1C(=O)c1cccc(Cl)c1)CC2 241465974 NTQFGELQPCXIKI-GLYQVZKVSA-N 452.982 4.707 0 50 JJAA Cc1cc(C(=O)N(C)[C@H]2CCN(C(=O)OCc3ccccc3)C2)nc(-c2ccc(Cl)cc2)n1 1875333990 SRWORMHJYCPHOD-NRFANRHFSA-N 464.953 4.589 0 50 JJAA CCO[C@@H]1C[C@@H]2CN(C(=O)N(CC(F)(F)F)c3ccc(Cl)cc3)Cc3cccnc3N2C1 1875347441 UQRZHGBDBOMSMY-RTBURBONSA-N 468.907 4.723 0 50 JJAA O=S(=O)(c1ccc(-n2cccc2)cc1)N1CCC(c2nc(-c3ccncc3)cs2)CC1 2325853048 BJBVRMVNYAGQLZ-UHFFFAOYSA-N 450.589 4.564 0 50 JJAA O=C(NC1c2ccccc2-c2ccccc21)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1156831 VYDPUUMPXMLVIN-SANMLTNESA-N 458.517 4.780 0 50 JJAA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1175316 NZKXRQGHXATNAN-QFIPXVFZSA-N 496.346 4.935 0 50 JJAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1 2448374 ASQVILDRZQSNDO-UHFFFAOYSA-N 453.312 4.737 0 50 JJAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccc(-c5ccco5)cc4)CC3)O2)cs1 11788395 BDRWZAJMUWFBEB-OAQYLSRUSA-N 451.592 4.655 0 50 JJAA Cc1ccnn1CC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 11840544 NERWZRQZQCMCAO-DEOSSOPVSA-N 496.007 4.881 0 50 JJAA CC(C)CN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)C3(C)CCCCC3)CC2)C1=O 12099616 ZTGWTEZBDWIXFR-MHZLTWQESA-N 471.617 4.524 0 50 JJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cccc(OC)c3)cnc2n1Cc1ccccc1 14541098 XPNLDPAPTQMOOG-UHFFFAOYSA-N 484.556 4.840 0 50 JJAA CC(C)(C)NS(=O)(=O)c1cc(NCc2ccc(F)cc2)cc(C(=O)Nc2cccc(F)c2)c1 14741911 ZUGQJZPXOZDBCL-UHFFFAOYSA-N 473.545 4.906 0 50 JJAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccc(N2CCCCC2)cc1 14882520 NFNYODGTZZQCSD-UHFFFAOYSA-N 498.656 4.934 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cn3ccsc3n2)CC1 14996796 AYSSQCMKHZPEAH-NRFANRHFSA-N 478.643 4.693 0 50 JJAA COc1cc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc(OC)c1OC 15000463 HAHFMPVKDDTNAC-HXUWFJFHSA-N 468.623 4.513 0 50 JJAA O=C(Oc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)c1ccc(Cl)c(Cl)c1 15746183 BUUOZABDWJHYKI-RGVLZGJSSA-N 467.333 4.983 0 50 JJAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccccc2Cl)CC1 20028634 ACTRACXDBYLTSF-UHFFFAOYSA-N 481.934 4.945 0 50 JJAA O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccc2F)CC1 20117750 DMLMSZNLJAEACU-JIKPSSBFSA-N 464.625 4.855 0 50 JJAA COC(=O)[C@@H](CCSC)NCc1cc2ccc(Cl)cc2nc1OCCOc1ccccc1 42987495 PYABNZWEMQIDGN-OAQYLSRUSA-N 475.010 4.730 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239433917 YSXACCSHMVKKEG-YDWVBLCLSA-N 477.516 4.819 0 50 JJAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1ccccc1-n1cccn1 299755766 DGKRZLVMBBARNA-UHFFFAOYSA-N 491.551 4.947 0 50 JJAA COc1ccc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)cc1O 299801854 QMUWSLPKXPGMSW-UHFFFAOYSA-N 488.628 4.977 0 50 JJAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 847967 YZBWADVUVUNZCM-GOSISDBHSA-N 467.809 4.576 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 866622 DTFCZBSRKTXCRW-NFJKTXFASA-N 491.328 4.862 0 50 JJAA Cc1ccc(CNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1169125 VGTHRCQOMPSOEG-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1 1170193 UDTUDMDHPQXSDX-UHFFFAOYSA-N 496.390 4.627 0 50 JJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(c2ccc(F)cc2)CC1 1209158 GOHLNKFRUYWBQB-UHFFFAOYSA-N 475.471 4.578 0 50 JJAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)S(C)(=O)=O)cc1C 2813047 YDVGZDABUJSVJH-UHFFFAOYSA-N 493.629 4.660 0 50 JJAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1Br 8722783 LSYHQDWNCYKRBJ-UHFFFAOYSA-N 481.412 4.663 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 10034815 PNJOIXNXQWIGEF-UHFFFAOYSA-N 466.541 4.865 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)NCc3cccc(C(F)(F)F)c3)CCC(=O)N2)cc1 12218814 VGPBGSXSKWKOBP-JOCHJYFZSA-N 450.526 4.715 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(C)nc3)CC2)N(C)C(=O)c2ccsc2)c1 12245753 MMURXAYTPZFFIH-VWLOTQADSA-N 477.630 4.696 0 50 JJAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 13152932 NKGJRIOVVQBZNH-QZTJIDSGSA-N 473.356 4.717 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC[C@@H](C)c3ccccc3)cc12 14535734 WICPZQZOZBYJGZ-GOSISDBHSA-N 466.582 4.670 0 50 JJAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14752769 FRLKHNSJYNXLEQ-QUCCMNQESA-N 478.593 4.641 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1S(=O)(=O)N1CCC(C)CC1 16115532 XEFUNOPPSVFICN-UHFFFAOYSA-N 491.613 4.920 0 50 JJAA CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 20214670 DWXKHSWPLBQILZ-UHFFFAOYSA-N 452.624 4.990 0 50 JJAA CO[C@H](c1ccccc1)c1nnc(CCC(=O)N2CCC(Sc3ccccc3C)CC2)o1 23398194 YTJLQVBQRFUVMI-XMMPIXPASA-N 451.592 4.830 0 50 JJAA N[C@H](CS[C@H](/C=C/C=C/C=C/C/C=C/CCCCC(F)(F)F)[C@H](O)CCCC(=O)O)C(=O)O 247712462 KOJLKTXOQDHBBV-JGPCAMBVSA-N 493.588 4.854 0 50 JJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257357304 NGLATYRFOKIITK-WWJKCWKVSA-N 462.627 4.928 0 50 JJAA Cc1cccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CC[C@H](C(F)(F)F)n3nccc32)c1 1875306804 PKZUKUCXNFCQMG-YTFSRNRJSA-N 468.523 4.947 0 50 JJAA Cc1cc(C)c2nc(C3CC3)cc(C(=O)N(C)CCCn3c(=O)c(C)nc4ccccc43)c2c1 1875325992 JSKBSUPZOMOZMZ-UHFFFAOYSA-N 454.574 4.910 0 50 JJAA CCN(CC(F)(F)F)C(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 1875343166 FDUUSTWFZMWPOE-IRLDBZIGSA-N 464.484 4.599 0 50 JJAA Cc1cc(Br)cc(C)c1CCNC(=O)[C@@H](C)Oc1cccc(Br)c1 1875361269 WAKBCDJVUVCTKE-CQSZACIVSA-N 455.190 4.955 0 50 JJAA COCCCNC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)sc2c1CCCC2 2831066 CBCVMPCMRJVQKN-HNNXBMFYSA-N 465.015 4.761 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1Br 2858680 DNLRQAHGELAFMD-UHFFFAOYSA-N 475.364 4.576 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1Cl 2870528 ROTPCXXEYPSYKQ-UHFFFAOYSA-N 487.386 4.604 0 50 JJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N[C@@H](C)c2ccccc2)cc1 4647551 KFRXDEFKVZKEQN-INIZCTEOSA-N 461.547 4.562 0 50 JJAA O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455533 FOSJWYVJVWQFBB-OAQYLSRUSA-N 451.807 4.976 0 50 JJAA COc1ccc(CNC(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@H]4CCCO4)n(C)c23)cc1 11839015 PBXSITZNKKAFLQ-XMMPIXPASA-N 490.604 4.882 0 50 JJAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 12041105 GXTLJHFHZIEEMN-HSZRJFAPSA-N 479.628 4.813 0 50 JJAA Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)CCC(=O)c3ccc(F)cc3)c(N(C)C)nc12 12184287 WNKNQGXJVCEMOC-XMMPIXPASA-N 477.580 4.919 0 50 JJAA O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 15005060 RVWYLFABKYKYRG-DEOSSOPVSA-N 477.532 4.997 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccc(F)cc2)cc1 15769064 GJJVMEXVLZQPHA-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(C)cc2)cc1 16448015 CBKHHNOSDVIPMH-RUZDIDTESA-N 499.567 4.846 0 50 JJAA O=C(c1ccccc1)N1CCN(C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 19758748 YNKKMJRVRSSQJC-OAQYLSRUSA-N 482.411 4.920 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2c(F)cccc2F)C4)cs1 20210323 SAGLBTIJVXPDJN-JSGCOSHPSA-N 472.586 4.758 0 50 JJAA CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 20468824 KUXGZQRZYOOZGO-UHFFFAOYSA-N 486.490 4.895 0 50 JJAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(I)cc2)C3=O)cc1 22205200 BGWBCKPSSQGTBL-UHFFFAOYSA-N 498.276 4.843 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=N1 33541292 QKILDJDCPCFCQN-OJEAVSNDSA-N 493.437 4.555 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 100736567 MPMCDMABJOFCCS-MIZPHKNDSA-N 474.410 4.722 0 50 JJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 101880271 BYCVXNROIZDRLR-JLSDUUJJSA-N 456.336 4.636 0 50 JJAA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 252441206 KHHCHMMZQMHIEE-MVBFKRNASA-N 494.632 4.625 0 50 JJAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 888088817 SFJDJUGZTZZYJI-DHLKQENFSA-N 474.601 4.782 0 50 JJAA COc1ccc(Cc2nnc(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)s2)cc1 1775942439 NIFILJFIZFUCLT-WGSAOQKQSA-N 476.602 4.538 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O 2397362 PJKFDZSJJNKJEA-UHFFFAOYSA-N 452.399 4.588 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nn(C)cc1Br 2786086 UHNMNUVKIMHJOF-UHFFFAOYSA-N 457.159 4.603 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3n2)c1 2879524 HCFMJTGHVWRQPI-UHFFFAOYSA-N 452.436 4.622 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 2890296 KYTZFKSVWKOSGO-UHFFFAOYSA-N 492.956 4.720 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2c3ccccc3Oc3ccccc32)c1 9600890 CWAVOXSRCMQYAO-UHFFFAOYSA-N 466.559 4.602 0 50 JJAA Cc1cccc(CNC(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)n1 12099521 RVKYRFBJZHUEDK-UHFFFAOYSA-N 455.562 4.621 0 50 JJAA O=C(NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1)c1ccccc1F 12190591 CDDBEDOLVWNLEV-UHFFFAOYSA-N 493.530 4.543 0 50 JJAA Cc1cccc(N2C(=O)NC(=O)[C@@](CCc3ccncc3)(Cc3ccc(C(C)C)cc3)C2=O)c1 16293267 XFHDVVWNUSTHRL-MUUNZHRXSA-N 455.558 4.958 0 50 JJAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19855630 DGKLYFVDIYJAGU-UHFFFAOYSA-N 476.930 4.798 0 50 JJAA CCCCc1nc2ccccc2c(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1CCC 36079845 UMGRKULWGRRZAZ-UHFFFAOYSA-N 472.633 4.926 0 50 JJAA Cc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)c(C)c1 169758505 ZDFMLGMORSXQLQ-SFHVURJKSA-N 452.312 4.646 0 50 JJAA CC[C@H](C)NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 245231842 KDANRAZAGYFRKY-QXEWZRGKSA-N 451.312 4.896 0 50 JJAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCOc2ccc(CN(C)Cc3cc(C4CC4)[nH]n3)cc2C1 299770606 WTSUXAGZUITCNG-SFHVURJKSA-N 495.023 4.761 0 50 JJAA COc1ccc([C@H](C)N(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)cc1 299771850 ZCTFKNHGGZMWLW-MYUZEXMDSA-N 483.008 4.898 0 50 JJAA COc1cc2c(cc1OC)CN(Cc1ccccc1NC(=O)c1cc(-c3ccc(C)o3)[nH]n1)CC2 499234879 KWOFMIFAQAXLSN-UHFFFAOYSA-N 472.545 4.806 0 50 JJAA CC1CCC(Oc2cc(CNC(=O)N3CCC[C@@H](CNC(=O)Nc4cccc(F)c4)C3)ccn2)CC1 1875342545 WMFVKNBOTMFHKD-MMPATGFWSA-N 497.615 4.922 0 50 JJAA O=C1C[C@@](O)(C(=O)N2CCC[C@@H](Cc3csc4ccccc34)C2)c2cc(Cl)ccc2N1 1875347067 QAMVNXISQORSQW-OWJWWREXSA-N 454.979 4.566 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(Br)cc2)cc1 1174396 LULHZIZGCBKTFH-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA Cc1ccc(NC(=O)CSc2nc(O)c(C(c3ccccc3)c3ccccc3)c(=O)[nH]2)cc1 9057639 BWRGZNKYMOJKJI-UHFFFAOYSA-N 457.555 4.695 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)O1)c1cccc(F)c1 11782243 ONOTUVVBLUXAGX-NRFANRHFSA-N 450.476 4.788 0 50 JJAA CC(C)CC[C@]1(C2CCN(C(=O)CCC3CCCC3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11783450 DQCSZWQFWNMYSH-HHHXNRCGSA-N 468.642 4.517 0 50 JJAA O=C1CC[C@@H]2CN(Cc3cccn3-c3ccccn3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 11995870 ANCMMRSWLNKEQO-OFNKIYASSA-N 468.523 4.904 0 50 JJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1 12302993 GRVVJFOSKCJYIV-UHFFFAOYSA-N 451.542 4.830 0 50 JJAA COc1ccc(CN(C(=O)c2ccc(N3CCCC3=O)cc2)C2CC2)cc1OCc1ccncc1 14988373 SPGLYGGYMFRLNP-UHFFFAOYSA-N 471.557 4.601 0 50 JJAA O=c1c2c3c(sc2ncn1CCc1cccc(Cl)c1)C[C@@H](N(CCO)Cc1ccccc1)CC3 23129361 LWAAVRIITXXSOF-QFIPXVFZSA-N 494.060 4.706 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccc(O)cc4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1 64157706 JWJKVRGULCSMLP-UHFFFAOYSA-N 495.501 4.529 0 50 JJAA CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C=C(c1ccc(Cl)cc1)N2 101032969 ZFCAVFBYMRTIHO-MRXNPFEDSA-N 470.769 4.666 0 50 JJAA CN(C(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc(F)cc1 216292908 UDWWQWGTNMMHCW-WUEYEGCSSA-N 495.976 4.951 0 50 JJAA COc1cc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)ccn1 1875302457 RABYUSWDXLIQIC-HSZRJFAPSA-N 463.409 4.595 0 50 JJAA CC(=O)N(c1ccccc1)c1nc(COC(=O)c2cccc(-c3cnc4nc(O)n(C)c4c3)c2)cs1 1875387675 RXIUCITUTAUZKD-UHFFFAOYSA-N 499.552 4.839 0 50 JJAA Cc1ccc(OCC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)c(Br)c1 674028 BHDZQCQTLYJBET-UHFFFAOYSA-N 473.392 4.835 0 50 JJAA CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1 1135240 DSMRAXPLHGAWCP-UHFFFAOYSA-N 491.038 4.866 0 50 JJAA CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)n1 1445907 QRMVRFDSOWCWDM-UHFFFAOYSA-N 490.507 4.724 0 50 JJAA C[C@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(=O)n1c23 2520601 GTKRFPJKUIWEMM-STQMWFEESA-N 478.495 4.611 0 50 JJAA O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2Cl)C1=O 2814607 SBOKMGAMZHJEBC-NVNXTCNLSA-N 468.712 4.807 0 50 JJAA CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2868782 HEBCWQNHWRGLAC-UHFFFAOYSA-N 455.285 4.662 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1cccs1 2880972 NORMHYNYEIWIDL-UHFFFAOYSA-N 451.529 4.882 0 50 JJAA Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccncc2)cc1Cl 9291021 FDKLBGZVJDPCLL-UHFFFAOYSA-N 461.978 4.973 0 50 JJAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N(C)Cc4n[nH]c5c4CCCC5)cc3)c2)c(C)c1 11911609 YTQOYLCRBZQVRI-UHFFFAOYSA-N 482.588 4.616 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 11968732 WEKOLDYXSFIGNK-GOSISDBHSA-N 460.525 4.629 0 50 JJAA CC(C)C[C@@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)C(=O)OCc1ccccc1 12382161 JWLBYCBWWKCIAV-PLJYQOKSSA-N 494.975 4.978 0 50 JJAA CCOC(=O)C1=C(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)NC(=O)N[C@H]1c1cc(C)ccc1C 12412497 XDRMFTDUKASQOT-AMIYKVBISA-N 465.638 4.669 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N(C)Cc3cccc4ncccc34)c2C)nc1-c1ccc(F)cc1 14998367 ROLNARHPMWCZMA-UHFFFAOYSA-N 466.520 4.906 0 50 JJAA Cc1cccc(CN[C@@H]2CCc3c(sc4ncn([C@H](C)c5csc(C)n5)c(=O)c34)C2)c1 19742471 YIGOGRXSHGFDGZ-CRAIPNDOSA-N 450.633 4.788 0 50 JJAA CCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 20572798 AKPMIDJOUUCUIM-GOSISDBHSA-N 491.708 4.551 0 50 JJAA Cc1nc(N2CCC[C@@H](N3CC[C@H](c4ccccc4Cl)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 39557610 GPVWDBHYSJBPDU-VQTJNVASSA-N 499.080 4.844 0 50 JJAA C[C@H](CCc1ccccc1)NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221954523 LUIJSQRLESTWPU-ORXYBWQTSA-N 462.428 4.791 0 50 JJAA CC(C)c1ccc2nc(-c3ccncc3)cc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1 263585254 GTYHXJDKTSSPLP-KNQAVFIVSA-N 464.569 4.841 0 50 JJAA biogenic O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cn(-c2ccccc2)nc1-c1cccnc1 485851174 YULUSWBTOALYHX-UHFFFAOYSA-N 485.503 4.987 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccnc2SC)sc(C(=O)Nc2ccc(OC)cc2)c1C 1875363342 XCVVRWANWYWTFL-UHFFFAOYSA-N 485.587 4.863 0 50 JJAA O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12 2325708516 VDUROYKLQHVBNA-UHFFFAOYSA-N 458.493 4.995 0 50 JJAA C[C@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 650606 PAASHMVWPOWGKZ-VIFPVBQESA-N 454.401 4.544 0 50 JJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2c(F)cccc2F)cc1 1117748 IMLSHVJHWCMXNO-UHFFFAOYSA-N 450.894 4.837 0 50 JJAA COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC 1488513 YVCXQRVVNQMZEI-UHFFFAOYSA-N 455.106 4.621 0 50 JJAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)NCCc1ccccc1 2860919 VNOPRGOKWJGQKE-UHFFFAOYSA-N 479.433 4.585 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(F)c(Cl)c1 2873887 GESDNNNXDMOXIN-UHFFFAOYSA-N 459.248 4.556 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 2984998 UXOUPOVXYSDQTL-UHFFFAOYSA-N 468.644 4.548 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)c1 9525741 UKOJCNGVUDPZEE-FWLHOHQNSA-N 478.854 4.747 0 50 JJAA COc1cccc(C2=NN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)C2)c1 12380334 KVMNJSXROJIONC-JEOXALJRSA-N 477.266 4.657 0 50 JJAA COc1ccccc1[C@@H]1Cc2c(C(=O)N[C@H]3CCOC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14980443 HTOXCUQCJPRKIT-SBUREZEXSA-N 497.016 4.716 0 50 JJAA CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19731417 AZTSXZWNCJZIFG-UHFFFAOYSA-N 491.639 4.573 0 50 JJAA CCC(CC)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1 20136323 NFTXHFAJKMRNDE-UHFFFAOYSA-N 493.579 4.904 0 50 JJAA O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239165343 NZQPJCYRZTWRPB-NQDKFLQJSA-N 497.776 4.912 0 50 JJAA COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)c(=O)n(C)c2c1 263586628 WGAGIALDHUDRIR-LJQANCHMSA-N 497.478 4.901 0 50 JJAA biogenic Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1cccc2nccnc12 299755983 FZBVLQDLWMAQLG-UHFFFAOYSA-N 477.524 4.704 0 50 JJAA Nc1nc(COC(=O)c2sccc2NC(=O)Cc2ccc(Br)cc2)nc2ccccc12 919184048 XNYCQFNTWCPWOP-UHFFFAOYSA-N 497.374 4.574 0 50 JJAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2cccc3c2oc2ccccc23)CCCN1 1875242231 NNOUOAXDMLJIBX-QHCPKHFHSA-N 483.612 4.978 0 50 JJAA COc1ccccc1Oc1cccc(OC)c1NC(=O)c1cccc(S(=O)(=O)C(F)F)c1 1875306840 DHAHFSRXWFTPCU-UHFFFAOYSA-N 463.458 4.745 0 50 JJAA COc1ccc(-n2nc(-c3cccc(-c4ccccc4)n3)nc2[C@H]2CCc3ncnc(C)c3C2)cn1 1875349304 SVXGWZXMKPCDPT-FQEVSTJZSA-N 475.556 4.771 0 50 JJAA CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2ccccc2)=C(C)N1 641726 MHVNIYGPHFNYRW-UHFFFAOYSA-N 467.525 4.928 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1ccccc1 850599 AEBSUNXCMFOFMS-KRWDZBQOSA-N 453.782 4.648 0 50 JJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC 978916 NMULJZXPUNNARG-UHFFFAOYSA-N 474.966 4.576 0 50 JJAA O=C(OCC(=O)c1ccccc1Cl)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 1099269 DKYKUBNKAAFMTR-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 1146470 WMXNYWZXZRQKIS-UHFFFAOYSA-N 471.387 4.903 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1150669 WJUPQKQERXOXHG-UHFFFAOYSA-N 486.977 4.735 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCSc1ccc(Cl)cc1 14165682 JZCQGBWAZSJBMJ-UHFFFAOYSA-N 475.035 4.828 0 50 JJAA CCn1c(CN2CCC[C@@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)nc2ccccc21 15074391 NGELYFWCPIBPKI-IBGZPJMESA-N 450.583 4.704 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC1CCCCC1 16214035 TZVQJBPRGMPKMU-UHFFFAOYSA-N 491.613 4.583 0 50 JJAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(F)cc1 16265839 ZSDSZLRPCFBSKH-JMDODURXSA-N 488.559 4.760 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239412537 SUYDPGPAZLKNHF-HSYCXUBXSA-N 459.373 4.544 0 50 JJAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 241897214 TWOZRRMYWXEXBO-OFUUFJSKSA-N 452.620 4.867 0 50 JJAA Nc1nc(NCc2ccc(Cl)cc2)cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1 261495000 CIPJKJNLXMXFHH-UHFFFAOYSA-N 498.340 4.718 0 50 JJAA COc1ccc2cc(CNC[C@H]3COc4ccccc4O3)c(=O)n(Cc3ccccc3Cl)c2c1 299792097 FGFLPLZMLSXQAG-QFIPXVFZSA-N 476.960 4.641 0 50 JJAA COc1ccc2cc([C@@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5C(C)C)c(=O)n(C)c2c1 409414148 PGHOWUGBVAKKFC-VWLOTQADSA-N 496.567 4.932 0 50 JJAA O=C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1 728190117 CVSUMDBZGNNPJQ-DAFODLJHSA-N 496.411 4.598 0 50 JJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC([C@@H](O)c5ccc(Cl)cc5)CC4)c3)cc21 771824083 NTODYIJTJCNKBI-QHCPKHFHSA-N 476.964 4.580 0 50 JJAA C[C@H](NC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)c1cn(C)c2cc(Cl)ccc12 1875333740 JWMMCPDWOJWACI-DRPSWDKDSA-N 471.985 4.739 0 50 JJAA O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1SCc1ccc(F)cc1 784093 TVZZEQZSHDREAP-UHFFFAOYSA-N 480.561 4.608 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1OC 1067802 GXNALMGGRRPPGM-DENIHFKCSA-N 486.494 4.759 0 50 JJAA COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1OCc1ccccc1 1117481 PESKANVGHOKBMO-UHFFFAOYSA-N 485.536 4.992 0 50 JJAA COc1cc(NS(=O)(=O)c2c(C)cc(C)cc2C)c(OC)cc1NC(=O)c1ccccc1 1150632 JBHBSTJUBKXIFH-UHFFFAOYSA-N 454.548 4.682 0 50 JJAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1 2885093 QFBHURLUHDYMDT-UHFFFAOYSA-N 458.509 4.603 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(Oc3ccccc3)cc2)cc1 2890790 OWNRHDKSSNDDNZ-UHFFFAOYSA-N 476.554 4.892 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 2979443 SRYIBFCWDODFSF-UHFFFAOYSA-N 468.575 4.545 0 50 JJAA Cc1c(C(c2cccs2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4141314 VBLKIBFSNAKGDV-UHFFFAOYSA-N 470.598 4.524 0 50 JJAA COc1ccc([C@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 9123912 UNPDUNFUNGQFSQ-SANMLTNESA-N 470.529 4.557 0 50 JJAA O=C(COc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Cl)Nc1ccc(F)cc1 9323945 RJDNPLODKCHBMW-DEDYPNTBSA-N 465.868 4.594 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3cccs3)CC2)N(C)C(=O)CCSC)c1 11909629 AIIHQCSAVHALBJ-GTCGAKFVSA-N 486.703 4.831 0 50 JJAA O=C1N[C@@](Cc2ccccc2)(C2CCN(Cc3cc4ccccc4o3)CC2)C(=O)N1Cc1cccnc1 20601780 LPITXXUONOHJJC-PMERELPUSA-N 494.595 4.773 0 50 JJAA O=C1CCN(Cc2coc3ccc(Cl)cc3c2=O)CCN1Cc1cccc(C(F)(F)F)c1 64015376 PCSHAWIQCASCNE-UHFFFAOYSA-N 464.871 4.700 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(OC)c(OC)c3)C2)c1 170615683 QLLPURCENFELIX-XMMPIXPASA-N 496.585 4.569 0 50 JJAA O=C(C[C@@H](c1ccncc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253412147 QAKFOYBAZVMBIM-FQEVSTJZSA-N 470.525 4.801 0 50 JJAA biogenic O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)[C@@H]1Cc2ccccc2O1 409797625 CWUKUUNOMIRTKA-VWLOTQADSA-N 466.541 4.525 0 50 JJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCc2nc(C(C)C)cs2)cc1 824692167 ZZFKSPZYTGHRKO-UHFFFAOYSA-N 466.559 4.851 0 50 JJAA O=C(/C=C/c1ccccc1)NC1CCN(C(=O)c2ccc([C@@H]3CC(F)(F)C3(F)F)cc2)CC1 1875378535 FRBUNQRCEQHNCF-LTSKSLEPSA-N 460.471 4.879 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc1Br 724656 NLGIITIUYDHOCR-UHFFFAOYSA-N 450.383 4.893 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nc3ccccc3c2=O)cc1 778508 ZVNFWXODMLHODL-UHFFFAOYSA-N 461.543 4.524 0 50 JJAA CCOc1ccc(Br)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c1 936477 VREGYBHEOKNNCB-UHFFFAOYSA-N 494.238 4.666 0 50 JJAA Cc1cc(I)ccc1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 951165 HGYMKQZDHAQETL-UHFFFAOYSA-N 482.277 4.653 0 50 JJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 953152 BZYXYDFYIQSSEH-UHFFFAOYSA-N 462.527 4.607 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl 1122934 KNFVETGXHZPMRV-HXUWFJFHSA-N 465.333 4.772 0 50 JJAA O=C(OCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 1151962 WUPQQCANENGEKW-NDENLUEZSA-N 480.314 4.692 0 50 JJAA O=C(Cc1nnc(CC(=O)c2ccc(Br)cc2)s1)c1ccc(Br)cc1 2775777 DWWFDHHDFBXCPO-UHFFFAOYSA-N 480.181 4.914 0 50 JJAA CN(C)C(=O)N[C@@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130765 JFBOPEKWJKWOCS-SECBINFHSA-N 473.040 4.901 0 50 JJAA CCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(c4cc(Cl)ccc4C)CC3)c12 8596981 OPYBWVAKCBJGEF-UHFFFAOYSA-N 486.016 4.602 0 50 JJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1 9846183 FFDWDIGUXWOTNA-UHFFFAOYSA-N 468.804 4.838 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CSC)cnc2n1CC(C)C 14533997 SYNMTOVVYXKKCT-KRWDZBQOSA-N 468.623 4.824 0 50 JJAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14733329 PDRXJAPPQYSTRM-UHFFFAOYSA-N 478.980 4.814 0 50 JJAA CNS(=O)(=O)c1cc(NCc2ccc(C)c(C)c2)cc(C(=O)Nc2cccc(SC)c2)c1 14743477 LFKGUDPRDLBGCT-UHFFFAOYSA-N 469.632 4.798 0 50 JJAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@H](C)c2ccc3cc(OC)ccc3c2)c1=O 14975652 SKQDIYMPAAIDGM-LJQANCHMSA-N 489.616 4.831 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H]([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446405 XENRQNWROSXSPT-HXOBKFHXSA-N 480.561 4.625 0 50 JJAA in-vitro COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1I 16425753 WOMDCZHFRYBGCO-UHFFFAOYSA-N 495.338 4.680 0 50 JJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1ccc(-n2cccn2)cc1)CC3 20905697 LMRPAVSZDCHYNP-HSZRJFAPSA-N 495.652 4.924 0 50 JJAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230189265 DRJPRJZHXVJNLB-YSFYHYPLSA-N 478.932 4.939 0 50 JJAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)cc1 239433326 XNBQWOMCCDWEHP-FVOQDTLZSA-N 493.559 4.964 0 50 JJAA CCc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471372 QQEXGZCDNMCSBX-GSTLAZBSSA-N 470.569 4.566 0 50 JJAA O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc2c(c1)OCCO2 785463164 ZTNIEWXJFSYETQ-UHFFFAOYSA-N 462.527 4.633 0 50 JJAA Cc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@@H]2c2cccs2)cc1 918762324 XXSIJODSPMSXCU-WIOPSUGQSA-N 476.598 4.986 0 50 JJAA O=C(NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)N1CC[C@H](c2nc[nH]n2)C1 1875324997 FSIYCNNIRPYWQQ-KSSFIOAISA-N 469.376 4.924 0 50 JJAA C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1 1875327526 YEICMUNUMUMBFC-RCDICMHDSA-N 499.976 4.640 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1 647609 FPZUTWRQVMVXHY-LEWJYISDSA-N 456.468 4.751 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc(C(=O)OC)c1C 2849878 GVHKVKBAVAVOJC-SNVBAGLBSA-N 460.335 4.733 0 50 JJAA O=C(Nc1c(F)cc(F)cc1Br)c1cc2nc(C(F)F)cc(C(F)F)n2n1 2888907 YRALMORXYIINPU-UHFFFAOYSA-N 453.140 4.898 0 50 JJAA CCOC(=O)c1cn(Cc2cc3c(cc2Br)OCO3)c2cc(Cl)c(F)cc2c1=O 4543177 WBUHQYJRMLZCJK-UHFFFAOYSA-N 482.689 4.510 0 50 JJAA COc1ccccc1CCN[C@@H]1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O 8414555 YYPHLVOICVDCFI-JOCHJYFZSA-N 471.582 4.745 0 50 JJAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 9426263 FMEKXYLDXSRLJO-PRSBGKBPSA-N 457.913 4.783 0 50 JJAA COc1cccc(C[C@@]2(CCC(=O)N(C)CCC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)c1 12036142 QCPXOVJPVQBHRH-MRTWRDBHSA-N 452.639 4.732 0 50 JJAA COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)Cc2ccon2)cc1C 12099131 AYDNRULTUJVXBM-PKTZIBPZSA-N 469.582 4.525 0 50 JJAA COc1ccccc1CCC(=O)N(Cc1ccc(OC)c(OCCc2ccccn2)c1)C1CC1 12099353 ADFJKHARKNSCSP-UHFFFAOYSA-N 460.574 4.844 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1ccc(F)c(F)c1)CC2 12208642 NVMKHNVIRRYSIJ-FTJBHMTQSA-N 482.596 4.989 0 50 JJAA O=C(O)c1ccc(-n2c(/C=C/c3cc(Br)ccc3O)nc3ccccc3c2=O)cc1 12437229 TUJPYNUVRDGQQM-KPKJPENVSA-N 463.287 4.722 0 50 JJAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccccc3C(F)(F)F)CC2)C1=O 14732602 JCNHNXNSSQHAMI-UHFFFAOYSA-N 459.512 4.567 0 50 JJAA COc1ccccc1OCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14993632 ZEHIIMWTMFHMAY-RUZDIDTESA-N 490.600 4.598 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCCc1ccccc1F)CC3 15069274 VCSQZCSPMRJPQK-FQEVSTJZSA-N 459.590 4.627 0 50 JJAA CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 16225176 AHCANXRXJNGDJS-YBEGLDIGSA-N 455.966 4.836 0 50 JJAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1 16248264 JHSQBBZNTYSPDH-UHFFFAOYSA-N 492.641 4.513 0 50 JJAA Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC2)s1 98210305 IVDUVEGCMXCMSO-FQEVSTJZSA-N 461.031 4.674 0 50 JJAA in-vitro CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137718495 GSABNNPPGFSLPR-ISJGIBHGSA-N 458.514 4.535 0 50 JJAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1 225500817 ITVIAGGCTGLZFF-DEOSSOPVSA-N 499.508 4.660 0 50 JJAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccc(F)c(Cl)c2)C1 253429964 VFTWZZDXAQMWAI-LJQANCHMSA-N 477.970 4.904 0 50 JJAA CC(C)CCN[C@@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@H]1NCCC(C)C 334163403 QXMSITAMKTZLJV-UIOOFZCWSA-N 462.638 4.567 0 50 JJAA C[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F)c1ccccc1NS(=O)(=O)c1cccs1 1875335265 ZCIRKCLGDKWCEG-RRQGHBQHSA-N 462.543 4.808 0 50 JJAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 635824 SRMFKPUFIGVFKI-IZZNHLLZSA-N 468.513 4.517 0 50 JJAA O=C(COc1cccc2ccccc12)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 731962 VERWNXWMHKELMM-GOSISDBHSA-N 464.587 4.706 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1Cl 1153017 ORDFOVOIDUDUQJ-QHCPKHFHSA-N 480.952 4.781 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1157983 ZSAPVIOIBVJLFQ-UHFFFAOYSA-N 464.868 4.537 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C 2804369 ABYYNEHOWOFFQM-UHFFFAOYSA-N 478.352 4.864 0 50 JJAA CCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1OCC 3618807 WNHXOYUFIZOXGD-UHFFFAOYSA-N 485.584 4.528 0 50 JJAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@H](c4ccccc4)C3)cc2)c1)c1cccnc1 12036459 BPOHFLBMIQGYCF-QHCPKHFHSA-N 451.530 4.539 0 50 JJAA Cc1nn(-c2ccc(C(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)cc2)c(=O)c2ccccc12 12444838 HDOPQPRWSOXXIE-UHFFFAOYSA-N 466.541 4.573 0 50 JJAA CC(C)OCCN[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 12450557 HSEOTBHURNUCRO-KRWDZBQOSA-N 453.633 4.593 0 50 JJAA Cc1ccc(C)c(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3cc(C)ccc3C)cc2)c1 13686358 NZRWNKKMAHPSGE-PSWAGMNNSA-N 464.606 4.624 0 50 JJAA Cc1ccc(OCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)cc1 14997984 VKVPDUXUCVEWBL-HHHXNRCGSA-N 474.601 4.897 0 50 JJAA COc1ccc(-n2c(CNC(=O)c3ccc(OC)c(OC)c3)nnc2SCc2ccccc2)cc1 15004306 UKFRJXIPXQKJPB-UHFFFAOYSA-N 490.585 4.515 0 50 JJAA O=C(C[C@H](c1cccnc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253408256 KOCVIUIJJJYIAH-HXUWFJFHSA-N 470.525 4.801 0 50 JJAA biogenic COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCCO2 253412747 RWTLLYJKCJKLRT-SFHVURJKSA-N 456.450 4.681 0 50 JJAA biogenic CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(N[C@H](C)CC(C)(C)OC)cc12 257371887 AFOGTNSDWMGWOU-YQVWRLOYSA-N 488.629 4.602 0 50 JJAA CCOC(=O)C(C)(C)c1csc(NC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)n1 1436600203 VDLXAGFISNNXNE-UHFFFAOYSA-N 456.568 4.875 0 50 JJAA Brc1ccccc1Oc1cc(Nc2ccc(Cc3nnc4n3CCC4)cc2)ncn1 1875336251 ASNQYRGEIMJMGU-UHFFFAOYSA-N 463.339 4.904 0 50 JJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 676980 IVBNDGSXXCLZKA-UHFFFAOYSA-N 459.365 4.917 0 50 JJAA CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1cc(OC)c(OC)cc1OC 717247 SBLYNGHZGIKKCE-UHFFFAOYSA-N 495.572 4.827 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1109964 ZNYBILKKILFBIK-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC 1139911 SCFTZRDLDQKFSD-UHFFFAOYSA-N 482.602 4.970 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 1167507 QRKDJUJFMYACRO-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3nccs3)n2Cc2ccccc2)cc1OC 2862741 OZTVAGYYIYZNCL-OAHLLOKOSA-N 481.603 4.586 0 50 JJAA CN(C)C(=O)N[C@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130764 JFBOPEKWJKWOCS-VIFPVBQESA-N 473.040 4.901 0 50 JJAA CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)cc1 8599032 PHYSTVRQRSKHIT-UHFFFAOYSA-N 491.613 4.987 0 50 JJAA CC[C@H]1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC)cc1 8673467 QQPYLPPZRZBCSP-KRWDZBQOSA-N 476.602 4.759 0 50 JJAA O=C(COc1ccc2ccccc2c1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 9669135 OUHWCPLMNQJRSH-UHFFFAOYSA-N 465.553 4.820 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NC[C@H]4COc5ccccc5O4)CC3)cc2)c(C)c1 12166032 ITITZQCMZVZOBV-VWLOTQADSA-N 471.601 4.954 0 50 JJAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@H](C)O[C@H](C)C5)cc4c3)CC2)c(C)c1 12282752 BILDVYVJYVQECA-SZPZYZBQSA-N 476.617 4.783 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)CC(C)C)cnc21 14534735 KNHMIXGXIOZWCF-IBGZPJMESA-N 480.609 4.887 0 50 JJAA O=C(c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19891656 QWZBAPZHLHQQRQ-FUHWJXTLSA-N 493.917 4.748 0 50 JJAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)CC3CCCC3)cc12 20572867 LFIFWYYWZVHSAM-UHFFFAOYSA-N 493.604 4.791 0 50 JJAA S=c1n(CN2CCOCC2)nc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1 24171637 BSTARSXOHKJMGG-UHFFFAOYSA-N 451.379 4.579 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 226838279 IANPEITYHOBCRU-FQJHJXCSSA-N 468.940 4.902 0 50 JJAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491728 AQOASHLQGOCDTP-QLMOJPPCSA-N 490.637 4.641 0 50 JJAA CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1 1772572720 ZQFNDBISEYQVRR-LOSJGSFVSA-N 494.542 4.640 0 50 JJAA CC(C)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)C(=O)c1c(F)ccc2c1OCC2 1875354701 LZSQONOQBSKSON-UHFFFAOYSA-N 458.839 4.922 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1OC 824091 ZHTNDAUCGYCUEO-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)cc1 1073409 WBGPPULRWXJYAC-JOCHJYFZSA-N 479.989 4.880 0 50 JJAA COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 2859548 YVXHJLHLYAAVEA-VWLOTQADSA-N 483.520 4.950 0 50 JJAA CC[C@H]1CCCCN1S(=O)(=O)c1cccc2c(S(=O)(=O)N3CCCC[C@@H]3CC)cccc12 8935196 ZRTBNJBWFYBMNJ-PMACEKPBSA-N 478.680 4.746 0 50 JJAA Cc1ccc(-c2nnc(NC3CCCCC3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1 9085818 ODLKHBQYGDYNCL-OAQYLSRUSA-N 480.634 4.807 0 50 JJAA COc1ccc(/C=C/C(=O)N2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)cc1OC 11786415 PDTRFAULHNFOMI-XBFAEUMISA-N 490.629 4.909 0 50 JJAA COCc1ccc(C(=O)N2CCC(n3c(Cc4ccc(OC)cc4)nc4ccccc43)CC2)o1 11970236 MIKKGUYXCDVEQV-UHFFFAOYSA-N 459.546 4.852 0 50 JJAA O=C([C@@H]1CC12CCN(Cc1nc3ccccc3s1)CC2)N1CCN(C/C=C/c2ccccc2)CC1 12027386 XMXCDLUUZSMQMF-OKHPUOTASA-N 486.685 4.756 0 50 JJAA O=C(N[C@@H]1c2ccccc2C2(CCN(C3C4CC5CC(C4)CC3C5)CC2)[C@H]1O)c1ccccc1 12098648 FNNLIODZGHXVLZ-YHJKWVBBSA-N 456.630 4.691 0 50 JJAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1)c1ccccc1C(F)(F)F 12450035 WCDMODXHPOZDCJ-KRWDZBQOSA-N 476.524 4.546 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)ccc3OC)cc2)cc1 13936399 UCGRVDVNXLAVNE-UHFFFAOYSA-N 457.577 4.622 0 50 JJAA CCn1cc(CNc2cnc3c(c2)c(NC(=O)c2ccco2)c(C(=O)OC)n3CCC(C)C)c(C)n1 14744989 IMBIRZCNIWIADB-UHFFFAOYSA-N 492.580 4.851 0 50 JJAA O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 1248703719 FSKSZHRSWMPXOS-IRLDBZIGSA-N 454.578 4.774 0 50 JJAA CCCCc1cc(=O)oc2c([C@@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CCC5)c(O)ccc12 1848442992 RDYKOPVEENVASN-NRFANRHFSA-N 487.552 4.797 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2N=CNC2=N3)cc1OC 633408 ZLOXZSPWOHHTGU-UIOOFZCWSA-N 452.514 4.816 0 50 JJAA O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1 1079165 ZRQJVMRJBGWMRM-UHFFFAOYSA-N 465.314 4.745 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1 1138735 MDDFRHUEJAZSFQ-UHFFFAOYSA-N 498.819 4.549 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(SC)cc2)cc1 1150314 AOTYGZZKEQEAHT-UHFFFAOYSA-N 492.569 4.919 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2 2094529 BVWOOYDGQZSWNE-QHCPKHFHSA-N 466.563 4.892 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2ccccc2F)cc1 2730078 NSQFDLYAXWTGHJ-HSZRJFAPSA-N 477.561 4.674 0 50 JJAA COC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)c1 2883415 PHPPLSHEOKZCTC-UHFFFAOYSA-N 461.465 4.988 0 50 JJAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCc1ccccc1 2992105 XCAQOKFIIJISNU-UHFFFAOYSA-N 496.938 4.913 0 50 JJAA COc1ccc(CN2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)cc1OC 11786209 FFRLOYDJNNWWOF-UHFFFAOYSA-N 491.607 4.560 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)Cc3ccc(F)cc3)c21 11790853 KWZKNWKOAAWOCT-UHFFFAOYSA-N 466.557 4.613 0 50 JJAA COc1ccc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)cc1 12097430 PIGAMGCJVZWQGK-SANMLTNESA-N 493.554 4.604 0 50 JJAA CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nnc1-c1csc(C)c1 20214227 MSKIXSFPVPHSHE-UHFFFAOYSA-N 450.611 4.531 0 50 JJAA Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1[C@@H]1C[C@H]1c1ccccc1 20427767 RKZIWMCJRGEOOI-DLBZAZTESA-N 454.625 4.716 0 50 JJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20605230 KDFYYACHWPVIOW-UHFFFAOYSA-N 456.312 4.858 0 50 JJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1ccc(-n2cccn2)cc1)CC3 20905695 LMRPAVSZDCHYNP-QHCPKHFHSA-N 495.652 4.924 0 50 JJAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccco1 22171291 DTALEKMSORNODV-UHFFFAOYSA-N 489.294 4.819 0 50 JJAA COc1ccccc1-n1c(/C=C2/C(=O)N(C)c3ccc(Br)cc32)nc2ccccc2c1=O 32618028 JYWFOTGFFYDCSJ-NBVRZTHBSA-N 488.341 4.674 0 50 JJAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)cc1)Cc1nccs1 55090614 QWYHEVHJYGRIOW-HXUWFJFHSA-N 455.649 4.697 0 50 JJAA O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H]2CCCC[C@H]2N2CCCC2)c1=O 211201168 CRIYFAISGRLYEW-HZPDHXFCSA-N 475.433 4.883 0 50 JJAA COc1ccc2c(c1)CN(C(=O)[C@@H]1C[C@H]3CCCC[C@H]3N1C(=O)c1cccc(Cl)c1)CC2 241465975 NTQFGELQPCXIKI-QFWMQHCXSA-N 452.982 4.707 0 50 JJAA O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@@H](c1ccccc1)c1cccnc1 485484277 ZDSZMKPMIPQKNJ-VWLOTQADSA-N 481.581 4.979 0 50 JJAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)NC[C@H]1CCCN2CCCC[C@@H]12 888088819 SFJDJUGZTZZYJI-RDGATRHJSA-N 474.601 4.782 0 50 JJAA COc1ccc(S(=O)(=O)NC(=O)c2cc3cc(C(F)(F)F)ccc3s2)c2ncccc12 2325862114 JQZSNVQDAOJPLH-UHFFFAOYSA-N 466.462 4.596 0 50 JJAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@@H]3c2ccc(C)cc2)cc1 635985 XHDIOXHEBSSYBQ-CLJLJLNGSA-N 452.514 4.816 0 50 JJAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(OC(F)(F)F)cc1 709692 RTBFMKVUTYYSKR-UHFFFAOYSA-N 452.344 4.554 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 1120189 HKESYLJOZCBYJB-UHFFFAOYSA-N 472.950 4.512 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccccc1 1147170 AEOHBMGBQTWYNG-UHFFFAOYSA-N 456.589 4.641 0 50 JJAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1nnnn1-c1ccccc1)c1ccccc1 1167590 RLEAHGFFWIAKOM-DNQXCXABSA-N 485.594 4.682 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)cc1 1209548 KDUDAKXVOPYWOW-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)o2)cc1 2860725 ZCCXLTPZPNXUSE-UHFFFAOYSA-N 452.561 4.832 0 50 JJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCCOc1ccc(Cl)cc1 8426210 JFTJTPVVMHJXRW-JLPGSUDCSA-N 492.984 4.967 0 50 JJAA CCCN(CCC)C[C@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2ccccc2c1 9428122 GZROMFDYNOTMLO-VWLOTQADSA-N 454.636 4.826 0 50 JJAA Cc1[nH]c2ccccc2c1CC(=O)N1CCOc2ccc(CN(C)Cc3cc(C4CC4)[nH]n3)cc2C1 11789382 WULLVGAWYYNXAI-UHFFFAOYSA-N 483.616 4.673 0 50 JJAA C[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC(C)(C)CO 12161361 JVXPRKQBTFCTBH-IBGZPJMESA-N 452.620 4.874 0 50 JJAA CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccc(C(C)C)cc1 14102337 KYVBNYPCVLROSX-UHFFFAOYSA-N 490.633 4.617 0 50 JJAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(CCCc3ccccc3)CC2)N1Cc1ccccc1 14532368 NTOMWOFRPZYIDY-UHFFFAOYSA-N 496.655 4.946 0 50 JJAA O=C1CN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@H](OCc2ccccn2)CN1Cc1ccccc1 14535402 JGJZGIIQCHTSPQ-RUZDIDTESA-N 497.551 4.537 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C43CC3)cc(NC(=O)C3CCC3)c21 104501613 UWINTSYBNOUVNZ-BHDDXSALSA-N 481.600 4.706 0 50 JJAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1 225500071 LFDTUGIJGPGEBP-DEOSSOPVSA-N 482.411 4.809 0 50 JJAA COc1cccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)c1 239302501 FJIVEZPNDDKCRW-GKBBYZSKSA-N 497.547 4.808 0 50 JJAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240159 LUAQSGOLHPJAIR-CZYKHXBRSA-N 460.942 4.800 0 50 JJAA c1ccc(-c2cn3nc(N4CCCN(c5nn6cc(-c7ccccc7)nc6s5)CC4)sc3n2)cc1 917039098 QQELHCOQYZCZRF-UHFFFAOYSA-N 498.641 4.946 0 50 JJAA C[C@@H](C(=O)N1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1(C)C)S(=O)(=O)c1ccc(F)cc1 1462215355 CURPKNOCOVNWSI-LIRRHRJNSA-N 457.489 4.801 0 50 JJAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)[C@H](O)[C@](O)(c1ccccc1)C(F)(F)F 2325853620 WUWLPLBTWDMSIL-AZGAKELHSA-N 465.471 4.934 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C)n3)n2)cc1OC 919991 UUSMXESHOQERKW-UHFFFAOYSA-N 464.469 4.614 0 50 JJAA CO[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 1111732 CEFWADIFSTWTAR-HXUWFJFHSA-N 475.364 4.576 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 1184582 PNJUEMNUCPSCAF-INIZCTEOSA-N 497.231 4.770 0 50 JJAA Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(=O)c2ccccc2)c1 1507805 IBGCWVBQPCUDBJ-UHFFFAOYSA-N 462.571 4.653 0 50 JJAA C[C@@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2079147 DNMGTOZKYIWVOW-ZETCQYMHSA-N 493.101 4.850 0 50 JJAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1C 2885007 ISDFQSGJQCCTIX-FQEVSTJZSA-N 452.576 4.676 0 50 JJAA CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 3822702 ACCMWZWAEFYUGZ-UHFFFAOYSA-N 463.622 4.857 0 50 JJAA world COc1ccc(OC)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)c1 11789118 BCGRQKNLENKONE-MHZLTWQESA-N 473.617 4.694 0 50 JJAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)CC1=CCCCC1)CC2 11911365 ZPGUEBMTOVNEKR-WDYNHAJCSA-N 488.628 4.702 0 50 JJAA Cc1ccsc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccccc1C(F)(F)F)C2 12151976 BTSPHSQYFFSJED-UHFFFAOYSA-N 473.520 4.907 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(C1CCCCC1)CC2 14540930 AXAFHWWLPZUTOG-UHFFFAOYSA-N 463.622 4.808 0 50 JJAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(Cc3ccccc3)C2)cc1 14749348 SSMDAESJZMYHGQ-RRPNLBNLSA-N 497.639 4.577 0 50 JJAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)ccc1O 14998169 ZHGPUSULEIZHBA-JOCHJYFZSA-N 482.650 4.794 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3csc(C)n3)ccc2c1NC(=O)C1CCCCC1 55244959 NMZHHQMTLJKFKU-UHFFFAOYSA-N 472.636 4.999 0 50 JJAA CCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3c(C)cc(C)cc3Cl)C2=O)cc1 101160247 OJWXSHLIWRYEKX-IBGZPJMESA-N 460.983 4.749 0 50 JJAA CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1 208540583 KGBYKYDRYYERIX-UHFFFAOYSA-N 459.468 4.738 0 50 JJAA COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)cc1 239402649 QWNRRDKDTGLMBY-YZWPFYHMSA-N 494.547 4.655 0 50 JJAA C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cc3c4ccccc4n(C)c3s2)CC1 915259409 HTFBHSHYEPOOEE-KRWDZBQOSA-N 471.586 4.962 0 50 JJAA COc1ccccc1NC(=O)CSc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1 1122614 LNBPDLUMOLPKME-UHFFFAOYSA-N 469.009 4.677 0 50 JJAA COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2)cc1 1122623 PVOZKKHBWOIJQN-UHFFFAOYSA-N 453.749 4.627 0 50 JJAA COc1cc(Cl)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 1126810 WMDOFMUPOUOTDH-SFHVURJKSA-N 496.814 4.551 0 50 JJAA CC1=CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 1152991 JNXUHUNTMSFFOZ-ROUUACIJSA-N 454.320 4.557 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1160610 RCVONTOQQDROBQ-UHFFFAOYSA-N 470.978 4.681 0 50 JJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1170882 JFAJNSPRATXRRJ-KRWDZBQOSA-N 460.814 4.806 0 50 JJAA Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1186223 FBZGAKWXNYLQHL-UHFFFAOYSA-N 453.951 4.793 0 50 JJAA aggregator O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1I 2890461 SWKXVHCDEMACRB-UHFFFAOYSA-N 470.310 4.516 0 50 JJAA COc1ccc(-c2csc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)n2)cc1 9367621 RWGVAGOHVAGYKA-UHFFFAOYSA-N 471.538 4.987 0 50 JJAA Cc1ccc(F)c(CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)c1F 11787015 ORUCHFVGPKDTGT-UHFFFAOYSA-N 493.554 4.691 0 50 JJAA O=C(c1ccc(N2CCC(NCC3(c4ccccc4)CCCCC3)CC2)cc1)N1CCC[C@H](O)C1 12151973 YMVFNWUUUZIRJQ-NDEPHWFRSA-N 475.677 4.744 0 50 JJAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCc3csc(Cc4ccccc4)n3)CC2)cc1 12247038 FFNWUNGRHJILSU-UHFFFAOYSA-N 497.668 4.818 0 50 JJAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NCC1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 12380650 ZHOGOTUXAGCQTQ-IAGOWNOFSA-N 479.404 4.583 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccsc3)cnc21 14539246 LSSTYPXWYYFNAA-UHFFFAOYSA-N 492.601 4.714 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC[C@H]3CC=CCC3)cnc2n1CCc1ccccn1 14743817 RCKNBTSQIZJUML-IBGZPJMESA-N 487.604 4.967 0 50 JJAA COc1cccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1 14968741 YMQNNGUKUUSAEM-RUZDIDTESA-N 478.662 4.986 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)NCCc2ccccc2)cc1 16192605 PUPLNCOSGGWOOG-HAVVHWLPSA-N 479.374 4.588 0 50 JJAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCC2CCCCC2)CN1Cc1cccc(Cl)c1 20109505 OAFQVZQIXIYHRN-DQEYMECFSA-N 498.067 4.540 0 50 JJAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)sc(C)c1C 20168027 OLGGGNVTCFOINS-UHFFFAOYSA-N 484.449 4.605 0 50 JJAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccccc2NC(=O)CCCN2C(=O)c3ccccc3C2=O)C1 100626513 AKVRPVDVKPDMGJ-ADXZGYQBSA-N 487.600 4.742 0 50 JJAA O=C1[C@H]2[C@H](/C=C/c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 100722319 IOHXZAQEYNFZBB-BCHMAIJNSA-N 475.342 4.841 0 50 JJAA COc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1 216255509 HEDKTUDCXUIOAP-FVCGPZGOSA-N 493.985 4.796 0 50 JJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)ccc4OC)[C@H]3C2=O)cc1 245326382 JSTRPIUJDBQWBQ-TWJOJJKGSA-N 488.540 4.544 0 50 JJAA COc1ccc(-c2cc(C(=O)Nc3ccc(N4CCN5CCC[C@H]5C4)cc3)c3c(C)noc3n2)cc1 248058336 ZKRVJLLJHSEEJS-QFIPXVFZSA-N 483.572 4.744 0 50 JJAA O=C(CCc1cncc(F)c1)N[C@H]1CCCC12CCN(C(=O)c1cccc3ccccc13)CC2 1875359116 UZRVARXLIQTTTO-VWLOTQADSA-N 459.565 4.898 0 50 JJAA Cc1[nH]c2ccccc2c1[C@H]1CCN(C(=O)C(=O)N2CC[C@H](c3c(C)[nH]c4ccccc34)C2)C1 2325817143 SZSXGLXKPNCSKW-PMACEKPBSA-N 454.574 4.598 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Br)cc1 897165 BHJXQFGYWQHMGO-UHFFFAOYSA-N 466.364 4.823 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(Br)s1 1137283 YVKLRNVFGGCNSN-QFIPXVFZSA-N 456.361 4.561 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 1146995 AEWXHUWULXUIGP-GOSISDBHSA-N 465.623 4.952 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 2813820 RRJJPCRKUSULMK-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n2CC)cc1 2835413 WBICTZDOQPTGPF-INIZCTEOSA-N 468.579 4.518 0 50 JJAA CSCC[C@H](c1nc2c3c4c(sc3ncn2n1)CCCCC4)N1C(=O)c2ccccc2C1=O 2876039 TZZFISLMGLEELU-QGZVFWFLSA-N 477.615 4.698 0 50 JJAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Br)cc3)nc21 3623496 UGBKRACZZYNPMB-UHFFFAOYSA-N 456.369 4.883 0 50 JJAA O=C(N[C@@H](Nc1ccccc1)C(Br)(Br)Br)c1ccccc1 3878099 UCXNTTGBJXJXDQ-CQSZACIVSA-N 476.994 4.693 0 50 JJAA Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 8444320 PEBCLINPCYXHTJ-YOYBCKCWSA-N 470.481 4.756 0 50 JJAA CN(C(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1)C1CCCCC1 11965889 LTEGUIIZLKDGSU-LBPRGKRZSA-N 463.962 4.724 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCCCC3)cc12 14535801 COFBPFQBLNWURP-LPHOPBHVSA-N 456.587 4.731 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(C)s3)CC2)N(C)C(=O)c2cccnc2)c1 14997337 UWPUYEMZOKTUKP-XMMPIXPASA-N 477.630 4.696 0 50 JJAA COCCN(C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccccc1Cl)C2 15001566 LDHLIKBYPYVASI-QHCPKHFHSA-N 469.006 4.907 0 50 JJAA COc1cccc(C(=O)N(Cc2ccc(OC)c(OCc3ccco3)c2)C[C@@H]2CCCO2)c1 15007769 PIQJRQFWHSHBJG-QFIPXVFZSA-N 451.519 4.697 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 19800356 WBNHYUSQTQJKTG-INIZCTEOSA-N 474.797 4.798 0 50 JJAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(Cl)cc1 239338999 LOMUUFFBUPDDFP-XTJBDQBJSA-N 457.954 4.687 0 50 JJAA COc1cc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)ccc1OCc1ccccc1 917186287 IKLOFBWGBDZYJW-UHFFFAOYSA-N 472.585 4.628 0 50 JJAA C[C@@H](c1cccc(NC(=O)C[C@@](C)(C(=O)O)c2ccc(Cl)c(Cl)c2)c1)N1CCOCC1 1875324206 MCNORHRYVLQLKZ-NPMXOYFQSA-N 465.377 4.758 0 50 JJAA Cn1c(C(=O)O[C@H](Cn2cncn2)c2ccccc2)ccc1-c1ccccc1Br 2325729982 ALVRKZRNJBDTFY-OAQYLSRUSA-N 451.324 4.644 0 50 JJAA NC(=O)[C@@H](NCC1(Sc2ccc(Br)cc2)CC1)c1cccc(Br)c1 2325828315 DJIXLTLXPWTYHB-INIZCTEOSA-N 470.230 4.653 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1119217 ZIHRHXIISFHBBN-UHFFFAOYSA-N 482.602 4.970 0 50 JJAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCCCCC1 1145148 QRBBATBQLGWZAX-UHFFFAOYSA-N 474.932 4.957 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccccc1 1187883 QABRCIYIKQPQQD-CQSZACIVSA-N 481.630 4.862 0 50 JJAA COc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)c1 2720724 JFEBBLKTANURRB-UHFFFAOYSA-N 482.565 4.557 0 50 JJAA Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)c1 2836319 LSGPMUHDWVYHDP-UHFFFAOYSA-N 463.382 4.592 0 50 JJAA COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1C 2877579 XMXUTWOLWXYFLA-UHFFFAOYSA-N 486.977 4.577 0 50 JJAA CCC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)c2c(c1)nc(Cc1ccccc1)n2C 11784526 IDKCDNZHSKLZAM-QHCPKHFHSA-N 488.632 4.934 0 50 JJAA O=C(c1cnsn1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12210508 OKKBGFNCHRNNHX-RUZDIDTESA-N 490.673 4.924 0 50 JJAA Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1 13474656 FRZNJFWQVYAVCE-UHFFFAOYSA-N 477.609 4.833 0 50 JJAA in-vitro CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCC(c5nc6ccccc6[nH]5)CC4)C3)nc(C)c2c1 15005791 YGHLVRNMVYDLRX-NRFANRHFSA-N 498.631 4.836 0 50 JJAA Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c(C)c1 17138205 WQXWFSULZJEGNT-UHFFFAOYSA-N 488.613 4.987 0 50 JJAA Cc1cccc(N2CCN(C(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccco3)N4)CC2)c1C 18209796 RRAPXCYFXXXVDJ-UTKZUKDTSA-N 473.499 4.716 0 50 JJAA Cc1ccc(C(=O)NCc2nnc(SCCN3CCCC3)n2-c2cccc(C(F)(F)F)c2)s1 20534850 RKLBSPYQDIWUJX-UHFFFAOYSA-N 495.596 4.774 0 50 JJAA CC(C)c1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 96299673 BWSOCKBQFOCZAT-HHHXNRCGSA-N 467.613 4.849 0 50 JJAA CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 248089647 UQMQKJXKAQJDND-RFLWCCGPSA-N 478.470 4.844 0 50 JJAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1C1CCN(Cc2nc3ccccc3[nH]2)CC1 252533095 FVIYSPLSKCTXPV-UHFFFAOYSA-N 470.602 4.913 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCC(C)(C)c1ccccc1F 303109461 NOYKGVORMRUJIX-UHFFFAOYSA-N 458.530 4.782 0 50 JJAA O=C(CCn1ccc2ccc(F)cc21)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942508 WCKFWXFKNSTARU-QHCPKHFHSA-N 455.533 4.727 0 50 JJAA CC(=O)N(C)c1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cc1 1875306785 PCHXZARPBPCJLB-QHCPKHFHSA-N 487.419 4.842 0 50 JJAA Cc1ccc([C@@H](CN(C)C)NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 2325850368 WASYODMCEMWSKB-OAQYLSRUSA-N 451.958 4.720 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1Br 881833 FWAJRCJXMFXELP-UHFFFAOYSA-N 456.365 4.570 0 50 JJAA COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1nc(-c2ccc(I)cc2)cs1 985787 OREMGQURMJJGFD-QGZVFWFLSA-N 494.310 4.713 0 50 JJAA S=C(NNC(=S)Nc1ccc(Br)cc1Cl)Nc1ccc(Cl)cc1 1118818 MUUFHSWSXCAQND-UHFFFAOYSA-N 450.214 4.944 0 50 JJAA COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 1134657 JUQVBYMEQHHIGL-RGVLZGJSSA-N 495.894 4.603 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccccc1 2864450 BDCJLHNIJRHUJJ-UHFFFAOYSA-N 492.519 4.852 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(Cl)c(Cl)c2)cc1 2990771 IOZQKFBTZCMAGJ-UHFFFAOYSA-N 491.440 4.852 0 50 JJAA O=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccccc1 9913349 IVUGHXMXOOVBMR-MDWZMJQESA-N 466.278 4.866 0 50 JJAA O=S(=O)(c1ccccc1F)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12003698 QOFHNRIVTJJGOT-NRFANRHFSA-N 475.607 4.879 0 50 JJAA CCOc1ccc2nc(N3CCC[C@H]3C(=O)N3CCC(c4nc5ccccc5o4)CC3)nc(C)c2c1 12078050 HHZYEWGZJNFSNT-DEOSSOPVSA-N 485.588 4.853 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 14966172 RQRQDLRHGNSGGD-RCDICMHDSA-N 488.531 4.665 0 50 JJAA CC(C)N1C(=O)N(c2ccc(Cl)cc2)[C@H](n2oc(=O)n(-c3ccc(Cl)cc3)c2=O)C1(C)C 15636728 ANYBHAUEXGXPMG-GOSISDBHSA-N 477.348 4.527 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(OC(C)C)c4)cc3)CC2)cc1 16293672 ZDIFTEDNZUIUNZ-UHFFFAOYSA-N 457.574 4.997 0 50 JJAA CC(C)(C)CC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 19879131 WBJGRMMQAJIMAP-GFCCVEGCSA-N 475.667 4.984 0 50 JJAA COc1cccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170614174 GTUHYTNKQKIEHC-LJQANCHMSA-N 451.910 4.748 0 50 JJAA Cc1ccc(CNC(=O)c2cccc(CNC(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)c2)cc1 1317882648 VRXPCRBNTYZRAV-DEOSSOPVSA-N 481.600 4.891 0 50 JJAA COCCCNC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525564 IGENMVDLKGZRKB-HKMHGFIRSA-N 463.703 4.546 0 50 JJAA O=C(NCC1(c2ccccc2Cl)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 1857529896 GLKVQTNSUDFFIL-UHFFFAOYSA-N 465.859 4.887 0 50 JJAA COC(=O)c1ccc(OCc2ccccc2)c(NC(=O)NCCc2ccc3c(c2)C[C@@H](C)O3)c1 1875340505 FERNBKBJZNIIPC-GOSISDBHSA-N 460.530 4.740 0 50 JJAA CC(C)Oc1cccc(-c2nc(-c3ccc(N4CCCC4)cn3)nn2[C@H]2C[C@H](C)O[C@H](C)C2)n1 1875348785 CNKMIILCNXJHMC-CEQLMSFQSA-N 462.598 4.918 0 50 JJAA O=C(Nc1cccc(CNC(=O)c2ccc(Nc3ncnc4ccccc34)cc2)c1)NC1CC1 2325875233 KRAXUTGUXWPHRW-UHFFFAOYSA-N 452.518 4.587 0 50 JJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 953150 LOVJKZGZFFNTGU-OAQYLSRUSA-N 476.554 4.851 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(CSCc2ccccc2F)n1C 2881901 NSXMPOHGUIJPLW-UHFFFAOYSA-N 466.991 4.780 0 50 JJAA Cc1oc2cc(OC(=O)CNC(=O)OC(C)(C)C)ccc2c(=O)c1Oc1ccc(Cl)cc1 2968136 PSDITVJJZAXEAM-UHFFFAOYSA-N 459.882 4.977 0 50 JJAA O=C(O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc1 6975286 APKIRSLVYJMMHZ-WOJGMQOQSA-N 467.275 4.500 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 12247833 ILLUFDDZTZASRL-OAQYLSRUSA-N 457.534 4.724 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3c(F)cccc3Cl)cnc21 14538971 FVEOXBOZYZFCLH-UHFFFAOYSA-N 490.963 4.859 0 50 JJAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(Cc2cccc4ccccc24)C3)cc1 14741206 OSAOGDDHLGWBOF-UHFFFAOYSA-N 468.601 4.548 0 50 JJAA COc1ccc(OC)c(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccccn5)CC4)ccc3o2)c1 15004077 GMMVFUQDPYROFU-UHFFFAOYSA-N 487.556 4.581 0 50 JJAA COc1ccc(-c2n[nH]c(=S)n2CCCN2CCOCC2)cc1COc1ccc(Cl)c(C)c1 20028655 MGLAXNOSAIEZTD-UHFFFAOYSA-N 489.041 4.879 0 50 JJAA CSc1ccccc1NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 23361735 FWJGXKZFSWSSAS-UHFFFAOYSA-N 479.621 4.980 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 23550171 YAHJGGKIQDTOON-ZYXUGZQKSA-N 499.419 4.770 0 50 JJAA Cc1n[nH]c(C)c1[C@@H]1c2cc(Br)ccc2O[C@@H](C(Cl)(Cl)Cl)[C@@H]1[N+](=O)[O-] 42408785 JRZVEZYANBADJF-BFHYXJOUSA-N 469.550 4.697 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 100578336 HBUZWLAOCWVXRF-RUZDIDTESA-N 490.531 4.598 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239135312 LAVVQTJTFVXUHC-HXXCKNJQSA-N 453.325 4.803 0 50 JJAA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccccc1O 253413525 UZZUVXRVBYNFDV-VWLOTQADSA-N 455.514 4.706 0 50 JJAA biogenic CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CN[C@H](C)c1csc(C)n1 299779306 QLMSRXHGXFOOTD-CQSZACIVSA-N 483.619 4.797 0 50 JJAA COc1ccc(CCNC(=O)c2ccc3c(c2)C(=O)N(c2cc(Cl)ccc2Cl)C3=O)cc1F 476320870 GWAKFURAKQPUMA-UHFFFAOYSA-N 487.314 4.914 0 50 JJAA O=C(Nc1ccc(N=c2[nH]cnc3c(-c4ccccc4)nsc23)cc1)c1ccc2c(c1)OCO2 1875358999 QEFWSFLVXFDHSH-UHFFFAOYSA-N 467.510 4.900 0 50 JJAA Cc1cncc(CC(=O)N2CC[C@@H]([C@H]3CCCN(C(=O)c4ccc5cc(C)ccc5c4)C3)C2)c1 2325817902 CMWAVICEZWBAMV-RRPNLBNLSA-N 455.602 4.795 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1116577 PFQVZQNFOXAREB-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 1174082 SLJFHSUHBONKOX-UHFFFAOYSA-N 481.965 4.526 0 50 JJAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 1213174 RYSLMKPAZFKHMZ-RBBKRZOGSA-N 469.511 4.814 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1215320 YDOOKZXKLNGGRX-UHFFFAOYSA-N 459.365 4.592 0 50 JJAA COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(Br)cc12 1430039 LGUSHRAKYAWAAS-UHFFFAOYSA-N 465.413 4.892 0 50 JJAA Cc1ccc(SCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2059714 ZELSOINHTAFDMF-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA CCOc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)ccc4[nH]3)s2)cc1 8598216 QHYXBOFEMQQEHV-UHFFFAOYSA-N 452.561 4.631 0 50 JJAA C[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 9215689 HLEJMAMGRXTQLV-JPTBYUMZSA-N 456.586 4.615 0 50 JJAA CC(=O)Nc1cc(C(=O)N2CC[C@H](c3ccccc3Cl)C2)cc2ncn(CCc3ccccn3)c12 12036880 QQFDHIVPWYIZAO-IBGZPJMESA-N 487.991 4.916 0 50 JJAA COc1ccc(CCn2c(C)cc(=O)c(C(=O)NCCC3=CCCCC3)c2C2CC2)cc1OC 12052810 RCWRQYBOKWDRNW-UHFFFAOYSA-N 464.606 4.914 0 50 JJAA COc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)c3ccccc3n2)cc1 12390443 NZAGUFCDUNKJJJ-HXUWFJFHSA-N 463.541 4.973 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)N1CCc1ccccc1 14538629 QNJSXZKTRLEEGY-UHFFFAOYSA-N 493.611 4.605 0 50 JJAA O=C1c2cccc(N3CCN([C@@H]4CCc5ccccc5C4)CC3)c2C(=O)N1Cc1ccccc1Cl 14984318 UDFDZGRZLNYEFH-HSZRJFAPSA-N 486.015 4.816 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 14995356 SZWRVWJZQJPQPA-QCDSWUKFSA-N 482.580 4.743 0 50 JJAA O=C(NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1)[C@@H]1Cc2ccccc2O1 19744248 OQWCVYOPSSCALO-LJAQVGFWSA-N 468.597 4.865 0 50 JJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2 229968285 ZLKSTWHCZXRWLO-PWRODBHTSA-N 494.594 4.526 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239174653 QJJPTYQXXVQHSO-QPOHIBMRSA-N 457.357 4.574 0 50 JJAA COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cc(C)cc(C)c2)c(OC)c1 248256955 SWUSAVNHNHUGGN-RNJDCESWSA-N 452.595 4.627 0 50 JJAA COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c(OC)c1OC 409415523 NOUCTGWSOHHBCF-QGZVFWFLSA-N 468.889 4.743 0 50 JJAA biogenic O=C(CN(Cc1ccccc1C(F)(F)F)C1CC1)N1c2ccccc2NC(=O)C12CCCC2 1875345781 IYMFNVUCPFNXOV-UHFFFAOYSA-N 457.496 4.968 0 50 JJAA CCN(CC)c1ccc(C(=O)N2CCC[C@H]([C@H](O)c3ccc(Br)cc3)C2)c(O)c1 2325853043 BFKIEWMSZJEQGS-HTAPYJJXSA-N 461.400 4.587 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1 1116352 UOFYTMPCEUTRDC-UBKPWBPPSA-N 452.532 4.547 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 3002344 ODUJTJRQSSWUNI-FQEVSTJZSA-N 481.401 4.937 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)C3=CCCCC3)C2)n1 12079999 SJVHNNYONBWKBH-IBGZPJMESA-N 469.582 4.754 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)Cc2cccc(F)c2F)C1 12150161 QNCDZQNQWTYWDA-IBGZPJMESA-N 454.546 4.699 0 50 JJAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 12417798 GDYOOOJUHQYLSC-GOTSBHOMSA-N 453.897 4.839 0 50 JJAA Cc1c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cnn1C 12455718 JFGYNGNWJLXUOU-QHCPKHFHSA-N 454.615 4.525 0 50 JJAA Cc1cccc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)n1 14965363 COTDEBSPJPILSM-UHFFFAOYSA-N 471.601 4.606 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc(O)cc3)CC2)c1 14982846 LRDVOFWSPRPXTI-XMMPIXPASA-N 480.634 4.632 0 50 JJAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCc2cccc(Cl)c2)CC1 14989284 TVGUFKGMQVRYCD-UHFFFAOYSA-N 452.986 4.765 0 50 JJAA COC(=O)[C@H](CCCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756883 XERQCJZZFKTSCS-QFIPXVFZSA-N 453.535 4.579 0 50 JJAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169296171 JDAGGLNVGHBHEU-UKAVVXHISA-N 465.527 4.562 0 50 JJAA Cc1cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)ccc1Cl 169758857 OLBCFLRQZHYCQA-HSZRJFAPSA-N 496.970 4.746 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 245324870 BGTOLEVKKWBDTR-BHIFYINESA-N 468.431 4.945 0 50 JJAA O=S(=O)(CC[C@H]1[C@@H]2C=C[C@@H]3[C@@H](CCS(=O)(=O)c4ccccc4)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23)c1ccccc1 247319981 LJZXJWOHIWWCJK-BFLRPILYSA-N 494.678 4.811 0 50 JJAA O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857702441 BJZGUEMJIOWSCA-VWLOTQADSA-N 473.621 4.574 0 50 JJAA O=C1CN(C(=O)CN(Cc2ccc(-c3ccccc3C(F)(F)F)o2)C2CC2)c2ccccc2N1 1875342363 ODDXJASKMGZDLY-UHFFFAOYSA-N 469.463 4.915 0 50 JJAA CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 1145220 XRWATFYRKYSFME-XXBNENTESA-N 479.650 4.703 0 50 JJAA CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1187756 MMJMSSSINRWYDT-SFHVURJKSA-N 488.824 4.584 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccco1 1232120 NSAGZFVKBVGXAK-GFCCVEGCSA-N 461.585 4.999 0 50 JJAA O=C(CSc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)Nc1ccccc1F 2999111 WHJHMVHSGBHFSD-UHFFFAOYSA-N 457.339 4.967 0 50 JJAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)cc(=O)c2c1 8612334 LMDHCRIJZJLTOY-UHFFFAOYSA-N 473.554 4.619 0 50 JJAA CCc1nc2cc(C(=O)NCc3cc4ccccc4[nH]3)cc(NC(=O)c3ccccc3OC)c2n1C 11840566 RWPKHKNOLGVVBB-UHFFFAOYSA-N 481.556 4.808 0 50 JJAA Cc1cc(=O)c(C(=O)NCCc2ccncc2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 12149745 OABJIUKFKSHZOZ-XMMPIXPASA-N 473.623 4.964 0 50 JJAA CCCCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 13949376 ANBRYVFVSBKOQB-RTBURBONSA-N 464.653 4.782 0 50 JJAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(O)cc2)CC1 14994091 WBJVNQROISPNDF-MUUNZHRXSA-N 455.602 4.915 0 50 JJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 16212808 ZFGWBPVLKJBYHW-AWEZNQCLSA-N 457.379 4.574 0 50 JJAA CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 16447397 YHTFKSHQMXLLMT-UHFFFAOYSA-N 472.614 4.539 0 50 JJAA CCOc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(CN2CCc4ccccc4C2)c2ccccc23)cc1 19831018 SPFZXYOEKKUHOV-WRONEBCDSA-N 499.636 4.769 0 50 JJAA CCc1nnc(O)c(CNC(=O)c2cc(Cl)nc(Oc3ccc(Br)cc3)c2)c1CC 1875359440 DDEABDPVJYSEON-UHFFFAOYSA-N 491.773 4.840 0 50 JJAA O=C(Cc1csc(-c2ccc3c(c2)OCCO3)n1)OCc1csc(-c2ccccc2)n1 2325702840 KERRFXMVJRPBEZ-UHFFFAOYSA-N 450.541 4.991 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccccc2)c1C 637785 AASXTOUNDFHNFJ-UHFFFAOYSA-N 452.532 4.811 0 50 JJAA CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(OC)c2)c1C 647583 YUGNAVJVLYMGTB-UHFFFAOYSA-N 452.532 4.675 0 50 JJAA Cc1cc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)ccc1Br 1174403 RJVAORHRSVDGFG-UHFFFAOYSA-N 473.392 4.976 0 50 JJAA CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 1770130 XOUSMQJTOSPCMF-CQSZACIVSA-N 496.434 4.960 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1OC 2879880 OCQFYXPOCTYJTL-UHFFFAOYSA-N 478.929 4.574 0 50 JJAA CC(C)(C)OC(=O)N[C@@H](C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4284385 VJLMKRMQAHWPID-HXOBKFHXSA-N 480.561 4.768 0 50 JJAA O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1 9117907 OSTARNDTDVKCCZ-WJOKGBTCSA-N 477.413 4.998 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)cc1 10373409 PFAHZWNXHODFBN-UHFFFAOYSA-N 482.627 4.886 0 50 JJAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)c2cccc(-c4cccc(F)c4)c2)CC3)n1 11982263 FBACGOWUVPJFBK-VWLOTQADSA-N 457.549 4.755 0 50 JJAA CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(SC)cc2OC)CC1 12413567 KQQOTGQJVZMDDK-UHFFFAOYSA-N 463.987 4.601 0 50 JJAA COc1ccc(CC(=O)NC[C@H]2Cc3c(F)ccc(-c4ccc(C(=O)C5CC5)cc4)c3O2)cc1OC 14882283 DBVNCAZDEYFBKZ-OAQYLSRUSA-N 489.543 4.765 0 50 JJAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 16448117 GSNUKPLBTMXJEZ-UHFFFAOYSA-N 472.950 4.797 0 50 JJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@@H](CO)C1)C(=O)CC1CCCC1 19112795 NODWWWCYWADTJZ-HXUWFJFHSA-N 474.045 4.652 0 50 JJAA c1ccc(C[Sn](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1 169818328 FWBKKPCVVQOOLM-UHFFFAOYSA-N 455.189 4.813 0 50 JJAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cccc(-c2nccs2)c1 1875287946 HDNLSRSVCDJPPL-QGZVFWFLSA-N 482.573 4.924 0 50 JJAA CN(C)C(=O)NCCc1ccc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 1875341772 HFDKDEOZPBMMQP-YUOVDFJASA-N 462.432 4.563 0 50 JJAA CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccco3)ncn2c1C(=O)c1ccc(Cl)cc1 633120 LXEVYKAROHKCOQ-UHFFFAOYSA-N 466.877 4.832 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)c1 797260 PLPQYTBZFWBLKG-UHFFFAOYSA-N 486.977 4.842 0 50 JJAA Cc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c3ccccc23)cc1 1115540 VKGQDPCYLOLAMK-UHFFFAOYSA-N 479.005 4.770 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1 1160218 CDSJYTQOFPYUNR-MHZLTWQESA-N 494.551 4.919 0 50 JJAA COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(C[C@H]4COc5ccccc5O4)n3)s2)cc1 12100288 ZPBFEPHPSPKZQH-IBGZPJMESA-N 476.558 4.554 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)sc(C)c1C 12249596 ORSXPKSONJXIJV-UHFFFAOYSA-N 481.983 4.888 0 50 JJAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1csc(Cc2ccccc2)n1 12582837 YGBFXAWIYYNRPM-UHFFFAOYSA-N 451.611 4.900 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCCc3ccccc3)cnc2n1C 14535897 OIAXPMKKZDLJIR-UHFFFAOYSA-N 456.546 4.586 0 50 JJAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 15071539 QGADNIRAWRSIOO-LJAQVGFWSA-N 479.628 4.863 0 50 JJAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)c(Cl)cc1OC1CCCC1 16448239 UXDOLSMDJNKHSQ-JOCHJYFZSA-N 455.942 4.937 0 50 JJAA Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606171 DMRCFFKDYDUXHW-INIZCTEOSA-N 460.485 4.664 0 50 JJAA CC(=O)OC[C@@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612502 SZFAWVIPSFYGQF-ISCPQASLSA-N 460.611 4.992 0 50 JJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1 824692152 XMFWJUUZMIKTNK-UHFFFAOYSA-N 486.524 4.761 0 50 JJAA biogenic COCCn1c(C(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)cc2cc(Cl)ccc21 1775968412 FOJSIAVWYKMLOM-LBZQVFOQSA-N 480.008 4.886 0 50 JJAA NC(=O)[C@H](NCC1(Sc2ccc(Br)cc2)CC1)c1cccc(Br)c1 2325828316 DJIXLTLXPWTYHB-MRXNPFEDSA-N 470.230 4.653 0 50 JJAA COc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 719272 REYZTQQQVDKICR-UHFFFAOYSA-N 469.559 4.926 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc(Br)c2)NC(=S)N1 799818 PUPLTIGXPZWYDI-INIZCTEOSA-N 481.213 4.643 0 50 JJAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(OC)c(OC)c1 947887 ZIRFMQRHWOXLCO-UHFFFAOYSA-N 471.531 4.879 0 50 JJAA C[C@@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 1063427 UZWUKPQGQJBLIA-GKVSMKOHSA-N 464.359 4.745 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccccc2C)cc1 1219741 UYWZRAMXSUOIGV-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA Cc1ccsc1CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 1442563 ZWUHCSBUQLUJPV-HXUWFJFHSA-N 485.581 4.908 0 50 JJAA CCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)cn1 2769975 SNBNWTFLXHRXEC-VZUCSPMQSA-N 470.367 4.583 0 50 JJAA CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)n1C 2841102 XHSLLZUKSKOFMN-CYBMUJFWSA-N 492.432 4.906 0 50 JJAA CCCCc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 2858668 XQFDEONMFYUQTD-UHFFFAOYSA-N 482.602 4.880 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@H]2C(=O)Nc1ccc(SC)cc1 11782308 GWXRDQNDNHCOMQ-FQEVSTJZSA-N 456.608 4.675 0 50 JJAA Cc1cc(C)n(Cc2ccc(C(=O)NC[C@H]3Cc4cc(-c5ncccc5C)ccc4O3)cc2)n1 11995727 UJUMSDOMLFXZSF-RUZDIDTESA-N 452.558 4.652 0 50 JJAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)CC[C@@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)c2)n1 12184767 CKMDKNVWXSQUMN-HHHXNRCGSA-N 479.024 4.773 0 50 JJAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 12451094 QQBKUCGLMKYYKE-UHFFFAOYSA-N 493.526 4.520 0 50 JJAA CCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)CC2)cc1 15068166 FYPVESFOLPPHDX-UHFFFAOYSA-N 490.003 4.857 0 50 JJAA CN(c1ccccc1)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 16399532 QMPAKGLCPVJSLQ-UHFFFAOYSA-N 461.591 4.695 0 50 JJAA CC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O 16661440 WCYZWRACJWTBKL-QFIPXVFZSA-N 452.942 4.729 0 50 JJAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1Cl 19885983 YLQROOTYQHGHNZ-UHFFFAOYSA-N 482.924 4.612 0 50 JJAA Cc1cccc(C)c1N1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1 20294566 CEKYMXLCRNPJCV-RUZDIDTESA-N 479.020 4.750 0 50 JJAA C[Si](C)(C)/C=C/C[C@@]12C[C@H]3[C@H]4[C@H]5[C@H]6C[C@]7(C/C=C/[Si](C)(C)C)OC(=O)[C@@]3([C@@H]57)[C@@]6(C(=O)O1)[C@H]42 247494613 CMWZPJNUCPDODU-JNVAKFDCSA-N 468.742 4.743 0 50 JJAA COCCn1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 252515672 MMKFPFAKOUNXJZ-KZXHITELSA-N 461.650 4.642 0 50 JJAA biogenic O=C(c1cnc2ccccn2c1=O)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 299791571 DRXOJOOOIMULDQ-UHFFFAOYSA-N 494.526 4.650 0 50 JJAA Cc1ccc(-n2nc(C(=O)N3CCC([C@H]4C(=O)Nc5ccccc54)CC3)c3c2CCCC3)cc1 1338726396 OGPNITDUHFYPIS-RUZDIDTESA-N 454.574 4.648 0 50 JJAA CN(c1ccc(OC(=O)c2ccc3c(c2)NC(=O)NC3)cc1)S(=O)(=O)c1ccc2ccccc2c1 1875346287 YYHPPIDXRAPPAC-UHFFFAOYSA-N 487.537 4.519 0 50 JJAA O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Br)cc2)o1 1066748 KBXJEYNGOOBILQ-UHFFFAOYSA-N 469.316 4.942 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 1076628 LBRODINFNDWFAJ-UHFFFAOYSA-N 490.931 4.715 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Br)cc1 1141476 BPRZKZWJMMPCGV-UHFFFAOYSA-N 459.365 4.521 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1F 1162108 IQWUTMIOBNPVFT-UHFFFAOYSA-N 487.366 4.689 0 50 JJAA CC(C)c1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1173193 LAFUCPYRBXZTJE-UHFFFAOYSA-N 456.995 4.975 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccccc1 1187884 QABRCIYIKQPQQD-AWEZNQCLSA-N 481.630 4.862 0 50 JJAA Fc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(-c4nc5c6ccccc6ncn5n4)cc3N2)cc1 2806958 DDJCOXZOAACNBJ-WMZOPIPTSA-N 453.403 4.940 0 50 JJAA O=C(Nc1ccc2nccnc2c1)[C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1cc(F)ccc1F 11913555 OCQAXRRKNVXCHO-XXBNENTESA-N 477.540 4.677 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H](C)C3CCCCC3)cnc21 14541400 QNBWYUUGDWODDS-INIZCTEOSA-N 468.554 4.695 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccc3nccnc23)n1C[C@H]1CCCO1 14988097 ONINJGXZCMUFMG-JOCHJYFZSA-N 474.634 4.633 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4csc(SC)n4)c(C)o3)cc2)o1 15070766 PVZSEFHOLNCGBX-UHFFFAOYSA-N 498.586 4.750 0 50 JJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl)N1CCN(Cc2ccccc2)CC1 15659571 UCDWBAJPVBQODY-UHFFFAOYSA-N 489.885 4.620 0 50 JJAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 16382951 RKTNIXJVIKPGHG-HSZRJFAPSA-N 495.576 4.734 0 50 JJAA Cc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(C)cc4)c(=O)n3n2)cc1 38203165 AONWECXGPITGPH-LFVJCYFKSA-N 475.577 4.835 0 50 JJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1cc(C)c(OC)cc1C 55576228 GIHBWTHFQJQUEJ-FTJBHMTQSA-N 490.575 4.664 0 50 JJAA O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Br)cc1 100313957 ULTBNUSCQKJVTF-HNNXBMFYSA-N 488.190 4.760 0 50 JJAA Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4ccccc4OC(=O)[C@]32C(=O)c2cc3ccccc3oc2=O)cc1 230044633 ZPGKJIIPNNKDFQ-WTWMYVDVSA-N 464.473 4.876 0 50 JJAA CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 249857461 MJSHVHLADKXCML-RQNOJGIXSA-N 476.669 4.534 0 50 JJAA in-vitro CCN(CC)C(=O)CCc1nc(-c2cccc(OCc3ccccc3)n2)nn1-c1cccc(OC)c1 1875347359 MBUADAQGAOPNLI-UHFFFAOYSA-N 485.588 4.718 0 50 JJAA C=CC(=O)N(Cc1cccc(Cl)c1)[C@H](C(=O)NCCc1cccc(F)c1)c1cnccc1C 1875387492 KDYIZRYIYCWRRO-VWLOTQADSA-N 465.956 4.797 0 50 JJAA CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc12 936471 DUJLMOOQODPCFX-UHFFFAOYSA-N 464.509 4.768 0 50 JJAA CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC 1150950 GFSSQXZEQFSABY-FYJGNVAPSA-N 454.548 4.776 0 50 JJAA COc1cc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc(OC)c1OC 1164004 XISFJMLJFLQHRC-UHFFFAOYSA-N 467.349 4.510 0 50 JJAA NC(=O)c1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1 1833782 AVSDSUVBTWYUAO-UHFFFAOYSA-N 466.613 4.813 0 50 JJAA CCCCCOC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O 2079061 TWXDWBYNMMNGBF-UHFFFAOYSA-N 499.519 4.874 0 50 JJAA COC(=O)Cc1c(C)c2cc(Cl)c(OCc3cccc(Br)c3)cc2oc1=O 2445647 PZXHMWAOILRUKD-UHFFFAOYSA-N 451.700 4.812 0 50 JJAA Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1Br 2731258 KVFIPNZREBXLHY-UHFFFAOYSA-N 478.807 4.804 0 50 JJAA Cc1nn(Cc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c(C)c1Br 2800582 QFCVMAZKOQQPLC-UHFFFAOYSA-N 499.376 4.754 0 50 JJAA O=C(Nc1ccc(Cc2ccncc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 6143300 JIVUSPSQMAIQIU-SANMLTNESA-N 471.582 4.617 0 50 JJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 9380005 NXAPHAQDFABAMA-XMMPIXPASA-N 460.534 4.519 0 50 JJAA O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 9933439 CPMJLCLHUKZVRN-UHFFFAOYSA-N 450.538 4.870 0 50 JJAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OC[C@@H]3CCCO3)cc2)Cc2cccnc2)cc1 11785842 HJEWHVPRVNRLJM-ZOYLIWTNSA-N 458.558 4.890 0 50 JJAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3ccc(CN4CCCCC4)cc3)O2)CC1 11841417 ZFXTVPGILYUKMU-HHHXNRCGSA-N 491.676 4.625 0 50 JJAA CCn1cc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c(C)n1 11911178 HKXWAKOIJFGUOE-UHFFFAOYSA-N 474.649 4.787 0 50 JJAA Cc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)o1 12038186 CVOQSVXFJJGGRV-QHCPKHFHSA-N 452.624 4.879 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N[C@@H](C)c3cccs3)c21 12243205 WESFBQZSYQARDH-INIZCTEOSA-N 454.596 4.754 0 50 JJAA O=C1CCCc2c1cc(C(=O)Nc1ccc(OC(F)(F)Cl)cc1)c(=O)n2-c1ccccc1 12377131 RMKWPTVOHVIHOT-UHFFFAOYSA-N 458.848 4.777 0 50 JJAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@@H](C)Cc3ccsc3)CC2)cc1 14985175 ZZZVLFQEJYHFJA-QFIPXVFZSA-N 491.701 4.848 0 50 JJAA CCOc1cc([C@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)ccc1OC 20507024 MKVCNJITJRDTOE-IGKIAQTJSA-N 478.614 4.705 0 50 JJAA COCCC(=O)Nc1cc(C(=O)N2CCC[C@@H]2c2nccs2)cc2nc(-c3ccccc3)n(C)c12 20599579 CAKHEJJORPBADG-OAQYLSRUSA-N 489.601 4.649 0 50 JJAA CCCCc1ccc(-c2csc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@H]4CC[C@H]3O4)c2C(=O)OCC)cc1 138708835 CXNJPTWSJVTPCZ-RMVXJAJNSA-N 471.575 4.751 0 50 JJAA Cc1ccc2oc(-c3ccc(NC(=O)N[C@@H](Cc4ccc(F)cc4)C(=O)O)c(F)c3)nc2c1 1875345309 VZOXJDCKNJDUTK-FQEVSTJZSA-N 451.429 4.899 0 50 JJAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccc(=O)n(-c2ccccc2)n1 2325825638 YAGWYGFOCSEXLW-VWLOTQADSA-N 492.362 4.994 0 50 JJAA O=C(N[C@@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1 2325862343 QPJBKSRPNAHJSP-VWLOTQADSA-N 471.948 4.592 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccc2ccccc12 661439 XTWVWELWPIYWQR-UHFFFAOYSA-N 494.620 4.929 0 50 JJAA O=C(NCc1cccs1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 707200 GOJVUAZHWXMVMO-UHFFFAOYSA-N 471.258 4.762 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)n2C)cc1 1145558 PTVKZRKNHDLFCE-UHFFFAOYSA-N 471.995 4.998 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1Br 1148419 GPNRENNZYKFXSA-UHFFFAOYSA-N 485.709 4.526 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 1172498 BFOMWVVUONSAPQ-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA COc1cccc(C(=O)NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c1 1429388 LAQSLGBTMIGDFE-UHFFFAOYSA-N 472.345 4.880 0 50 JJAA CCOC(=O)C[C@H](NC(=O)OCc1ccc(CC)cc1Br)c1ccc(OC)cc1 3626806 PBRPWKZBQUYKLD-FQEVSTJZSA-N 464.356 4.941 0 50 JJAA COCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccc(OC)cc3)n2C)o1 11971157 ZESOFCUNXHPTNX-QFIPXVFZSA-N 492.601 4.569 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 12244077 QXPHPUHSRSMHQB-NDEPHWFRSA-N 493.611 4.503 0 50 JJAA COc1ncccc1C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12338023 BZKCPPGMESWYIN-QFIPXVFZSA-N 481.593 4.527 0 50 JJAA C[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCCN(C)C 14879330 MJOLEKBPBPXRPG-FQEVSTJZSA-N 451.636 4.665 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2F)C4)cs1 14884499 NDDNSDJMAGQKQZ-YOEHRIQHSA-N 468.623 4.661 0 50 JJAA C[C@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 14984862 SGQSWENLONFVHQ-KQQLFIIESA-N 455.961 4.628 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C 15003949 ZLKZWAOBMAZCCK-HNNXBMFYSA-N 481.553 4.580 0 50 JJAA CCOc1ccccc1N(CC(=O)NCCSCc1ccccc1C)S(=O)(=O)c1ccccc1 16213779 OGSXPJYMNSHONZ-UHFFFAOYSA-N 498.670 4.639 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@@H](N(C(=O)c3ccco3)c3ccc(OCCC)cc3)C2=O)cc1 101138289 ZNQFHBJZJVSAPN-HSZRJFAPSA-N 476.529 4.836 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 137668794 BVVWUAPNOGNLQI-YTFSRNRJSA-N 493.357 4.817 0 50 JJAA COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253413981 WDFMQHNQYIRVIB-IBGZPJMESA-N 480.948 4.640 0 50 JJAA biogenic O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 485677583 LVJZGDHNMWHDTP-IBGZPJMESA-N 475.504 4.632 0 50 JJAA Cc1cccc(-c2cccc(C(=O)N3CCNC(=O)[C@H]3c3ccc(OC(F)(F)F)cc3)c2)c1 1269082663 PCOOLQXNFPWZCD-JOCHJYFZSA-N 454.448 4.874 0 50 JJAA CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)s2)CC1 1875343857 WUVKUPYPQNYSBA-LXGFQCHUSA-N 450.670 4.503 0 50 JJAA COC(=O)[C@@H]1c2ccccc2C[C@H]1NC(=O)[C@H](Oc1ccc(Br)cc1)c1ccccc1 2325861879 BEYJCZYFZWGXOB-DNVJHFABSA-N 480.358 4.567 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)sc2c1CCCC2 951880 OAVHFCPIAQYVRT-UHFFFAOYSA-N 493.610 4.881 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1F 1060020 KXILPWNJXJRMER-MRXNPFEDSA-N 469.586 4.782 0 50 JJAA Cc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 1169197 VMGFFLIEWJURRD-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3cc(C)ccc3n2)c1 2868178 CBHUAOUSUWVSMA-UHFFFAOYSA-N 456.498 4.886 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cccc(OC)c1OCc1ccccc1 2874136 IHUIRVDQVSQIFL-XMMPIXPASA-N 458.514 4.603 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 4144334 MPMCDMABJOFCCS-MZKRTTBSSA-N 474.410 4.722 0 50 JJAA O=C(/C=C/c1cccc(F)c1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1 11840624 YLGNWRVQYQMEDH-CNYDCXOLSA-N 460.471 4.897 0 50 JJAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3ccc(CN4CCCCC4)s3)CC2)N1 11882316 NOYDDNFOEXVFMN-MUUNZHRXSA-N 494.705 4.547 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@@H](C)O)c4)c3N2)cc1OC 12383757 GXYUYUIGJVFVCE-MPKWNAGQSA-N 490.482 4.866 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccncc2)CC1 14883469 YOYHJEZLXGNWBL-MXINKLCTSA-N 457.574 4.618 0 50 JJAA CO[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1)c1ccccc1 14958348 SPBXWFCKFFRPLH-RRPNLBNLSA-N 474.601 4.898 0 50 JJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c1 16215371 QJCZTSRSXLUPKE-UHFFFAOYSA-N 461.927 4.802 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1C 16393660 QXRZXLHLGJUPEY-UHFFFAOYSA-N 494.613 4.622 0 50 JJAA CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)[C@](O)(C(F)(F)F)C1 36008081 REFPUEIFRXQLPG-HACGYAERSA-N 495.811 4.670 0 50 JJAA CC(C)c1ccc([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1 263618122 RIUHXVFJFMEPHJ-JOCHJYFZSA-N 452.352 4.783 0 50 JJAA CCS(=O)(=O)c1ccccc1Oc1ccc(NC(=O)NC[C@@H](c2cccc(OC)c2)N(C)C)cc1 1875324799 BNAFDEKSCBABLN-QHCPKHFHSA-N 497.617 4.706 0 50 JJAA COc1cccc(NC(=O)[C@@H](OC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2)c1 1875340741 PJYFDYAPCCQIJS-QHCPKHFHSA-N 476.920 4.775 0 50 JJAA C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)C1 2325849910 FIQOSQTZTGXYSM-HTAPYJJXSA-N 463.969 4.944 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)N2CCCCC2)c1C 710679 HRCHJSBVHSAHMC-UHFFFAOYSA-N 464.971 4.530 0 50 JJAA CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 2853333 CJLVCQJNDOKTLM-UHFFFAOYSA-N 450.560 4.579 0 50 JJAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccccc1I 2979951 ONQLRASZOGQPQY-UHFFFAOYSA-N 458.324 4.670 0 50 JJAA O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 8405079 NHMXHZVMJJGVRY-UHFFFAOYSA-N 487.471 4.540 0 50 JJAA CN(C(=O)CSc1nc2ccccc2n1CC(=O)N(C)C1CCCCC1)c1ccc(F)cc1 8608900 VWHSBLNCZQAJDK-UHFFFAOYSA-N 468.598 4.722 0 50 JJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccc(F)cc2F)CC1 12167806 WCSYFJXRRWPCLP-OKHPUOTASA-N 476.514 4.975 0 50 JJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC)c(O)c1 12371156 WHPPEBOTYKMWQU-UHFFFAOYSA-N 481.589 4.520 0 50 JJAA Cc1cc(C(=O)N2c3cc(C)nn3[C@H](C(F)F)C[C@H]2C)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641336 IHZXLVNBVWPRCS-CJNGLKHVSA-N 481.459 4.677 0 50 JJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccccc2C)CC3)cc1 14532796 JSAVXFBKWVCVHE-UHFFFAOYSA-N 463.622 4.501 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)c(OCC)c(OCC)c1 15016349 PIWNAOOKRGTFAD-HXUWFJFHSA-N 489.366 4.575 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 19800358 WBNHYUSQTQJKTG-MRXNPFEDSA-N 474.797 4.798 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)cc1 100833315 KBTZJIFIWCYOIG-ZMSDIMECSA-N 476.501 4.559 0 50 JJAA C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCC[C@H]1c1cccs1 239433480 XTHPXXPQOUVBTB-JXFKEZNVSA-N 482.071 4.740 0 50 JJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3ccncc3)ccc2c1 1848443325 HMCSHQGLSMEJMR-UHFFFAOYSA-N 454.482 4.777 0 50 JJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CN4CCCC4)C3)c12 1875318130 NFCMYHYOMMWCEM-MRXNPFEDSA-N 458.484 4.775 0 50 JJAA CN(c1ccccc1)c1ccnc(NC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 2325840094 OSJGFRIDWHYSMO-UHFFFAOYSA-N 455.484 4.980 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)c(Br)c3n2)cc1 825529 AHLLDRLBEUYTHZ-UHFFFAOYSA-N 483.288 4.812 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 1158302 YCVPPZWHSAYRQQ-UHFFFAOYSA-N 457.559 4.683 0 50 JJAA O=C1c2ccccc2C(=O)N1[C@H](Cc1ccccc1)c1nc2c3c4c(sc3ncn2n1)CCCC4 2876422 LTYPJYIJSGZJRE-HXUWFJFHSA-N 479.565 4.798 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(C)cc1)C[C@H]2C(F)(F)F 2946905 ZVVARXDCHRKJJZ-SJORKVTESA-N 471.955 4.967 0 50 JJAA COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccccc2Cl)cc1OC 3037506 DYPWNLSLDQHLDE-DEOSSOPVSA-N 456.970 4.602 0 50 JJAA CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2CC)cc1 9261864 VCWIUEFDOOPWEQ-UHFFFAOYSA-N 481.622 4.732 0 50 JJAA CCN(Cc1ccccc1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 11788019 NEJIOIKHGROEQS-DEOSSOPVSA-N 493.648 4.532 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)N(C)C(=O)C2CC2)c1 12149748 JSIRHESALFDGFW-UBWSJTQOSA-N 464.581 4.724 0 50 JJAA Cc1cc(=O)c(C(=O)NC(C)(C)CO)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 12332886 DPYYFNNBQKMXTM-OAQYLSRUSA-N 486.996 4.829 0 50 JJAA CN(Cc1ccc2nsnc2c1)C(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14888182 DUIYYEUDTWEEEV-MUUNZHRXSA-N 484.625 4.988 0 50 JJAA CCc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 16275776 SEIRYMXDYSUMRY-UHFFFAOYSA-N 474.623 4.537 0 50 JJAA Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(C)cc32)cc1 22033748 NFZNAVOQMKVGDN-DVECYGJZSA-N 453.542 4.878 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)NCc1nc3c(s1)CCCC3)C[C@@H](c1ccsc1)O2 39356358 CVROIUKBZSTYAH-NRFANRHFSA-N 453.633 4.644 0 50 JJAA CCCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2ccsc2)C3)CC1 64006505 PPJRPPQEEJWYQF-XMMPIXPASA-N 479.671 4.765 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)sc(C)c1C 238901389 LWPNXNWVCGBEOG-YPAWHYETSA-N 476.554 4.593 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2Cl)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247855089 TUYYPGHVGKIJBK-BTKWVRSESA-N 495.362 4.512 0 50 JJAA Cc1nc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)nn1-c1ccc(OC(F)F)cc1 261490657 UAPXEUQRAUUOIN-UHFFFAOYSA-N 480.349 4.555 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCc2ccncc2)cc1F 1775965087 CJBNESORPSHWSQ-FCHUYYIVSA-N 456.521 4.892 0 50 JJAA COc1cc(NC(=O)C2CCCC2)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1OC 2325702006 AJMOZUGYCHSCGF-UHFFFAOYSA-N 453.535 4.797 0 50 JJAA O=C(O)[C@H](CNC(=O)C1(Sc2ccc(Br)cc2)CC1)Cc1ccc(Cl)cc1 2325877158 KZGNBTVYISVWRP-AWEZNQCLSA-N 468.800 4.787 0 50 JJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccnc3)o2)cc1 2332237292 DFNXYCMPAJEPKB-JOCHJYFZSA-N 471.542 4.610 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1 796707 KVPYSVPPDKPJRM-HXUWFJFHSA-N 450.560 4.827 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)sc(C)c1C 956565 SKVFQORQEBFFDQ-UHFFFAOYSA-N 485.562 4.758 0 50 JJAA COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)c(OC)c1 996029 JWONMIHHVMIHDV-UHFFFAOYSA-N 494.551 4.969 0 50 JJAA Cc1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)ccc1Br 1057129 GJYGJUBMPFCZML-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1171564 XVNAIWMVVQUGIZ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)cc3n2)cc1OC 2884760 NXEXQKSWXAWYQX-UHFFFAOYSA-N 470.451 4.705 0 50 JJAA CCCC[C@H](C(=O)OCC(=O)c1ccc(C)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2998488 BYQMLTUCCASNHY-LJQANCHMSA-N 462.329 4.883 0 50 JJAA O=C(NCc1cnc2ccccc2c1)c1ccc(CN2CCC[C@@H](c3ccccc3)CC2)[nH]c1=O 12182313 WZPWABAXAULNMF-HSZRJFAPSA-N 466.585 4.623 0 50 JJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 14272777 XTNGWDOPIDMLEM-UHFFFAOYSA-N 457.534 4.599 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cccc(O)c3)cnc2n1CCc1ccccn1 14539589 KZYXQMNFPNJUQQ-UHFFFAOYSA-N 499.571 4.517 0 50 JJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)c1 14889423 FINFSQYUSNBNKW-HSZRJFAPSA-N 454.574 4.907 0 50 JJAA CCC(=O)Nc1cc(C(=O)N(C)Cc2n[nH]c3c2CCCCC3)c2c(c1)nc(Cc1ccccc1)n2C 14989846 MYKYMFNNIZZCCX-UHFFFAOYSA-N 498.631 4.777 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CC[C@@](O)(c4ccccc4)[C@H]4CCCC[C@@H]43)CC2)nc2ccccc12 14996326 JOTRIIDHDGZGNY-OGXMWTIWSA-N 484.644 4.834 0 50 JJAA COC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)sc(C)c1C 20614276 HMIPCHVTWZSFDK-UHFFFAOYSA-N 466.485 4.740 0 50 JJAA Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1 20616215 UPMIVHODUYQPTL-UHFFFAOYSA-N 457.933 4.621 0 50 JJAA CCCOC(=O)N[C@H](O[C@@H](NC(=O)OCCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 25631009 HQLKAFIOCDNOON-HTQZYQBOSA-N 483.003 4.668 0 50 JJAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 136580723 HYPKAIDGEUIXKD-ILRDRHFLSA-N 457.548 4.676 0 50 JJAA COc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4CCN3[C@H]2c2ccccc2)c2cccnc12 245238506 RVTXMPJKIFIWIC-YIXXDRMTSA-N 471.582 4.546 0 50 JJAA CCn1c2ccccc2c2cc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)ccc21 249680041 ADTTWUFQVCWSED-ZRCGQRJVSA-N 487.503 4.980 0 50 JJAA BrC1(Br)[C@@H]2[C@@H]1[C@@H]1[C@H]3[C@@H]([C@@H]4C=C[C@@H]2[C@@H]14)C3(Br)Br 254493381 OSXFFQOPSRWACT-IWQKOTHZSA-N 473.828 4.512 0 50 JJAA COC(=O)COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409413367 BLHKIZXISFTFLX-XMMPIXPASA-N 473.529 4.624 0 50 JJAA O=C(Nc1ccccc1F)Nc1cccc2c1CCN(S(=O)(=O)c1cccc3scnc13)C2 1875333647 FVMMGBNDCITINP-UHFFFAOYSA-N 482.562 4.826 0 50 JJAA O=C1CC[C@@H](c2noc(CCCc3ccc4c(c3)-c3ccccc3C4)n2)CN1CC1CCOCC1 2325757646 BCXULMAOGZYPAG-XMMPIXPASA-N 471.601 4.949 0 50 JJAA COc1cc(OC)c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Br 752283 JFYYNJWRHWXRID-UHFFFAOYSA-N 459.306 4.807 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)sc(C)c1C 1135876 RZLZJCLNNGSWFA-UHFFFAOYSA-N 472.588 4.619 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 1146646 MOBYJOHKZAVJHG-ZKKFKWFVSA-N 491.328 4.862 0 50 JJAA O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl 1149856 SWWOKFOKCNAEDR-UHFFFAOYSA-N 464.308 4.531 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 1164505 GEPIAPNGNIEGBZ-UHFFFAOYSA-N 484.188 4.573 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc(OC)c1OC 2980930 UHDHYSRZWHUJOP-UHFFFAOYSA-N 463.515 4.647 0 50 JJAA CC[C@H](CCNC(=S)Nc1ccc(C(C)=O)cc1)NC(=S)Nc1ccc(C(C)=O)cc1 8892139 KUNBAPOSSSJHJH-LJQANCHMSA-N 456.637 4.534 0 50 JJAA Cc1cccc(-c2nc3cc4c(cc3cc2CN(CCN(C)C)C(=O)Cn2ccc(C)n2)CCC4)c1 12152441 PUIAUODFKVWTNK-UHFFFAOYSA-N 481.644 4.794 0 50 JJAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)C1 12452428 OTKPBDYIPPFYON-HXUWFJFHSA-N 488.588 4.819 0 50 JJAA CCc1nn(-c2ccccc2)c2c1-c1cc(OC)c(OC)cc1[C@@]1(N2)C(=O)Nc2ccccc21 13130649 NYDVTFYIJKDPEM-HHHXNRCGSA-N 452.514 4.740 0 50 JJAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14540966 PYVCOPOAQNTZLX-UHFFFAOYSA-N 474.605 4.715 0 50 JJAA COc1cccc(CCNc2ncnc3sc(C(=O)N[C@@H](C)c4nccs4)c(C)c23)c1 14952246 OCKQLOMKSBJXNP-AWEZNQCLSA-N 453.593 4.610 0 50 JJAA Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2I)c1 15240245 LEHWUQUUEVBVNC-CPNJWEJPSA-N 472.282 4.602 0 50 JJAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)c(C)cc1Cl 20344701 HNYUGFSRCSHARJ-IAGOWNOFSA-N 471.044 4.709 0 50 JJAA CCOc1cc([C@@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)ccc1OC 20507022 MKVCNJITJRDTOE-RPLLCQBOSA-N 478.614 4.705 0 50 JJAA COc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccc(F)cc1Cl 226336784 SDEXUTDOEAPRGN-GORDUTHDSA-N 462.642 4.769 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 239358365 NCVJUURNGMHNGL-TZRRMPRUSA-N 460.555 4.858 0 50 JJAA COc1ccc(C[C@H]2CCCCN2C(=O)CSc2nncn2-c2ccc(C)c(C)c2)cc1 1452946469 ZFCWHRMTRWHGMI-OAQYLSRUSA-N 450.608 4.609 0 50 JJAA C=CC(=O)Nc1ccc(O)c(C(=O)NCc2ccc(Nc3cc(C(F)(F)F)ccn3)cc2)c1 1875371793 MGZKKYVIXFGRTE-UHFFFAOYSA-N 456.424 4.604 0 50 JJAA NC[C@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1ccc2ccccc2c1 2325850017 JKIRDFHFEKEDMK-QFIPXVFZSA-N 459.937 4.962 0 50 JJAA CC(C)[C@H](CC(=O)N[C@H](CNC(=O)c1cnc2sccn12)c1ccccc1F)c1ccccc1 2325877228 MUJAMMPDHYFTAZ-RBBKRZOGSA-N 478.593 4.952 0 50 JJAA CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 1166089 LKFCCUWZSFWLOA-WQRHYEAKSA-N 475.364 4.831 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1170419 ACPZSWFTSRQQGA-AWEZNQCLSA-N 455.169 4.892 0 50 JJAA CCN(CC)CCOC(=O)c1oc2c(Br)c(OC)c(Br)cc2c1C 2008646 WBZNPGMWRPBCQZ-UHFFFAOYSA-N 463.166 4.773 0 50 JJAA O=S(=O)(Oc1ccccc1)c1ccc2c(c1)Cc1cc(S(=O)(=O)Oc3ccccc3)ccc1-2 2066121 WSKZAOZZUFVAKS-UHFFFAOYSA-N 478.547 4.793 0 50 JJAA COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 2697237 NMMJSIMLYJQGHX-UHFFFAOYSA-N 457.486 4.595 0 50 JJAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 2984142 LWYRHQKSINRZJM-UHFFFAOYSA-N 474.751 4.860 0 50 JJAA O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1ccc(Br)cc1 3166093 GKCNNWAFPQHJIS-UHFFFAOYSA-N 469.158 4.992 0 50 JJAA COc1cccc(-n2c(CNC(=O)c3ccc(C)cc3)nnc2SCCc2ccccc2)c1 12035072 AJIJJVCBXPWTHC-UHFFFAOYSA-N 458.587 4.849 0 50 JJAA O=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12150392 KFIHINHGJOITFP-ATIYNZHBSA-N 478.552 4.752 0 50 JJAA c1cncc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)c1 14977436 CACYGGZPZHIYPA-QHCPKHFHSA-N 455.672 4.904 0 50 JJAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 15835865 HESXNGIWSKWBCS-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc(C)cc2)cc1 16382967 JZSBUASJNXRRSE-RUZDIDTESA-N 499.567 4.846 0 50 JJAA COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1COc1ccc2c(c1)OCO2 20617895 SFVSGKWDJKNAOB-UHFFFAOYSA-N 462.527 4.847 0 50 JJAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1 35999875 WCNYOIJCTJJGCG-JOCHJYFZSA-N 453.336 4.553 0 50 JJAA Cc1ccc(C(C)C)c(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239402984 RJKORBCHILAKRR-VLEUQEHQSA-N 469.581 4.688 0 50 JJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(C)cc3)C2)cc1 241171077 KEAGFMJQWBDHQK-DEOSSOPVSA-N 497.642 4.605 0 50 JJAA CCn1c(NC(=O)Cc2cc3nc[nH]c3cc2Br)nc2ccc(Br)cc21 2325839748 CZZNQXXVDPBDMW-UHFFFAOYSA-N 477.160 4.639 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@@H](c1ccccc1)c1nc[nH]n1 2325850029 JWRPEGPIUVXZCE-FQEVSTJZSA-N 480.450 4.987 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCc3ccccc3)cc2)cc1C 677087 ZNWJPVHKYGKNLY-UHFFFAOYSA-N 467.616 4.550 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 1101563 JGBPLHTYGSSWNI-QQNJPBSNSA-N 472.338 4.589 0 50 JJAA NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 1167641 NGLGZILJWPQXOP-UHFFFAOYSA-N 480.549 4.864 0 50 JJAA O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(c2ccccc2)CC1 1459799 HKQZOMIOCKQLLT-UHFFFAOYSA-N 451.526 4.635 0 50 JJAA O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCN(c2ccccc2)CC1 2860950 QYQYEMNAQPCSRS-UHFFFAOYSA-N 454.496 4.732 0 50 JJAA CCc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 2873899 GBABVWQFJKUYDB-UHFFFAOYSA-N 452.576 4.708 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(C)cc3)ccc2C)cc1 2879504 ALOCSDLDPLYPCB-UHFFFAOYSA-N 454.617 4.935 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Br)c3)cc2)cc1 2886430 RDZLUPLZAZDRRA-UHFFFAOYSA-N 475.364 4.576 0 50 JJAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 12133578 BPADUQXFWFOEIS-HHHXNRCGSA-N 498.631 4.824 0 50 JJAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NC3Cc4ccccc4C3)c21 12219236 GCCALWDBMFYWCV-VWLOTQADSA-N 486.616 4.841 0 50 JJAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2cc3ncccn3n2)cc1)Cc1cccs1 12279620 HNKFHUHXOFICNZ-QFIPXVFZSA-N 489.645 4.887 0 50 JJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(F)cc3)c(N3CCCC3)nc2c1 39515996 QHOOXTBURPNKRZ-DEOSSOPVSA-N 463.553 4.804 0 50 JJAA O=C(CSC(=S)N1CCN(c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1 43214989 SRMYTJMRKYVIOL-UHFFFAOYSA-N 461.656 4.733 0 50 JJAA CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 100049962 SEJNXSFNBBZTAT-VSOVPVGVSA-N 475.633 4.609 0 50 JJAA CC(C)(C)OC(=O)N([C@H](CC(N)=O)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1 213403608 SXFFRSIXKWRMBS-HSZRJFAPSA-N 474.557 4.544 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 247845252 CXWVTULAIIYZCI-BYXVQRNISA-N 495.025 4.768 0 50 JJAA COc1ccc(-c2csc(NC(=O)[C@H](Sc3nnc(N)s3)c3ccccc3)n2)cc1 252489196 JKEJEJQIJJKRJY-MRXNPFEDSA-N 455.590 4.725 0 50 JJAA COc1cccc(OC)c1[C@@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1ccccc1C 408525636 MJSHAGQGRKHNSE-NRFANRHFSA-N 450.560 4.861 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)NC[C@H]3CCC[C@@H]3c3ccccc3)CC2)cc1F 1470313025 VPNYGVCCBIOAHK-DNQXCXABSA-N 451.586 4.756 0 50 JJAA O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 1875305550 DXSMXHQXRIEHFZ-UHFFFAOYSA-N 454.523 4.657 0 50 JJAA Cc1cc(-c2cc(C(=O)N(C)Cc3ccc(Cn4ccnc4)cc3)c3c(C)noc3n2)c(C)o1 1875320864 XVWYFOJDRLYIEP-UHFFFAOYSA-N 455.518 4.925 0 50 JJAA Cc1cccc([C@H](C)C(=O)NCc2ccc3c(c2)CN(C(=O)[C@@H]2CC[C@@H]4[C@@H](C2)C4(F)F)C3)c1 2325853548 UITUFDMMADEJGN-ZCQFCAMWSA-N 452.545 4.939 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(OC)cc2)c(C(=O)OC(C)C)c1C 656596 INYRAXOOEGQUPN-SDNWHVSQSA-N 458.580 4.764 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2OC)sc(C(=O)Nc2ccccc2C)c1C 732039 UYBANHMAYGBVHF-UHFFFAOYSA-N 482.558 4.820 0 50 JJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1 1170365 APJBTQGHTBNPHE-UHFFFAOYSA-N 451.519 4.592 0 50 JJAA Cc1cc(C(F)F)n2ncc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)c2n1 2769751 ZEULYVVOCRWEBI-UHFFFAOYSA-N 451.264 4.779 0 50 JJAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cc(OC)c(OC)c(OC)c4)ccc23)cc1 2841934 VGBLVLYMAXGHHR-UHFFFAOYSA-N 476.481 4.756 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 8497997 BVKHHDSTZBCNBT-LRFXWKRNSA-N 464.348 4.925 0 50 JJAA CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 9260511 LZQUKEQTCDJOJH-LPYMAVHISA-N 490.487 4.595 0 50 JJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(SC)cc2)CC1)c1ccccc1 11816559 GGPWCWLEDYCUKU-DEOSSOPVSA-N 450.608 4.768 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cccnc2SC)O3)c1 12028105 IGPXFUAMXPNVPR-KRWDZBQOSA-N 470.978 4.875 0 50 JJAA Cc1ccccc1C[C@H](C1CCN(C(=O)CCCc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 12156761 XULVYKLIFPTKGI-MUUNZHRXSA-N 486.660 4.523 0 50 JJAA CC(C)c1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cnn1-c1nccc(-c2cccs2)n1 12190976 LGGNKIONAWZUTH-UHFFFAOYSA-N 476.581 4.616 0 50 JJAA CC(C)c1nc2cccnc2n1C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12241307 QYDFITGYFKPLAT-UHFFFAOYSA-N 452.502 4.599 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc4ccccc4o3)CC2)N(C)C(=O)C2CC2)c1 14976059 UKRCMPXQAZOAPL-DEOSSOPVSA-N 460.574 4.773 0 50 JJAA CC(C)Cn1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl 14981990 DUYZVWLNRLDIQX-INIZCTEOSA-N 451.036 4.701 0 50 JJAA CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(OC)cc5)oc4C)CC3)c2c1 20213208 UXFCPVALBAVPQK-UHFFFAOYSA-N 473.573 4.645 0 50 JJAA O=C(c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)N1CCN(Cc2ccco2)CC1 20615942 VREQZQYRBLZAJB-UHFFFAOYSA-N 460.481 4.657 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)ccc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 229992554 JSTRPIUJDBQWBQ-JIMJEQGWSA-N 488.540 4.544 0 50 JJAA Cn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)nnc1C(F)(F)F 253630058 NUKZCGSDTOUWNH-IBWGAGNYSA-N 491.495 4.935 0 50 JJAA O=C1c2ccccc2C(=O)N1Cc1cccc(C(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)c1 303226935 UGDSDSORBGHMNV-XMMPIXPASA-N 492.535 4.900 0 50 JJAA Cc1nn(CCC(=O)O)c(C)c1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 409415530 NUGHFLUQPLPMMU-LJQANCHMSA-N 460.509 4.591 0 50 JJAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1cc(=O)oc3cc4c(cc13)CCC4)=C2 824528327 XUARJNGCIYPMLY-UHFFFAOYSA-N 496.357 4.768 0 50 JJAA biogenic CCn1c(COc2ccc(Cl)cc2)nnc1N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1 1875320173 JUJZYBXTPPHSBE-FQEVSTJZSA-N 484.000 4.673 0 50 JJAA O=C(NC1CCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 714866 WOIVCGQJNUPPGV-ZBFHGGJFSA-N 457.294 4.978 0 50 JJAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccc(Cl)cc1Cl 1057648 AUXNEZPAPLSAJU-UHFFFAOYSA-N 485.433 4.608 0 50 JJAA CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 1145216 XRWATFYRKYSFME-WMZHIEFXSA-N 479.650 4.703 0 50 JJAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(Cl)ccc2C)cc1 1202115 MJQNCJLFGUUTQM-UHFFFAOYSA-N 472.994 4.529 0 50 JJAA CC(C)(C)c1ccc(S(=O)(=O)NCCSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 2171046 YVFQXKKIWALOOJ-UHFFFAOYSA-N 493.654 4.754 0 50 JJAA CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O 10007335 BKBKZWNIANKGBJ-UHFFFAOYSA-N 483.348 4.578 0 50 JJAA COc1ccccc1CCNc1ncnc2sc(C(=O)N[C@H](C)c3nccs3)c(C)c12 11980702 PKTAXWGEGSYSGJ-CQSZACIVSA-N 453.593 4.610 0 50 JJAA COc1cccc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1 12148996 TYGJFTHFYYXHJQ-UHFFFAOYSA-N 476.577 4.988 0 50 JJAA COc1ccc2cc([C@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NC(C)(C)C)c3=O)ccc2c1 12451123 QPYGLZQZARHBPG-KRWDZBQOSA-N 463.578 4.610 0 50 JJAA CN1C(=O)N(Cc2ccccc2)C2(CCN(CC(c3ccccc3)c3ccccc3)CC2)C1=O 14733691 BIQJXWNUGKYLHL-UHFFFAOYSA-N 453.586 4.747 0 50 JJAA CC1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)CC1 16399417 STWSFOAASXYLON-UHFFFAOYSA-N 464.587 4.933 0 50 JJAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(C)cc5)oc4C)CC3)c2c1 20177564 RJUGETROKGXJTP-UHFFFAOYSA-N 473.573 4.781 0 50 JJAA Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)nn2)n1 65363672 SKHNOWLDCQBBEB-UHFFFAOYSA-N 491.905 4.950 0 50 JJAA COc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c2ccccc2)cc1 245226363 SZKJQAFLGCAOTD-RGSZASNESA-N 495.531 4.932 0 50 JJAA CC1(C)OC(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)O1 247973503 UDHKJNCIAMPUNL-JXFKEZNVSA-N 459.464 4.837 0 50 JJAA Cc1csc([C@H](C)N(C)C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)n1 299758641 LMHAIIHEMWLPRN-KRWDZBQOSA-N 458.591 4.725 0 50 JJAA COC(=O)Cn1cc(-c2nc(-c3ccc(OC)cc3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2ccccc21 1772491518 BDBBPVYWOJXEFA-UHFFFAOYSA-N 485.496 4.514 0 50 JJAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCN([C@H](c4ccccc4)c4ccccc4Cl)CC3)ccc2N1C 1875334626 XEYGMHGHUBVJSY-NIYFSFCBSA-N 489.019 4.664 0 50 JJAA O=C(C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1C[C@@H]2CC[C@H](N=c3[nH]c(Cl)nc4c3CCC4)[C@H]2C1 1875338453 YLIDDZZAEIIKBF-JUMAYRDLSA-N 457.062 4.686 0 50 JJAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 1462072 DBSBFZUIFRXAQZ-JOCHJYFZSA-N 466.559 4.756 0 50 JJAA O=c1/c(=C\c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccc(Br)cc3)nn12 1836719 MNVQSNSLKTXWAN-KGENOOAVSA-N 490.382 4.707 0 50 JJAA O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O)N1CCN(c2ccccc2)CC1 9260981 OOGIQQZUVHAQDN-NCELDCMTSA-N 483.593 4.739 0 50 JJAA O=C(c1cnn2cccnc12)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 11909310 JHDFKMVFQYAQLI-OAQYLSRUSA-N 453.546 4.702 0 50 JJAA COc1ccc(-c2cc(C(=O)N3CCC[C@@H]4CN(CCCc5ccccc5)CC[C@@H]43)[nH]n2)cc1 12242198 MFNWRICPVYLRSO-KCWPFWIISA-N 458.606 4.645 0 50 JJAA CN1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)C2CC2)C3)C1 14882776 TYKDMKHPGCBITH-SFHVURJKSA-N 454.998 4.859 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c(CCc2ccccc2)n1Cc1ccncc1 15005445 QVTRXEOFHSANFY-NRFANRHFSA-N 491.595 4.753 0 50 JJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(OC)cc2)cc1 16183165 YVKFXKXUHDYZPN-XQNSMLJCSA-N 478.932 4.935 0 50 JJAA CCOc1ccccc1OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 22942511 XNMUEGFNJHDXNJ-UHFFFAOYSA-N 460.618 4.888 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(OC)c(OC)c3)C2)c1 170615682 QLLPURCENFELIX-DEOSSOPVSA-N 496.585 4.569 0 50 JJAA COCCn1ccc2c(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cccc21 263584887 BUKRRXCTNJEOQG-QHCPKHFHSA-N 490.604 4.854 0 50 JJAA biogenic CC(C)(C)[C@@H](NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1nc(-c2ccccc2)no1 334161900 GWEGLDTZZPKDCT-NRFANRHFSA-N 460.490 4.680 0 50 JJAA Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)c2cc1C(C)C 726209847 ZGKKNAQZTDXJCM-LJQANCHMSA-N 487.556 4.697 0 50 JJAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)c4ccccc43)ccc2C)c(C)c1 1875345685 FTKHZOUHMHJOSE-UHFFFAOYSA-N 463.603 4.818 0 50 JJAA O=C(O)[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)C[C@H]2C(F)(F)F)C[C@H]1Cc1ccccc1 2325869145 AEQLLFVJPADDGM-WRQOLXDDSA-N 451.407 4.545 0 50 JJAA Cc1ccc(CN(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 642069 XCGDYMZDXAFIKZ-UHFFFAOYSA-N 487.419 4.896 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 1194114 DBSRHMVTLRPNCN-NFJKTXFASA-N 450.321 4.537 0 50 JJAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 8914306 MMKJGMAQIMULMF-RUZDIDTESA-N 474.561 4.909 0 50 JJAA O=C([C@H]1CC=CCC1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 11872082 HMYAVXSNPVHEMB-VWLOTQADSA-N 460.618 4.945 0 50 JJAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(I)cc1F 12861319 ZYNKJOODJMUECF-UHFFFAOYSA-N 472.367 4.850 0 50 JJAA O=C1C[C@H](N2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 14010931 UKKXNTGBDAZUAI-VWLOTQADSA-N 477.967 4.524 0 50 JJAA Cc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 14186326 IJPIDTZBIJVUPL-UHFFFAOYSA-N 480.605 4.811 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)Cc3ccccc3OC)cnc2n1CCC(C)C 14534056 UMJWLUWGOFRBNW-KRWDZBQOSA-N 466.582 4.879 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(C)s3)cc12 14752296 OAPQCDKAHHDXFU-CRAIPNDOSA-N 484.622 4.969 0 50 JJAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 14879631 KAVNDWRBHLPJGK-QDPGVEIFSA-N 478.564 4.527 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3ccc4c(c3)CCO4)CC2)N(C)C(=O)c2ccccn2)c1 14995501 JIAFHGLPDBYHKR-NDEPHWFRSA-N 485.628 4.621 0 50 JJAA CN(CC[C@H]1CCCCO1)C1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 15005049 KDOZSDQEEQHRMA-MUUNZHRXSA-N 461.650 4.745 0 50 JJAA COc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCCCC2)cc1 16400776 KFZXBHIMNITMST-YADHBBJMSA-N 479.577 4.767 0 50 JJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(C)Cc1c(C)nn(C)c1C 20168640 QRILAKKTIUPPGL-UHFFFAOYSA-N 456.637 4.695 0 50 JJAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)CC1 104385202 UXCKRVUMIFVTBN-QPTUXGOLSA-N 460.622 4.514 0 50 JJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cl)cc1Cl 239433148 XHCOOTMPBPAPBF-OGFHVTBSSA-N 496.346 4.591 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 245311397 OXTBQFFIMWQXLJ-DNVJHFABSA-N 493.357 4.899 0 50 JJAA COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)c(=O)oc2c1OC 253409948 MQVVRWFPBGNCRP-QHCPKHFHSA-N 497.551 4.638 0 50 JJAA biogenic CCOc1ccc(-c2cn(C3CN(C(=O)c4ccc(Oc5ccncc5)c(Cl)c4)C3)nn2)cc1 1875333982 SLHRGZNASJKWDT-UHFFFAOYSA-N 475.936 4.882 0 50 JJAA O=C([C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCc2c(Br)cccc2C1 1875347461 VBJUZVJNWWIRJQ-LJQANCHMSA-N 482.205 4.945 0 50 JJAA C[C@H]1Cc2ccc(F)cc2CN1C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 2325828940 WGGACWYHYBZCSF-KRWDZBQOSA-N 459.587 4.758 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(Cl)cc1 665614 DOSZEFFIQJNBDP-UHFFFAOYSA-N 486.977 4.775 0 50 JJAA COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(C)cc4)c(=O)n3n2)cc1 956042 UIXPLWZNEVKWAY-JLPGSUDCSA-N 491.576 4.535 0 50 JJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 1049593 FWSKZHDYRAUFBQ-UHFFFAOYSA-N 468.922 4.687 0 50 JJAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccc(C(=O)OC(C)C)cc3)cc2)cc1 1130049 VOZWVURYPBJJEO-UHFFFAOYSA-N 466.555 4.891 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 1194390 PRBCEDUPKXOALN-UHFFFAOYSA-N 480.586 4.568 0 50 JJAA Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)c2ccccc2I)c1 2850471 UULVJZJQLPANNW-UHFFFAOYSA-N 486.309 4.869 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3cccn3-c3ccccn3)CC2)n(C)n1 11909880 RQTZIMFZFVSSJY-HHHXNRCGSA-N 496.659 4.510 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC[C@@H](COc4ccccc4F)C3)CC2)nc2ccccc12 14977056 QAHCLJPVOLDDBM-HXUWFJFHSA-N 462.569 4.611 0 50 JJAA Cc1ccc(OCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)cc1 14997981 VKVPDUXUCVEWBL-MHZLTWQESA-N 474.601 4.897 0 50 JJAA COc1ccc(-c2nc(NCc3ccc(F)cc3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 16424862 JIDLSGUKRWFQSL-UHFFFAOYSA-N 472.929 4.595 0 50 JJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1cccc(I)c1 16671707 BHMYLSVBHKKRJK-UTKZUKDTSA-N 460.315 4.560 0 50 JJAA CCOC(=O)CN(C)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 55074420 WWWUBZXQMIXHFO-UHFFFAOYSA-N 451.611 4.502 0 50 JJAA CCC[C@@H](CNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccc(Cl)cc1Cl 221959909 MTGKYEDMGWYHNM-RPOUUZPESA-N 468.421 4.868 0 50 JJAA CCOC(=O)c1sc2nc(CN(C)C)nc(N3CCC[C@H](Oc4ccc(C5CC5)cn4)C3)c2c1C 858008094 IBIVJQVXPQLZKE-IBGZPJMESA-N 495.649 4.558 0 50 JJAA COc1csc(-c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)n(C)n2)c1 2325841106 DAUURYSQSBWXLZ-UHFFFAOYSA-N 451.879 4.630 0 50 JJAA O=c1c2ccccc2nc(SCc2cc3c(cc2F)COCO3)n1C[C@@H]1COc2ccccc2O1 1135732 MOCFNNRNZSUEGK-GOSISDBHSA-N 492.528 4.534 0 50 JJAA COc1ccc2nc(NC(=O)c3ccc(Cn4nc(C)c(Br)c4C)o3)sc2c1 2763844 JHNWFTZOOGVRLI-UHFFFAOYSA-N 461.341 4.774 0 50 JJAA CCOC(=O)Nc1ccc(Br)cc1[C@@H](c1ccccc1)N(CC(=O)OC)C(=O)OCC 4426894 REAAGNWDOPYBJR-HXUWFJFHSA-N 493.354 4.738 0 50 JJAA O=C(/N=c1\sc2c(n1[C@H]1CCc3ccccc3C1=O)CCC2)c1ccc(Br)cc1 4531452 ZAIGUOMLZWODAV-VWOFGYOZSA-N 467.388 4.912 0 50 JJAA Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3cccs3)CC2)cc1F 8597021 SKQAILJWXNFRPE-BQYQJAHWSA-N 489.594 4.702 0 50 JJAA aggregator CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)cc1 11141543 ICRSBMNHCCBEON-UHFFFAOYSA-N 457.555 4.573 0 50 JJAA CCN1C(=O)C[C@](CC(=O)N2CCC[C@H](c3ccccc3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 12098036 GSNLJRWMPARVSD-RXFWQSSRSA-N 486.534 4.908 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)CCC(=O)N2)cc1 12198651 RSRAWZRXMNFGPX-MUUNZHRXSA-N 490.673 4.841 0 50 JJAA CC(C)OCCN[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 12450554 HSEOTBHURNUCRO-QGZVFWFLSA-N 453.633 4.593 0 50 JJAA CC[C@@H](O)CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14989695 UKYYUQDBJMRMFN-OXQOHEQNSA-N 475.035 4.751 0 50 JJAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccn5)cc4c3)CC2)cc1 14996736 CYNYFOWJDOLFCP-UHFFFAOYSA-N 469.585 4.804 0 50 JJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1C/C=C/c1ccccc1 23362898 RTUSRXGDICDNJI-HJFGUQRQSA-N 494.561 4.663 0 50 JJAA CN1CCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C(C)(C)C)C3)CC1 55479419 WOTBSNINUNKPKT-INIZCTEOSA-N 457.615 4.678 0 50 JJAA C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 241124284 JGXYNRYSNVGGTF-CDVQQUOUSA-N 481.710 4.734 0 50 JJAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 245227559 JDAGGLNVGHBHEU-VURPSTOHSA-N 465.527 4.562 0 50 JJAA O=C(Nc1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1)c1ccc2nc[nH]c2c1 1337686033 IEMDBASAVNUJLQ-LJQANCHMSA-N 464.529 4.711 0 50 JJAA Cc1c(NS(=O)(=O)c2ccc(OCc3ccccc3)c(F)c2)cc(Br)cc1C(=O)O 2325841213 ISZZOVVNQJLNCC-UHFFFAOYSA-N 494.338 4.975 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)cc(OC)c1OC)N(C(C)=O)c1ccccc1-2 683714 CEMZNUVJTTUMKS-NRFANRHFSA-N 472.954 4.765 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 999496 DBBJOUHFCSLXGJ-IEBWSBKVSA-N 463.891 4.907 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1 1169944 IIXRLOAXSXUTDW-UHFFFAOYSA-N 496.390 4.627 0 50 JJAA COc1ccc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc1S(=O)(=O)N1CCCCC1 1462600 NICXEMJNRUDZFN-ACCUITESSA-N 483.615 4.645 0 50 JJAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 2896052 PNKZGBHCQPUURD-FGEXJBCWSA-N 474.354 4.989 0 50 JJAA biogenic COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc(OC)c1OC 2979942 GYASXNQPGZCVHG-UHFFFAOYSA-N 463.515 4.647 0 50 JJAA O=c1/c(=C/c2cccc(OCCCOc3ccc(Cl)cc3)c2)sc2nc3ccccc3n12 8426276 YEGXGRFBRLICEL-KQWNVCNZSA-N 462.958 4.958 0 50 JJAA O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 9015795 DKCNXHOCGXTEGV-UHFFFAOYSA-N 497.983 4.550 0 50 JJAA aggregator O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1)N1CCCCCCC1 12149994 YUMZZKVXYZIZPT-UHFFFAOYSA-N 465.619 4.553 0 50 JJAA CC(=O)Nc1ccc(CN2CCc3c(cc(-c4ccc(OC(F)(F)F)cc4)c(=O)n3C)C2)s1 14530967 OYGUZEADDPAKIC-UHFFFAOYSA-N 477.508 4.529 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14753868 VLUDBEIKVXXKJO-YAXRCOADSA-N 489.576 4.510 0 50 JJAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)c1 14980725 JBRBCPXCDHRAEC-UHFFFAOYSA-N 483.612 4.935 0 50 JJAA CC(C)Cn1c(CNC(=O)[C@@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl 14981988 DUYZVWLNRLDIQX-MRXNPFEDSA-N 451.036 4.701 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@@H]45)c3n2)c1 15319157 DDTOXYXZWVFIFO-UWJYYQICSA-N 488.510 4.845 0 50 JJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@H](CO)C1)C(=O)CC1CCCC1 19112798 NODWWWCYWADTJZ-FQEVSTJZSA-N 474.045 4.652 0 50 JJAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(CS(N)(=O)=O)cc1 1875272806 YCTILWUHSUZLPW-UHFFFAOYSA-N 454.552 4.604 0 50 JJAA CC[C@@H]1Oc2cc([C@@H](C)NCc3nc(-c4cc(Br)cs4)no3)ccc2NC1=O 2325860742 RIJOEYPQKMHGHV-YGRLFVJLSA-N 463.357 4.521 0 50 JJAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 630984 ACPBDPCAGZDJFQ-HOTGVXAUSA-N 454.514 4.587 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 1111981 FFRPOWNYSARKJE-UHFFFAOYSA-N 471.387 4.903 0 50 JJAA CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1OC 1159062 KKFJFPJOWYKNQP-UHFFFAOYSA-N 491.569 4.555 0 50 JJAA O=C(COc1ccc2ccccc2c1)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1 2694942 UNBMLMVMJZHOES-UHFFFAOYSA-N 481.599 4.642 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CCCSc2nc(N)c3c4c(sc3n2)CCCC4)cc1 6156887 LUIHKXWYOPVGSO-UHFFFAOYSA-N 470.620 4.840 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1Cl)C[C@@H](NCCc1cccc(F)c1)CC3 11910137 RTVCHHMNTPDFHV-IBGZPJMESA-N 467.997 4.988 0 50 JJAA COC(=O)c1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc1 12097566 NMYPJEAGZYOECS-MUUNZHRXSA-N 457.618 4.824 0 50 JJAA CC(C)Cn1c(CNC(=O)c2cccc(Cn3cccn3)c2)nnc1SCc1ccccc1F 12133391 UKYJUJQHZKPSIJ-UHFFFAOYSA-N 478.597 4.540 0 50 JJAA O=S(=O)(c1cccs1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 12190533 GHLCHGQXCWWCHY-JOCHJYFZSA-N 475.607 4.879 0 50 JJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12246324 UIVNQGMTYZQQID-DEOSSOPVSA-N 476.646 4.586 0 50 JJAA O=C(/C=C/c1ccccc1Cl)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 12726652 ZTCVMUWKDMMAJP-ZHACJKMWSA-N 476.005 4.997 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2cccc(C)c2)C(C)C)cc1 13633703 HZVKNFHODOHOEN-DEOSSOPVSA-N 459.546 4.649 0 50 JJAA CCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 13936409 YQGNMHAQNDBUBP-UHFFFAOYSA-N 457.577 4.704 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCC(C)(C)C)cnc2n1CCCc1ccccc1 14543105 MNRDQOGECPUYOK-HXUWFJFHSA-N 492.620 4.889 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCc4csc(C)n4)c3C3CC3)n2)c(C)s1 14996735 RHOVNGHATZOPIZ-UHFFFAOYSA-N 450.593 4.580 0 50 JJAA CCOC(=O)c1c(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)sc(Br)c1-c1ccc(C)cc1 19902690 RZKYKJVYUKMBRE-HUUCEWRRSA-N 495.439 4.710 0 50 JJAA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 138930944 MYICIAJQICEUGR-PWRODBHTSA-N 456.395 4.896 0 50 JJAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239203466 SKNUNIQCENIODL-NXQGKGCJSA-N 470.569 4.768 0 50 JJAA Cc1nc(-c2cccc(C(=O)N3CCCOc4cccc(c4)CC[C@H]4CCCCN4CC3)c2)no1 1857698637 BFYBVHQLJYYDBR-RUZDIDTESA-N 474.605 4.757 0 50 JJAA CCc1ccccc1N(CC(=O)Nc1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 880171 AUWIOOBZIFJWPK-UHFFFAOYSA-N 452.576 4.708 0 50 JJAA Cc1ccccc1CSc1nnc(NC(=O)COc2ccc(Br)cc2)s1 1050484 DPCOUEDVTPBULF-UHFFFAOYSA-N 450.383 4.919 0 50 JJAA CCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1Br 1153075 IHYFMDULZWTBJP-GZTJUZNOSA-N 462.321 4.632 0 50 JJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccc(Cl)cc2)CC1 9303187 BIHQUWHRCSYOLC-VQIMIIECSA-N 479.890 4.752 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCC([C@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c1 12244182 QECRLKMLENWGMC-LJAQVGFWSA-N 471.576 4.834 0 50 JJAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)S(=O)(=O)c2cccc(Cl)c2)c1 12248057 GTRZIHUHXFVIMN-GOSISDBHSA-N 460.983 4.540 0 50 JJAA Clc1cc2c(cc1COc1nc3cc4c(cc3cc1CN[C@@H]1CCOC1)CCC4)OCO2 15000596 JDKWKNRAKJNLSU-HXUWFJFHSA-N 452.938 4.563 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCC4(N5CCOCC5)CCCC4)CC3)cc2)c(C)c1 19771041 VZMLUJKYOXCYMN-UHFFFAOYSA-N 490.692 4.759 0 50 JJAA COc1ccc(CCNC(=S)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)cc1OC 20259030 GQJZWUNUPXBYIV-UHFFFAOYSA-N 487.691 4.799 0 50 JJAA COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 217376238 PSTSTBAKDDWVLO-FVCGPZGOSA-N 475.970 4.646 0 50 JJAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccc(OC)cc23)c2cc3c(cc2O)OCO3)cc1 824654648 PQGVQYQHWITHFF-NRFANRHFSA-N 488.540 4.500 0 50 JJAA biogenic C[C@H](c1nc([C@H]2CCOc3ccccc32)nn1-c1cncc(Br)c1)n1cc(Cl)cn1 1875349482 ZBHHOXPGNFJEHW-ACJLOTCBSA-N 485.773 4.798 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cc(Cl)ccc2C)cc1 654994 UQMKJAYQYXCPOX-UHFFFAOYSA-N 469.006 4.737 0 50 JJAA CCc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 666057 RZTNNCGHPKPWBC-UHFFFAOYSA-N 450.604 4.650 0 50 JJAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccccc1Cl 724600 CXDJDEPIEHJTBP-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 1175216 BPKBBKLXUNQAIV-HHHXNRCGSA-N 489.527 4.987 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1187185 WVKDKUGHQNBIOI-UHFFFAOYSA-N 498.601 4.553 0 50 JJAA CCOC(=O)[C@@](NC(=O)Nc1cc(Cl)ccc1Cl)(OCC(F)(F)F)C(F)(F)F 3672148 RLESNTKUEPEJFM-CYBMUJFWSA-N 457.154 4.516 0 50 JJAA Cc1nc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)cs1 11790655 PMDFKESYZXVAJD-UHFFFAOYSA-N 467.595 4.745 0 50 JJAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 12041561 IUJCAWGOJXAGEO-PKTZIBPZSA-N 478.580 4.788 0 50 JJAA CCC(=O)Nc1cc(C(=O)N2CCC(Oc3cccnc3)CC2)c2c(c1)nc(Cc1ccccc1)n2C 12150944 RQGJDKBRXXRIST-UHFFFAOYSA-N 497.599 4.591 0 50 JJAA COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)NCc4ccccn4)cc3c2)CC1 12218259 MEXZOARDPLHVGS-SOFGYWHQSA-N 497.595 4.763 0 50 JJAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)[C@H]1CCO[C@@H](C(C)C)C1 14882749 SESDIZRLQDTINE-SQJMNOBHSA-N 490.604 4.684 0 50 JJAA CCOc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C 18250112 ZPVFUFZGNCFPJQ-LJQANCHMSA-N 460.397 4.588 0 50 JJAA Cc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3ccc(Br)s3)n2)cc1 20367442 MBBKNLGZPLLJCP-UHFFFAOYSA-N 491.230 4.627 0 50 JJAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1)N1CCCc2ccccc21 20533685 RTBORZLLUCHQHJ-UHFFFAOYSA-N 459.543 4.915 0 50 JJAA C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 26826077 HNOSJVWYGXOFRP-UNPOXIGHSA-N 490.725 4.795 0 50 JJAA biogenic,in-vitro CC(C)CCn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21 100475181 MWTPEHBADQOCMG-UHFFFAOYSA-N 476.314 4.610 0 50 JJAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101360555 GMSGBLDWKSGRKP-PHIRODEFSA-N 461.517 4.897 0 50 JJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226821087 PRCFAYVJKTVJGO-ISJGIBHGSA-N 476.504 4.674 0 50 JJAA O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1Cl 239412422 SRIRLWDSWDIKEK-OFDSONOTSA-N 454.309 4.770 0 50 JJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)ccc21 728221746 VBRDVLBMKQLHFY-SVBPBHIXSA-N 496.563 4.561 0 50 JJAA COCc1ncc2c(n1)C[C@H]1CC[C@H]2N1C(=O)c1cc(-c2cccc(Cl)c2)nc2onc(C)c12 1875347064 QAFAJMZQLVJYML-IIBYNOLFSA-N 475.936 4.690 0 50 JJAA O=C(NCc1ccc(Cn2ccccc2=O)cc1)Nc1ccc(OCC(F)(F)F)c(Cl)c1 2325872906 RKEHIXXNXNQGHA-UHFFFAOYSA-N 465.859 4.813 0 50 JJAA CCOC(=O)c1cc(CC)sc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 938457 WNTVDORQWPDOFX-HNNXBMFYSA-N 472.510 4.948 0 50 JJAA CC(=O)Nc1cccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)c1 996448 HPHLMPJFQYMPKW-UHFFFAOYSA-N 486.601 4.877 0 50 JJAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1015001 ZDOVPKFUJQFWAJ-UHFFFAOYSA-N 487.792 4.747 0 50 JJAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 1057332 QHJVTZPNIYPHML-UHFFFAOYSA-N 470.513 4.642 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1116542 GHBIVOSXVDNHRC-UHFFFAOYSA-N 466.559 4.842 0 50 JJAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 1138412 MTJYCMIWJGSAKH-UHFFFAOYSA-N 471.387 4.903 0 50 JJAA CCOc1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1153293 YNQSOAIHAMDGLK-UHFFFAOYSA-N 472.994 4.877 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2)cc1OC 1195479 WOJAXABFWBAZQF-UHFFFAOYSA-N 490.581 4.687 0 50 JJAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)ccc1OS(C)(=O)=O 2813771 KAQJCBAECWRWAD-AWEZNQCLSA-N 476.620 4.540 0 50 JJAA CCc1ccccc1N(CC(=O)NCCSc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 2994661 CNBLHPJJPKZZEJ-UHFFFAOYSA-N 482.671 4.970 0 50 JJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4cnc(N(C)C)s4)C3)cc2)c1 11662043 UREGFVWYXNOKMA-HXUWFJFHSA-N 450.608 4.735 0 50 JJAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12151373 XRJSSGZSOVYIQH-SSEXGKCCSA-N 484.644 4.976 0 50 JJAA O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(F)c(F)c3)CC2)C(=O)N1C1CCCC1 14878685 XXLKDWPTIYCLTG-MHZLTWQESA-N 485.550 4.792 0 50 JJAA COC(=O)[C@H](CCSC)NCc1cc2ccc(F)cc2nc1OCc1ccccc1Cl 14994192 GIANDDPPXSGIQU-FQEVSTJZSA-N 462.974 4.991 0 50 JJAA O=C([C@H]1Cc2ccccc2O1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14995384 VHTKVCMPFYVCBR-ZEQKJWHPSA-N 462.553 4.915 0 50 JJAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@H]1c1ccccc1 39959676 ZAGGWKOZPJKPBU-DEOSSOPVSA-N 479.671 4.593 0 50 JJAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N[C@H]1COc2ccc(Cl)cc21 45068272 CURFSBHRPPZBRO-INIZCTEOSA-N 479.389 4.526 0 50 JJAA COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCCc2ccccc21 45796240 FEGKPGYYJWVPHL-SHQCIBLASA-N 467.569 4.818 0 50 JJAA O=C(N/C(=C\c1cccc(F)c1)C(=O)N1CCc2ccccc2C1)c1ccccc1Br 101350597 KBGIWTYEBCIWRX-HAHDFKILSA-N 479.349 4.944 0 50 JJAA O=S(=O)(CC[C@H]1[C@@H]2C=C[C@H]3[C@@H](CCS(=O)(=O)c4ccccc4)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23)c1ccccc1 247320020 LJZXJWOHIWWCJK-PXGVPZTKSA-N 494.678 4.811 0 50 JJAA CN(Cc1n[nH]c2c1CCCC2)C1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 299769663 OWKZJDZZSBWTAA-UHFFFAOYSA-N 483.660 4.588 0 50 JJAA Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@H]4Cc5ccccc5O4)c(C)o3)c2)c(C)o1 299802233 ZHDNQBURMNSVLL-XMMPIXPASA-N 471.513 4.732 0 50 JJAA CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21 936069050 VQSZIPCGAGVRRP-UHFFFAOYSA-N 477.584 4.925 0 50 JJAA CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1 1623300322 MVXAYIXYYOVALX-UHFFFAOYSA-N 462.406 4.512 0 50 JJAA O=C(O)C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 1875257522 PJAZWUGDAHWPQT-YADHBBJMSA-N 450.922 4.533 0 50 JJAA CC(=O)N(C)c1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1 1875306784 PCHXZARPBPCJLB-HSZRJFAPSA-N 487.419 4.842 0 50 JJAA CC(C)c1ccc(O)c(NS(=O)(=O)c2cc(Cl)c(I)s2)c1 2325824974 XRRXXFIDFNNGCI-UHFFFAOYSA-N 457.742 4.636 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 1187509 TXITWXUMFRVMEV-UHFFFAOYSA-N 466.419 4.553 0 50 JJAA O=C1OCC2=C1[C@H](c1cccc(Br)c1)CC(=O)N2c1cccc(C(F)(F)F)c1 1429583 DBNBKBCSYUZEJT-HNNXBMFYSA-N 452.226 4.799 0 50 JJAA COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)sc2c1[C@H](C(=O)OC)CC2 1787252 HIMCBEMZESJBIJ-HNAYVOBHSA-N 479.554 4.811 0 50 JJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2sc(CC)cc2c1=O 1945055 TVVFCQQYHTWBML-UHFFFAOYSA-N 481.599 4.873 0 50 JJAA CC(C)COC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 2279491 JGZLOKHVEFRYGO-GAQQMNMRSA-N 464.971 4.677 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 8444456 SREUXJMFLPMDPL-ZIAGYGMSSA-N 466.353 4.794 0 50 JJAA O=C(CCN1CCCCC1)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 9309925 DVYYOBRLSHFAOI-UHFFFAOYSA-N 454.368 4.772 0 50 JJAA CCC[C@]1(C2CCN(Cc3ccccc3-c3ccco3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11812907 KHKSEKZZYCPILO-PWUYWRBVSA-N 492.664 4.734 0 50 JJAA Cc1cnc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2sccc2C)C3)cn1 11978566 ZTLVPGRNGWQEJB-QHCPKHFHSA-N 488.638 4.934 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3cc(F)ccc3F)CC2)n(C)n1 12197107 DIFSYAOYBCTFNH-VWLOTQADSA-N 466.576 4.602 0 50 JJAA CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)cc1)Cc1cnn(C)c1 12213619 ABZROJCKSHVYHV-FMIVXFBMSA-N 479.024 4.789 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc(F)cc3)cnc2n1CCc1ccc(OC)cc1 14742052 CBNVEQHRVSEPNL-UHFFFAOYSA-N 490.535 4.784 0 50 JJAA CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 15821865 WMAFKMUTDLWKOJ-UHFFFAOYSA-N 480.630 4.580 0 50 JJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 22497360 PBWYVHSCACPXIV-UHFFFAOYSA-N 467.613 4.550 0 50 JJAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230045449 OXTBQFFIMWQXLJ-YTFSRNRJSA-N 493.357 4.899 0 50 JJAA Cc1ccc(CN2CCCN(C(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3)CC2)cc1 230129067 QNPWPIURSIXVIU-DNQXCXABSA-N 477.649 4.511 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cc4cccc5c4n(c3=O)CC5)C2=C1O 409414550 WYTPMESYMQJCMG-DEOSSOPVSA-N 478.552 4.943 0 50 JJAA CCOc1ccc([C@@H](C)NC(=O)NCc2ccc(-n3cnc4ccccc43)nc2)cc1OCC 1338039264 MGHDJNDZBTURLP-GOSISDBHSA-N 459.550 4.778 0 50 JJAA CC(=O)N1CCc2cc(-c3cn(Cc4cc(Br)ccc4C(F)(F)F)nn3)ccc21 1875337033 PJORFTQFBLLWCS-UHFFFAOYSA-N 465.273 4.684 0 50 JJAA C[C@@H](NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc(S(C)(=O)=O)cc1 2325853561 UWVQZMMKMIVBNC-HXUWFJFHSA-N 462.615 4.730 0 50 JJAA Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)c(C)c1 630014 SVVXHOBZKOZUJC-UHFFFAOYSA-N 492.325 4.906 0 50 JJAA CC[C@H](C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 2858268 ZZBALKZEHVRXMM-INIZCTEOSA-N 452.045 4.557 0 50 JJAA Cc1nn(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c(O)c1CCCOc1ccccc1 3056921 FQCXYZCMSXOPCX-UHFFFAOYSA-N 480.542 4.937 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1Cl 11996079 DMEYYEVQMITXRK-YLJYHZDGSA-N 470.997 4.997 0 50 JJAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N3CCC[C@@H](c4ccccc4)CC3)c2=O)CC1 12005339 ZLLVUVLLAPQOET-HSZRJFAPSA-N 463.622 4.711 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc(OCC)c1OCC 14271217 RPDWFPICFOUFRR-UHFFFAOYSA-N 473.595 4.604 0 50 JJAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cnn(CC)c3C)nc21 20603525 UDHIWQHPZUKGRI-UHFFFAOYSA-N 457.506 4.971 0 50 JJAA CN(C)c1ccc(-c2nc(Cc3ccc4nn[nH]c4c3)n([C@H]3CCOC(C)(C)C3)n2)cc1Cl 1875347715 DENYPJKXVRSAFB-KRWDZBQOSA-N 465.989 4.657 0 50 JJAA C[C@H](c1cccnc1)N(C)C(=O)c1cc(-c2cn([C@H](Cc3ccccc3)C(=O)O)nn2)ccc1Cl 1875355227 DORPSSDLGQRCKF-MZNJEOGPSA-N 489.963 4.695 0 50 JJAA Cn1cc(C(=O)NCc2ccc(NC(=O)c3cn(C)nc3C(C)(C)C)cc2Cl)c(C(C)(C)C)n1 2325744758 XHTXKPWQZRCAEX-UHFFFAOYSA-N 485.032 4.584 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 1170163 HLKDRTQJCVUBAB-UHFFFAOYSA-N 475.526 4.829 0 50 JJAA O=C1C[C@@H](SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 1424599 KPDUAGSIDDPJTP-MRXNPFEDSA-N 453.873 4.843 0 50 JJAA CC(C)(C)OC(=O)N[C@H](C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2527715 VJLMKRMQAHWPID-GAJHUEQPSA-N 480.561 4.768 0 50 JJAA CCOc1ccccc1CNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 2770357 IHCIBFYRMAXPRA-UHFFFAOYSA-N 452.461 4.671 0 50 JJAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3c(C)c(C)cc(C)c3C)c3ccccc32)cc1OC 2855408 QQSHRUZNLVCFHV-LJAQVGFWSA-N 473.569 4.945 0 50 JJAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccccc1)C2 11979594 SOMSSNOIOUIDPV-NRFANRHFSA-N 479.598 4.661 0 50 JJAA COc1ccc(C(=O)CCC(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(SC)cc2)cc1 12036425 NYNWQAMMHFLABD-JOCHJYFZSA-N 466.603 4.647 0 50 JJAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4ccsc4)c(C)o3)c2)cc1 12122268 YPADNFJBHFJKKE-UHFFFAOYSA-N 461.543 4.967 0 50 JJAA O=C(CC[C@H]1CCCN(Cc2ccc(OCCO)cc2)C1)Nc1ccc(C(F)(F)F)cc1 12196555 OPIMZKKXDBRAQH-GOSISDBHSA-N 450.501 4.707 0 50 JJAA O=C(c1cn2ccccc2n1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12246460 WAFUELDHEKAEAR-QFIPXVFZSA-N 461.587 4.839 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC3CCSCC3)cnc2n1CCc1ccccn1 14531892 QHXWKDAVHAEMAJ-UHFFFAOYSA-N 493.633 4.507 0 50 JJAA CCc1ccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)o1 14958644 OXXHSNUIGFOIFI-DEOSSOPVSA-N 463.626 4.626 0 50 JJAA COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c2ccccc2)cc1 16216184 SZKJQAFLGCAOTD-WEWMWRJBSA-N 495.531 4.932 0 50 JJAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(C/C(Cl)=C/c4ccccc4)CC3)ccc2o1 19939836 URGOXBATZMBIMD-HKPSVDRMSA-N 495.019 4.905 0 50 JJAA COC1CCN(c2nc(CN3CCN(c4ccccc4)C[C@H]3C)nc3ccc(Cl)cc23)CC1 39399064 ZNGOOMYKYRWQSO-LJQANCHMSA-N 466.029 4.609 0 50 JJAA CCOC(=O)c1sc2nc([C@@H](C)N3CCC[C@H]3c3ccc4c(c3)OCCO4)nc(O)c2c1C 253529422 YOVLJMZLQGOPIE-ZBFHGGJFSA-N 469.563 4.551 0 50 JJAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2[nH]c(-c3ccc4c(c3)CCO4)nc2c1 1775986635 FKFOVHLFRTXYFC-UHFFFAOYSA-N 459.449 4.984 0 50 JJAA O=C(NCc1cc(-c2ccccc2)n[nH]1)c1ccc(COc2ccc(Br)cc2)o1 1875352930 GNLWPUTVHVELQM-UHFFFAOYSA-N 452.308 4.941 0 50 JJAA CCc1occc1C(=O)NC[C@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875361663 YELBTUYYUULCJL-QHCPKHFHSA-N 452.514 4.773 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)nc(C)n1 656068 SMEXRRBRKXOSFG-VGOFMYFVSA-N 450.564 4.670 0 50 JJAA CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12 944129 HCNQOKKSHPOWCO-UHFFFAOYSA-N 478.526 4.657 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3n2)cc1OC 1069985 UYFYFGKHRCFJCH-UHFFFAOYSA-N 482.462 4.631 0 50 JJAA CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 1166298 NZOVVYAPRLEMEF-BGARDKSCSA-N 459.340 4.728 0 50 JJAA O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175008 CGCVVXMFAZLNKI-FQEVSTJZSA-N 457.288 4.979 0 50 JJAA Cc1c(Cl)c(=O)oc2cc(OC(=O)CCNC(=O)OCc3ccccc3)c(Cl)cc12 1800776 SGWGFAQHIZYTEM-UHFFFAOYSA-N 450.274 4.630 0 50 JJAA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1C 2058353 OKOUOCUYXAEYFH-AREMUKBSSA-N 472.541 4.858 0 50 JJAA Cc1cc(=O)oc2cc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccco5)nc34)ccc12 2781206 KSGBPDMPGCTPKH-UHFFFAOYSA-N 454.364 4.675 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 2994345 NJZWDOICDUCWDV-CQSZACIVSA-N 455.169 4.892 0 50 JJAA O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)NCc1ccccc1 9235647 JBOSXDLYVSUPPY-UHFFFAOYSA-N 495.402 4.811 0 50 JJAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 11790994 ZJPBPNLBCQAMBM-QFIPXVFZSA-N 480.568 4.667 0 50 JJAA O=C(c1cn(C2CCCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O)N1CCCC1 11813301 KJSMNMDDPVVXJR-JOCHJYFZSA-N 461.606 4.609 0 50 JJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CCc2cccnc2)CC1 11966370 OQMBXMFWNFQZGH-VWLOTQADSA-N 479.621 4.837 0 50 JJAA Cn1c(SCc2ccccc2F)nnc1[C@H](Cc1ccccc1)NC(=O)Cc1ccsc1 11978729 WTIOKTYJSJBJAX-NRFANRHFSA-N 466.607 4.951 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](OCc4cccnc4)C3)CC2)nc2ccc(C(C)C)cc12 12134201 LJCCAILEYNDRCS-VWLOTQADSA-N 487.648 4.881 0 50 JJAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1cc(C)nn1C 12247546 IAQCDJMLJYCFRD-UHFFFAOYSA-N 492.963 4.615 0 50 JJAA O=C(c1cc2c([nH]c1=O)CCCC2)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 12278914 MTYUXNPIMJWXSC-VWLOTQADSA-N 490.575 4.793 0 50 JJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1OC 13616266 MBMCTHRJTSVSOJ-KAYWLYCHSA-N 498.539 4.525 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 226823270 WUMVUHCFLQCRAE-BHDDXSALSA-N 497.320 4.648 0 50 JJAA C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 242302232 YQPUMMSSOJFXOE-XYKCEAJKSA-N 478.058 4.650 0 50 JJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@]4(C)CC(=O)[C@@]32Br)C1 257348078 BDKULZHATVOEAZ-CBXCNOKPSA-N 469.416 4.589 0 50 JJAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)N(C(=O)CC(C)C)CCC2 1857741617 FFUPAJRXWYMMQC-HXUWFJFHSA-N 462.594 4.915 0 50 JJAA CCOC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cc(-c2ccccc2)oc1C 1875340907 YPFPHHPYADNRFP-HXUWFJFHSA-N 456.336 4.922 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@@H](c2cc(C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc3)n[nH]2)C1 1875351657 DPPWIAPMYVLWLK-LJQANCHMSA-N 499.575 4.839 0 50 JJAA COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1 631115 JCBSNJXYTFSTRY-UHFFFAOYSA-N 464.587 4.591 0 50 JJAA CCOc1ccc2nc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)OCC(F)(F)C(F)F)sc2c1 1446331 UQXVGQJHRNOSDU-CHWSQXEVSA-N 460.449 4.660 0 50 JJAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(OC)c(OC)c2)cc1 9288295 UMOMJNRQNMOFLV-RUZDIDTESA-N 470.529 4.990 0 50 JJAA COc1cc(CN(C[C@H]2CCCO2)C(=O)c2sccc2C)ccc1OCc1ccccn1 11785658 OIMAZJYLLZOQIS-OAQYLSRUSA-N 452.576 4.861 0 50 JJAA CC(C)C[C@]1(C2CCN(Cc3ccc(O)c(Cl)c3)CC2)NC(=O)N(CCc2cccs2)C1=O 12165362 ZRSMBNSKENKDKM-RUZDIDTESA-N 490.069 4.899 0 50 JJAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N(Cc1ccccc1)CC1CC1 14882795 ZAEXZFGPWULJEY-NDEPHWFRSA-N 462.565 4.594 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)CCO)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 20256835 CLADHQBAKYZAKW-JOCHJYFZSA-N 488.531 4.619 0 50 JJAA F[C@H](CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 22930341 BSTYITXHUQTYBA-OAHLLOKOSA-N 469.196 4.563 0 50 JJAA in-vitro Cc1cc(C)nc(-n2nc(C)cc2NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)n1 110585876 PVZDWJMRARDFGV-QFIPXVFZSA-N 488.979 4.741 0 50 JJAA COc1c(F)c(F)cc2c(=O)c(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cn(C3CC3)c12 888105161 YGNYAWFKDTXZDE-OCVSGAAKSA-N 456.533 4.958 0 50 JJAA COc1ccc2c(c1)[C@H](CCNC(=O)Cc1c(-c3ccccc3)oc3cc4c(cc13)OCO4)C(=O)N2 2049252111 YQUGYDQLCKMQPO-SFHVURJKSA-N 484.508 4.622 0 50 JJAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1 671408 KPPSVYSHHNBLNE-OAHLLOKOSA-N 471.406 4.820 0 50 JJAA Cc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1111536 XREYHPBOQIRIPL-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)cc1 1195951 ZXCRWKYWMUNKKK-UHFFFAOYSA-N 456.372 4.935 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2F)cc1 2858229 LROYQWZOAWKBFE-XMMPIXPASA-N 462.546 4.898 0 50 JJAA CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 3830747 AUVVAXYIELKVAI-CKBKHPSWSA-N 480.649 4.943 0 50 JJAA biogenic,world CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 4120431 ZGKPXZYCEYCJIU-UHFFFAOYSA-N 457.574 4.967 0 50 JJAA Cc1cc(=O)c(C(=O)NCCc2ccncc2)c2n1-c1ccccc1S[C@@H](c1cccs1)C2 11841705 VKFYCJZTNSCFJR-XMMPIXPASA-N 473.623 4.964 0 50 JJAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C2(c4ccccc4)CCCCC2)C3)nn1 12052760 WMVPFNCOFGTPFM-UHFFFAOYSA-N 473.573 4.784 0 50 JJAA O=S(=O)(c1ccc(F)cc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12135759 HBLIZPMFUUXGPT-QFIPXVFZSA-N 475.607 4.879 0 50 JJAA C[C@H](CN1CCCCC1)NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12 12383487 RJEIESQXKZBDRY-MRXNPFEDSA-N 453.384 4.664 0 50 JJAA COc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCCCC2)cc1 16400778 KFZXBHIMNITMST-VXKWHMMOSA-N 479.577 4.767 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2c(F)cccc2F)C4)cs1 20210327 SAGLBTIJVXPDJN-OCCSQVGLSA-N 472.586 4.758 0 50 JJAA O=c1c2c3c(sc2ncn1CCc1cccc(Cl)c1)C[C@H](N(CCO)Cc1ccccc1)CC3 23129360 LWAAVRIITXXSOF-JOCHJYFZSA-N 494.060 4.706 0 50 JJAA C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101338048 WHPJOAUPIZDJNX-AGGGUQDCSA-N 470.604 4.781 0 50 JJAA investigational Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CCC3 252383328 JUDRNSPBGYTXPH-QAQDUYKDSA-N 455.551 4.827 0 50 JJAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3cc(C)ccc3C)nc3ccccc23)CC1 299768164 GRCSFCNUCHOVJU-UHFFFAOYSA-N 481.600 4.512 0 50 JJAA COc1cccc([C@H](Cc2cc(C)cc(C)c2)NC(=O)Nc2ccc3[nH]c(C(N)=O)cc3c2)c1 1311084388 AMJNKVAMKYIEME-DEOSSOPVSA-N 456.546 4.998 0 50 JJAA CC(=O)N(C)Cc1cn(CCCCCC2CCN(C(=O)c3cc4c(s3)CC(C)(C)C4)CC2)nn1 1875338454 YMHLYPGCRMJEPB-UHFFFAOYSA-N 485.698 4.556 0 50 JJAA O=S1(=O)NC(CN(Cc2ccc(-c3ccccc3C(F)(F)F)o2)C2CC2)=Nc2ccccc21 1875345610 CZGCDGMPWZCSNX-UHFFFAOYSA-N 475.492 4.952 0 50 JJAA Cc1ccccc1[C@H]1CCN(c2ncncc2C(=O)N2CC3(CCSCC3)[C@H]2C(C)C)C1 1875361354 XMJZJRRVOMRXRA-NZQKXSOJSA-N 450.652 4.773 0 50 JJAA Cc1cc(C)n(Cc2ccc(-c3nc([C@@H]4CCN(c5ccncc5)C4)n([C@H]4CCOC4(C)C)n3)cc2)n1 2325839764 DLVIKYHHSKESQK-RSXGOPAZSA-N 497.647 4.936 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2 683701 ODGPAJNOJUMBGR-QGZVFWFLSA-N 463.382 4.919 0 50 JJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1071453 MYPDWHCNRSIFCV-UHFFFAOYSA-N 476.890 4.691 0 50 JJAA COc1ccc(OC)c(NC(=O)COc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)c1 1790958 GWCLEJGEOFCATK-UHFFFAOYSA-N 454.910 4.935 0 50 JJAA COc1c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)ccc(Cl)c1Cl 2841510 QTJJRNAUGAREGY-UHFFFAOYSA-N 470.205 4.820 0 50 JJAA COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 2843642 ISCPEKXWQGPAIS-UHFFFAOYSA-N 450.438 4.767 0 50 JJAA CCCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1Cl 2851608 IZUZCZUCWLVMKH-UHFFFAOYSA-N 495.388 4.934 0 50 JJAA CCCCc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 2854532 IVHQUDZDGHFSRI-UHFFFAOYSA-N 482.602 4.880 0 50 JJAA CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 2861764 PHWOVPZNZCAVGD-RUZDIDTESA-N 485.492 4.674 0 50 JJAA CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4544478 UMRUUWFGLGNQLI-JOCHJYFZSA-N 468.550 4.673 0 50 JJAA biogenic Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)cc1C 8608960 OUWWNKAZOOGGLM-UHFFFAOYSA-N 450.608 4.642 0 50 JJAA CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccc(C)cc4Cl)CC3)ccc21 8609326 KACJCLWLIGYDSA-UHFFFAOYSA-N 475.014 4.552 0 50 JJAA Cn1c(CCNC(=O)[C@H]2CC23CCN(Cc2cc4ccccc4s2)CC3)nc2ccccc21 12151437 DDDXTLLSJZVEMC-OAQYLSRUSA-N 458.631 4.749 0 50 JJAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c1 12242376 DFFQAVQKGRVVFV-UHFFFAOYSA-N 470.573 4.781 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12246325 UIVNQGMTYZQQID-XMMPIXPASA-N 476.646 4.586 0 50 JJAA C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2 15000877 RETPKTUMUYWYRW-SFHVURJKSA-N 491.979 4.866 0 50 JJAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)N[C@@H]2CCOC(C)(C)C2)CC1 20534195 CODCUBRDLDFPOQ-LJQANCHMSA-N 485.650 4.585 0 50 JJAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)cc1 239321996 JAJYYUIGNSXBHF-FVOQDTLZSA-N 493.559 4.964 0 50 JJAA CCc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccccc2Cl)cc1 239402520 QTJBTYXBPTWHGP-BQGSHDAWSA-N 460.961 4.560 0 50 JJAA Cc1ccc(CN(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 642115 INTHDUGQIGATKQ-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1 671409 KPPSVYSHHNBLNE-HNNXBMFYSA-N 471.406 4.820 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2OC)cc1 1119000 UQZRAQVWQQACTB-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA COc1ccc(Cl)cc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1138698 LSVBERKZSVGQGK-INIZCTEOSA-N 474.966 4.934 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(OC)cc2)cc1 1139042 ZNSODIDUOGOANU-PXLXIMEGSA-N 481.346 4.876 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(Cl)cc2)cc1 1150604 NQFMNWBDEOQIPM-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2094603 KLCOXTCZXOKHFW-XMMPIXPASA-N 494.573 4.809 0 50 JJAA O=C(NCCSC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 2876739 WLNVPNQDJTWTSI-UHFFFAOYSA-N 453.029 4.937 0 50 JJAA COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 2946744 GFWNSOLNUGWCQR-DEDYPNTBSA-N 483.929 4.769 0 50 JJAA O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NC1CCCCC1 2967655 HJOAABQJHJSFSN-QFIPXVFZSA-N 478.593 4.947 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2Cl)CC1 9089869 NVWUVEMOIIYQLU-UHFFFAOYSA-N 485.009 4.662 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)CCC(F)(F)F)C2)n1 11911457 NCEYNOITGDHXGJ-HNNXBMFYSA-N 485.503 4.596 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccn2-c2ccccn2)n1C[C@@H]1CCCO1 12165313 FOVCPJFBVVBREZ-DEOSSOPVSA-N 488.661 4.876 0 50 JJAA Cn1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c(=O)c2ccccc21 12704536 YPWBQFKXJHRSRK-HXUWFJFHSA-N 450.538 4.525 0 50 JJAA CCOc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1 14987558 OVXCRYCKYREKLF-SANMLTNESA-N 474.649 4.723 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1cccc(C(F)(F)F)c1)CC3 20109995 NIQQYPFLVJDPTL-KRWDZBQOSA-N 470.520 4.567 0 50 JJAA CC(=O)Nc1ccc(CN2CCOc3ccc([C@H](O)c4c(F)cccc4Cl)cc3C2)s1 55575981 ZNQYSMCAYZLDJO-QHCPKHFHSA-N 460.958 4.975 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239339101 LRVAZUSOZXJPNF-UTUWTIBCSA-N 489.571 4.923 0 50 JJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257346883 CQMZFUHXKMOZCK-NNWINJLGSA-N 490.637 4.800 0 50 JJAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1OC 1775975085 DIWDAZGJHQVKSD-HXUWFJFHSA-N 455.942 4.579 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4nc[nH]c4[C@H]3c3ccccc3)cc2)cc1C 1875335228 XHKKQYVAZZVFFA-AREMUKBSSA-N 486.597 4.615 0 50 JJAA COc1cccc([C@@H](NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c2ccccc2Cl)c1 1875362761 RJTVAHRDAYHCAR-PUAOIOHZSA-N 485.005 4.714 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 1135318 HHEQSEPPMDZQRA-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA CCc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccccc3n2)cc1 1200471 BFDIEQUQKQXLAS-UHFFFAOYSA-N 473.554 4.541 0 50 JJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F 2728504 GKPVOQLJHWLOIE-UHFFFAOYSA-N 499.823 4.843 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(Cl)c(Cl)c2)cc1 2881016 YUYVNJVXMCEJPH-UHFFFAOYSA-N 493.368 4.865 0 50 JJAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 2881707 UMWPMYXJRYZSHC-ZDUSSCGKSA-N 459.793 4.513 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1ccc(F)cc1)CC2 11998100 WLIROEOMGULCBW-RPWUZVMVSA-N 450.579 4.921 0 50 JJAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14996814 JJFPLMQKZTYZSL-NDEPHWFRSA-N 487.644 4.782 0 50 JJAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229979596 DDAVAODKVWGTQY-ISJGIBHGSA-N 458.514 4.622 0 50 JJAA Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](c3nc4ccccc4n3C)C(C)C)c(Cl)cc12 252539890 OQGKSRLJCYWTAO-HSZRJFAPSA-N 453.926 4.534 0 50 JJAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3cccc(C)c3)CC2=O)cc1 334161350 AIVNADBSZWRFNT-FYYLOGMGSA-N 485.584 4.704 0 50 JJAA CCS(=O)(=O)c1ccccc1Oc1ccc(NC(=O)c2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)cc1 1875360093 YOWJDXMCBQCYJN-OALUTQOASA-N 495.601 4.533 0 50 JJAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)c2cccc(Oc3ccccc3)c2)CCCN1 2356161831 LUZFGWWEAVVXDC-HHHXNRCGSA-N 471.601 4.942 0 50 JJAA Cc1ccc(S(=O)(=O)N(Cc2ccco2)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 629610 BAYVKBSYCYFVRS-NRFANRHFSA-N 474.582 4.948 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 956989 ZDPSBNRWMXTNCI-OAQYLSRUSA-N 460.983 4.674 0 50 JJAA O=C(Cc1cccc2ccccc12)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 1130821 QVIZGWIQPCZZBX-UHFFFAOYSA-N 477.611 4.929 0 50 JJAA Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1 2719950 XVMHQSDMKWQNBK-UHFFFAOYSA-N 484.603 4.669 0 50 JJAA in-vitro COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccco4)c3N2)cc1 2792002 YSFKJAYUDPYZLA-DLBZAZTESA-N 476.484 4.741 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)C2CCCCC2)cc1Cl 2888934 OVSUSIOSBXQGQW-UHFFFAOYSA-N 471.406 4.964 0 50 JJAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2cc(=O)oc4cc(C)ccc24)CC3)c1 12050757 UGVHVJWRXXESFK-QHCPKHFHSA-N 458.558 4.528 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)c1cccnc1)c(C(=O)OC)n2Cc1ccccc1 14748063 YFWGOZKLVNHWNX-JJPRUIFNSA-N 469.545 4.897 0 50 JJAA O=C(c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19891662 QWZBAPZHLHQQRQ-SJLPKXTDSA-N 493.917 4.748 0 50 JJAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3c3ccccc3Cl)ccc2N1C 1875342311 KRGJNLAKRKRDKL-OPAMFIHVSA-N 499.011 4.551 0 50 JJAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O 1131309 WTGSLQQOZYVJHB-UHFFFAOYSA-N 458.580 4.831 0 50 JJAA O=C(CNCc1ccco1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 1160430 RSTYWGSDXDDDMU-UHFFFAOYSA-N 474.380 4.573 0 50 JJAA O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cc(I)ccc1Cl 2830519 RFINEBJGTIBEMB-UHFFFAOYSA-N 485.778 4.672 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2982541 QIXBRDTVISPGDM-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cccc(C(F)(F)F)c2)cc1 2982670 AGPBPZQSDNQWOO-UHFFFAOYSA-N 492.475 4.577 0 50 JJAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(c4ccccc4)CC3)o2)cc1 8612183 HAOLAULZRRDNIU-UHFFFAOYSA-N 477.561 4.949 0 50 JJAA COc1ccc(CN(C(=S)Nc2ccccc2)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 13482128 YPBXENGGNJZRIX-QFIPXVFZSA-N 479.989 4.880 0 50 JJAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 13616269 MBMCTHRJTSVSOJ-RRPNLBNLSA-N 498.539 4.525 0 50 JJAA Cc1cc(=O)c(C(=O)NC2CCCC2)c2n1-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 14975702 RIBMRFOPHKJTGQ-RUZDIDTESA-N 474.582 4.937 0 50 JJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc(OCCO)c2)CC1 14987736 GMUKFTJMNIHTKQ-MHZLTWQESA-N 496.648 4.854 0 50 JJAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 15071780 KMDPQYZPNZPLDD-DEOSSOPVSA-N 463.505 4.955 0 50 JJAA CCCOc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 18093885 MBMZSHPAODEYJH-HXUWFJFHSA-N 474.424 4.978 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1 20599087 UBZFSMFHEKCQMX-SANMLTNESA-N 464.679 4.705 0 50 JJAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1ccc(C(=O)NCc2ccccc2Cl)c(=O)[nH]1 67673421 QZFBVSJZDRYVOW-KRWDZBQOSA-N 475.980 4.541 0 50 JJAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 229969972 OXPBEFBSORMPCY-YSFYHYPLSA-N 479.319 4.985 0 50 JJAA Cc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239287433 CTXLPCRWIFYCLQ-OVMLJTRSSA-N 477.358 4.567 0 50 JJAA O=C(Nc1cccc(C(=O)N2CCc3ccccc32)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 498467571 RSGFIDZBYMVFPG-UHFFFAOYSA-N 478.552 4.578 0 50 JJAA Cc1[nH]nc(-c2ccccc2)c1C(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857703949 XIELJMONUKYPBC-XMMPIXPASA-N 486.616 4.624 0 50 JJAA CC(C)[C@@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 703374 AGMMIVZIOQPGPP-SFHVURJKSA-N 484.375 4.832 0 50 JJAA O=C(O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)c1 826733 IOYPUZDPHAZZJV-UHFFFAOYSA-N 465.314 4.745 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)cc2)cc1OC 839927 MCQCKKAPLYNBRT-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1Br 983162 PXTCPPJEOKZHFP-OAHLLOKOSA-N 489.391 4.750 0 50 JJAA C[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 1156514 YIRSNOJKHCDUFF-MRXNPFEDSA-N 453.633 4.819 0 50 JJAA Cc1cccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 1167209 QBMWUOLFXHHTFQ-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(C(C)=O)cc4)cc3n2)cc1OC 1216330 DNYMNDVBAJMADV-UHFFFAOYSA-N 484.434 4.887 0 50 JJAA CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 1266771 MFJMOYCVPPCYAF-UHFFFAOYSA-N 454.777 4.968 0 50 JJAA COc1ccc(CCNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)cc1OC 2755785 JAHMNORJOFZTCW-LIRRHRJNSA-N 480.512 4.595 0 50 JJAA O=C1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C2(CCCCC2)O1 2870714 CMGOPALARIONDJ-LJQANCHMSA-N 471.351 4.906 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2c(F)cccc2Cl)cc1 3005540 MTIDJNBWLBWPBO-UHFFFAOYSA-N 479.017 4.985 0 50 JJAA CC1(C)C[C@@](CCNC(=O)CC[C@]2(Cc3cccs3)CCC(=O)N2)(c2ccccc2)CCO1 12203042 XZGNPAATMFHAQL-RRPNLBNLSA-N 468.663 4.753 0 50 JJAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN([C@H](C)CCc1c[nH]c3ccccc13)C2 14537951 USFHJWBBMJRYMG-HXUWFJFHSA-N 485.632 4.702 0 50 JJAA O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55529249 KMRCORDLQCRBTH-UHFFFAOYSA-N 480.406 4.789 0 50 JJAA O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC12CC3CC(CC(C3)C1)C2 95495857 VLMHFLIBCSCIRT-QDPBCONJSA-N 489.568 4.880 0 50 JJAA Cn1c([C@H]2CCCCN2C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)nc2ccccc21 115757520 QSHAGGZGZVBJJO-HSZRJFAPSA-N 499.596 4.502 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(SC)cc3)C2=O)cc1 136256408 NCVJUURNGMHNGL-KMDXXIMOSA-N 460.555 4.858 0 50 JJAA COc1cccc(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@H]23)CO4)c1 207895412 XQWCWYBHNSIZOT-PXDATVDWSA-N 460.574 4.885 0 50 JJAA O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1cccc2ccccc12 230007592 DJMFSEKRFSDDHX-QLCOJLISSA-N 458.558 4.875 0 50 JJAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238900244 IDPOBLGKQBGXKZ-BVSLBCMMSA-N 491.584 4.775 0 50 JJAA biogenic COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247825896 JHEWYCSDCSUYTC-BTKWVRSESA-N 495.362 4.512 0 50 JJAA O=C(CSCc1ccc(Br)cc1F)OCc1nnc(-c2cccc(F)c2)o1 1875353909 KMPIUYMLMNWSSJ-UHFFFAOYSA-N 455.280 4.754 0 50 JJAA O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 2325726777 QLLDHXIVROJDLY-UHFFFAOYSA-N 456.420 4.829 0 50 JJAA COc1ccc([C@H]2CCCN2C(=O)[C@H](N)Cc2cc3cc(Br)ccc3o2)cc1F 2325829865 UVONKFMKJUMGPP-RTBURBONSA-N 461.331 4.577 0 50 JJAA Cc1ccc([C@H](O)c2cn(C34CCC(C(=O)N[C@@H]5c6cc(C)ccc6C[C@H]5C)(CC3)C4)nn2)cc1 2325853393 OHLXFKWZPJQCQA-YMOCVBGKSA-N 470.617 4.686 0 50 JJAA COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)cc1OC 865979 HKBGUOOMAFVVLN-KXBFYZLASA-N 464.419 4.952 0 50 JJAA Cc1cc(C)nc(SCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)n1 936088 SMNGFMHTZAUELD-UHFFFAOYSA-N 468.652 4.507 0 50 JJAA O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(=S)NCc2ccco2)CC1 1117482 QUYXFBJTPQLEGE-UHFFFAOYSA-N 454.404 4.634 0 50 JJAA COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 1157780 NJKYGACYYLNNHD-UHFFFAOYSA-N 462.527 4.667 0 50 JJAA COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1176393 HALDGWVRJCJUIE-HXUWFJFHSA-N 469.324 4.848 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSCc1ccc(Cl)cc1 2873915 ZIYVQODBJIMJRE-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA CN1CCc2c(n(C[C@H](O)Cn3cnc(-c4ccccc4)c3-c3ccccc3)c3ccccc23)C1=O 9075609 GEMYLMLESXPANP-HSZRJFAPSA-N 476.580 4.861 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccccc2F)CC3)c1 12097112 GRXKYVDGBIMROB-DEOSSOPVSA-N 463.601 4.610 0 50 JJAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4cccc(Cl)c4)oc3C)c(=O)n(-c3ccccc3)c2n1 12446379 GXQOGDXMXOTUCE-UHFFFAOYSA-N 472.932 4.829 0 50 JJAA C[C@H](CNC(=O)Cc1ccsc1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14982612 UEKGJACVBQFIBV-HXUWFJFHSA-N 484.065 4.850 0 50 JJAA O=S1(=O)CC[C@@H](NCc2cc3cc4c(cc3nc2OCc2cccc(C(F)(F)F)c2)CCC4)C1 14986163 XXBLHGHGPWNXAJ-JOCHJYFZSA-N 490.547 4.598 0 50 JJAA COCCCn1c(C)cc(=O)c(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1CC1CCCC1 15005146 GTDGKMABMIIYQN-MUUNZHRXSA-N 473.617 4.840 0 50 JJAA COc1ccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1Br 19790015 FXDGRKPMSWNBRL-UHFFFAOYSA-N 479.418 4.934 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3cccc(F)c3)cc12 20271952 OXYAFYWCUQPBDD-OXQOHEQNSA-N 482.556 4.738 0 50 JJAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccccc2Cl)CC1 23159262 PQIMYGPYSUGXOG-UHFFFAOYSA-N 481.999 4.589 0 50 JJAA CC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 169807924 LNANSYMQXPWAEI-UHFFFAOYSA-M 451.154 4.841 0 50 JJAA O=C(CSc1nnnn1-c1ccccc1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253392262 UCKDMIDBIWTXCI-YATNJUCZSA-N 486.557 4.764 0 50 JJAA Cc1c(C(=O)N[C@@H](c2ccco2)C(F)(F)F)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 299787149 VJHNKGUNJULRIM-NRFANRHFSA-N 467.451 4.753 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 866927 SYCZMCVQEFVAHG-YGRLFVJLSA-N 454.792 4.771 0 50 JJAA CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc(Cl)cc2)s1 1121142 CVIFOOJIIQNTPC-UHFFFAOYSA-N 485.052 4.734 0 50 JJAA COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)s2)cc1OC 2836344 OAZDZCPXHSYYIO-UHFFFAOYSA-N 478.983 4.500 0 50 JJAA COc1cc(C=O)ccc1OCC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 2866599 MMZKLTJRIQLNTM-UHFFFAOYSA-N 450.438 4.591 0 50 JJAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12159492 FTHJERAKGAVBDH-MHZLTWQESA-N 483.612 4.938 0 50 JJAA COc1ccc(-n2c(CCNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCC2CCCCC2)cc1 12244423 BAXTVHKTMHKLBH-HXUWFJFHSA-N 486.682 4.812 0 50 JJAA CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1 12382364 SHYLRBSBENITDH-UHFFFAOYSA-N 458.002 4.932 0 50 JJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc3sc(N)nc3c2)CC1 12448738 JZBHJZSRSJDMLO-UHFFFAOYSA-N 451.592 4.687 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(F)cc3)cc12 14747574 RIOLLNPIYZBRJK-UZLBHIALSA-N 482.556 4.738 0 50 JJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1 15919339 ZIQOTPFVJFBXON-UHFFFAOYSA-N 457.574 4.997 0 50 JJAA O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 914448001 HGEHIYSDCVYQNV-FQEVSTJZSA-N 490.007 4.805 0 50 JJAA COc1ccccc1N1CCN([C@H]2CCN(Cc3cccc4ccccc34)C[C@H]2CCC(=O)O)CC1 1565512189 HLBRFKJOOSPJMA-VPUSJEBWSA-N 487.644 4.726 0 50 JJAA C[C@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)c1c[nH]c2ncccc12 2325862475 VSOUYGGLYFWRHH-INIZCTEOSA-N 456.527 4.964 0 50 JJAA COc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1C 1049528 ALBANNXBTIDKOU-LJQANCHMSA-N 460.397 4.506 0 50 JJAA Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC(C)C 1440892 XWBSCHJGKJZGNI-MSOLQXFVSA-N 468.928 4.837 0 50 JJAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1Br 2828271 LMENVCXZOBWNET-UHFFFAOYSA-N 479.327 4.650 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)c1 2854718 HNNWVTSJQUNGCK-UHFFFAOYSA-N 482.602 4.970 0 50 JJAA CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2Cc1ccccc1 2886991 OAUDZBSJSKRBCU-MUUNZHRXSA-N 468.484 4.588 0 50 JJAA O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccco2)C1)c1cccc(Br)c1 9293077 CAIZQGFMTJPGEJ-UHFFFAOYSA-N 451.324 4.660 0 50 JJAA Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1 9602657 VBUSMYOJWTVVPF-UHFFFAOYSA-N 480.640 4.589 0 50 JJAA in-vitro O=C(c1ccc(N2CCC(NCC(c3ccccc3)c3ccccc3)CC2)cc1)N1CCC[C@H](O)C1 11790198 PJDAFWGZTYMPER-LJAQVGFWSA-N 483.656 4.674 0 50 JJAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2c(C)nn(C)c2Cl)CC1 12244621 FBDUEJNOJLYMGS-MHZLTWQESA-N 496.099 4.749 0 50 JJAA COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1C(F)(F)F)CCCS3 12371483 JIMHGABWQVIWGO-UHFFFAOYSA-N 488.491 4.513 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3ccc(C)cc3)CC2)N(C)C(=O)c2ccccn2)c1 14991705 HDDPILXILREPDM-MUUNZHRXSA-N 457.618 4.994 0 50 JJAA CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OS(=O)(=O)c1ccccc1 15837188 MRGUODAOXGQZSL-GDNBJRDFSA-N 455.966 4.836 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 16309826 DYWLYELHOZAJQT-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n(-c2ccccc2)n1 16400818 CHVAEHRGPNSARH-UHFFFAOYSA-N 452.396 4.755 0 50 JJAA C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1 52509362 APHGZZPEOCCYNO-UHFFFAOYSA-N 464.957 4.542 0 50 JJAA in-vitro O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 64219224 ODIPEUXZAYGDMU-QHCPKHFHSA-N 451.519 4.634 0 50 JJAA in-vitro CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)C1 101328355 LWHJNCKAYVCXLH-CCLHPLFOSA-N 453.627 4.630 0 50 JJAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)CC1 252486351 JDWHYNQWGDISEI-MHPIHPPYSA-N 454.574 4.878 0 50 JJAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1 1875359001 QHUYYUARKLXLMY-UHFFFAOYSA-N 478.537 4.702 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 1186094 XXBFMBWXHFDGCH-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1ccc(N2CCOCC2)c(Cl)c1 4058284 UWHUPCOSBDHXIN-UHFFFAOYSA-N 489.041 4.758 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2cn3ccsc3n2)CC1 11784746 BOGFBSGYHPEICZ-HSZRJFAPSA-N 494.592 4.672 0 50 JJAA C[C@@H](NC(=O)CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)c1cnc(-c2ccccc2)s1 11882469 QWHFAKVJFAQAPY-NSYGIPOTSA-N 451.567 4.798 0 50 JJAA COC(=O)CCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12021453 OSOXEIBQTCYAMR-FQEVSTJZSA-N 489.018 4.543 0 50 JJAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1OC 12041837 CDFKNFXHOWUWKV-QFIPXVFZSA-N 482.650 4.707 0 50 JJAA CCCCc1nc(CN2CCC3(CC2)C(=O)N(Cc2cccc(OC)c2)C(=O)N3CCC(C)C)c[nH]1 14534149 SLKJUSDEYMOSTN-UHFFFAOYSA-N 495.668 4.606 0 50 JJAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3cccs3)n2C)cc1 14984387 LHHKLSLOYCFXDN-HXUWFJFHSA-N 464.616 4.891 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccccc2)cc1 16691915 QZAGHDHAWCPEHO-UHFFFAOYSA-N 498.670 4.639 0 50 JJAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1)c1ccccc1 169774489 GMDJPIWESFLFBS-UUOWRZLLSA-N 493.007 4.538 0 50 JJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c1 229972820 IDGHCYMBHQVNLW-BHDDXSALSA-N 463.331 4.809 0 50 JJAA O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1cc(-c2ccc3ccccc3c2)on1 1775975127 FBCOASHFTHNYAF-XMMPIXPASA-N 461.949 4.952 0 50 JJAA COc1ccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)c(OC)c1 1200105 ZDQXMDIGEQSJHF-UHFFFAOYSA-N 472.541 4.909 0 50 JJAA O=C(N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)OCc1ccccc1 2116493 MDGKZKJBNXYBGQ-VWLOTQADSA-N 483.520 4.725 0 50 JJAA biogenic CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4cccc(C(F)(F)F)c4)o2)N3)C1 2738092 MJJOOAJVLYCVGG-LJQANCHMSA-N 463.481 4.781 0 50 JJAA Cc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1 8450797 TXEZIOPWRJLNTP-VWLOTQADSA-N 486.641 4.635 0 50 JJAA aggregator COc1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3C)C2=O)c(OC)c1 8451292 VEWVNGSUUMJTMU-GIJQJNRQSA-N 463.353 4.881 0 50 JJAA COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3cccc(C)c3)n2)cc1OC 8612126 HBJMSSJXNSUZDI-UHFFFAOYSA-N 486.557 4.997 0 50 JJAA Cc1cccc2cc(CNC[C@@H](C)c3ccccc3)c(N3CCC(N4CCC(O)CC4)CC3)nc12 11996199 DNHBHMNNJRLVTD-HSZRJFAPSA-N 472.677 4.862 0 50 JJAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)n1 12204564 ZGZKQPMWKPQNIW-VWLOTQADSA-N 451.574 4.640 0 50 JJAA COc1ccc(CCN2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 15320057 JLGXJGWIDLRPEK-HSZRJFAPSA-N 495.938 4.896 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1O 16115569 PGQWNKIINMQMSO-YVLHZVERSA-N 491.363 4.537 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 16393925 YKOXAXVNOPMTNR-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 20119690 HDAZODQFVJMAQN-SSEXGKCCSA-N 485.672 4.988 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 52508227 IOLBCFZNMMGGCA-OPAMFIHVSA-N 466.534 4.583 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4C)O[C@H]3C2=O)sc(C)c1C 229969151 QKGHOTIOQYKHCM-YTFSRNRJSA-N 490.581 4.901 0 50 JJAA Cc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C 239159594 MKJIETLUFLKCEG-KEKSMWEKSA-N 476.569 4.735 0 50 JJAA CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)CC1=O 1875253097 YAARXOQZUWWVQM-PXNSSMCTSA-N 489.538 4.504 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c(OC)c1 654428 ANQOAWRGGAAXLH-UHFFFAOYSA-N 476.554 4.691 0 50 JJAA O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc(I)c1 724583 ATOHTXDQNOHKKE-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 1101562 JGBPLHTYGSSWNI-FGEXJBCWSA-N 472.338 4.589 0 50 JJAA Cc1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)ccc1Br 1125892 ZCZUDERSICCOQT-UHFFFAOYSA-N 481.803 4.849 0 50 JJAA COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)c2ccccc2)c1 1177730 NQVZYVOZQUYSBM-MHZLTWQESA-N 493.563 4.927 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1cccc(F)c1 1196911 SFRGUCOBZXSENB-UHFFFAOYSA-N 463.328 4.950 0 50 JJAA COc1ccccc1NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 1422937 YWXJSRHNYYWZRV-UHFFFAOYSA-N 450.922 4.907 0 50 JJAA CC[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 1427415 BWUWUBCPCBXHCN-QFIPXVFZSA-N 458.587 4.731 0 50 JJAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cccc(I)c1 2881412 DDSBAMYENILPGP-UHFFFAOYSA-N 472.261 4.725 0 50 JJAA COc1ccc(F)c(C[C@@]2(CCC(=O)N[C@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)c1 11787938 ZWYGTCUPXOTFLR-GGXMVOPNSA-N 474.576 4.906 0 50 JJAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C(=O)OCC)c1C 14186412 GGMZQWADKCZTQH-UHFFFAOYSA-N 499.614 4.906 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(F)c(F)c2)n1C[C@H]1CCCO1 14878601 QRXJJVWSDJZFSW-HXUWFJFHSA-N 458.578 4.968 0 50 JJAA CCCOC(=O)N[C@@H](O[C@@H](NC(=O)OCCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 25631004 HQLKAFIOCDNOON-OCAPTIKFSA-N 483.003 4.668 0 50 JJAA C[C@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23 253396568 BEAGMBWXZFJQQC-OKILXGFUSA-N 492.522 4.805 0 50 JJAA COc1ccc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1 253470936 INCLXTJANGEDRJ-QFIPXVFZSA-N 461.489 4.527 0 50 JJAA CCOC(=O)c1s/c(=N\c2ccc(C)cc2)n(C(=N)Nc2nc(C)c3cc(OC)ccc3n2)c1C 253495456 FJZQQDADWGUBOT-FVDSYPCUSA-N 490.589 4.731 0 50 JJAA CC(=O)N1c2ccc(S(=O)(=O)N3C[C@H](c4ccccc4)O[C@@H](c4ccc(F)cc4)C3)cc2C[C@@H]1C 1875256824 RWWRYJJCLOZWFD-IYYJOCMQSA-N 494.588 4.627 0 50 JJAA CC1(C)OCC[C@H]1n1nc(-c2ccc(Cl)cc2)nc1CCCn1c(=O)oc2ccccc21 1875348589 WCYJWVJHNZOCMS-HXUWFJFHSA-N 452.942 4.879 0 50 JJAA CO[C@@H]1C[C@@H]2CN(C(=O)c3cc(-c4ccccc4C)nc4c3cnn4C(C)C)Cc3cccnc3N2C1 2325757669 HVLMHBUQSPZGCH-FGZHOGPDSA-N 496.615 4.632 0 50 JJAA CCOc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c2ccccc2n1 654273 WGLAVXMPBDEVRX-HSZRJFAPSA-N 461.415 4.721 0 50 JJAA Cc1cc(C(=O)N2CCC[C@@H](COc3cccc(CN(C)Cc4ccc5ncccc5c4)c3)C2)n(C)n1 11839590 UNJPMXBPSFBGAN-RUZDIDTESA-N 497.643 4.840 0 50 JJAA C[C@@H]1NC(=O)N[C@H]1CCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 12417183 UOOFLYDKVMOSIY-KXBFYZLASA-N 476.499 4.917 0 50 JJAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCCC[C@@H]4c4cccnc4)c3C)nc1-2 14988011 NWUZKLADPYSMRX-RUZDIDTESA-N 480.572 4.507 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCSCc2ccco2)cc1 16156626 AQFDZEQOBZXJDO-UHFFFAOYSA-N 479.023 4.562 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)cc1 20551446 SJBCDSHAKVPJHS-KRWDZBQOSA-N 457.555 4.939 0 50 JJAA O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccc(F)cc2)CC1 20806317 MYVTZKUEJQZPIL-ATVSQVCMSA-N 464.625 4.855 0 50 JJAA O=C(CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 74938230 ODIPEUXZAYGDMU-HSZRJFAPSA-N 451.519 4.634 0 50 JJAA CCc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2Cl)cc1 239402521 QTJBTYXBPTWHGP-FSQCBZKWSA-N 460.961 4.560 0 50 JJAA COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC 245226253 MGXWFQMOWOODPK-OEQAEZTDSA-N 482.621 4.636 0 50 JJAA biogenic,in-vitro CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 245242009 WMJXQRPCJIKEFN-UXLLHSPISA-N 495.266 4.556 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc(OC)c1OC 253415106 ZRAWZNDFONIPGO-GOSISDBHSA-N 458.466 4.927 0 50 JJAA biogenic O=C(O)C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 1875257521 PJAZWUGDAHWPQT-VXKWHMMOSA-N 450.922 4.533 0 50 JJAA O=C(NC[C@H]1CCCCN1C(=O)Cc1csc(Nc2ccc(Cl)cn2)n1)Nc1ccccc1 1875353134 KOOFGHPVDAFVEP-LJQANCHMSA-N 485.013 4.680 0 50 JJAA Cc1ccnc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Br)c1 1063479 BFALWFGRSYSUEF-UHFFFAOYSA-N 466.217 4.726 0 50 JJAA CC(C)S(=O)(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 1124818 VHUDNWMTBWGTQP-UHFFFAOYSA-N 462.527 4.943 0 50 JJAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1183231 VCKNHFPTBKPYBY-UHFFFAOYSA-N 457.349 4.906 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc6c(c5)CCC6)o4)nc3c2c1C 2799287 QMYQYRRPRHFXHG-UHFFFAOYSA-N 460.515 4.762 0 50 JJAA CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(Cl)cc3c2=O)cc1 8603566 DUPPVLSNXJKNQR-UHFFFAOYSA-N 488.927 4.816 0 50 JJAA COc1ccc(NC(=S)N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 13482443 TXELNSOHDLUYGH-SNQZOLJRSA-N 458.798 4.508 0 50 JJAA aggregator CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2Cl)CC1 13946277 SYMBQYVQKFDEOX-UHFFFAOYSA-N 458.002 4.714 0 50 JJAA CCCc1cc(C(=O)NCc2nc(-c3ccccc3NC(=O)c3cc(C)oc3C)oc2C)no1 14880578 CJBJAOXOVNBXJG-UHFFFAOYSA-N 462.506 4.983 0 50 JJAA CSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)c(N3CCCC3)nc2c1 14881171 OCGOKZZJCLTFEN-FQEVSTJZSA-N 451.592 4.971 0 50 JJAA Cc1nc(N2CCC(C(=O)NCCc3cnn(-c4ccccc4)c3)CC2)nc2ccc(C(C)C)cc12 14990985 SECUFBZACWMMFE-UHFFFAOYSA-N 482.632 4.823 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 15659520 YJWVLOYIWIYODP-DLBLZJNESA-N 488.996 4.605 0 50 JJAA CC(C)c1ccc([C@H]([C@H]2C(=O)c3ccccc3N(C)C2=O)[C@@H]2C(=O)c3ccccc3N(C)C2=O)cc1 252458345 AWSGOWHKJVOMEJ-OOSCYNTBSA-N 480.564 4.845 0 50 JJAA COc1cc(NC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)ccc1N1CCOC1=O 2325721777 YZWGHBUZILPOEK-UHFFFAOYSA-N 472.545 4.536 0 50 JJAA O=C(N[C@@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861731 ZAZPUMNUJQVTEJ-SANMLTNESA-N 483.959 4.658 0 50 JJAA COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 1049822 DORRUFRFLCIVIX-UHFFFAOYSA-N 479.945 4.557 0 50 JJAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 1104016 VMDCDJCIUOCPQH-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA COc1ccc(CCNC(=O)c2ccccc2OCC(=O)Nc2c(C)cc(C)cc2C)cc1OC 1124140 GDYIHHUEYDVEDY-UHFFFAOYSA-N 476.573 4.619 0 50 JJAA CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC)c(COC)oc3c3ccccc23)cc1 1157599 KECZSVGIDPRYQA-UHFFFAOYSA-N 469.515 4.719 0 50 JJAA COc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1cc2ccccc2o1 1169965 IVJYBWZYJPNHMA-UHFFFAOYSA-N 463.490 4.960 0 50 JJAA C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2079148 DNMGTOZKYIWVOW-SSDOTTSWSA-N 493.101 4.850 0 50 JJAA O=C(N[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 2567693 DLOGILOIJKBYKA-QGZVFWFLSA-N 477.385 4.917 0 50 JJAA in-vitro Cc1ccc(SCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2947310 KFUHFESUEFTLPU-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 9261220 MOJBPYNDQVFFFA-UHFFFAOYSA-N 496.395 4.713 0 50 JJAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(CCc3ccccc3)CC2)N1Cc1ccccc1 14751887 OEXBEDIYBDSZEN-UHFFFAOYSA-N 482.628 4.556 0 50 JJAA O=C1c2cccc(N3CCN(C/C=C/c4ccccc4)CC3)c2C(=O)N1Cc1cccc(Cl)c1 14989316 OCLJLVMUPRHKIY-UXBLZVDNSA-N 471.988 4.972 0 50 JJAA O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCOCCSc1ccc(Cl)cc1 16393134 ZPGCHPUMBXQOMG-UHFFFAOYSA-N 466.990 4.944 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](NCc1ccccc1Cl)CC3 19885540 HBFQIQGIPIXTQM-KRWDZBQOSA-N 453.970 4.946 0 50 JJAA Cc1cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c(C)cc1Br 239412358 SPAAWVIATUDGCZ-XEAGOBSMSA-N 491.385 4.876 0 50 JJAA O=C(N[C@@H](C(=O)O[C@@H](C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 390832751 YYBPBAIYTKUNKX-KAYWLYCHSA-N 478.548 4.759 0 50 JJAA O=C(Nc1nnc(Cc2cccc(F)c2)s1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 410049430 ZDGBENZGGSRQJT-IBGZPJMESA-N 474.561 4.912 0 50 JJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCC(c3nc4ccccc4o3)CC2)CC1 1775942332 ABXBGHKWLVKUDD-XUTJKUGGSA-N 457.574 4.996 0 50 JJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(n4ccnc4)CC3)c12 1875317676 HNFHZOTTWOBZSX-UHFFFAOYSA-N 455.440 4.891 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(OC)ccc4OC)cc3N2)cc1 1070618 FCPCJDBDPGXERL-JXFKEZNVSA-N 476.455 4.822 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCC1 1165943 SYAMRGOUQFVFGZ-UHFFFAOYSA-N 455.407 4.633 0 50 JJAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1 1179699 UMSWRBKLYZCSAR-UHFFFAOYSA-N 453.774 4.748 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1206840 MZWIGYAECJLUPM-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc(C(N)=O)c1C 2767607 FWINZEPMEHXKFE-LJQANCHMSA-N 454.573 4.804 0 50 JJAA CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2841356 WRLYRADWVVWUFL-LJQANCHMSA-N 491.539 4.692 0 50 JJAA Cc1cc(C)cc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)c1 2994847 SFYOGOSHUVKVCQ-UHFFFAOYSA-N 468.644 4.548 0 50 JJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2sccc2C)cc1 8599716 IKTYDYUVKWOKLZ-JOCHJYFZSA-N 477.586 4.864 0 50 JJAA C[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccccc1)S(C)(=O)=O 9678945 DQQNXXCAGXSUKP-DKERFCRFSA-N 452.620 4.948 0 50 JJAA COc1ccc([C@@]2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1 11682492 QAKVGHCHHKKDBQ-SSEXGKCCSA-N 483.612 4.760 0 50 JJAA in-man COCc1ccc(C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)o1 11983243 ZSXADZMSCVTSCZ-UHFFFAOYSA-N 458.559 4.748 0 50 JJAA C[C@H](CN1CCC(O)(c2ccc3oc(C(=O)NCc4ccncc4)cc3c2)CC1)c1ccccc1 12038740 JCONUNUAAJKBNF-OAQYLSRUSA-N 469.585 4.845 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2nc3ccccc3s2)c(CCc2ccccc2)n1Cc1ccncc1 12152739 YOVOUUMQRUOHDJ-UHFFFAOYSA-N 494.620 4.925 0 50 JJAA COc1cccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 14186133 ZCSCCQIXXDPHPW-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA COCc1ccc(C(=O)N2CCc3c(cc(-c4cccc5nc(C)ccc45)c(=O)n3CC3CC3)C2)o1 14532612 ARPDVCBDHYQLHT-UHFFFAOYSA-N 483.568 4.720 0 50 JJAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(CC3CCCCC3)CC2)N1CCc1ccccc1 14535580 XASJATSNOLJQQZ-UHFFFAOYSA-N 460.622 4.503 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)N1CCCC1)c1cccc2ccccc12 16286377 MPGGTVCBXUDXTJ-UHFFFAOYSA-N 470.310 4.933 0 50 JJAA CCCc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c(-c2ccc(Cl)cc2)n1 169756976 RZLFLTLOFWZNIR-UHFFFAOYSA-N 460.759 4.917 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549852 HAOYILUZYVJOQC-ZUVQJFRASA-N 495.362 4.512 0 50 JJAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247710687 JCEUZSXNHHHTGS-CZYKHXBRSA-N 478.426 4.697 0 50 JJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1 334161435 ZKGLLAXESRZBLT-HHHXNRCGSA-N 467.525 4.825 0 50 JJAA COc1ccc(-c2nc(-c3cn(C)c4cc(OC)c(OC)cc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1772491550 YNGFZHWYCWXLQH-UHFFFAOYSA-N 487.512 4.895 0 50 JJAA CN1CCO[C@H]([C@@H](NC(=O)Nc2cccc(C[S@@](=O)c3ccccc3)c2)c2ccc(Cl)cc2)C1 1875325625 QVZBBEIBAPAHCZ-JCGBMYGUSA-N 498.048 4.841 0 50 JJAA CC(C)(C)n1ncc(C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)cn2)c1-c1ccccc1 1875352616 NCVHLKPYNRIKSE-UHFFFAOYSA-N 455.518 4.844 0 50 JJAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)OC2(CC(C)(C)NC(C)(C)C2)[C@]1(C)O 718619 UDRJPFOVXLSABQ-QFIPXVFZSA-N 483.531 4.758 0 50 JJAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 1066584 ZGIOQPBJUMJEDZ-UHFFFAOYSA-N 451.577 4.557 0 50 JJAA COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 1079287 UMBXSACJCWHRGS-UHFFFAOYSA-N 458.967 4.696 0 50 JJAA COc1cc(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc(OC)c1OC 1121490 MMWNXRNQOWUTFT-UHFFFAOYSA-N 494.613 4.878 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O)c1ccc(F)cc1 1155500 VXSIMLAVKJVIQI-UHFFFAOYSA-N 472.255 4.973 0 50 JJAA COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 2332946 ZJARKCJKNFPEGN-NRFANRHFSA-N 451.862 4.802 0 50 JJAA Cc1ccsc1CN1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 11815435 NDOMIKCVPZQQKF-VWLOTQADSA-N 457.615 4.597 0 50 JJAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc1C 11881235 ROZMBXLKIQRZOI-FTJBHMTQSA-N 460.574 4.630 0 50 JJAA CC[C@H](NC(=O)c1cc(NC(=O)COC)c2c(c1)nc(-c1ccccc1)n2C)c1cccs1 12152069 WLMGZMYDPYZJPA-SFHVURJKSA-N 462.575 4.768 0 50 JJAA COCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1 12190543 QYDPHNOSCLKEDW-UHFFFAOYSA-N 474.582 4.952 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C/C=C/c3ccccc3)CC2)N1Cc1ccccc1 14531576 AHVDUNRKJMAXEW-NTEUORMPSA-N 466.585 4.594 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)N(C)C(=O)c2ccco2)c1 15069462 CUXAXJHBGHRKAD-MHZLTWQESA-N 489.616 4.842 0 50 JJAA COc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1)C2 39442544 VBPXCVHWHAIKRX-CYFREDJKSA-N 466.553 4.739 0 50 JJAA O=C(Nc1nnc(S)s1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 1776002297 NWPYCULOMOFKPH-UHFFFAOYSA-N 494.929 4.552 0 50 JJAA Cc1ccc(Cl)cc1Oc1ccccc1CN(C)C(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1 1875345552 BHEUPJBYDGAMLE-SFHVURJKSA-N 476.964 4.738 0 50 JJAA CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NCc2nnc(-c3cc(O)c4ccccc4c3)o2)C1(C)C 1875359200 XUHJLGDUCGADDV-FXAWDEMLSA-N 452.555 4.624 0 50 JJAA O=C(N=c1cc(-c2ccc(Cl)cc2Cl)[nH][nH]1)[C@@H]1C[C@]12CCN(C(=O)OCc1ccccc1)C2 2325875698 ZRPRRLBSASNVCK-UUOWRZLLSA-N 485.371 4.793 0 50 JJAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccccc1Cl 866175 BIELEMKJLDICFV-UHFFFAOYSA-N 457.964 4.613 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(O)cc3)n2)cc1OC 919934 VHNUHBHXSBCRKD-UHFFFAOYSA-N 465.453 4.616 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC 919976 XKRZMFYVKQHCQZ-UHFFFAOYSA-N 493.463 4.639 0 50 JJAA COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OCc3ccccc3)cc2)c(OC)c1 1057845 XIABTESQRUHDFE-AREMUKBSSA-N 497.555 4.802 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1 2259817 VJCRMWVBOMDUAA-UHFFFAOYSA-N 467.497 4.793 0 50 JJAA CCOC(=O)C1CCN(c2nc3ccccc3nc2Nc2cc(C)nn2-c2ccccc2)CC1 9065130 HXWBIJAWEHSOAE-UHFFFAOYSA-N 456.550 4.647 0 50 JJAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N3CCC[C@@H](c4ccccc4)C3)c2n1C 12243322 HMIASULYZCXZQA-HSZRJFAPSA-N 496.611 4.921 0 50 JJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(OC)c1OC 12371636 FCVVVVJZXRAAPE-UHFFFAOYSA-N 495.616 4.823 0 50 JJAA Cc1[nH]c2ccccc2c1CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2CC(C)C 14530498 WESHISRNTHOXMY-UHFFFAOYSA-N 487.648 4.759 0 50 JJAA COc1cccc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2C)c1OC 328600708 ZAQGLWXMFWYETO-JOCHJYFZSA-N 450.560 4.861 0 50 JJAA COCCCNC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525565 IGENMVDLKGZRKB-QILQSDMXSA-N 463.703 4.546 0 50 JJAA COc1cc(C(=O)N2CC(NC(=O)OCc3ccccc3)C2)ccc1OCc1ccccc1Cl 1875320060 FCAYBPTXSYAQGA-UHFFFAOYSA-N 480.948 4.678 0 50 JJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3N2)c1 884125 RTFBTXMAKKBYMS-FGZHOGPDSA-N 485.510 4.514 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ncn(Cc5ccccc5C)n4)c3n2)cc1 2795312 HSCNDHFHQPJVPX-UHFFFAOYSA-N 489.486 4.543 0 50 JJAA O=C(NCc1cccc(Cl)c1)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 8583898 UXZKBNMIJVLNPH-UHFFFAOYSA-N 469.973 4.783 0 50 JJAA Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c(C)n1C 8605007 WDAIXRBDLRISGI-UHFFFAOYSA-N 459.656 4.648 0 50 JJAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C/C=C/c1ccccc1OC)CC2 11963889 JVKFHBVSUCWWMV-PIVXENDKSA-N 492.660 4.601 0 50 JJAA CC1(C)C[C@@](CCNC(=O)CC[C@@]2(Cc3ccc(F)cc3)CCC(=O)N2)(c2ccccc2)CCO1 12099105 FZFYDGBOFHYIEC-VMPREFPWSA-N 480.624 4.831 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2cccc(F)c2)C4)cs1 12099461 HYBIGEMFUFNQAY-RDTXWAMCSA-N 468.623 4.661 0 50 JJAA CC(=O)c1ccc(OCC(=O)NCc2nc(-c3ccc(NC(=O)Cc4ccccc4)cc3)oc2C)cc1 12202141 CIPAGWCYCRNLNW-UHFFFAOYSA-N 497.551 4.729 0 50 JJAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c(OC)c1 12450529 MNTGFLVLRVZTPE-HSZRJFAPSA-N 482.650 4.707 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](N(C)CCc2ccccc2)C4)cs1 14987443 ZRXFHCBPIVOWTO-QFBILLFUSA-N 464.660 4.864 0 50 JJAA CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 16361389 WPCIMMNAOZGVLL-UHFFFAOYSA-N 465.015 4.839 0 50 JJAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(C)cccc3Cl)n2)ccc1C 16650879 YAWACWYXHKSBFT-INIZCTEOSA-N 452.942 4.729 0 50 JJAA Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 18209924 OMISKLSNHKSEHU-WOJBJXKFSA-N 496.493 4.594 0 50 JJAA O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 22358296 OOSBUNAVTLVDAW-UHFFFAOYSA-N 488.551 4.843 0 50 JJAA CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 68711428 SDGJBAUIGHSMRI-UHFFFAOYSA-N 496.999 4.775 0 50 JJAA in-vitro CC(C)C[C@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2[nH]1 218252241 BXNQBVYBZWOQCP-FQEVSTJZSA-N 475.014 4.664 0 50 JJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC)c(OCC)c5)no4)cc3CO2)cc1 263616766 KKWLDPRCFISKTH-QHCPKHFHSA-N 462.506 4.678 0 50 JJAA Cc1ccc(-c2cc(C(=O)Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3ccccc3n2)cc1 918578027 DDZGUOWZJTVABE-HHHXNRCGSA-N 450.498 4.517 0 50 JJAA Cc1ccc(Oc2ccc(NC(=O)N[C@@H]3CCCN(c4ccccc4Cl)C3=O)cc2)nn1 1200638194 COQXUPVNYXKEDT-LJQANCHMSA-N 451.914 4.548 0 50 JJAA CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CC(=O)N(COC)c1c(CC)cccc1CC 1772765511 HINGZXUSNMJCQT-XMMPIXPASA-N 476.621 4.872 0 50 JJAA CC[C@@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O 955607 WBVZKMVUCDCKGZ-IBGZPJMESA-N 491.569 4.722 0 50 JJAA COC(=O)Cc1c(C)c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2oc1=O 1131418 CUIBXOAVCSOXQO-UHFFFAOYSA-N 483.826 4.507 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1OC 1143963 VRSOLLCGQWIFIZ-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(F)cc1 1148377 ZKWISBFLYHPYAR-UHFFFAOYSA-N 456.520 4.581 0 50 JJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)c1 3053042 PJDAVJQEGCGQPW-QGZVFWFLSA-N 460.814 4.725 0 50 JJAA COc1cccc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1OC 12218976 VLEJJERBNMQAKY-INIZCTEOSA-N 455.507 4.508 0 50 JJAA CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1 12411640 ZBRBLIJZOTUVKM-UHFFFAOYSA-N 477.344 4.851 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@@H](C)CC(F)(F)F)CC2 14538889 RZMTYEKURFBUQW-IBGZPJMESA-N 491.554 4.816 0 50 JJAA O=S1(=O)[C@H](C(O)(c2ccccc2)c2ccccc2)CC[C@@H]1C(O)(c1ccccc1)c1ccccc1 16954698 NOQHCWDNIPRXMN-HNRBIFIRSA-N 484.617 4.804 0 50 JJAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc2ccccc2c1 20602113 BNZNEAQBQPTZPN-UHFFFAOYSA-N 479.602 4.507 0 50 JJAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OCC)cc1)C(Cl)(Cl)Cl 25758746 XUJBFHPIFIAZMA-KRWDZBQOSA-N 482.861 4.933 0 50 JJAA O=C1N[C@H](c2ccc(-c3ccccc3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169703983 IOACSLMWJMVTPK-UEXGIBASSA-N 464.827 4.704 0 50 JJAA C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1ccc(C(C)(C)C)cc1 211814704 OFPFQWWHXBEBLJ-ZVHZXABRSA-N 477.346 4.723 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c1C 239339091 LRLCPHPZBMLALS-BVPHUKPHSA-N 491.385 4.876 0 50 JJAA Cc1ccc(Cn2c(-c3cccnc3)nnc2N2C[C@H](CCN3CCCC3=O)c3ccccc32)cc1 1875331022 LSXJYFHBJXJBGB-DEOSSOPVSA-N 478.600 4.945 0 50 JJAA CSCc1nc(CCc2nc(-c3cccs3)no2)n(-c2ccc(OCC(F)(F)F)cc2)n1 1875348026 GAESPIJHEINAGQ-UHFFFAOYSA-N 481.525 4.968 0 50 JJAA Cc1cc(F)ccc1[C@H](C)n1cc([C@@H](C)NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)nn1 2325853687 ZDGWHMQLKINODI-MOPGFXCFSA-N 483.551 4.619 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1 647603 FPZUTWRQVMVXHY-RTWAWAEBSA-N 456.468 4.751 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccccc2)cc1Cl 1117403 VYHDNMZNTSMKPY-UHFFFAOYSA-N 477.007 4.905 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)Cc2ccccc2)cc1 1161839 MFKSBLUTPOUKHI-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 2805633 FDRIYVBKODMFBT-UHFFFAOYSA-N 485.964 4.851 0 50 JJAA CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 2848122 JUFMPYQXJLZYRB-UHFFFAOYSA-N 452.576 4.648 0 50 JJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1 2868990 HTKXZKUOJAZHKK-UHFFFAOYSA-N 476.581 4.841 0 50 JJAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1ccc(OC[C@@H]2CCOC2)cc1)Cc1cccnc1 11786099 GWDCTZWZONCPOM-XMMPIXPASA-N 468.557 4.525 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1Cl 11996078 DMEYYEVQMITXRK-XLIONFOSSA-N 470.997 4.997 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12202531 KHGILFYXTCKREI-HHHXNRCGSA-N 455.602 4.612 0 50 JJAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN([C@@H](C)CCc1c[nH]c3ccccc13)CC2 14742602 FKUACUUGCNHQGV-NRFANRHFSA-N 484.644 4.775 0 50 JJAA COc1cc(CC(=O)NC[C@H]2Cc3cc(-c4ccsc4)cc(Cl)c3O2)cc(OC)c1OC 14965256 VTWITXQHIRPBDP-GOSISDBHSA-N 473.978 4.757 0 50 JJAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)c1 14994972 CLJSPYUGHDRYJL-UHFFFAOYSA-N 455.558 4.550 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4c(F)cccc4F)c(C)o3)cc2)o1 15007554 MOEYAHVBHFSREQ-UHFFFAOYSA-N 481.455 4.850 0 50 JJAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Br 15768452 AZLKTUPGXKNOJI-XSFVSMFZSA-N 465.303 4.557 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(F)cc1 16448048 UGPNYEHYDQZLEQ-AWEZNQCLSA-N 475.977 4.621 0 50 JJAA COc1ccc(OC)c2c(C)cc(N3CCC(O)(c4ccc(Br)cc4)CC3)nc12 16667845 YQZHJHJTFYWFED-UHFFFAOYSA-N 457.368 4.811 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CSc2nc(O)cc(CSc3ccc(C)cc3)n2)cc1 18116699 CJLZYUFIDJLHTQ-UHFFFAOYSA-N 469.588 4.690 0 50 JJAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H]4CN(C(=O)CCc5ccccc5)CC[C@@H]43)cc2)n1 43630942 VJEMNHUDQPBDHR-BDYUSTAISA-N 470.617 4.575 0 50 JJAA CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 74938000 OLBBXRXTYWLDPL-ZEQRLZLVSA-N 466.578 4.555 0 50 JJAA CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 1875341037 DAFVCJWKHSYPRH-SFHVURJKSA-N 472.998 4.857 0 50 JJAA COc1cc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc(OC)c1OC 972716 OIQFYPUMCFWHSQ-UHFFFAOYSA-N 452.898 4.660 0 50 JJAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1 1064602 HMKRUGNPUATMAE-UHFFFAOYSA-N 454.979 4.956 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 1114411 SYYINAALMBDHPD-UHFFFAOYSA-N 474.623 4.591 0 50 JJAA Cc1nnc2sc(-c3ccc(NC(=O)c4cc(I)ccc4Cl)cc3)nn12 1116147 SQOUFQACOYRCLH-UHFFFAOYSA-N 495.733 4.672 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 1250748 NKOSOLKFMDHTOI-UHFFFAOYSA-N 450.903 4.743 0 50 JJAA Cc1ccccc1N(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc(Cl)cc1 2879136 KMZUJCFWCDROMQ-UHFFFAOYSA-N 450.894 4.761 0 50 JJAA COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccc(Br)cc3C)C2=O)c1 8451294 BDKUMSMYUQLINH-VCHYOVAHSA-N 463.353 4.881 0 50 JJAA Cc1cc(CN(C)C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)on1 11912870 QWAUVKVAAIWXPR-UHFFFAOYSA-N 457.534 4.972 0 50 JJAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1 12004661 NNSGTUSDURZEGU-JOCHJYFZSA-N 459.512 4.582 0 50 JJAA CO[C@H](C(=O)N1CCC[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H]21)c1ccccc1 12037624 UUSKXCPGDLDYMB-HJNYFJLDSA-N 460.496 4.546 0 50 JJAA Cc1cc(C)n(CCCNCc2cc3ccc(F)cc3n(Cc3ccccc3Cl)c2=O)n1 12099019 WASJZFIAEQCKMW-UHFFFAOYSA-N 452.961 4.836 0 50 JJAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N(C)Cc3ccc(F)cc3)c21 12217460 RJLBUCXWWFCSLL-UHFFFAOYSA-N 480.565 4.577 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cc5ccccc5[nH]4)CC3)C2=O)cc1 14741146 VIZHSCCQHLRHSA-UHFFFAOYSA-N 474.605 4.632 0 50 JJAA C/C(=C\c1ccco1)CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1 14881613 UYEQPNQQJGQRQV-CUPKDKKMSA-N 475.637 4.967 0 50 JJAA O=C(Cc1cccnc1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 14978859 SZRWXBKODNVHQP-SSEXGKCCSA-N 464.565 4.911 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2)cc1 16217276 DYSUAPIDBYWBQF-UHFFFAOYSA-N 482.455 4.687 0 50 JJAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N(C)Cc2nnc(-c3ccccc3)o2)C4)cc1 20137922 SWOOXYWDBGQSEW-NRFANRHFSA-N 497.624 4.854 0 50 JJAA CSc1ccc2cc(CNC[C@@H](c3ccncc3)N3CCOCC3)c(OCC(C)C)nc2c1 20254739 GDJWDOVHKRAQHQ-VWLOTQADSA-N 466.651 4.550 0 50 JJAA COc1ccc2c(c1)C1=C([C@H](c3ccc(F)cc3)N3NC=NC3=N1)[C@@H](c1ccc(OC)c(OC)c1)O2 25784079 DAAXVBZELHFENA-IZZNHLLZSA-N 486.503 4.656 0 50 JJAA O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)C1 116493920 CIEPYYOXNIKYGH-VQTJNVASSA-N 477.540 4.526 0 50 JJAA COCO[C@]12C=C([C@]3(O)C[C@H]4CC[C@@]3(/C=C/Oc3ccc(OC)cc3)C4(C)C)CC[C@@H]1OC2 257355920 DODJAPNCWWIEPU-FBBRIIDLSA-N 456.579 4.623 0 50 JJAA C[C@@H](NC(=O)c1ccc(N2CCC(NCc3cn4ccccc4n3)CC2)cc1)c1ccccc1 299788715 ZRCRYKVMSTUPLA-OAQYLSRUSA-N 453.590 4.584 0 50 JJAA CN(C)c1cccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)c1 1309822633 PCXQAOKLFJAVNC-JOCHJYFZSA-N 459.409 4.925 0 50 JJAA Cc1nc2cc(Cl)ccc2cc1C(=O)Nc1ccc(Oc2cccc(-c3nn[nH]n3)c2)nc1 2325871557 QDBSPQFDOCBOHH-UHFFFAOYSA-N 457.881 4.816 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)c(OC)c1 646981 BLPNWOCPESHUJL-MJGOQNOKSA-N 464.419 4.952 0 50 JJAA COc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1104025 KMHQVYHGPDLDDO-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)sc2c1[C@@H](C(=O)OC)CC2 1787254 HIMCBEMZESJBIJ-KXBFYZLASA-N 479.554 4.811 0 50 JJAA O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O 2994643 GWNJSDGJHRSQFT-PXNMLYILSA-N 482.739 4.802 0 50 JJAA O=C(NCc1ccccc1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(S)nc2c1 3630253 IFNVTSPDMUUAFY-UHFFFAOYSA-N 455.461 4.623 0 50 JJAA in-vitro O=S1(=O)[C@H](C(O)(c2ccccc2)c2ccccc2)CC[C@H]1C(O)(c1ccccc1)c1ccccc1 5052534 NOQHCWDNIPRXMN-NSOVKSMOSA-N 484.617 4.804 0 50 JJAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2C(F)(F)F)c(OC)cc1Cl 9905571 RZUIWGLRIXSCJK-LJQANCHMSA-N 493.873 4.895 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 11791176 MAKIDYQRHYMTEY-JOCHJYFZSA-N 487.629 4.619 0 50 JJAA C[C@@H](CN1CCC(O)(c2ccc3oc(C(=O)NCc4ccncc4)cc3c2)CC1)c1ccccc1 12038736 JCONUNUAAJKBNF-NRFANRHFSA-N 469.585 4.845 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@@H]2CCCc3ccccc32)c(CC2CCCC2)n1CCCN1CCCC1=O 12156376 WSGSHTBKFNPAMD-RUZDIDTESA-N 489.660 4.709 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(N[C@@H](C)CC(C)(C)OC)cc12 14540532 AFOGTNSDWMGWOU-JENIJYKNSA-N 488.629 4.602 0 50 JJAA O=C([C@H]1Cc2ccccc2O1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14995388 VHTKVCMPFYVCBR-JYFHCDHNSA-N 462.553 4.915 0 50 JJAA O=C(c1ccccc1C(F)(F)F)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 20231866 MNJKUNIJOACDKD-UHFFFAOYSA-N 499.533 4.654 0 50 JJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)[C@H]4Cc5ccccc5O4)c3)CC2)c1C 55073044 CKIDLCHWTIRVPU-SSEXGKCCSA-N 499.655 4.514 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OCC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230036883 RSUPTSRMDPGAAO-JIMJEQGWSA-N 472.541 4.925 0 50 JJAA O=C(c1ccccc1C(F)(F)F)N1CCCN(Cc2cc3c(cc2Br)OCCO3)CC1 2325704971 UOKYQIHKBVWOKR-UHFFFAOYSA-N 499.327 4.587 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H](CO)c1ccc(F)c(Cl)c1 2325822344 RJZNZVMTYJUSNC-GOSISDBHSA-N 463.296 4.635 0 50 JJAA O=C(N[C@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1 2325862342 QPJBKSRPNAHJSP-RUZDIDTESA-N 471.948 4.592 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2Cc2ccccc2)cc1 643406 PWYMJONOAWKULR-LJQANCHMSA-N 458.587 4.972 0 50 JJAA O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 752146 VEHHIEDGXRUKCP-UHFFFAOYSA-N 457.360 4.595 0 50 JJAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OCC)cccc3s2)cc1 974560 ORNQFYGPSBCZSG-UHFFFAOYSA-N 461.609 4.758 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cn4)c3N2)cc1OC 1068553 KRYAIWJUFRCVLO-RHSMWYFYSA-N 481.862 4.861 0 50 JJAA Cc1ccc2cc(Nc3nc(Nc4ccc(OC(F)(F)F)cc4)nc(N4CCOCC4)n3)ccc2n1 1089476 JTZJJYHXNUGMGV-UHFFFAOYSA-N 497.481 4.951 0 50 JJAA CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1138715 HHZYQIMWYXRYGX-UHFFFAOYSA-N 465.015 4.773 0 50 JJAA CCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3I)s2)cc1 1247212 LVFRUZSIFSJXLP-UHFFFAOYSA-N 466.304 4.852 0 50 JJAA Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C 1786420 HYQVEAYVAOLTHU-UHFFFAOYSA-N 457.552 4.507 0 50 JJAA CCCCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1 2170530 VRLLYQBTVVZMJI-UHFFFAOYSA-N 466.394 4.875 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3ccccc3c2=O)cc1 2261055 FOBIHCBQCGRJBU-UHFFFAOYSA-N 491.569 4.532 0 50 JJAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nc2sc(C)c(C)c2c1=O 2394395 SCPOOLIZAJPYIT-UHFFFAOYSA-N 488.379 4.866 0 50 JJAA CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccco4)cc3Cl)CC2)cc1 8444171 JAJCUZKBHUOSRI-UHFFFAOYSA-N 467.953 4.937 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc(Br)ccc1O 9234617 HJGIVHWEMMHNTL-UHFFFAOYSA-N 487.301 4.581 0 50 JJAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc3ccccc3c2)CC1)N(C)C(=O)Cn1cccn1 11782371 BIOHWUHDANUQAR-LJAQVGFWSA-N 494.639 4.967 0 50 JJAA COc1ccc(-n2c(CCNC(=O)c3cccs3)nnc2SCC2CCCCC2)cc1 12243557 WONFANYPWNVECN-UHFFFAOYSA-N 456.637 4.982 0 50 JJAA Cc1ccc2nc(-c3cccs3)c(CN(CCCN3CCCC3=O)C(=O)[C@@H]3CCCO3)cc2c1 12247912 IQOHAGPDMKUPOG-QHCPKHFHSA-N 477.630 4.792 0 50 JJAA O=C(NCCc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2c[nH]c3ccccc23)C1 14743310 OPYAZGBRHVWSBJ-XZOQPEGZSA-N 498.602 4.743 0 50 JJAA COc1ccc(CNC(=O)COc2ccc(-c3nc4ccccc4s3)cc2CN(C)C)cc1OC 14956529 AMTKDNZWLPBIRG-UHFFFAOYSA-N 491.613 4.737 0 50 JJAA Cc1cnc(-n2ncc(C(=O)NCC[C@H]3CCCN3C)c2-c2cccs2)nc1-c1ccc(F)cc1 14971275 BUXPMKPVWJTEHG-HXUWFJFHSA-N 490.608 4.719 0 50 JJAA O=C1C[C@@H](Nc2ccc(Cc3nc4ccccc4[nH]3)cc2)C(=O)N1c1ccc(Br)cc1 101060775 GMQVTXKRWMLIPH-OAQYLSRUSA-N 475.346 4.660 0 50 JJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N1CCN(C(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)CC1 238882161 CNKBXMXPTYRIIV-NOXHYTERSA-N 468.252 4.840 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239248091 YAUDJVBCOYMZLY-HSYCXUBXSA-N 459.373 4.544 0 50 JJAA COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nn21 248254008 RAZORPDCNBPKQT-UKAVVXHISA-N 489.963 4.542 0 50 JJAA Cc1cc(C)c([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1C 263618764 VKHILIOYAHNNSU-QFIPXVFZSA-N 452.352 4.584 0 50 JJAA Cc1ccc2[nH]c([C@@H](C)NC3CCN(c4cccc(NC(=O)c5ccncc5)c4)CC3)nc2c1 299802311 YRFXKSAVVKKHLO-LJQANCHMSA-N 454.578 4.838 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)cc1F 1186979390 QBGNTRSINYBYGS-UHFFFAOYSA-N 457.502 4.664 0 50 JJAA C[C@@H](COc1ccc(C(C)(C)C)cc1)NC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 1875360500 BQXMJWGMZSXKMU-ZWKOTPCHSA-N 470.614 4.629 0 50 JJAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCCC1 675034 YXOWXIOOCNMYTR-HOTGVXAUSA-N 457.294 4.932 0 50 JJAA COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(OC(F)(F)F)cc1 718782 YAZBRIWLDMBTCF-UHFFFAOYSA-N 461.436 4.607 0 50 JJAA O=C(CSCc1ccc(Br)cc1)Nc1ccc(I)cc1 1213434 LCUHPVUFAQFKSW-UHFFFAOYSA-N 462.150 4.926 0 50 JJAA CCOc1ccc2nc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)OCC(F)(F)C(F)F)sc2c1 1446332 UQXVGQJHRNOSDU-STQMWFEESA-N 460.449 4.660 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1OC)N(C(C)=O)c1ccccc1-2 2094522 ZSGHZTLNLIWZMN-XMMPIXPASA-N 496.589 4.901 0 50 JJAA O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc(-c3ccc(Br)cc3)nn12 2508902 QYESYRHZENQPKF-ZHZULCJRSA-N 476.355 4.921 0 50 JJAA O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 2815686 ZSAJAOALZHUZPL-MOSHPQCFSA-N 457.866 4.591 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)sc(C)c1C 6492014 VWPLRRHCAGGFHE-UHFFFAOYSA-N 450.973 4.711 0 50 JJAA CC(C)Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccccc1Cl 12183052 BSVOAJIHQZXHRP-UHFFFAOYSA-N 458.971 4.539 0 50 JJAA CCN(CC)CCC(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12245226 LGWJVSRIJJVXPZ-UHFFFAOYSA-N 459.516 4.609 0 50 JJAA COc1ccccc1/C=C/CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1 14539563 AWMBCVZHCZNKGQ-UKTHLTGXSA-N 496.611 4.603 0 50 JJAA CN1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)C2CC2)C3)C1 14882775 TYKDMKHPGCBITH-GOSISDBHSA-N 454.998 4.859 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(F)c2)C4)cs1 20212221 KHSULEJEDUEVFC-GUYCJALGSA-N 454.596 4.618 0 50 JJAA O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)[C@H]1Cc2ccccc2O1 409797623 CWUKUUNOMIRTKA-RUZDIDTESA-N 466.541 4.525 0 50 JJAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N1CC[C@@H](c2ccccc2F)C1 730665531 JMNIZXJUNUBPDP-GOSISDBHSA-N 452.555 4.807 0 50 JJAA CN(Cc1cc(Cl)cc(Cl)c1)C(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 1875346380 BVIVMLKXQUXKAP-GOSISDBHSA-N 485.367 4.701 0 50 JJAA O=C(COc1cc(Cl)c(Cl)cc1Cl)NS(=O)(=O)c1csc(-c2ccccc2)n1 2325866702 WVVXMWNZRCYAOT-UHFFFAOYSA-N 477.778 4.654 0 50 JJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1I 753736 RTNKMSNOGYWRDF-LIKPIUCQSA-N 477.301 4.688 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)c1 854527 WBGFEQHULWDRIA-UHFFFAOYSA-N 486.615 4.568 0 50 JJAA CC(C)CN1C(=O)N(c2cccc(Cl)c2)[C@H](n2oc(=O)n(-c3cccc(Cl)c3)c2=O)C1(C)C 1444070 BQNMTMMXFCXMPY-LJQANCHMSA-N 491.375 4.774 0 50 JJAA Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1 2719689 WRKPZSMRWPJJDH-UHFFFAOYSA-N 466.613 4.530 0 50 JJAA in-vitro Cc1ccc(N(Cc2ccc(C(=O)NCCSc3ccccc3)cc2)S(C)(=O)=O)cc1C 2846179 MGMLYAYWAFRIIQ-UHFFFAOYSA-N 468.644 4.792 0 50 JJAA CCN1CCN(c2ccc(NC(=O)c3cc(Br)cc(C)c3OC)cc2Cl)CC1 2859679 YRPKPNDINWHKIE-UHFFFAOYSA-N 466.807 4.814 0 50 JJAA O=C(O)c1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N1CCOCC1 2971497 ZCFAZVHCUXYPJO-UHFFFAOYSA-N 490.126 4.636 0 50 JJAA O=C(Nc1cc(CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCC2)c1)c1ccccn1 12217168 XDNBHQFDXFHUOU-UHFFFAOYSA-N 482.506 4.879 0 50 JJAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NC2CCCCCC2)c1=O 14998855 XEXNLEUGJPMJOA-QHCPKHFHSA-N 493.648 4.763 0 50 JJAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 16188695 JVGSMFBQDSYULL-UHFFFAOYSA-N 493.368 4.857 0 50 JJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137885753 HHBJMBDMRPNYGU-JIMJEQGWSA-N 472.541 4.844 0 50 JJAA Cc1cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c(C)cc1Br 239412356 SPAAWVIATUDGCZ-CXWWUJLYSA-N 491.385 4.876 0 50 JJAA CO[C@@H]1CCC[C@]12CCCN(S(=O)(=O)c1cc(-c3cc(C(F)(F)F)on3)ccc1C)C2 1704299933 OOOLINMVKDPHAW-UYAOXDASSA-N 458.502 4.639 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCc2ccncc2)cc1F 1775965090 CJBNESORPSHWSQ-VXKWHMMOSA-N 456.521 4.892 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 866928 SYCZMCVQEFVAHG-HZMBPMFUSA-N 454.792 4.771 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(I)cc3)cc2)cc1 1063441 VQJAUSDBYNVENB-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1 1110852 HTVCMTSFOADUQT-UHFFFAOYSA-N 461.385 4.601 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2CC)c2ccc(F)cc2)cc1 2876105 AUNKNWACMPLPCX-UHFFFAOYSA-N 470.566 4.929 0 50 JJAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccc(Oc2ccccc2)cc1 4542321 PFFJUVIUALVPAQ-UHFFFAOYSA-N 450.292 4.590 0 50 JJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2csc(C(C)=O)c2)O3)n1 12039896 VSBTYNZUJUPZNU-OAHLLOKOSA-N 459.980 4.517 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](N(C)CCc2ccccc2)C4)c1 12134713 OYUMSHKZHUSYKG-QFIPXVFZSA-N 473.642 4.741 0 50 JJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCc2c(cnc(C)c2CNC(=O)Cc2ccsc2)C1 12246766 IVVDWBBSULFNJB-GOSISDBHSA-N 498.048 4.624 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)CC(C)C)cnc2n1CCc1ccccc1 14741795 HQSMEUMHFFCIBO-TZIWHRDSSA-N 492.620 4.887 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N(CCO)Cc4ccccc4)c3C3CC3)n2)c(C)s1 14982565 OCJVKIMMVKLQIA-UHFFFAOYSA-N 473.602 4.520 0 50 JJAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C 15006972 WMBGNSLGVFYQDX-UHFFFAOYSA-N 458.541 4.958 0 50 JJAA COc1ccc(NC(=O)Cc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 22229083 SUEIBCYUJAJAGA-UHFFFAOYSA-N 452.323 4.679 0 50 JJAA CCCC[Sn](CCCC)(CCCC)c1csc(S(C)(=O)=O)n1 169822374 QVPQZKBRXRVABD-UHFFFAOYSA-N 452.274 4.603 0 50 JJAA Cc1ccc(C(=O)[C@]2(C)[C@H]3c4ccccc4OC(=O)[C@]32C(=O)c2cc3ccccc3oc2=O)cc1 230044646 ZPGKJIIPNNKDFQ-LDVROUIZSA-N 464.473 4.876 0 50 JJAA O=C(Nc1cccc(N2CCC(NCC3(c4ccccc4)CCOCC3)CC2)c1)c1ccncc1 299770899 RXURWBLTITXAEN-UHFFFAOYSA-N 470.617 4.641 0 50 JJAA O=C(N[C@@H]1CCCc2c1[nH]c1ccccc21)c1ccc(N2CCCCS2(=O)=O)cc1Cl 409413988 HSPNAPYEXLUZFG-OAQYLSRUSA-N 457.983 4.559 0 50 JJAA COc1cc(CN(C(=O)c2cc(-c3ccc(F)cc3)on2)c2ccccn2)cc(OC)c1OC 1775976705 OUGOMMYMTRGSMV-UHFFFAOYSA-N 463.465 4.749 0 50 JJAA CCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(C)(C)C 1875324606 FOGVQNAFLXLFPZ-UHFFFAOYSA-N 459.349 4.788 0 50 JJAA Cc1cc(-c2cc(C(=O)N3CC4(CCOCC4)[C@@H]3c3cnn(C)c3)c3cnn(C(C)C)c3n2)c(C)o1 2325756187 CTICOVQNYNVFRW-DEOSSOPVSA-N 488.592 4.616 0 50 JJAA Cc1c(NC(=O)N2CCC(c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cccc1-n1cnnn1 2325776775 XLVPLHLSSXEUPQ-UHFFFAOYSA-N 477.569 4.729 0 50 JJAA Cc1ccccc1/C=C/c1cc(C(=O)N[C@H](C)[C@@H]2CN(C)CCO2)c2cc(Br)ccc2n1 2325855486 CIESQQKVWVBFEB-DEMXCCBQSA-N 494.433 4.925 0 50 JJAA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 1120681 HXTGZSVIIJHQTN-UHFFFAOYSA-N 476.356 4.758 0 50 JJAA CSc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1127902 RKKGSYGLSUTUHS-QGZVFWFLSA-N 456.589 4.994 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nnc1-c1ccncc1 1148846 YFWCUAGUYWSTDP-UHFFFAOYSA-N 477.977 4.975 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1197954 FBWXGNKAMVQREX-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2-c2ccccc2C)cc1 1438521 ZXOJIBRSNDHSCT-UHFFFAOYSA-N 490.585 4.999 0 50 JJAA COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 2858888 BTASUVIROFXBGS-KRWDZBQOSA-N 456.589 4.640 0 50 JJAA CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2c(=O)cc(-c3ccccc3)oc2c1 2956681 IRTDEDTUPFTRPS-UHFFFAOYSA-N 482.529 4.901 0 50 JJAA Nc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 6110690 PHWRYEPMCCLTCD-UHFFFAOYSA-N 498.533 4.526 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(F)cc1 6142244 HTJTWHGBPTWKES-NJDAHSKKSA-N 456.395 4.896 0 50 JJAA Cc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCCCC2)cc1 8741481 RIGMDIWLYFKQLC-UHFFFAOYSA-N 482.584 4.917 0 50 JJAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccc(Cl)cc1 9925873 CKIVYDUNEOQWEL-UHFFFAOYSA-N 482.924 4.612 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3cc(OC)ccc3OC)CC2)N(C)C(=O)c2ccco2)c1 11782748 KMCBOSNJJBOJPD-SANMLTNESA-N 492.616 4.901 0 50 JJAA COc1cc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)ccc1F 12041807 OUANBEDGGGMDRT-XMMPIXPASA-N 493.627 4.618 0 50 JJAA CC(C)OC(=O)c1c(NC(=O)c2cnn3c(-c4ccco4)ccnc23)sc2c1CCCC2 13644387 LHXLACKJSUXHTF-UHFFFAOYSA-N 450.520 4.747 0 50 JJAA Cc1cccc(CNc2cc(C(=O)N[C@@H](C)c3ccccc3)cc(S(=O)(=O)NC(C)C)c2)c1 14745602 ZTYUHCZXWYBKGH-FQEVSTJZSA-N 465.619 4.785 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CSc2ccncc2)O3)c1 14988931 XQJWHUASCDLDDN-SFHVURJKSA-N 470.978 4.631 0 50 JJAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1 19741416 VETACPNKTWDBGX-MUUNZHRXSA-N 494.643 4.834 0 50 JJAA COc1ccc(Br)cc1CN(CCc1ccc2c(c1)OCO2)Cc1cccnc1 19787663 DCHRAUABAZUBDQ-UHFFFAOYSA-N 455.352 4.826 0 50 JJAA Cc1ccc(C(C)C)c(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239402983 RJKORBCHILAKRR-OZESZIMSSA-N 469.581 4.688 0 50 JJAA CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 252443962 FZBNMJZZVHRVSS-DHIUTWEWSA-N 474.992 4.592 0 50 JJAA COc1cncc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302241 GUPRGFIGPRQKJY-HSZRJFAPSA-N 463.409 4.595 0 50 JJAA O=C(CN1CCn2c(cc3ccc(Cl)cc32)C1)NC[C@H](c1ccccc1Cl)N1CCCC1 1875325254 KANPWIKFNUJYRJ-XMMPIXPASA-N 471.432 4.717 0 50 JJAA O=C(N[C@@H]1CC[C@@H]2CN(c3nc(Cl)ncc3C3CC3)C[C@H]2C1)C1C2CC3CC(C2)CC1C3 1875337825 GXIYOHJGQYPAOD-JTZHLHPESA-N 455.046 4.801 0 50 JJAA COc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 707474 RPTBFPUTBVJRCK-UHFFFAOYSA-N 475.551 4.836 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2cccnc2)cc1 949972 IXBWZNLNJWNYRA-UHFFFAOYSA-N 467.501 4.737 0 50 JJAA CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)cc1 1088264 GEXOXQNHCNEBSW-UHFFFAOYSA-N 475.570 4.914 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)nc(C)n1 1115210 WKQFMUNDMKXYAD-UHFFFAOYSA-N 472.570 4.665 0 50 JJAA CCOC(=O)COc1ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1 1123323 BSCMBVGUVPHMCN-UHFFFAOYSA-N 474.391 4.732 0 50 JJAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1131176 VRTOOUIGNRGDOW-UHFFFAOYSA-N 482.161 4.825 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1c2ccccc2Oc2ccccc21 1151309 HFHKSIWQJQRAOK-UHFFFAOYSA-N 463.540 4.820 0 50 JJAA Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1 2781352 YXTXNVQGHSDMFK-SNVBAGLBSA-N 498.294 4.752 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)n1 6023835 AXFDJZDPQJWOKV-YCRREMRBSA-N 463.346 4.545 0 50 JJAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)c3cc(C)c(C)[nH]c3=O)CC2)cc1 11838807 BOSVHQMIXPDTNX-UHFFFAOYSA-N 470.573 4.706 0 50 JJAA O=C(NC1CCCC1)c1ccc(N2CCC(N[C@H](CCn3ccnc3)c3ccccc3)CC2)cc1 11911443 MKFMLVJVTLZBGS-MUUNZHRXSA-N 471.649 4.946 0 50 JJAA Cc1c[nH]c(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2ccsc2)C3)n1 12133337 GKEDVIUEVXOLPX-OAQYLSRUSA-N 462.600 4.558 0 50 JJAA CSc1nnc(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)n1-c1ccc(F)cc1 12151761 FNNCKFMHSFKLBH-UHFFFAOYSA-N 450.514 4.907 0 50 JJAA Cc1cc(NCCCN2CCOCC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21150399 UFXAGWLJGAYANQ-UHFFFAOYSA-N 453.896 4.511 0 50 JJAA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cccc4ccccc34)CC2)CC1 22241820 SEHNSXIUNSMKQM-UHFFFAOYSA-N 457.618 4.799 0 50 JJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101265840 UQKAMUKCWIZXKD-FVCZOJIISA-N 487.781 4.691 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c3C3CC3)n2)c(C)s1 102635080 ZMWNYUWOTHEFGW-BVJDSFEDSA-N 489.645 4.554 0 50 JJAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc2c1OCO2 409414190 QWNVPPSSIOKGQY-JOCHJYFZSA-N 459.502 4.809 0 50 JJAA O=C(O)[C@H]1Cc2nc[nH]c2[C@@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241020 RYVCSWLWUWWTJF-AOYPEHQESA-N 465.509 4.760 0 50 JJAA Cc1noc2nc(-c3ccco3)cc(C(=O)N[C@H]3CC4(CCN(C)CC4)Oc4ccccc43)c12 1875254120 XOJKEYDOCPBUHG-FQEVSTJZSA-N 458.518 4.509 0 50 JJAA O=C(NCCCC(=O)N1CCc2ccccc21)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 1875319683 NTSSHOBKVMJYHR-UHFFFAOYSA-N 470.504 4.642 0 50 JJAA CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N(C)c2nc3c(Cl)cccc3s2)c1 2325862275 ONOQEGVOJVEJOE-UHFFFAOYSA-N 458.392 4.566 0 50 JJAA CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 633512 DMPQYZBWBJBAOW-UHFFFAOYSA-N 461.543 4.524 0 50 JJAA Cc1cc(C)cc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 655813 YHDWNQXSARYDOM-UHFFFAOYSA-N 476.642 4.980 0 50 JJAA CCOC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1-c1ccc(OC)cc1 662923 GJYMRPRAEJAUIN-UHFFFAOYSA-N 488.587 4.668 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 1151195 UUNKPESXWXCVDS-UHFFFAOYSA-N 470.616 4.701 0 50 JJAA O=C(Nc1cccc2ccccc12)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)c(Cl)cc1Cl 1422349 XVFOJNPALPJLMQ-HNNXBMFYSA-N 479.385 4.856 0 50 JJAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2 2704769 OUOPTEHBQFKGCZ-QFIPXVFZSA-N 461.857 4.626 0 50 JJAA CCC[C@@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C(N)=O)C1 2764397 LLKQPCBNSJCTOV-LLVKDONJSA-N 468.360 4.609 0 50 JJAA COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)ccc1OC(F)F 2792009 WAQHLQIOKOLONZ-UHFFFAOYSA-N 495.331 4.640 0 50 JJAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 2799003 WWDBLFRXSZLAJH-NSHDSACASA-N 492.548 4.931 0 50 JJAA CCC[C@]1(C2CCN(C[C@H](C)CCC=C(C)C)CC2)NC(=O)N(CCc2ccccn2)C1=O 11913201 OSSHIFXNQLXSIX-AJTFRIOCSA-N 454.659 4.809 0 50 JJAA COc1ccc(-c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cnccn5)cc(Cl)c4O3)o2)cc1 12099421 COMMWFJUKCCCAB-IBGZPJMESA-N 461.905 4.799 0 50 JJAA COc1ccc(/C=C/CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 14881883 GJQWYPQXIHQZDR-BJBDNRMUSA-N 486.660 4.846 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1ccc(F)cc1F)CC3 19811929 DQELRHQMJRWDRJ-LJQANCHMSA-N 463.553 4.723 0 50 JJAA COc1ccc2[nH]cc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2c1 40566528 LOSXXKTXEHICBG-RUZDIDTESA-N 456.498 4.711 0 50 JJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 100722368 IPPSRKGTQIMDNV-YPAWHYETSA-N 479.330 4.509 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cc4ccccc4n(C)c3=O)C2=C1O 888089129 KFKBHSMJWUKFGT-DEOSSOPVSA-N 466.541 4.924 0 50 JJAA C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(c3cccc(F)c3)C2)C[C@@H](c2cccc(C(F)(F)F)c2)O1 1348898037 CVBDNMDIHDIPET-CEQIKUNHSA-N 464.459 4.576 0 50 JJAA CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)CC1=O 1875253096 YAARXOQZUWWVQM-FXAWDEMLSA-N 489.538 4.504 0 50 JJAA Cc1noc(C)c1CN1C(=O)[C@H](NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21 1875365327 LWKFYGOGHADNNH-MHZLTWQESA-N 494.551 4.928 0 50 JJAA C[C@H](NC(=O)c1cc(=NCc2ccccc2)[nH]c2ccccc12)c1nc(Cc2ccccc2)no1 2325853532 SMQRMIICRIZFNI-IBGZPJMESA-N 463.541 4.734 0 50 JJAA CC(=O)Nc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1 1123259 OMWGRZZRTCGAIT-UHFFFAOYSA-N 459.575 4.707 0 50 JJAA Cc1ccccc1OCc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1C 1143600 CKIGGXKZEKOCNC-UHFFFAOYSA-N 458.587 4.700 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CCc2ccccc2)cc1 1165514 ZNGYUVHINKEPAP-UHFFFAOYSA-N 450.589 4.989 0 50 JJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(I)cc1C 2126321 VKECJJODCYBCSW-UHFFFAOYSA-N 476.339 4.888 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1 2404558 ZNLFHUPRDSEYIX-UHFFFAOYSA-N 451.939 4.599 0 50 JJAA CC1(C)OC(c2cccc(NC(=S)NC(=O)c3cncc(Br)c3)c2)OC1(C)C 2826455 ILEOAUYMBWRVTI-UHFFFAOYSA-N 464.385 4.574 0 50 JJAA C[C@@H](NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2996260 MYNSFAXXYLRJGS-QGZVFWFLSA-N 460.958 4.547 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N(CC3CCC3)C[C@H]3CCCO3)CCC(=O)N2)c2ccccc12 11815864 MLXLALLSCDKZLR-BTYSJIOQSA-N 478.633 4.628 0 50 JJAA Cc1c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cnn1C 12455721 JFGYNGNWJLXUOU-HSZRJFAPSA-N 454.615 4.525 0 50 JJAA Cc1noc(C)c1C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCC(c1ccccc1)c1ccccc1 15002172 RHKAYMKILHAAFW-VWLOTQADSA-N 471.601 4.872 0 50 JJAA Cc1n[nH]c(O)c1[C@H](c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1)c1c(O)n[nH]c1C 19891580 WJSPDWPMBRHDAG-UHFFFAOYSA-N 460.534 4.858 0 50 JJAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc(-c3cccc4cccnc34)cc(-n3cnnn3)c2)C1 102658513 FCVQISWKHCJGLF-WXVAWEFUSA-N 452.562 4.918 0 50 JJAA O=C(/C=C/c1ccccc1)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 1857800240 VKXSTODSMQCSAA-RFKZRZAASA-N 453.174 4.640 0 50 JJAA C[C@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)c1ccc(F)cc1F 1875327354 WISHVDRHTSPOAE-RHSMWYFYSA-N 460.525 4.667 0 50 JJAA CC(C)(C)c1ccc(N(C(=O)c2cn[nH]c2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 1875336559 BOYAMDIEACWWDH-SANMLTNESA-N 499.590 4.988 0 50 JJAA O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cc(Br)c(Cl)cc1Cl 1875357398 FNDXBLQERPXCCK-KRWDZBQOSA-N 475.191 4.921 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 655787 XBZVKYXKEWQHJB-UHFFFAOYSA-N 466.578 4.502 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1Oc1ccccc1 947652 IFJJJORZZKLWOD-UHFFFAOYSA-N 451.529 4.989 0 50 JJAA Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1 1059745 KARRAEIQKVWYFI-UHFFFAOYSA-N 465.604 4.959 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 1072940 LEXPGVYJXZKOGK-UHFFFAOYSA-N 452.532 4.533 0 50 JJAA Cc1sc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(-c3ccccc3)c(=O)c2c1C 1099206 KDQQXZIOEFGQHZ-UHFFFAOYSA-N 479.583 4.566 0 50 JJAA O=C(Nc1ccc(I)cc1)c1cn(-c2ccccc2)nc1-c1ccncc1 1108666 RWMCHBLAXKISRS-UHFFFAOYSA-N 466.282 4.791 0 50 JJAA COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 2989685 TUPXZXNFMHDVIT-MOSHPQCFSA-N 483.929 4.769 0 50 JJAA COc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 9995004 AAWUYRPZLXBHIA-CQSZACIVSA-N 458.580 4.963 0 50 JJAA Cn1c2ccccc2c2cc(C(=O)NC[C@@H]3CCC4(CCN(C(=O)c5ccoc5)CC4)O3)ccc21 11783859 OUOAWNKBQCGOGW-NRFANRHFSA-N 471.557 4.508 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCCc1ccccc1F)CC3 15069272 VCSQZCSPMRJPQK-HXUWFJFHSA-N 459.590 4.627 0 50 JJAA CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19892198 BITVDLRLWVXNIQ-UIOOFZCWSA-N 488.584 4.552 0 50 JJAA Cc1cc(Br)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1C 225541444 SRIWIIQTRIYVJS-UHFFFAOYSA-N 457.821 4.539 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245309773 GFCNEFJUJNWCDF-GSTLAZBSSA-N 466.512 4.696 0 50 JJAA Cc1noc(CCc2nc(-c3cccc(NC(C)(C)C)n3)nn2Cc2cc(F)cc(Cl)c2)n1 1875348424 QASDRHSGDAOYTA-UHFFFAOYSA-N 469.952 4.868 0 50 JJAA N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1cccnc1Oc1cccc(F)c1 1875351407 VGCKPTLPKXAGRM-VWLOTQADSA-N 457.505 4.992 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)no1 935614 OJGPRDJVIDLIDP-GOSISDBHSA-N 477.542 4.857 0 50 JJAA CCn1cc(CN(C)C(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)c(C)n1 1009250 WXDUNAQDSHSDLU-UHFFFAOYSA-N 470.499 4.829 0 50 JJAA COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 1079654 ZPTYOUIDOPOONW-VWLOTQADSA-N 486.503 4.604 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 1146645 MOBYJOHKZAVJHG-LQDNNDEMSA-N 491.328 4.862 0 50 JJAA Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1 2877095 JSZDBXIVBMQQAC-UHFFFAOYSA-N 461.008 4.971 0 50 JJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)c3ccc(-n5ccnc5)cc3)CC4)ccc2s1 11790002 QECFEGNCWZFZQZ-NRFANRHFSA-N 471.586 4.671 0 50 JJAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cc(C4CC4)nc4ccccc24)C3)cc1 11838509 UTTBBAZLXQQMEG-OAQYLSRUSA-N 498.604 4.916 0 50 JJAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)Cc3ccsc3)CC2)c1 12054513 YWLBXXIRJSTNKW-UHFFFAOYSA-N 460.603 4.693 0 50 JJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(F)c1 12417495 JKGAOSBRWJVCNQ-UHFFFAOYSA-N 453.554 4.945 0 50 JJAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3cc(C)ccc3C)cc(S(=O)(=O)N(C)C)c2)cc1 14743374 KRKXPOAXLMYRJL-HXUWFJFHSA-N 495.645 4.665 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1ccc(F)c(F)c1)CC3 14883537 BMMGLYYNHOFRPC-GOSISDBHSA-N 463.553 4.723 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](NCCc1c[nH]c2ccccc12)CC3 14969853 VKSQCFZRLMTXGR-IBGZPJMESA-N 472.589 4.816 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H](C)Oc4ccccc4)c(C)o3)cc2)o1 14974192 JTFSRELNOHMBLM-GOSISDBHSA-N 489.528 4.725 0 50 JJAA COC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 15000569 YKRVKNDDIJSYHX-SFHVURJKSA-N 499.007 4.618 0 50 JJAA O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC(Cc2ccccc2)CC1 16488037 XTLDYBOCFTWBFR-UHFFFAOYSA-N 476.642 4.722 0 50 JJAA O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 16488560 IUTCAHXELFNZJR-UHFFFAOYSA-N 454.523 4.657 0 50 JJAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 239403155 RNVXFBFVRSZGKM-XTCWOQMQSA-N 451.571 4.633 0 50 JJAA CC(=O)O[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@]12C 257348079 BDKULZHATVOEAZ-CODGKCBKSA-N 469.416 4.589 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257355579 BKPNMUHLOXZELU-DAOUZWTQSA-N 492.653 4.590 0 50 JJAA Cc1nc(C(=O)N(Cc2cccc(OCc3ccc4c(c3)OCO4)c2)Cc2ccccn2)cs1 299764332 UILSRDNZTQBONG-UHFFFAOYSA-N 473.554 4.997 0 50 JJAA CCN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nccnc3c2)CC1 299764648 BJBYAOXIEXYVJH-GDLZYMKVSA-N 486.660 4.728 0 50 JJAA C[C@@H]1CN(c2ccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)cc2F)C[C@@H](C)O1 916413560 JYEGRGKSRFIDLA-KABRZNFWSA-N 489.547 4.634 0 50 JJAA C[C@]1(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)Cc2ccccc2C(=O)O1 2325722306 DPYINVYWZDXUHW-HSZRJFAPSA-N 469.419 4.807 0 50 JJAA Cc1cc(C(=O)N2CCCCN[C@@H](c3ccccc3)CC(=O)NCCC2)c2cc(Cl)ccc2n1 2356161713 GMPSRLUWVJYUCO-RUZDIDTESA-N 479.024 4.660 0 50 JJAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)c1 1140597 YQZCWCLBSKTMOO-UHFFFAOYSA-N 453.351 4.537 0 50 JJAA Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)c1 1180737 QWQPCXWFVMNBEC-UHFFFAOYSA-N 457.559 4.774 0 50 JJAA COc1ccc(/C=C/[C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 1184884 OSDQQKOTDGESGW-JSNVTFDYSA-N 457.353 4.875 0 50 JJAA COc1ccc(CN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1184965 WARHKWSDUGUYHV-QFIPXVFZSA-N 479.989 4.880 0 50 JJAA O=C(N[C@H](SC1=NCCS1)C(Cl)(Cl)Cl)c1ccc(I)cc1 1187849 PKIQVSODHWESFA-SNVBAGLBSA-N 495.622 4.553 0 50 JJAA CC(C)CN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)C3(C)CCCCC3)CC2)C1=O 12099617 ZTGWTEZBDWIXFR-HHHXNRCGSA-N 471.617 4.524 0 50 JJAA O=C(C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1 12245998 GDRWBBOZEKYLJB-LZJCXSABSA-N 457.014 4.708 0 50 JJAA Cc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12282771 ANJFBTRPAPFJRU-UHFFFAOYSA-N 458.543 4.539 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1ccc(OC)cc1 14540006 IFWUVOBQGYUCOT-UHFFFAOYSA-N 452.555 4.633 0 50 JJAA CCc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)o1 14748337 IEGXWABJUORIMI-UHFFFAOYSA-N 486.616 4.669 0 50 JJAA Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 17123371 XZNDDHYYSRCZMZ-UHFFFAOYSA-N 489.601 4.525 0 50 JJAA Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1 17160253 QERHLBBPKQFSIY-OAQYLSRUSA-N 492.576 4.945 0 50 JJAA O=C(Nc1cc(F)ccc1Cl)c1cc2n(n1)C[C@@H](c1ccc(Br)cc1)OC2 169759812 VCALWVBKXWVMSQ-SFHVURJKSA-N 450.695 4.962 0 50 JJAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@]2(C)C(=O)c1ccc(Cl)cc1 244811779 SLBPIDNPAFKJME-HBGVWJBISA-N 463.711 4.557 0 50 JJAA CC(C)[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 252509538 YPYXNUCPJQMBAZ-RUZDIDTESA-N 474.609 4.796 0 50 JJAA C[C@H](CN=c1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2F)n[nH]1)c1cc(F)cc(F)c1 1875361404 ZJWMUHRVYXQOQD-PEBXRYMYSA-N 458.459 4.648 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(SC)cc1 1111508 KOFUCAFVFFXTEA-UHFFFAOYSA-N 456.589 4.641 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc(Br)cc1 9614518 PIHCZFZJDQLTTP-QHCPKHFHSA-N 454.295 4.596 0 50 JJAA CN(Cc1cc2ccccc2s1)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 11786598 CTFPECNCGRBIKI-HXUWFJFHSA-N 465.648 4.991 0 50 JJAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(CCO)Cc3ccccc3)c2n1Cc1ccccc1 12217847 DWJVIEAWRDNQNX-UHFFFAOYSA-N 484.600 4.622 0 50 JJAA COc1ccc(CCNC2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc1 12247665 XALZZBVSBDDOQS-JOCHJYFZSA-N 457.618 4.987 0 50 JJAA CC(C)n1cc(C(=O)NCC(c2ccccc2)c2ccccc2)c(=O)c(C(=O)NC(C)(C)C)c1 14990146 RCHORZIFFWOKKT-UHFFFAOYSA-N 459.590 4.519 0 50 JJAA O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CCC(Sc3ccc(F)cc3)CC2)c1 14998618 USTIQXGPZPBXGW-UHFFFAOYSA-N 484.622 4.536 0 50 JJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OC(=O)c1ccc(Cl)cc1 16213411 DQOBJAZMTYTUCL-NDENLUEZSA-N 497.359 4.992 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16383027 QJUXXFXDFAMGGA-UHFFFAOYSA-N 482.646 4.958 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3c(C)n[nH]c3C)ccc2c1NC(=O)c1ccccc1C 55036323 DNRACOFIVVBZKQ-UHFFFAOYSA-N 477.590 4.616 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239331202 KHEOTEULUYFYBH-UXSPOZFSSA-N 459.373 4.544 0 50 JJAA Cc1ccc(Cn2cc(C(=O)N3CCN(CCN4[C@@H](C)CC[C@H]4C)CC3)c(-c3ccc(C)cc3)n2)cc1 1875325445 NQRQJPDHZJMTTJ-WMPKNSHKSA-N 499.703 4.846 0 50 JJAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCCC1 660279 FYTYIYWHDCATGU-UHFFFAOYSA-N 469.434 4.629 0 50 JJAA COc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1 1494188 ALMACYDZFBMGOR-UHFFFAOYSA-N 452.454 4.781 0 50 JJAA in-vitro COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)cc1OC 1517102 VMRJBPUQWHDHEP-UHFFFAOYSA-N 460.387 4.824 0 50 JJAA COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(OC)c1OCc1ccccc1F 2138908 NUXVXLJPOOFVDM-CFRMEGHHSA-N 490.556 4.809 0 50 JJAA O=C(Nc1c(Cl)cccc1Cl)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 2818146 VDWVTEWOYYIPOG-HXUWFJFHSA-N 479.360 4.887 0 50 JJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H](C)NC(=O)c1ccccc1 2837088 HQNGOAWPYYVAOM-INIZCTEOSA-N 492.630 4.643 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 2867005 BAMUIQXSDZKLAB-QGZVFWFLSA-N 481.622 4.652 0 50 JJAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cnc(-c5ccccc5)s4)CC3)O2)cs1 11786911 IZLLXGLSARMFAE-IBGZPJMESA-N 468.648 4.519 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccc(NC(C)=O)cc2)O3)c1 12570990 WNGUHNZWOLUJCC-OAQYLSRUSA-N 480.948 4.716 0 50 JJAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C2CC2)C1 14988873 CUTJKNHNKOBWTO-SFHVURJKSA-N 498.553 4.782 0 50 JJAA Cc1cccc(NC(=O)CC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]2N2CCOCC2)c1 15067922 BUOZGHNMCHJNCF-WIOPSUGQSA-N 456.030 4.590 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 15768865 SXAFAPCZSCNCRS-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19892130 NCBVQYPYFQXYAQ-RPWUZVMVSA-N 468.594 4.602 0 50 JJAA COc1cccc2cc([C@H]3CC(c4cccc(Br)c4)=NN3S(C)(=O)=O)c(Cl)nc12 328597488 HWDDMCOVTNMYJI-QGZVFWFLSA-N 494.798 4.770 0 50 JJAA O=C1C[C@H](c2cc3cccc4c3n(c2=O)CC4)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415637 UWOLTNUPKHJSSI-LJQANCHMSA-N 471.896 4.589 0 50 JJAA biogenic CC[C@@H](C)[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1 1776111688 LKDTVEVBQRNHIV-QVKFZJNVSA-N 469.607 4.589 0 50 JJAA COc1ccnc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1F 1875302178 CPUFLLOPMWNCIO-HSZRJFAPSA-N 481.399 4.734 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848534 OUZKIMNHDZUNBT-UHFFFAOYSA-N 450.760 4.643 0 50 JJAA CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 1057812 MWCMNKDLKXZUBJ-UHFFFAOYSA-N 471.966 4.968 0 50 JJAA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3c(F)cc(F)cc3Br)C2)cc1Cl 1061399 NGQSDZFIFOKDRR-INIZCTEOSA-N 475.673 4.530 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3N2)cc1 1067664 OWARMSOLIQKIFC-HOCLYGCPSA-N 451.836 4.853 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 1163587 WTDPBTCBTBLNAQ-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1206131 BJWYFFZXFPUOJC-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA Cc1cc(C)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c(C)c1 2145515 ZIYGMPAOTRKSPK-UHFFFAOYSA-N 458.752 4.997 0 50 JJAA Cn1ncc2c1ncn1nc(-c3ccc(COc4ccc(Br)cc4Cl)cc3)nc21 2802591 MAHFGLSRCMJPNA-UHFFFAOYSA-N 469.730 4.673 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2856848 PKLNVFHUTAAPEJ-UHFFFAOYSA-N 466.456 4.987 0 50 JJAA COc1cc2c(cc1OC)C1(CCCC1)CN(C(=O)c1cc(Br)ccc1OC)C2 2867439 BBXTUWFDSISCEK-UHFFFAOYSA-N 460.368 4.943 0 50 JJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 2951973 WIGMUVMOIDXYNC-MRXNPFEDSA-N 476.813 4.994 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2F)c1C 2967515 KMUNBANUKSTNFW-UHFFFAOYSA-N 470.478 4.606 0 50 JJAA COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=O)COc1ccc(Cl)cc1)CC2 3005817 YBTPAJPKZFRKRL-QFIPXVFZSA-N 497.975 4.950 0 50 JJAA COc1ccc(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)c(OC)c1OC 12184437 ZYGRMKZTCFZOBM-DEOSSOPVSA-N 463.574 4.773 0 50 JJAA Cc1ccccc1CSc1nnc(CCNS(=O)(=O)c2cccs2)n1-c1ccc(F)cc1 12244422 PSOKMRFWSZHADE-UHFFFAOYSA-N 488.635 4.590 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1nc(-c2ccccc2)cs1 12279481 NLSIWXWGVDKCTC-SFHVURJKSA-N 469.994 4.863 0 50 JJAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](N(C)Cc1nc(-c3ccccc3)cs1)CC2 14744122 BCGNMVLVASCJLL-JOCHJYFZSA-N 485.657 4.805 0 50 JJAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14747214 BMIVSZXEMUBNKE-BJKOFHAPSA-N 497.561 4.976 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccccc3OC)cc12 14750200 BXNPKUVYLLIBNI-YLJYHZDGSA-N 494.592 4.607 0 50 JJAA COc1cc2nc(-c3ccccc3C)c(CN(C(=O)[C@H]3CCCO3)C3CC3)cc2c(OC)c1OC 14967355 IQXXJUHMVXWGKC-HSZRJFAPSA-N 476.573 4.906 0 50 JJAA CC(C)Cn1cc(C(=O)N[C@H](C)c2ccccc2Cl)c(=O)c(C(=O)N2CCCCCC2)c1 14994429 CQJIETHVAUCCME-GOSISDBHSA-N 458.002 4.665 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccc(O)c3)CC2)c1 14997071 DZNXLOKLUALMKE-DEOSSOPVSA-N 480.634 4.632 0 50 JJAA CC(C)(C)OC(=O)N1CCC([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1 15446378 ATJZZVCJRHLAGA-QHCPKHFHSA-N 480.561 4.625 0 50 JJAA CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 16944286 GGDRMKGZRIVKSM-UHFFFAOYSA-N 467.938 4.786 0 50 JJAA Cc1ncsc1CCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 20271559 MCANLAWYWMTPLC-XMMPIXPASA-N 479.646 4.908 0 50 JJAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@H]3c3cc(C)no3)c2n1 33269728 FLSRFWMKRDSDPL-KRWDZBQOSA-N 471.439 4.697 0 50 JJAA O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1c(F)cccc1F 55153140 ACWFTPFEDDBFPQ-YKSBVNFPSA-N 496.558 4.803 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)C(c1ccccc1)c1ccccc1 101727324 AUOHWMGQBYUYNP-KZHJIPFUSA-N 451.522 4.960 0 50 JJAA COc1cccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 226828005 ALJALDDENZBIFS-XMMPIXPASA-N 463.555 4.920 0 50 JJAA C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 241124285 JGXYNRYSNVGGTF-HRKPPWRHSA-N 481.710 4.734 0 50 JJAA COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1 263585851 NFYQOZFNMCUXFW-KRWDZBQOSA-N 474.465 4.632 0 50 JJAA biogenic O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 489654862 QKNLCFOJSWBLJG-UHFFFAOYSA-N 486.531 4.815 0 50 JJAA Cc1cc(CNC(=O)OC(C)(C)C)oc1-c1nc(-c2ccc(-c3cccc(CO)c3)nc2)no1 1875352496 JNEXEQQJNVMPGT-UHFFFAOYSA-N 462.506 4.884 0 50 JJAA Cc1ccccc1/C=C/c1cc(C(=O)N[C@@H](C)[C@@H]2CN(C)CCO2)c2cc(Br)ccc2n1 2325855485 CIESQQKVWVBFEB-CJAJTKCTSA-N 494.433 4.925 0 50 JJAA CCc1nc2sc(C(=O)NCCc3ccc(OC)c(OC)c3)c(N)c2c(C(F)(F)F)c1C 664034 MJFCAVDUHGPDJX-UHFFFAOYSA-N 467.513 4.758 0 50 JJAA CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)s1 952579 SGOLXHJEJWGNOG-CQSZACIVSA-N 458.483 4.558 0 50 JJAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc(Cl)cc1 977594 UESLOLJJKIMXIZ-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)cc1 1147182 BGHFTDPULFDONI-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)Cc2ccccc2)cc1 1175877 SGWXDVLAWDQUBV-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 3105204 HFQSDMWVCSNLSP-UHFFFAOYSA-N 480.630 4.958 0 50 JJAA O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1)c1cccc(N2CCNC2=O)c1 12034244 OBFGCOJSMKDLGT-JOCHJYFZSA-N 486.959 4.751 0 50 JJAA Cc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)o1 12038192 CVOQSVXFJJGGRV-HSZRJFAPSA-N 452.624 4.879 0 50 JJAA CN(Cc1ccc2nccnc2c1)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2)C1 14990234 CXNODHDRGKRMTF-MHZLTWQESA-N 452.558 4.614 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC(c3ccccc3)CC2)cc2ncn(CCc3ccccc3)c12 15001100 FSLBQCLIKFLVRQ-UHFFFAOYSA-N 496.611 4.884 0 50 JJAA CCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 18093890 ZXLWOPBWOPSDMJ-IBGZPJMESA-N 490.423 4.596 0 50 JJAA Cn1cnnc1[C@H]1CCCN(Cc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)C1 20906418 QOLHAUPJNMDBOZ-KRWDZBQOSA-N 450.949 4.840 0 50 JJAA C[C@]12C[C@H](N3CCCCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](N1CCCCC1)[C@@H]2O 118912521 SMEIBKQQBOLIMJ-RIQJFVKASA-N 458.731 4.680 0 50 JJAA Cc1ccc2nc([C@@H]3CCCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc5ccccc5c4O)C3)[nH]c2c1 436793283 KBECBGJEVQYNHX-NLFFAJNJSA-N 482.584 4.741 0 50 JJAA CCCOC(=O)c1cc(-c2cncnc2)ccc1NC(=O)c1cnc(Oc2ccccc2)cn1 1357211740 CCTATKPWRBPHMY-UHFFFAOYSA-N 455.474 4.545 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)NC(=O)N1C 758107 VRMJJBQNYIDYMR-QGZVFWFLSA-N 479.172 4.820 0 50 JJAA Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1129087 YPAUGEZJGSUKFX-UHFFFAOYSA-N 469.006 4.737 0 50 JJAA CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)c1 1182921 YDZKUXRZTACSQR-UHFFFAOYSA-N 495.992 4.916 0 50 JJAA CC(=O)c1cccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1 1212616 FOTDKQAKFGDBIV-UHFFFAOYSA-N 450.420 4.969 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1219346 NLLUYKGTKJKSLQ-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 2292931 QCAFYMZSOLLJKQ-UHFFFAOYSA-N 486.597 4.570 0 50 JJAA CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)cc(I)c1OC(C)C 2752584 DRLNKIDMWOKMNP-NTEUORMPSA-N 483.327 4.883 0 50 JJAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 2985550 PUTQBUCXGCZDMR-MOSHPQCFSA-N 483.929 4.769 0 50 JJAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)c2=O)CC1 11911695 WAYRAXYZWBJGQU-FQEVSTJZSA-N 489.620 4.525 0 50 JJAA CC(=O)Nc1cc(C(=O)NCc2nc(-c3ccccc3)cs2)cc2ncn(CCc3ccccn3)c12 12244241 PUVYPSOSMFELIY-UHFFFAOYSA-N 496.596 4.686 0 50 JJAA CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 12570752 GRRFUAKYRQOSFZ-UHFFFAOYSA-N 486.542 4.639 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccc(NC(C)=O)cc2)O3)c1 12570996 WNGUHNZWOLUJCC-NRFANRHFSA-N 480.948 4.716 0 50 JJAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)C2CC2)c(C(=O)OC)n3Cc2ccccc2)o1 14533440 JAHYAIOVQWDOAN-UHFFFAOYSA-N 472.545 4.987 0 50 JJAA CCC(=O)N(Cc1cc2cc(OC)c(OC)cc2nc1-c1cccc(OC)c1)C[C@H]1CCCO1 15007176 WIUSGLBUIYXBRA-JOCHJYFZSA-N 464.562 4.845 0 50 JJAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(-c2ccccc2)on1)C3 19223255 XJHVLQRVUXTPCH-LJQANCHMSA-N 478.618 4.575 0 50 JJAA Cn1nc(-c2nnc(-c3cc(-c4ccc5c(c4)OCCO5)nc4ccccc34)o2)c2ccccc2c1=O 1326050358 VNUKKUBLTIMWPZ-UHFFFAOYSA-N 489.491 4.637 0 50 JJAA CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc5ccccc45)no3)CC2)cc1 1857798783 ATLFYURLKUBJGB-UHFFFAOYSA-N 461.543 4.661 0 50 JJAA O=C(c1cnc2c(cnn2Cc2ccccc2Cl)c1)N1CCC([C@@H](O)c2ccc(F)cc2)CC1 1875256707 PRJQJISVRRUIFK-DEOSSOPVSA-N 478.955 4.858 0 50 JJAA CO[C@@H](C(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccccc1C(F)(F)F 1875287966 IDEUVIKQJFGXRS-YCRPNKLZSA-N 496.493 4.501 0 50 JJAA C[C@@H](O)c1ccc(CNC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1 2325861300 LUTCVINKBQBGPI-LJQANCHMSA-N 463.541 4.525 0 50 JJAA COc1cc2c(cc1OC)CN(CC(=O)N[C@@H](COc1ccccc1)c1ccc(Cl)cc1)CC2 2325874539 QDZGMGXVRUGINB-DEOSSOPVSA-N 480.992 4.652 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 630269 FGOKVXJKWSYKIE-FQEVSTJZSA-N 493.512 4.536 0 50 JJAA biogenic CCOc1cc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)ccc1OC(=O)c1cccs1 660434 MZGDHKWAIHZPGD-CPNJWEJPSA-N 476.510 4.669 0 50 JJAA CCc1c(O)nc(SCC(=O)Nc2ccc(N(CC)CC)cc2C)n(-c2ccc(F)cc2)c1=O 1175563 LEOMKLJUPRKEBQ-UHFFFAOYSA-N 484.597 4.525 0 50 JJAA CCc1c2c(nc3sc(C(=O)N4CCc5cc(OC)c(OC)cc5C4)c(N)c13)CC(C)(C)CC2=O 2846203 MTEQEAYRZSXANE-UHFFFAOYSA-N 493.629 4.812 0 50 JJAA Cc1nn(C(C)(C)C)c(OC(=O)c2cccc(Br)c2)c1S(=O)(=O)c1ccccc1 2849418 DULHKADCSVYNLM-UHFFFAOYSA-N 477.380 4.761 0 50 JJAA Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cc(Br)ccc2o1 2884392 UYJPHHZNCDGFQT-UHFFFAOYSA-N 461.316 4.861 0 50 JJAA CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 3613218 QMRIUHFMATVMOJ-UHFFFAOYSA-N 454.548 4.520 0 50 JJAA CN(C(=O)Cn1cccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11813426 ONKBJBPQDOURMA-XMMPIXPASA-N 498.549 4.524 0 50 JJAA O=C1N[C@@H](CC(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 12191037 QPEITYNVAIRHMX-NVQXNPDNSA-N 489.579 4.786 0 50 JJAA CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14165902 UIUUQVQVLWMCOY-SFHVURJKSA-N 472.994 4.811 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCCCC3)cc12 14535800 COFBPFQBLNWURP-APWZRJJASA-N 456.587 4.731 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc(O)cc3)cnc2n1CCc1ccccn1 14540850 XLRDNLOIMPVSFR-UHFFFAOYSA-N 499.571 4.517 0 50 JJAA CN(Cc1ccc2nsnc2c1)C(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14888185 DUIYYEUDTWEEEV-NDEPHWFRSA-N 484.625 4.988 0 50 JJAA Cc1nc(NCc2ccc3nsnc3c2)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1 14992128 ALYJPZYUHAIBDJ-MRXNPFEDSA-N 476.587 4.772 0 50 JJAA C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2 15000873 RETPKTUMUYWYRW-GOSISDBHSA-N 491.979 4.866 0 50 JJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(Cl)cc3)C4=O)CC2)cc1C 15001447 SPNDGHWMNCBKLH-UHFFFAOYSA-N 490.003 4.775 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](N1CCC(Cc2ccccc2)CC1)CC3 15008125 OBSGZRAVIMKYGI-HSZRJFAPSA-N 470.642 4.713 0 50 JJAA Cc1ccc(N(Cc2ccc(C(=O)NCCSCc3ccco3)cc2)S(C)(=O)=O)cc1C 16156549 VLSDRJIJJYHONP-UHFFFAOYSA-N 472.632 4.526 0 50 JJAA CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169758813 UPHWMHIHAUQMAR-RUZDIDTESA-N 490.579 4.908 0 50 JJAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229972657 WYVWBPPALSLZKV-BHDDXSALSA-N 479.330 4.509 0 50 JJAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1O[C@@H](C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238881917 BLKPFCUMGVQKSL-WFXMLNOXSA-N 477.557 4.797 0 50 JJAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 253499443 HFUAUHBPXIPIFS-NSYQFPMCSA-N 457.655 4.789 0 50 JJAA biogenic COc1cc(-c2nc(-c3cc(C)n(-c4nccs4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526423 GCXKKGMQWSCHME-UHFFFAOYSA-N 490.541 4.956 0 50 JJAA Cc1cc(/C=C/C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)c(C)n1-c1ccnn1C(C)C 1875252882 MLWWVMZUTJOMPI-CSKARUKUSA-N 484.560 4.810 0 50 JJAA NC(=O)c1ccc(CSc2ccc(C(=O)N3CCC([C@H]4C(=O)Nc5ccccc54)CC3)cc2)cc1 1875252919 NBOAENBUBMACHN-RUZDIDTESA-N 485.609 4.666 0 50 JJAA NCc1ccc(-c2cccc(C(=O)N[C@H](CN3CCCC3=O)c3cccc(C(F)(F)F)c3)c2)cc1 2325853615 WRRSIKIXBYUXMN-XMMPIXPASA-N 481.518 4.925 0 50 JJAA Cc1ccc(CN(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1162131 GVSOVYMGGIPPIV-UHFFFAOYSA-N 462.493 4.843 0 50 JJAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(I)c2)c1 1182151 RMKSNAWMRIMDGF-LLVKDONJSA-N 454.333 4.637 0 50 JJAA O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccc(Br)cc3)nn12 1836720 MNVQSNSLKTXWAN-STZFKDTASA-N 490.382 4.707 0 50 JJAA CC[C@@H](C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 2858267 ZZBALKZEHVRXMM-MRXNPFEDSA-N 452.045 4.557 0 50 JJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1O 9235794 QNNXBCVZFCLIRC-UHFFFAOYSA-N 451.577 4.833 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCc2cccc(F)c2)C4)cs1 12099459 HYBIGEMFUFNQAY-KDOFPFPSSA-N 468.623 4.661 0 50 JJAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)N1CCc1ccccc1 14539570 RQAAFXZTJJJBEN-UHFFFAOYSA-N 493.611 4.605 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC/C=C/C(C)C)cnc2n1C[C@H]1CCCO1 14748068 WJNFPWZWSJKQLZ-WFNSPDMASA-N 476.577 4.878 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)ccc21 19723137 WDEKKRLPPCTKBJ-UHFFFAOYSA-N 457.574 4.790 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@H]3CCc4ccccc4C3)cnc2n1C 20777840 NPHHRALFMQRPCX-QFIPXVFZSA-N 482.584 4.901 0 50 JJAA Cc1cc2oc(C(=O)NC[C@H](c3cccc(C(F)(F)F)c3)N(C)C)cc(=O)c2cc1Cl 252499453 SAUXKYKODVAREE-QGZVFWFLSA-N 452.860 4.806 0 50 JJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc2c1OCCO2 409414326 SWCPETAMYKDARM-QHCPKHFHSA-N 473.529 4.852 0 50 JJAA O=C(NC[C@H](NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1)c1ccsn1 1875360567 IQLAYJMABBBZEP-DEOSSOPVSA-N 452.539 4.746 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)cc1 1099373 RHEIQYZRNIFOBS-UHFFFAOYSA-N 454.617 4.537 0 50 JJAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc3ccccc23)cc1 1200723 CUHDUSHXOBYAEI-UHFFFAOYSA-N 474.582 4.721 0 50 JJAA O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2079175 AUPBDWOQNYXPAK-NRFANRHFSA-N 456.325 4.761 0 50 JJAA CC1(C)C(=O)CCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)CCC1=O 4552040 ODOGZMXJRYATQH-UHFFFAOYSA-N 486.605 4.656 0 50 JJAA O=c1/c(=C/c2cccc(OCCOc3ccc(Br)cc3)c2)sc2nc3ccccc3n12 8738823 PALCJGCCFACPPO-JCMHNJIXSA-N 493.382 4.677 0 50 JJAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 8915315 OHNOHZYIEIIUNQ-JJRVBVJISA-N 467.658 4.751 0 50 JJAA CCOc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)cc(OCC)c1OCC 8934850 GOEVXSAPAKZSDR-UHFFFAOYSA-N 468.506 4.989 0 50 JJAA O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1 9287812 XPDJOZLREKVJRB-UHFFFAOYSA-N 489.311 4.727 0 50 JJAA CCCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 18093883 MBMZSHPAODEYJH-FQEVSTJZSA-N 474.424 4.978 0 50 JJAA O=C(Nc1ccc(Cn2cncn2)cc1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20617703 BXOUXNAFJLUYTL-UHFFFAOYSA-N 468.464 4.998 0 50 JJAA O=C(N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1 25578472 VCHQJAQPSXARAG-AWEZNQCLSA-N 487.527 4.969 0 50 JJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1Cl 239433150 XHCOOTMPBPAPBF-VRWZUIASSA-N 496.346 4.591 0 50 JJAA C[C@H](NC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)c1cn(C)c2cc(Cl)ccc12 1875333742 JWMMCPDWOJWACI-WVRMYWEISA-N 471.985 4.739 0 50 JJAA Nc1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(N)cc5)cc4[nH]3)cc2)cc1 2819978 WKJURPXEWJJWGJ-UHFFFAOYSA-N 462.513 4.899 0 50 JJAA O=C(Nc1ccccc1Sc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2856947 ADINNLVFQXTAJX-UHFFFAOYSA-N 489.018 4.764 0 50 JJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCc1ccccc1 2959397 CMICTFWZTZCMJP-UHFFFAOYSA-N 463.386 4.548 0 50 JJAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 3388338 XMRBDPCKWPVVQN-MRXNPFEDSA-N 489.812 4.554 0 50 JJAA COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(OC)c(OC)c2)cc1 8606556 KKLLPLUALCYGNH-MHZLTWQESA-N 485.540 4.596 0 50 JJAA COc1ccc(C2(C(=O)NC[C@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)CCCC2)cc1 11995240 CPCBSJBCZUNLCU-HSZRJFAPSA-N 457.574 4.701 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)NCc3cc(F)ccc3F)cc(NC(=O)C3CCC3)c21 12183262 ZLVMCDZIPSZGAF-UHFFFAOYSA-N 475.499 4.582 0 50 JJAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)[C@H](c2ccccc2)C2CCCC2)C3)nn1 12191147 CCAXWOYHTNLFDP-AREMUKBSSA-N 473.573 4.856 0 50 JJAA Cn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 12332182 WCBFGQWTHFMUFM-QFIPXVFZSA-N 488.654 4.889 0 50 JJAA COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc(NC(=O)Nc2ccc(OC)cc2)c1 12372110 WWTZPCGMLJRDQH-UHFFFAOYSA-N 463.490 4.591 0 50 JJAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14732994 NQAREZPBUVQLLT-DQEYMECFSA-N 478.681 4.761 0 50 JJAA CSc1nc(C(=O)N2CCc3c(cc(-c4cccc(Cl)c4)c(=O)n3CC3CC3)C2)cs1 14745822 AHJNBBNAGOGMBI-UHFFFAOYSA-N 472.035 4.956 0 50 JJAA COc1ccc(CCNC2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc1OC 14882950 NFHUFBAHIMXXHQ-JOCHJYFZSA-N 487.644 4.996 0 50 JJAA COc1ccc(CC(=O)NC[C@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc1OC 14954831 HZJGASXQYVCXRB-OAQYLSRUSA-N 477.532 4.683 0 50 JJAA O=C(c1ccoc1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 15003129 IPGZZPLDQAPAOO-QHCPKHFHSA-N 477.580 4.672 0 50 JJAA O=C(/C=C/c1cccs1)NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 15004257 MNYUWWDKJBHEDV-KBOKABMXSA-N 494.564 4.948 0 50 JJAA COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCc1ccc(C)cc1 15799738 ITESBUJSAGYYSS-YVLHZVERSA-N 495.338 4.853 0 50 JJAA CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1 15936470 JVXVYTJBXABSEI-UHFFFAOYSA-N 454.552 4.958 0 50 JJAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1c[nH]nc1-c1ccc(F)cc1 19223505 UDCKGGPQIWWGEL-SANMLTNESA-N 470.548 4.858 0 50 JJAA C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@@H](C)[C@@H]1C)C(=O)Nc1ccc(C(N)=O)cc1 229330671 GQJUIRRNAZNTIZ-TXXWUTRGSA-N 478.618 4.612 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)N1CCN(c3ccccc3)C[C@H]1C)C[C@H](c1ccsc1)O2 230016642 BPQKPAFNBGBCRH-QFQXNSOFSA-N 461.631 4.730 0 50 JJAA COc1ccc(-c2cc(=O)oc3c(C)c(O[C@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 238950541 YNUPOGYQISPFQE-QWFCFKBJSA-N 493.556 4.552 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239248093 YAUDJVBCOYMZLY-UXSPOZFSSA-N 459.373 4.544 0 50 JJAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1C[C@H]1COc2ccccc2O1 252570365 WNQIEAOCFXNTSF-HNNXBMFYSA-N 484.375 4.975 0 50 JJAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc(Cl)cc5nc(C)[nH]c45)cc3C)cnc2c1 1875328938 TZNCJIOABYAOKN-UHFFFAOYSA-N 488.935 4.994 0 50 JJAA CCOc1ccccc1C(=O)N1CCN(C(=O)N[C@@H](C)c2ccccc2-c2ccccc2)CC1 1875345756 IFBXCWYFKXPCOA-NRFANRHFSA-N 457.574 4.981 0 50 JJAA CNC(=O)CN(C[C@@]1(C)CCCN1Cc1ccccc1)C(=O)c1cc(C2CC2)nc2c(C)cc(C)cc12 1875388327 WUKNHJGEUPYCBB-WJOKGBTCSA-N 498.671 4.972 0 50 JJAA O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccccc1I 668474 POKDSVMLYMGPIB-UHFFFAOYSA-N 453.283 4.942 0 50 JJAA CCOC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccccc2Br)c(C(=O)OCC)c1C 718685 IIWFKPYRCRYMKT-GFCCVEGCSA-N 484.368 4.578 0 50 JJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC)c(OC)c4)c3N2)c1 884238 PUHCMZNOVMUSIP-YLJYHZDGSA-N 476.455 4.822 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc(C(=O)OC)c1C 1158508 PQIPWJGUEQLJGB-UHFFFAOYSA-N 460.733 4.688 0 50 JJAA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3n2)cc1 1171201 JIQDIEFJGDMQMD-UHFFFAOYSA-N 459.575 4.951 0 50 JJAA COc1ccccc1NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 1228570 AMFFMHPYKBVWFT-HKWRFOASSA-N 451.320 4.867 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 8444454 SREUXJMFLPMDPL-KGLIPLIRSA-N 466.353 4.794 0 50 JJAA COc1ccc(/C=C\C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccc(Br)cc1 8455704 LVFYLSSGGWVTGL-DXNYSGJVSA-N 481.346 4.788 0 50 JJAA COc1ccccc1CN1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 11841325 JJAIZFZYURRMHT-MHZLTWQESA-N 464.629 4.832 0 50 JJAA O=C(COc1ccccc1)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12034769 SYTOUBAMCJZGMY-UHFFFAOYSA-N 466.463 4.956 0 50 JJAA O=C(CC[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)Nc1ccc(C(F)(F)F)cc1 12196544 OPIMZKKXDBRAQH-SFHVURJKSA-N 450.501 4.707 0 50 JJAA COC(=O)c1cc(CNC(=O)c2cc(C3CC3)nc3ccccc23)cc(NC(=O)c2ccoc2)c1 12470592 LAALXURGHVANAE-UHFFFAOYSA-N 469.497 4.674 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3cccc(F)c3)cc12 20271950 OXYAFYWCUQPBDD-JXFKEZNVSA-N 482.556 4.738 0 50 JJAA COc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239231160 VAYHBOPVYGARIY-XEAGOBSMSA-N 497.378 4.659 0 50 JJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)Nc4ccn(-c5cccc(C(F)(F)F)c5)n4)c3)cc21 475236802 BICIGMVBRFYAFD-UHFFFAOYSA-N 478.434 4.798 0 50 JJAA CCCCc1nc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c(Cl)[nH]1 1857526799 YVSBLDIYKUEBDZ-UHFFFAOYSA-N 470.913 4.811 0 50 JJAA Cc1cccc(C)c1OC[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)c1ccccc1 1875335014 OSYNNLWOFNMDHD-SQHAQQRYSA-N 496.611 4.968 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccs2)cc1 1087515 RQXPUWIRCQXVOX-FQEVSTJZSA-N 486.018 4.941 0 50 JJAA COc1cc(Cl)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 1126808 WMDOFMUPOUOTDH-GOSISDBHSA-N 496.814 4.551 0 50 JJAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(C(=O)O)c(O)c2)n1 2862371 HTUMPAOKALPGCT-UHFFFAOYSA-N 452.517 4.975 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(C(F)(F)F)c2)cc1 2988426 NXXPMBGSHNNZNN-UHFFFAOYSA-N 488.597 4.857 0 50 JJAA COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)c1 6603384 LYDYWNIFEGNCSO-UHFFFAOYSA-N 472.876 4.892 0 50 JJAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 8893583 XCGZQUCGKHTNGV-UHFFFAOYSA-N 452.576 4.811 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)NC2CCCCC2)c1C 9113025 TVCLQVYMOWMZNN-UHFFFAOYSA-N 458.580 4.622 0 50 JJAA O=C(C[C@H](Nc1ccc(Br)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1 9371669 BKQPWWMFFWQKHC-SFHVURJKSA-N 472.360 4.990 0 50 JJAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1CCc1nc(-c2ccccc2)cs1 11839929 SMDGRXMSTCQHPV-NRFANRHFSA-N 453.583 4.541 0 50 JJAA CCN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cc(C)nc2onc(-c3ccc4c(c3)OCO4)c12 13641363 RMMVVSJVCCLSMK-UHFFFAOYSA-N 483.484 4.639 0 50 JJAA COc1cccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)c1 14543121 DWPJBVQCLRDVOY-UHFFFAOYSA-N 479.602 4.781 0 50 JJAA COc1ccc(-n2c(CNC(=O)c3ccc(C)s3)nnc2SCc2ccccc2)cc1 14999296 YUVAWCQRFCYFKV-UHFFFAOYSA-N 450.589 4.868 0 50 JJAA COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1Cl 16214714 IUAUQKNYRUTOLN-UHFFFAOYSA-N 495.428 4.561 0 50 JJAA CCCCOc1ccc(NC(=O)COc2ccccc2C(=O)NCCOc2ccccc2)cc1 16381719 JNASNQJWJBXZQQ-UHFFFAOYSA-N 462.546 4.692 0 50 JJAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16448372 HKBJVSAJTQPZPK-SFHVURJKSA-N 454.523 4.657 0 50 JJAA COc1ccc(C2=NO[C@@H](C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4Cl)n3)C2)cc1 20605955 RLQCFILZPCSLNA-HXUWFJFHSA-N 459.333 4.687 0 50 JJAA CC(C)[C@@H](C(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2n1C)N1Cc2ccccc2C1=O 252499021 RTTXWCSAOCCETA-RSXGOPAZSA-N 466.585 4.654 0 50 JJAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 299755036 AKCMCSIUQIGTCE-XMMPIXPASA-N 496.554 4.925 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3c(F)cccc3Cl)CC2)N(C)C(=O)C2CC2)c1 299800905 JKPPYTNXSZBYBY-QHCPKHFHSA-N 472.988 4.820 0 50 JJAA CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O 1857655832 GKZHXGWHYHISIH-UHFFFAOYSA-N 472.284 4.715 0 50 JJAA CC1(C)OC(=O)c2ccccc2[C@H]1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21 1875343766 UDVVHBJGQIMAPJ-VWLOTQADSA-N 455.510 4.726 0 50 JJAA COc1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c(OC)c1 848481 STQBOEGFEAZCDQ-UHFFFAOYSA-N 468.435 4.783 0 50 JJAA O=C(NCc1ccco1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865769 HQFCCKLODZCKDI-CMPLNLGQSA-N 475.290 4.890 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2c(F)cccc2Cl)cc1 1163586 VOWPFNSGDVYRMK-UHFFFAOYSA-N 467.006 4.817 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(NC(C)=O)cc4)c3n2)cc1 2770422 MYJWJAQTOZYWEG-UHFFFAOYSA-N 451.433 4.553 0 50 JJAA CC1(C)C[C@](CCNC(=O)CC[C@]2(Cc3ccc(F)cc3)CCC(=O)N2)(c2ccccc2)CCO1 12099108 FZFYDGBOFHYIEC-FQLXRVMXSA-N 480.624 4.831 0 50 JJAA O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 14958132 MPBKDRJGKWANSK-UHFFFAOYSA-N 494.595 4.799 0 50 JJAA C[C@@]1(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 15067188 ALZVVPQUBIOJBZ-SANMLTNESA-N 495.986 4.592 0 50 JJAA COc1ccc(C(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)cc1COc1ccc(Br)cc1 20602254 GXNSRPZZJIGCEG-IBGZPJMESA-N 487.272 4.509 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22215326 YUJQNPJCEMEIKR-UHFFFAOYSA-N 480.586 4.623 0 50 JJAA Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1 64033452 UFSKUSARDNFIRC-UHFFFAOYSA-N 452.413 4.747 0 50 JJAA fda O=C(COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)c2ccccc2)c1)N1CCCC1 239722325 CCBVRARXEOFMKY-QHCPKHFHSA-N 459.571 4.741 0 50 JJAA C[C@@]1(c2cccc(NC(=O)c3cc(-c4nc5ccccc5s4)nc4ccccc34)c2)NC(=O)NC1=O 920003701 PFBDIUZGOSXHNS-MHZLTWQESA-N 493.548 4.818 0 50 JJAA O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(c(O)cc3c(-c4ccccc4)cc(=O)oc23)O1 1857526266 MBNFSJDJUCXZGV-FQEVSTJZSA-N 491.499 4.868 0 50 JJAA Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCC(CCN3CCOCC3)CC2)cc1 1875326066 ZBOBPPBWJWWGLU-VAWYXSNFSA-N 498.671 4.881 0 50 JJAA Cc1c(C(=O)N[C@@H]2C[C@H]3CN(C(=O)c4cccc(Cl)c4Cl)C[C@@H]32)c2ccccc2n1C 1875327228 PXVUOYYYBZMTSA-UCLAIMLFSA-N 456.373 4.684 0 50 JJAA O[C@H](CNc1ncnc2sc(I)cc12)c1csc2ccccc12 1875340953 AKDYJGHFJWIZLI-GFCCVEGCSA-N 453.330 4.656 0 50 JJAA CCN(CC1CCC(C(=O)O)CC1)C(=O)[C@H]1C[C@H](n2cc(-c3ccc(F)c4ccccc34)nn2)C1 1875353930 KUULWJJXCHFLLK-FOUKWCRFSA-N 478.568 4.928 0 50 JJAA COC(=O)c1cc(Br)c(C)c(NS(=O)(=O)c2ccc(CCC(C)C)cc2)c1 2325876088 KMXTXSXGTJYWMJ-UHFFFAOYSA-N 454.386 4.934 0 50 JJAA COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@@H](C)CC4)cc1OC 664003 IFUGIXSQYFJERD-NSHDSACASA-N 479.524 4.969 0 50 JJAA O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1 1062314 KOGPLQNJJINNLX-UHFFFAOYSA-N 456.589 4.715 0 50 JJAA O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1 1542146 NBQKINXMPLXUET-UHFFFAOYSA-N 481.512 4.627 0 50 JJAA world CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(OC)cc2)S1 2207237 LQJVXJVOCJXRRI-QHCPKHFHSA-N 469.588 4.810 0 50 JJAA CCOC(=O)c1sc(NC(=O)COc2cc(Cl)ccc2Cl)c(C(=O)OCC)c1C 2591247 PNUJTSCHYDZSHU-UHFFFAOYSA-N 460.335 4.734 0 50 JJAA COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1 8916625 SUVBDWQXLWTGRI-MUUNZHRXSA-N 470.592 4.873 0 50 JJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccnc2)cc1 9763249 YBMFNNHNZWVHLL-QFIPXVFZSA-N 495.004 4.665 0 50 JJAA O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)c3csc4c3CCCC4)CC2)[C@H]1O)c1ccccc1 11784251 GXNXFMBVUNNFBL-FTJBHMTQSA-N 486.637 4.647 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3cccn3-c3ccccn3)CC2)n(C)n1 11909879 RQTZIMFZFVSSJY-MHZLTWQESA-N 496.659 4.510 0 50 JJAA COc1cccc(CNc2ncnc3sc(C(=O)N[C@H](C)CCCC(C)(C)O)c(C)c23)c1 12099598 BGIMEXXHZSXAIY-OAHLLOKOSA-N 456.612 4.680 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cccc5ncccc45)CC3)C2=O)cc1 14531753 YRLBSBWTUVYOSV-UHFFFAOYSA-N 486.616 4.698 0 50 JJAA Cc1cccc(-c2cccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N3CCN(c4ccccn4)CC3)c2)c1 14988964 SGKKOGCRJFBIQE-HHHXNRCGSA-N 494.639 4.648 0 50 JJAA COc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)ccc2N2CCCCC2)cc1 16400784 KFZXBHIMNITMST-FCHUYYIVSA-N 479.577 4.767 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)[C@H]1CCCC[C@H]1C(=O)O 20478352 YTPZZZULCXTICZ-JKSUJKDBSA-N 471.362 4.624 0 50 JJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CCn1nc(C)cc1C)C2 20514422 RARQDYWLHWBGLS-UHFFFAOYSA-N 469.969 4.649 0 50 JJAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3cc(C)on3)c2n1 21718691 OOJQLIIDJCCRLD-GOSISDBHSA-N 471.439 4.697 0 50 JJAA Cc1cc(OC(=O)C[C@@H]2CS(=O)(=O)C[C@H]2CC(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl 25558372 XRHJWWQPCOEEGI-HZPDHXFCSA-N 485.385 4.562 0 50 JJAA O=C(c1onc2c1CCCC2)N1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 426627636 HSAVTXLSOVJZCK-HHHXNRCGSA-N 498.627 4.717 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2nnc(C)s2)cc1F 1775965141 FVQKYNOSEHRYQN-MSOLQXFVSA-N 463.538 4.979 0 50 JJAA O=C([C@H]1CCN(c2ccccc2Cl)C1)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 1875346240 XKIMVAOEBFMALS-AOMKIAJQSA-N 485.813 4.826 0 50 JJAA C[C@H]1CCCN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)C1 1875391272 ROOSBFJFDNBAIP-AWEZNQCLSA-N 450.486 4.813 0 50 JJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCCCC1 845234 VUVKYKAEASDFSW-UHFFFAOYSA-N 453.262 4.804 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1OC 866090 JCWLWHLQMNHUDO-RXVVDRJESA-N 474.483 4.833 0 50 JJAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccs1)Nc1ccc(Cl)cc1 1424664 IPHYLQAWDMMINU-LJQANCHMSA-N 457.914 4.907 0 50 JJAA CCN(CC)CCn1c(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)nc2ccccc21 2762047 MSIBLVZAJQCATK-WUKNDPDISA-N 456.594 4.833 0 50 JJAA Fc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4nc5c6ccccc6ncn5n4)cc3N2)cc1 2806959 DDJCOXZOAACNBJ-AEFFLSMTSA-N 453.403 4.940 0 50 JJAA CCCCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2854931 ZOOOQPHHICHHDT-UHFFFAOYSA-N 482.602 4.880 0 50 JJAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc2c(c1)OCO2 9059404 BBTXBSMLDVHXMH-UHFFFAOYSA-N 459.449 4.721 0 50 JJAA O=C(Cn1ccnc1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 11784977 UHNUQKFVTRFFPV-MUUNZHRXSA-N 486.660 4.655 0 50 JJAA CC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)cc2ncn(Cc3ccc(F)cc3)c12 11908896 SEZQKAFLSZTRTK-QHCPKHFHSA-N 478.568 4.603 0 50 JJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCC(C(N)=O)CC2)C1 12381404 LFKROPMJXJGAIU-QGZVFWFLSA-N 485.625 4.628 0 50 JJAA Cc1cc(-c2ccc(OCC(=O)NC[C@H]3C[C@@H]4C=C[C@H]3C4)c(CN3CCOCC3)c2)c2ccccc2n1 14978814 MWFOLNUAKRGBBV-GIFXNVAJSA-N 497.639 4.750 0 50 JJAA Cc1ccc(C)c(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)Cc2nonc2C)c1 14979567 BNKOBOQMVLPMSI-VWNXMTODSA-N 468.598 4.528 0 50 JJAA CSCCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(C(C)=O)s2)CC1 15005770 JSSQGGYRDXMDAJ-OAQYLSRUSA-N 490.666 4.765 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@@H]45)c3n2)c1 15319160 DDTOXYXZWVFIFO-UTKZUKDTSA-N 488.510 4.845 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC[C@H]4CCCN5CCCC[C@@H]45)cc3n2)cc1 15319782 PVOVSLQURVPQML-UTKZUKDTSA-N 488.510 4.845 0 50 JJAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/C(F)(F)COc1ccccc1 64858680 WSNODXPBBALQOF-CVVQNLJASA-N 452.538 4.683 0 50 JJAA in-vitro O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1 239222128 UKOJCNGVUDPZEE-HXXJEITRSA-N 478.854 4.747 0 50 JJAA C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCC[C@H]1c1cccs1 239433481 XTHPXXPQOUVBTB-UZLBHIALSA-N 482.071 4.740 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)ccc1OCC(=O)O 253413753 VPFLSSVGIWEFJJ-GOSISDBHSA-N 490.439 4.512 0 50 JJAA biogenic COC(=O)[C@@H](C)CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 1352409537 MAPDSVBFYXLGPS-NRFANRHFSA-N 453.542 4.991 0 50 JJAA COc1ccc(C)cc1C1(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CCOCC1 1857531827 BXNIHVNPHNDMIW-UHFFFAOYSA-N 475.467 4.551 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1132048 MPCXUNNMNPTUCH-UHFFFAOYSA-N 486.615 4.568 0 50 JJAA CCOC(=O)C1=C(CSc2nccc(-c3cccs3)n2)N(CC)C(=O)N[C@H]1c1ccccc1 2732806 GFNFYCNFWNFFNC-NRFANRHFSA-N 480.615 4.901 0 50 JJAA O=C(Nc1ccc(N2CCOCC2)c2nonc12)c1ccc(COc2ccc(Cl)cc2Cl)o1 2781810 UJISYBJYQNKJSS-UHFFFAOYSA-N 489.315 4.791 0 50 JJAA COc1c(F)c(F)c(C(=O)Nc2cc(C)c(I)cc2C)c(F)c1F 2879596 BFUYDUIHTKMGNA-UHFFFAOYSA-N 453.173 4.725 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 2962774 FNFWMXCLOFFTRS-UHFFFAOYSA-N 498.626 4.728 0 50 JJAA O=c1c2cc(Br)cc(Br)c2ncn1Cc1ccc(C(F)(F)F)cc1 3132097 YFRHWWJSSOLBRZ-UHFFFAOYSA-N 462.063 4.989 0 50 JJAA Cc1cc(Cl)ccc1OC[C@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 11847503 BUMQYQRREJGPTD-JOCHJYFZSA-N 493.003 4.550 0 50 JJAA CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1cccnc1)C2 12212538 DDJYGCNIJNALLF-FQEVSTJZSA-N 459.493 4.699 0 50 JJAA COc1ccc2cc(CN(C(=O)[C@H]3CCCCN3C)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 12510320 ZMSTXPPQHVXLST-RUZDIDTESA-N 493.677 4.620 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccccc1S[C@@H](c1ccc(F)cc1F)C2 14951870 ALCMPWUESGRRRB-MZNJEOGPSA-N 482.552 4.675 0 50 JJAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C/C(Cl)=C/c2ccccc2)C3)o1 15007340 ZKFLPWVVJBZNLZ-MTJSOVHGSA-N 465.981 4.697 0 50 JJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2ccoc2)cc1 20109484 JLLJRRQCPQHKIB-UHFFFAOYSA-N 475.545 4.762 0 50 JJAA CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12 29056064 RSQPNXBTPUXMQN-UHFFFAOYSA-N 473.360 4.501 0 50 JJAA in-vitro C[C@H]1COc2ccccc2CN1C(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2 1875342942 ANPLIYZCIGCHRQ-INIZCTEOSA-N 466.379 4.937 0 50 JJAA O=C(N[C@@H](Cn1cccn1)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862041 HCHCZFGEQRKRQE-NDEPHWFRSA-N 499.578 4.909 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 708344 MYKXVWQBRKFARL-OAQYLSRUSA-N 452.967 4.549 0 50 JJAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2c(c1)OCO2 1108932 MNMKDFZIVNZPQW-MUUNZHRXSA-N 451.478 4.576 0 50 JJAA C[C@H](CNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1)c1ccccc1 11786748 FQPDIZJSESHZDS-OAQYLSRUSA-N 471.601 4.707 0 50 JJAA CC[C@@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCC(c3ccccc3)CC2)c1 11979372 AOGOBHRLQRHQPF-OAQYLSRUSA-N 463.622 4.855 0 50 JJAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3ccc(OC)cc3)n2C)cc1 12190374 LBRHQTVDZCUMOJ-DEOSSOPVSA-N 488.613 4.838 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2)C4)cs1 20212232 KHSULEJEDUEVFC-CXAGYDPISA-N 454.596 4.618 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(-c3cc(Br)cs3)n2CC)cc1 20214559 FMRAXHGGMFXCKV-UHFFFAOYSA-N 467.414 4.919 0 50 JJAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNC[C@H]2C[C@H]3C=C[C@H]2C32CC2)CC1 104385206 UXCKRVUMIFVTBN-GMKZXUHWSA-N 460.622 4.514 0 50 JJAA O=C(Nc1ccc(Br)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239433031 XCRBYVLRVICDIM-XYNCURNNSA-N 497.776 4.912 0 50 JJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC[C@H]2CCCO2)cc1 1857526223 ASFBKOIVTLYEDD-LJQANCHMSA-N 461.514 4.669 0 50 JJAA Clc1nc(Cl)c2c(n1)nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1 1857780413 DUTRMKWSHLZMKC-UHFFFAOYSA-N 453.377 4.504 0 50 JJAA Cc1ccc2c(C3CCN(C(=O)CCNC(=O)NC45CC6CC(CC(C6)C4)C5)CC3)c[nH]c2c1 1875254405 GLZYSZYOCMRKQE-UHFFFAOYSA-N 462.638 4.840 0 50 JJAA C[C@@H](C(=O)N(C)Cc1ccc(Br)cc1)N1CCC(c2c[nH]c3ncccc23)CC1 1875331534 LVUUMJBJJJZHDV-INIZCTEOSA-N 455.400 4.552 0 50 JJAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@H]1C[C@H](C(=O)OCc2ccccc2)C1 1875333560 BNZLVFDCANANSN-UAPYVXQJSA-N 470.978 4.936 0 50 JJAA C[C@@H](Cc1cccc(O)c1)NC(=O)N1CCN(c2ccc(Br)cc2C(F)(F)F)CC1 1875342163 ATAOZZTTWVMQCI-AWEZNQCLSA-N 486.332 4.636 0 50 JJAA C[C@@H](c1nc([C@@H]2CCOc3ccccc32)nn1-c1cncc(Br)c1)n1cc(Cl)cn1 1875349484 ZBHHOXPGNFJEHW-SCLBCKFNSA-N 485.773 4.798 0 50 JJAA O=C(CCc1cccc(Cl)c1)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)o1 1875354585 JVDRUBQYSZPJDD-FQEVSTJZSA-N 457.357 4.903 0 50 JJAA Cc1ccc(-c2csc3nc(SCC(=O)NC[C@@H]4CCCO4)n(-c4ccccc4)c(=O)c23)cc1 1128527 PHQAFMMXAQZJPR-FQEVSTJZSA-N 491.638 4.810 0 50 JJAA COc1ccccc1NC(=O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1 1196366 CPDGUKPKQBYHFS-UHFFFAOYSA-N 473.554 4.738 0 50 JJAA CCCOc1c(Br)cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 2114211 ZVLPVLDXTPOFSZ-HXUWFJFHSA-N 489.366 4.575 0 50 JJAA CCOC(=O)C1=C(CSc2nccc(-c3cccs3)n2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732805 GFNFYCNFWNFFNC-OAQYLSRUSA-N 480.615 4.901 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Br)cc2)cc1 2979134 CIIGIAXJUDGBER-UHFFFAOYSA-N 499.430 4.538 0 50 JJAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 8722788 QECWMZMSFJZNGP-UHFFFAOYSA-N 471.406 4.964 0 50 JJAA COc1ccc(C(=O)CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(SC)cc2)cc1 12036430 NYNWQAMMHFLABD-QFIPXVFZSA-N 466.603 4.647 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 12246818 NDFRKVZFAPWCAD-UHFFFAOYSA-N 475.614 4.688 0 50 JJAA CCOC(=O)c1c(CN2CCC(C(=O)OCC)(c3ccccc3)CC2)oc2ccc(OC)cc12 12410658 YTGLVYQBDDZDRZ-UHFFFAOYSA-N 465.546 4.715 0 50 JJAA COc1cc2c(C(=O)OCCN(C)C)c(CSc3ccccc3)n(C)c2cc1Br 12427997 VWMZSHYIDHOICF-UHFFFAOYSA-N 477.424 4.960 0 50 JJAA Cc1ccccc1N(CC(=O)NCCSCc1ccccc1Cl)S(=O)(=O)c1ccccc1 12854142 JEWJKJLMSGYJML-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA O=C(Nc1ccc(Br)cn1)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12 13959187 JWKIDMAGQVQHBT-UHFFFAOYSA-N 462.229 4.883 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)CC(C)C)C3)CCC(=O)N2)c2ccccc12 14878947 BJSUNQDIFDMCAW-ZTOMLWHTSA-N 478.633 4.674 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(CC(C)C)on4)c(C)o3)cc2)o1 14882525 NXIQQKHUTZUUJK-UHFFFAOYSA-N 492.532 4.758 0 50 JJAA CC1(C)C[C@@](CCNC(=O)CC[C@@]2(Cc3ccsc3)CCC(=O)N2)(c2ccccc2)CCO1 14884727 VQNMMJOQHSPSMC-SVBPBHIXSA-N 468.663 4.753 0 50 JJAA Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 18209927 OMISKLSNHKSEHU-UXHICEINSA-N 496.493 4.594 0 50 JJAA O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1 20028631 RYFNGBXVGNUJHL-UHFFFAOYSA-N 459.718 4.662 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@H](NCc1cccc(F)c1F)CC3 20453720 TYZFMUDADKQHTP-LJQANCHMSA-N 488.563 4.980 0 50 JJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2C(=O)O)cc1OC 245255450 IHNSIYZSOLOHHM-SIBVEZHUSA-N 490.512 4.662 0 50 JJAA biogenic O=S(=O)(CC[C@H]1[C@@H]2C=C[C@H]3[C@H]2[C@@H]2[C@@H]1C=C[C@@H]2[C@@H]3CCS(=O)(=O)c1ccccc1)c1ccccc1 247320030 LJZXJWOHIWWCJK-WVZWYIRJSA-N 494.678 4.811 0 50 JJAA CN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 299776059 KCZJZPABPUAPSD-SANMLTNESA-N 492.689 4.642 0 50 JJAA COc1ccccc1OCc1ccc(C(=O)OCC(=O)N2CCC[C@H]2c2ccc(F)cc2)o1 1875255037 QALSUVXCTSAXLL-FQEVSTJZSA-N 453.466 4.527 0 50 JJAA C[C@H](N[C@H](CN(C)C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(Br)c1 2325861764 ZXOKZVCXWZOSQF-KPZWWZAWSA-N 459.215 4.975 0 50 JJAA O=C(COc1ccc(C(=O)Nc2cc3c(nc2O)CCCC3)cc1)Nc1cccc(C(F)(F)F)c1 2325879050 GFUJMLDQYXUZBK-UHFFFAOYSA-N 485.462 4.955 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccc(F)cc2)cc1 1220646 PBKHLFYNTSEOBP-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)cc1 2876589 ARSIGLQLQWWGJU-UHFFFAOYSA-N 491.034 4.696 0 50 JJAA CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 2976074 XCMFEPUXGXWFHP-NRFANRHFSA-N 474.395 4.927 0 50 JJAA CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 3672623 YYMDOJNSWPAZGO-QGZVFWFLSA-N 484.780 4.657 0 50 JJAA CC1(C)CC(NC(=O)C(=O)OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1 4256608 LCAWHUGZYGWRKS-UHFFFAOYSA-N 474.686 4.888 0 50 JJAA Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCCc4ccccc4)c(=O)c32)c1 8611099 FMNRAVQNVLTNAB-UHFFFAOYSA-N 478.596 4.765 0 50 JJAA Cc1ccsc1[C@H]1Cc2c(C(=O)N(C)Cc3nccn3C)c(=O)cc(C)n2-c2ccccc2S1 11789967 NHODDVVFJDVDTH-JOCHJYFZSA-N 490.654 4.911 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cnn3c(-c4ccco4)ccnc23)sc2c1CC[C@H](C)C2 13644530 GUCGZCFVNJFYKV-ZDUSSCGKSA-N 450.520 4.605 0 50 JJAA CN(Cc1ccc(OC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1)Cc1cnn(C)c1 14987249 YURKWRAQBVZZTR-UHFFFAOYSA-N 486.538 4.755 0 50 JJAA COc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)ccc1OCc1ccccc1 14991955 BDORAIHDKCZDAF-FTJBHMTQSA-N 471.601 4.682 0 50 JJAA O=C(c1ccccc1I)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19798852 XTORCHCFJFSXFJ-UHFFFAOYSA-N 482.365 4.839 0 50 JJAA CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OC(F)F 20607894 GYDYBCRJKVLRCU-FQEVSTJZSA-N 455.465 4.514 0 50 JJAA CCNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1cccc(Cl)c1 23361561 CBPWIVYXSAIKNZ-BDYUSTAISA-N 478.036 4.788 0 50 JJAA O=C1CC[C@H](N2CCN([C@@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccc2ccccc2c1 23505371 LSQZSIPVNUGXPC-XZWHSSHBSA-N 467.657 4.896 0 50 JJAA COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c(F)c1F 55554234 FLOVYJLTXSWHOB-UHFFFAOYSA-N 473.470 4.826 0 50 JJAA aggregator C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1 142081723 UOFYSRZSLXWIQB-UHFFFAOYSA-N 487.539 4.509 0 50 JJAA in-vitro O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1 225500780 ITVIAGGCTGLZFF-XMMPIXPASA-N 499.508 4.660 0 50 JJAA Cc1csc([C@@H](C)N(C)C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)n1 299758643 LMHAIIHEMWLPRN-QGZVFWFLSA-N 458.591 4.725 0 50 JJAA CCc1ccc(C(=O)N[C@H]2C[C@@](CNC(=O)c3c(F)cccc3Cl)(c3ccccc3)C2)[nH]1 1875326432 BGGYPXFTUYKQJO-HMRCJKRNSA-N 453.945 4.630 0 50 JJAA O=C(CN1CCC(NC(=O)[C@H](Cc2ccccc2)Cc2ccc(Cl)cc2)CC1)Nc1ccccc1 2325879856 KFOZGKJLSBKRMU-XMMPIXPASA-N 490.047 4.961 0 50 JJAA C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1 1163112 SWOIVJFIBNCBRB-OAHLLOKOSA-N 459.365 4.741 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2c(F)cccc2Cl)cc1 1163582 VSCDCENMIFYSQW-UHFFFAOYSA-N 486.996 4.563 0 50 JJAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(Br)c1 1170066 DYKOEPLBDWJLOI-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)Nc1cc(Cl)ccc1C 2529435 XLPXNLGOMMSBGV-UHFFFAOYSA-N 450.878 4.880 0 50 JJAA Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)o1 2835411 VKDIIJHKVWACSZ-UHFFFAOYSA-N 479.343 4.613 0 50 JJAA CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O 6470489 CQXHRUINRWPAMH-WOJGMQOQSA-N 475.364 4.831 0 50 JJAA Cc1ccsc1CN(C(=O)c1oc2ccc(Br)cc2c1C)[C@@H]1CCS(=O)(=O)C1 8612059 ALEXMYKDKPRYEO-OAHLLOKOSA-N 482.421 4.703 0 50 JJAA COc1ccc(OC)c(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C)cc4)coc3c2)c1 8717321 WXWGNUZNMMCYQZ-UHFFFAOYSA-N 461.470 4.928 0 50 JJAA CCC[C@]1(C2CCN(C[C@@H](C)CCC=C(C)C)CC2)NC(=O)N(CCc2ccccn2)C1=O 11913199 OSSHIFXNQLXSIX-WXVAWEFUSA-N 454.659 4.809 0 50 JJAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O)N1CCCCC1 12036038 LXXVVHYBRAVUQB-UHFFFAOYSA-N 475.633 4.684 0 50 JJAA COCc1c(C(=O)N2CCCC[C@H]2c2cccnc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12080013 JEDBMQHPVMVQGR-VWLOTQADSA-N 494.599 4.727 0 50 JJAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N(C)Cc2cc3ccccc3s2)c1 12456158 ABRIVSUSSFHBJO-UHFFFAOYSA-N 473.598 4.846 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCc3nnc(CCNC(=O)C4CCCCC4)n3CC2)c1 14884226 QOORRVUYWAEKNC-UHFFFAOYSA-N 471.649 4.551 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccccc1OC(F)(F)F 14958707 WCHYVGVBKGETSZ-MRXNPFEDSA-N 470.875 4.638 0 50 JJAA COCCC(=O)Nc1cc(C(=O)NCCc2c[nH]c3ccccc23)cc2nc(-c3ccccc3)n(C)c12 14975586 FDQBOFGWBNQKMS-UHFFFAOYSA-N 495.583 4.669 0 50 JJAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)C2 14988533 IQHZPXONQFLKJC-UHFFFAOYSA-N 477.557 4.660 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 16393693 CXAGUAIZAZFVCN-UHFFFAOYSA-N 464.465 4.832 0 50 JJAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccccc3Cl)n2)cc1NC(=O)C(C)C 16625131 LPFWWUYBEGQLAE-MRXNPFEDSA-N 452.942 4.666 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239347115 MDKFZTPGASUDNX-NQDKFLQJSA-N 453.325 4.803 0 50 JJAA COC(=O)c1ccc(COc2cc(O)c3c(c2)C=CCCCC(=O)CCC[C@H](C)OC3=O)o1 254798707 ZKYHKTULGJJUMU-INIZCTEOSA-N 456.491 4.833 0 50 JJAA O=C([C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@H](c2ccc(F)cc2)CC1 1875334490 PQHJUZBTGLXMFR-QOKIKDITSA-N 456.558 4.652 0 50 JJAA C[C@H](NC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F)c1ccccc1NS(=O)(=O)c1cccs1 1875335263 ZCIRKCLGDKWCEG-IAOVAPTHSA-N 462.543 4.808 0 50 JJAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)[C@@H](O)[C@](O)(c1ccccc1)C(F)(F)F 2325853619 WUWLPLBTWDMSIL-AOYPEHQESA-N 465.471 4.934 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3N2)cc1 1067666 OWARMSOLIQKIFC-GDBMZVCRSA-N 451.836 4.853 0 50 JJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 1140564 AROZGAHAIMFNOB-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2999100 YDLHBFSYBALJRS-GOSISDBHSA-N 463.408 4.812 0 50 JJAA COC(=O)c1ccc(NC(=O)CSC2=NC(=O)/C(=C\c3ccccc3)N2c2ccccc2)cc1 4531075 CJOJJWZRIVKYQE-CJLVFECKSA-N 471.538 4.589 0 50 JJAA CC[C@H](C(=O)NCCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 8593592 SONDNUOORBQOBT-HSZRJFAPSA-N 488.053 4.779 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 9968544 LLMWJBZTHJLJTR-KWMZMRFFSA-N 457.913 4.999 0 50 JJAA CCCc1c(C(=O)N[C@H](CC)c2cccs2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 12217878 YXULAQMLLQGTDJ-GOSISDBHSA-N 452.576 4.829 0 50 JJAA COc1cc(CN2CCC(C(=O)NCCc3ccccc3)CC2)ccc1OCc1ccccc1 12467841 AFBAHBQBZFDTMQ-UHFFFAOYSA-N 458.602 4.845 0 50 JJAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2cn(C)c4ccccc24)C3)cc1 14537583 LPHSXLPFBNOZEM-UHFFFAOYSA-N 497.643 4.662 0 50 JJAA CCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 14748469 NIBJVFRHJNVWAV-WIOPSUGQSA-N 480.649 4.626 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2CCOC(C)(C)C2)CC1 14885709 AWGZFZRRXLZGNF-RDGATRHJSA-N 484.612 4.854 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 15659522 YJWVLOYIWIYODP-FCKOQQNDSA-N 488.996 4.605 0 50 JJAA CCOc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3c(C)cc(C)cc3Cl)C2=O)cc1 16474249 OJWXSHLIWRYEKX-LJQANCHMSA-N 460.983 4.749 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1 32573419 NJXCBWLPKVCCBX-RTWAWAEBSA-N 453.936 4.616 0 50 JJAA COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)sc(C)c1C 238899349 FWQFECJWKWTCSZ-YPAWHYETSA-N 476.554 4.511 0 50 JJAA COc1ccc(-c2cc(=O)oc3c(C)c(O[C@@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 238950539 YNUPOGYQISPFQE-BJLQDIEVSA-N 493.556 4.552 0 50 JJAA O=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239046899 FYXBUSSMZWGJKH-PXQWOVGCSA-N 452.432 4.515 0 50 JJAA CCCCCCc1c(C)c2ccc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2oc1=O 253394037 VWOOUTZXHHVCRN-MXVIHJGJSA-N 471.594 4.919 0 50 JJAA COc1ccc2cc([C@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5C(C)C)c(=O)n(C)c2c1 409414145 PGHOWUGBVAKKFC-RUZDIDTESA-N 496.567 4.932 0 50 JJAA COc1ccc([C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccc3cccnc3c2O)cc1 1848443115 VWSMXKVNPDXEBI-HDYLNDSGSA-N 473.617 4.852 0 50 JJAA COC(=O)c1ccc(F)c2c1CN(C(=O)Nc1nc3ccc4nc(C)sc4c3s1)CC2 1875327710 HLOIETUZVZQLOQ-UHFFFAOYSA-N 456.524 4.730 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc(C(C)=O)c1C 934412 ILCFRDJYNKSTJO-UHFFFAOYSA-N 478.320 4.557 0 50 JJAA CCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1761559 KCKWFCCKGZLJPF-KRWDZBQOSA-N 470.620 4.703 0 50 JJAA Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1C 4122813 QVRSYPMPRXRHGC-UHFFFAOYSA-N 457.574 4.592 0 50 JJAA COc1ccc([C@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2CCC2=CCCCC2)cc1OC 8583246 LNXHBLCQHKUVHR-ZWNWOPDOSA-N 454.611 4.885 0 50 JJAA Cc1cc(C)n(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)n1 12166660 BLZQJXSEZKXCBV-HSZRJFAPSA-N 489.616 4.702 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 12211907 CNMGYVJDVWLGOX-MHZLTWQESA-N 483.616 4.764 0 50 JJAA COc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c(C)o1 12462149 ZHNUYZFQNDRIHO-UHFFFAOYSA-N 459.531 4.682 0 50 JJAA biogenic,in-vitro Cc1csc(CNC(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)n1 14980567 ABIQUSVVHJBRSY-UHFFFAOYSA-N 450.593 4.580 0 50 JJAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)c1 14992080 MOEGHZPEAVEJKP-NRFANRHFSA-N 459.615 4.747 0 50 JJAA Cc1cccc([C@H]2CCCN(C(=O)C[C@@]3(c4cccc(C(F)(F)F)c4)CC(=O)N(C4CC4)C3=O)C2)c1 14994203 WPEGYHZKSSAUGV-DCFHFQCYSA-N 498.545 4.969 0 50 JJAA Cc1cccc(N2C(=O)NC(=O)[C@](CCc3ccccn3)(Cc3ccc(C(C)C)cc3)C2=O)c1 16293303 RGGHOZGNZKAZOC-NDEPHWFRSA-N 455.558 4.958 0 50 JJAA COc1ccc(C(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1COc1ccc(Br)cc1 20602253 GXNSRPZZJIGCEG-LJQANCHMSA-N 487.272 4.509 0 50 JJAA O=C(N[C@H]1CCc2ccccc21)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 169763995 QEGRXEFPECWKNB-KNQAVFIVSA-N 470.598 4.672 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257355581 BKPNMUHLOXZELU-LMYYACLSSA-N 492.653 4.590 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc(OC)cc2)cc1F 1775965139 VSONMLSBJVORGT-UHFFFAOYSA-N 481.549 4.564 0 50 JJAA Fc1cccc(Cl)c1CN(CCCn1ccnc1)Cc1c[nH]nc1-c1ccc2c(c1)OCCO2 2325861469 RCJRBLKQWHOEBP-UHFFFAOYSA-N 481.959 4.929 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc(OC)c1OC 881684 FSPRVZXVKIOIAV-UHFFFAOYSA-N 477.542 4.956 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc2c(c1)OCCO2 1064940 GFNIVXBBORNDLM-VWLOTQADSA-N 484.335 4.772 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 1173732 FUSFSJXKGGJHOG-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)n1-c1ccccc1 9260938 WOQCXVZYKCBVMI-UHFFFAOYSA-N 472.614 4.914 0 50 JJAA CC(C)NC(=O)c1cn(C2CCCC2)cc(C(=O)NC(c2ccccc2)c2ccccc2)c1=O 12510881 VPNFQGLNTARHLF-UHFFFAOYSA-N 457.574 4.621 0 50 JJAA CN(Cc1nc2ccccc2s1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O 14880665 KQSUPMKRGZHYBG-MUUNZHRXSA-N 489.641 4.922 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccc(F)c3F)CC2)[C@H]1OCc1ccccc1 14882797 CGTIWJRQYLOIPI-SXOMAYOGSA-N 490.550 4.915 0 50 JJAA CN(C(=O)c1cccnc1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14964347 CJTQINGUPIDNAF-JRWCXLMHSA-N 489.566 4.995 0 50 JJAA COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)cc1 14970142 AEHBHLHBKBCOQC-JLHYYAGUSA-N 454.571 4.704 0 50 JJAA CC(C)(C)CN1CCC(O)(c2ccc3oc(C(=O)NCCc4ccc(F)cc4)cc3c2)CC1 14976330 GXXHHQXMGDACGB-UHFFFAOYSA-N 452.570 4.874 0 50 JJAA O=C(NCC1C2CC3CC(C2)CC1C3)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O 14985211 DONQIGSKFGMDGE-UHFFFAOYSA-N 459.634 4.557 0 50 JJAA Cc1csc(CN(C)[C@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)n1 14990484 UYJPPGSIPUQJLA-SFHVURJKSA-N 468.623 4.594 0 50 JJAA CCOc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)ccc1O 14999782 QPZNRZNFAVCMLF-CTNGQTDRSA-N 462.512 4.823 0 50 JJAA Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)cc2)cc1 18202987 BDFUCKRKQITJKK-HNNXBMFYSA-N 466.584 4.853 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccco3)C(=S)Nc3ccccc3)C2=O)cc1 22077385 GBGLUBDVXRXGED-JOCHJYFZSA-N 463.559 4.600 0 50 JJAA COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccccc2F)cc1 22298941 LEPKGXGXXKEOJY-UHFFFAOYSA-N 455.493 4.979 0 50 JJAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 101887359 JTXHUXXTSHKQPL-WFDFDODZSA-N 481.504 4.661 0 50 JJAA CCCCOc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239309520 HQGROLAHAQXVHU-MAKNZWJESA-N 457.526 4.642 0 50 JJAA CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@H](C)C(=O)c1ccc(Br)cc1 251629845 RBORSJQUIAOABA-RWRYZHGASA-N 480.152 4.938 0 50 JJAA CC1(C)CN(C(=O)[C@@H](O)Cc2cc(Cl)cc(Cl)c2)Cc2c(Br)cccc21 1875347049 PRIYQXQSQUHDCY-SFHVURJKSA-N 457.195 4.979 0 50 JJAA COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1080376 AATXGDCNHIMCMU-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)c(OCc3ccccc3)cc2Cl)NC(=O)N1 1126951 HWYARZBXEATUGN-JOCHJYFZSA-N 458.942 4.899 0 50 JJAA O=C(Nc1nc(-c2ccccc2)cs1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1137171 IMHPLZVNUQHTDD-JOCHJYFZSA-N 453.523 4.656 0 50 JJAA COc1ccc(Cl)cc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1138699 LSVBERKZSVGQGK-MRXNPFEDSA-N 474.966 4.934 0 50 JJAA CC(=O)COC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)cc1 1154192 XNQBMRHPOJTUJV-UHFFFAOYSA-N 494.297 4.788 0 50 JJAA CCOc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 1206236 SLGYQOVHNOMKDY-UHFFFAOYSA-N 458.967 4.957 0 50 JJAA Cn1nc(-c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(Br)c1C(F)(F)F 2731582 LCYNZBHNCUNSRT-UHFFFAOYSA-N 484.305 4.708 0 50 JJAA Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 2860695 BLJNWGPHOBEQIP-UHFFFAOYSA-N 499.021 4.504 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2CC)cc1 2877159 CASZIBRTXGXNEV-UHFFFAOYSA-N 477.384 4.563 0 50 JJAA CCCCOc1ccccc1C1C(C(=O)OC)=CN(Cc2ccc(OC)c(OC)c2)C=C1C(=O)OC 9497848 NQPAWWURSIDKLS-UHFFFAOYSA-N 495.572 4.596 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C(=O)c1ccc(-n3ccnc3)cc1)CC2 12246034 ZRIVVTUQHKIXBU-AREMUKBSSA-N 482.628 4.743 0 50 JJAA Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc1 13372011 GDYMBHZVCXNUSC-UHFFFAOYSA-N 478.508 4.548 0 50 JJAA O=C(NCc1cccc(F)c1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14741993 UZMRAPFUFBTMDK-IZZNHLLZSA-N 485.603 4.708 0 50 JJAA O=C(O)c1cc(I)ccc1N[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1 14944426 FJHCODMFLLSCDN-QHAWAJNXSA-N 499.304 4.852 0 50 JJAA CC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 14992875 GEMGOLLNFPRMIO-UHFFFAOYSA-N 455.961 4.580 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc4ccccc4nc3Cl)[C@H]2C(=O)N1Cc1ccccc1 138070193 BUDLDBOWZFYTJE-WXFUMESZSA-N 469.928 4.935 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 239248092 YAUDJVBCOYMZLY-KJFKEOBUSA-N 459.373 4.544 0 50 JJAA COC(=O)[C@@H]1c2ccccc2C[C@@H]1NC(=O)[C@@H](Oc1ccc(Br)cc1)c1ccccc1 2325861882 BEYJCZYFZWGXOB-ZRBLBEILSA-N 480.358 4.567 0 50 JJAA C[C@H](NC(=O)CNC(=O)CSc1nc2cc(C(F)(F)F)ccc2s1)c1ccc(F)cc1 2325876983 GLDWJZGHVCEMAQ-NSHDSACASA-N 471.501 4.540 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1Br 881856 GKTPYQIEUJWQMI-UHFFFAOYSA-N 483.347 4.788 0 50 JJAA CCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1 1062473 NSYZZHJQFGUTBA-UHFFFAOYSA-N 469.588 4.846 0 50 JJAA O=C(Nc1cc(C(=O)Nc2cccc(O)c2)cc(C(=O)Nc2cccc(O)c2)c1)c1ccccc1 1234972 KFUANWRXKQURGU-UHFFFAOYSA-N 467.481 4.855 0 50 JJAA O=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1 2878804 RKNSMRTYLBRMHJ-UHFFFAOYSA-N 467.338 4.782 0 50 JJAA COc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(Cl)c1O 2977731 CNHWYEACSVRIHH-INIZCTEOSA-N 481.759 4.894 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1)c1ccc(N2CCCC2)cc1 11786995 KCBPSRDCHGEXRP-HHHXNRCGSA-N 461.650 4.663 0 50 JJAA CCCN(C[C@H]1CCCO1)C(=O)c1cc(NC(C)=O)cc2nc(-c3cccc(OC)c3)n(CC)c12 11964374 PHFXAKLOQLTWGX-JOCHJYFZSA-N 478.593 4.721 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)/C=C/c2ccccn2)O3)c1 12080093 PEKPXUVGGNGFLW-ZGBFETHSSA-N 450.922 4.552 0 50 JJAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 14536452 INHUGYBGLOSRRO-VQTJNVASSA-N 476.539 4.987 0 50 JJAA Cc1c(C(=O)N(C)Cc2csc(-c3cccs3)n2)sc2ncnc(N[C@H]3CCOC3)c12 14994556 HHXXWTODBNHVLX-ZDUSSCGKSA-N 471.633 4.658 0 50 JJAA CN(C(=O)[C@@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc(F)cc1 216292862 UDWWQWGTNMMHCW-PVFTVIPPSA-N 495.976 4.951 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccc(F)cc1 226832034 HRROAIDPKJDDAX-PCCBWWKXSA-N 472.394 4.775 0 50 JJAA C[C@@H]1COC[C@@H](C)N1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3[C@H](C)COC[C@H]3C)cc2)cc1 254839116 AUJCRXRWNRSLNF-XRXFAXGQSA-N 480.609 4.560 0 50 JJAA O=C(Cn1cc(COc2ccc(Cl)cc2)nn1)N[C@@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F 1875330093 OLICXWYWZJYSIF-SFHVURJKSA-N 492.807 4.949 0 50 JJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)cc1 678047 FCAPSXYUIXENKQ-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 857861 RDWDZSQSTYIWRE-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA COc1ccc(C)cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 881193 LHTONBDSPIWCKF-UHFFFAOYSA-N 452.576 4.839 0 50 JJAA COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3sc4c(c13)CC[C@H](C)C4)CC2 937498 NNVKITVYNZDQGL-AWEZNQCLSA-N 469.632 4.510 0 50 JJAA CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1110712 LKEGVLFCTCASEL-UHFFFAOYSA-N 488.993 4.754 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccccc1C(F)(F)F 1121438 PWJFAVNTIWXVOI-UHFFFAOYSA-N 498.910 4.855 0 50 JJAA COc1cc2c(cc1OC)[C@@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccco1)CC2 2722686 QGIHJHHGWXNXQZ-OAQYLSRUSA-N 475.497 4.530 0 50 JJAA Cc1nn(Cn2nc(C)c(NC(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)c2C)c(C)c1Br 2731029 YXVKCORSFBHFAF-MSOLQXFVSA-N 476.806 4.977 0 50 JJAA Cc1cccc(NC(=S)Nc2cnn(Cn3cc(NC(=S)Nc4cccc(C)c4)cn3)c2)c1 2800700 RFIWPEWNKGVEFO-UHFFFAOYSA-N 476.635 4.820 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)Cc2ccccc2)cc1Cl 2879345 QYTCSBFIRSEQCW-UHFFFAOYSA-N 491.034 4.900 0 50 JJAA Cc1nc2nc(SCC(=O)NCCc3ccccc3)nn2c(C)c1Cc1c(F)cccc1Cl 3638287 CDCLDLYRQZIFQY-UHFFFAOYSA-N 484.000 4.575 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1ccc(F)c(F)c1)CC3 14883539 BMMGLYYNHOFRPC-SFHVURJKSA-N 463.553 4.723 0 50 JJAA CCOc1cc(CN2CCC([C@@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)ccc1O 14998515 PTUZSRCXIOJMIU-HHHXNRCGSA-N 494.655 4.927 0 50 JJAA Cc1c(C(=O)N[C@@H](C)Cc2ccsc2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 15005632 IQYRRRXRCUZIAI-ZDUSSCGKSA-N 466.588 4.763 0 50 JJAA Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NC[C@H]2CCCO2)cc1 19912767 FHGJMZQLVIDNRA-RMMRYSJTSA-N 456.542 4.853 0 50 JJAA Cc1sc2nc(SCc3c(F)cccc3Cl)n(CCCN3CCOCC3)c(=O)c2c1C 20343356 LCMKONJGMJDKMD-UHFFFAOYSA-N 482.046 4.882 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239212556 SXZZYMJQKIWREB-HWSANJIQSA-N 481.379 4.596 0 50 JJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 239433406 XQDKSIJKSOWUJI-MVUJHJQESA-N 471.597 4.883 0 50 JJAA biogenic O=C(NC[C@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)N1CC[C@H](c2nc[nH]n2)C1 1875324995 FSIYCNNIRPYWQQ-KBXCAEBGSA-N 469.376 4.924 0 50 JJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2N=CNC2=N3)cc1OC 633414 ZLOXZSPWOHHTGU-CLJLJLNGSA-N 452.514 4.816 0 50 JJAA COC(=O)c1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 717075 SHGIXTZUTBSIGZ-UHFFFAOYSA-N 479.583 4.581 0 50 JJAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1202952 YQTHQWJLAHHBGG-UHFFFAOYSA-N 458.967 4.568 0 50 JJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccccc2Br)NC(=S)N1 1218763 PXCFHJNGBZXJNN-KRWDZBQOSA-N 450.789 4.842 0 50 JJAA NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 1781943 ONZCJRORMZYFJH-UHFFFAOYSA-N 486.578 4.591 0 50 JJAA CC[C@H](Sc1nnc(NC(=O)CCc2ccccc2)s1)C(=O)Nc1ccc(C(C)=O)cc1 2177773 FJKCVFLZSJBAGG-IBGZPJMESA-N 468.604 4.821 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2680792 PSDVHANRIHCUOB-DLBLZJNESA-N 492.666 4.644 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 2848141 GNVONYMIXUHQSG-UHFFFAOYSA-N 456.608 4.777 0 50 JJAA CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2CC)cc1 2867012 GKUNVBFFUPKGBF-UHFFFAOYSA-N 488.013 4.571 0 50 JJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 3105138 JUQZSYHJCJTJGN-HXUWFJFHSA-N 452.576 4.676 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)NCCc3ccccc3Cl)CCC(=O)N2)c2ccccc12 11787690 UMVWBCLXNKJJIE-MHZLTWQESA-N 464.993 4.832 0 50 JJAA CCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(OC)cc2nc1N1CCC[C@@H](CO)C1 11998223 UPKRTNXILAXTHZ-OAQYLSRUSA-N 479.596 4.573 0 50 JJAA CC1(C)C[C@](CCNC(=O)CC[C@]2(Cc3cccs3)CCC(=O)N2)(c2ccccc2)CCO1 12203052 XZGNPAATMFHAQL-KAYWLYCHSA-N 468.663 4.753 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccccc3OC)CC2)c1 12454152 OVLFPKAPDPIXGA-XMMPIXPASA-N 494.661 4.935 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cccc(C)n3)cnc2n1CC(C)C 14540883 FVMZESILMUPHQG-UHFFFAOYSA-N 485.588 4.976 0 50 JJAA O=C(Nc1cccc(N2CCC(N3CCOc4ccc(Cl)cc4C3)CC2)c1)c1ccncc1 14887540 CYBZDXBRSKKSNO-UHFFFAOYSA-N 462.981 4.851 0 50 JJAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N[C@H](C)Cc3ccsc3)CC2)cc1 14985178 ZZZVLFQEJYHFJA-JOCHJYFZSA-N 491.701 4.848 0 50 JJAA O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3c[nH]c4ccccc34)CC2)C(=O)N1C1CCCC1 14988639 PIDMGFKVKQHMEX-LJAQVGFWSA-N 488.607 4.995 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 20905886 ULTVPXSIKFKILV-MUUNZHRXSA-N 497.643 4.979 0 50 JJAA Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 39959687 YZUPZAJQAHAPDO-GOSISDBHSA-N 461.703 4.801 0 50 JJAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 239403350 RVKKCZANZIKXDL-NEKDWFFYSA-N 471.557 4.563 0 50 JJAA O=C1CCc2cc(OCC(=O)Nc3nc4ccc(Cl)cc4n3Cc3ccccc3)ccc2N1 1776004169 OFDVRZJEBWVGIO-UHFFFAOYSA-N 460.921 4.640 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)sc2c1CC[C@@H](C)C2 951873 QNEHESUMILNBIF-UONOGXRCSA-N 499.658 4.585 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(C)=O)ccc3OC)C(=O)[C@@H]12 1161245 RQGKGXMSHSDFNT-PAHSPFOQSA-N 451.522 4.859 0 50 JJAA CCOc1ccc(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1430056 MTJXMUVEEGTYCE-UHFFFAOYSA-N 456.486 4.603 0 50 JJAA CCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1761557 KCKWFCCKGZLJPF-QGZVFWFLSA-N 470.620 4.703 0 50 JJAA O=C(NC[C@H]1Cc2cc(-c3cnccn3)cc(Cl)c2O1)c1csc(-c2cccs2)n1 11977508 WLNONUQCBXNTQU-CQSZACIVSA-N 454.964 4.716 0 50 JJAA COc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2cccs2)ccc1O[C@@H]1CCOC1 12150422 CQXCYLDDYMUHCX-WFNSPDMASA-N 450.560 4.562 0 50 JJAA O=C(c1ccc(N2CCC(NCC3(c4ccccc4)CCCC3)CC2)cc1)N1CCC[C@@H](CO)C1 12150722 LACKEPSGQJTDMB-XMMPIXPASA-N 475.677 4.602 0 50 JJAA c1ccc(COC2CCN(Cc3ccc4c(c3)CN(Cc3ccc5c(c3)OCO5)CCO4)CC2)cc1 14986112 DZQLDNBDPCDKBE-UHFFFAOYSA-N 486.612 4.991 0 50 JJAA COc1ccc([C@H]2CC(c3ccccc3OC(C)=O)=NN2C(=O)c2ccc(C)cc2)cc1OC 16361167 DEMWINBGWBOFTO-HSZRJFAPSA-N 458.514 4.929 0 50 JJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)Nc1ccccc1C(F)(F)F 19800652 DZOJAJPJYXBICP-UHFFFAOYSA-N 470.403 4.937 0 50 JJAA COCCN1CC[C@H](CN(C)C2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)C1 20109483 PSGOBEGPUBIASJ-AREMUKBSSA-N 492.708 4.517 0 50 JJAA Cc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(C[C@H]3CCCO3)C(=O)c3ccccc3F)cc2c1 20601629 KKWANXSRCBJTQC-HSZRJFAPSA-N 487.579 4.863 0 50 JJAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101074172 AEBCCGBKOBQETB-SLUIBLPYSA-N 487.781 4.691 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239212557 SXZZYMJQKIWREB-QGYALNPHSA-N 481.379 4.596 0 50 JJAA O=C(CN[C@@H](CO)c1cc(Cl)cc(Br)c1)Nc1ccc(SC(F)F)cc1 2325823151 HDBKHLPFMJVZJQ-HNNXBMFYSA-N 465.747 4.679 0 50 JJAA COc1cc(NC(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccccc1 790045 ZTWSTIIDCNTCQU-UHFFFAOYSA-N 455.308 4.971 0 50 JJAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)c(OC)c1 956254 KSUIHBUMAMXFLY-XMMPIXPASA-N 467.529 4.890 0 50 JJAA CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1nn(C)cc1Br 2743427 DZOLEBPTZFPPGW-LBPRGKRZSA-N 462.369 4.825 0 50 JJAA CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nc5c6cnn(C)c6ncn5n4)cc3N2)cc1 2802526 VPIXGGXZBKSGKH-FUHWJXTLSA-N 481.486 4.658 0 50 JJAA O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cccc(Br)c1 2979079 REEDMMAVZZIWIB-UHFFFAOYSA-N 460.378 4.890 0 50 JJAA CCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 3613223 PPLBKWXCLZXCAU-UHFFFAOYSA-N 465.575 4.578 0 50 JJAA Cc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1 8767725 BEMDHQPIWSHLHS-XQNSMLJCSA-N 461.550 4.527 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(C[C@H]4CC=CCC4)CC3)ccc2o1 11812975 OXCOUKOXHFLGMW-FQEVSTJZSA-N 488.584 4.731 0 50 JJAA COc1cc(OC)c(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)c(OC)c1 12333312 SJKVLUFKWPLWDA-UHFFFAOYSA-N 480.546 4.671 0 50 JJAA O=C(Nc1cccc(N2CCC(N3CCC([C@@H](O)c4cccs4)CC3)CC2)c1)c1cccnc1 14880802 BXHQWVFVNALXPX-AREMUKBSSA-N 476.646 4.810 0 50 JJAA O=c1c2c3c(sc2ncn1CCc1cccc(Cl)c1)C[C@H](NCc1cc(C2CC2)[nH]n1)CC3 20212024 PSWBOAPZGWCXLN-GOSISDBHSA-N 480.037 4.602 0 50 JJAA O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)c1cc2ccccc2c(=O)[nH]1 195724138 KOHCETHNOIZDSD-UHFFFAOYSA-N 457.917 4.913 0 50 JJAA Cc1ccc(C2=NN(C(=O)C(C)C)[C@@H](c3ccccc3NS(=O)(=O)c3ccccc3)C2)o1 242001149 VDHJNKWARIBIQY-JOCHJYFZSA-N 451.548 4.723 0 50 JJAA CCn1nc(C)c(CNC(=O)c2cc(NC(C)=O)c3c(c2)nc(-c2ccccc2F)n3CC)c1C 299783287 YCDCLCUSIWPJPD-UHFFFAOYSA-N 476.556 4.584 0 50 JJAA O=C(O)c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1C1c2ccc(O)cc2Oc2cc(O)ccc21 409420678 ZXFHYFDUCHMPAH-UHFFFAOYSA-N 497.294 5.317 0 50 JJAA O=C1C[C@@H](c2cccc(F)c2)NC(=O)N1Cc1ccccc1-c1ccc(Cn2ccnc2)cc1 1875289953 ADOYVOYQSJFXJG-VWLOTQADSA-N 454.505 4.921 0 50 JJAA O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1cnn(-c2ccccc2)c1C(F)(F)F 1875315877 LDAHBDUQBKAZBV-UHFFFAOYSA-N 461.831 4.567 0 50 JJAA O=C(NCC[C@H]1CCCN(C(=O)c2cccn3nccc23)CC1)c1c(Cl)cccc1Cl 1875327215 PFNNLCFNHGUNJX-MRXNPFEDSA-N 459.377 4.704 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C)cc2)cc1 660591 BXKMNUGJIZMARZ-UHFFFAOYSA-N 460.555 4.991 0 50 JJAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccccc1F 716526 NNBOPIHTBWXREY-UHFFFAOYSA-N 463.515 4.967 0 50 JJAA CCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1 957781 MKITVLUGMHHKSF-UHFFFAOYSA-N 461.543 4.557 0 50 JJAA COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 1079656 ZPTYOUIDOPOONW-RUZDIDTESA-N 486.503 4.604 0 50 JJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc(N3CCOCC3)cc2s1 1116065 NVQAZABMUYHVTA-GFCCVEGCSA-N 452.363 4.846 0 50 JJAA COC(=O)c1c(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2688308 GLVHNXZFTRSSRD-GOSISDBHSA-N 461.798 4.952 0 50 JJAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1OCC(=O)NC1CCCCC1 2850424 ULLNJKBCZMRZBS-UHFFFAOYSA-N 477.026 4.766 0 50 JJAA Cc1ccccc1N1CCN(C(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)CC1 12056981 MWTCTYITSQLIHS-WJOKGBTCSA-N 481.640 4.982 0 50 JJAA Cc1ccc(C)c(N2CCN(C(=O)c3c(C4CC4)n(Cc4cccs4)c(C)cc3=O)CC2)c1 12247063 YOQXHTIFVXGVJE-UHFFFAOYSA-N 461.631 4.723 0 50 JJAA O=C1CC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCN1Cc1ccc(F)cc1F 12470524 AHUYGPUYCCQASS-FQEVSTJZSA-N 467.482 4.687 0 50 JJAA CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NC1CCCCC1 12558562 MHQPJUOYKDQVGI-KOSHJBKYSA-N 465.594 4.541 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC(C)(C)C)cnc2n1C[C@@H]1CCCO1 14741921 UGWIIPBAJMVAML-IBGZPJMESA-N 464.566 4.712 0 50 JJAA CSc1ccccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCc1cccc(C(F)(F)F)c1 14882321 XNCLXBHKJDEXBQ-IBGZPJMESA-N 462.537 4.986 0 50 JJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2 14887174 KLYGXIUTXPJOKM-QHCPKHFHSA-N 474.582 4.680 0 50 JJAA CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4)nc3N3CCCC3)CC2)cc1 15003633 DIOVEDHBTWVQOZ-UHFFFAOYSA-N 454.574 4.514 0 50 JJAA COc1ccc(OC)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 16362137 AMZOKWFVFKDADU-UHFFFAOYSA-N 454.548 4.682 0 50 JJAA CC(C)(C)OC(=O)N1CCC(N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1 25763273 VDSAYWOINWZBBH-UHFFFAOYSA-N 480.561 4.722 0 50 JJAA in-vitro CC(C)[C@]12CC[C@@](C)(O1)[C@@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccccc1)C2 221672004 YUMSGOVMFOQRKI-YTFSRNRJSA-N 450.000 4.934 0 50 JJAA O=C(NCc1ccc(-n2cnc3ccccc32)nc1)NCc1cccc(NC(=O)C2CCCC2)c1 1320810085 UWVXFQFBKRISTF-UHFFFAOYSA-N 468.561 4.549 0 50 JJAA CCc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 634367 CTFVCCSMWTUCGF-UHFFFAOYSA-N 458.967 4.745 0 50 JJAA Cc1ccccc1CN(c1ccc(C(=O)NCCSC2CCCCC2)cc1)S(C)(=O)=O 2842311 TUAFZHXRBMZVRV-UHFFFAOYSA-N 460.665 4.757 0 50 JJAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)c2cccc(Br)c2)cc1 2867442 MFOXRCWBWSEEDP-UHFFFAOYSA-N 453.292 4.725 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3N2)cc1OC 2883143 WUVWDMCGCDEYFM-AVRDEDQJSA-N 486.494 4.759 0 50 JJAA COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S@@]3=O)cc1 8597191 QZVYQEKZNAYMRK-PSXMRANNSA-N 496.588 4.952 0 50 JJAA COc1cc(CN2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)cc(OC)c1OC 11872197 KTWDNTSZCAWZGP-UHFFFAOYSA-N 474.601 4.665 0 50 JJAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2cccc(Oc4ccccc4)c2)CC3)CC1 11880960 YGDRBGALDXCFKB-SANMLTNESA-N 491.632 4.818 0 50 JJAA COC(=O)c1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc1 12097570 NMYPJEAGZYOECS-NDEPHWFRSA-N 457.618 4.824 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 12165823 FRJCBGVHGIOZKI-XMMPIXPASA-N 490.625 4.755 0 50 JJAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(C)s3)CC2)[C@H]1OCc1cccnc1 12191140 QQQICMAOEICXDY-FTJBHMTQSA-N 489.641 4.792 0 50 JJAA COc1cccc(C[C@H](C2CCN(C3Cc4ccccc4C3)CC2)N(C)C(=O)c2ccco2)c1 12207373 BMQSETLTWXVBTI-HHHXNRCGSA-N 458.602 4.851 0 50 JJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCCc1ccccc1F 12212694 DQCLTVVRKKGRSG-UHFFFAOYSA-N 463.578 4.902 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCC=C(C)C)cnc2n1CCc1ccccc1 14750569 SDLPCAURESEHFS-JOCHJYFZSA-N 476.577 4.561 0 50 JJAA Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1Cl 19831003 OPBJBEMLGNCPSE-RUZDIDTESA-N 474.004 4.688 0 50 JJAA Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4ccn(Cc5ccccc5Cl)n4)C(=S)N32)cc1 20606391 JZSREBVHQXHNPU-NQIIRXRSSA-N 455.008 4.641 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 137973405 TUYYPGHVGKIJBK-ZUVQJFRASA-N 495.362 4.512 0 50 JJAA Brc1cc(Br)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1 202090619 UYGFDYMFXPXXLL-UHFFFAOYSA-N 494.302 4.589 0 50 JJAA O=C(OCC(=O)c1cccs1)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1 239159578 MJOWBVKOBKJGCX-KRTCKXGQSA-N 485.561 4.717 0 50 JJAA O=C(Nc1ccc2nc(O)[nH]c2c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 726157131 PUGMQHOKAJXIOL-NWVWQQAFSA-N 454.530 4.834 0 50 JJAA O=C(c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)N1Cc2cccnc2N2C[C@H](O)C[C@H]2C1 856605472 MQSDGLBZWFGWLK-MFMLGWBHSA-N 492.579 4.695 0 50 JJAA COc1ccc(-c2n[nH]cc2-c2nc(-c3cccc(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)cc1 1857526773 XNJYQIUGIMYJMY-UHFFFAOYSA-N 470.485 4.785 0 50 JJAA CN(C)Cc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1 1875306941 QKZYTHZQEOCRBI-HSZRJFAPSA-N 473.436 4.921 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@H]3C[C@@]3(C)c3ccc(F)c(F)c3)cc2C1 1875327168 SPEGYNBSYFSREZ-RQYMNKHTSA-N 472.536 4.594 0 50 JJAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1 711177 KVFGBPVVGLCGNO-UHFFFAOYSA-N 462.506 4.591 0 50 JJAA COc1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)oc1ccccc12 1124920 LOGRXKLXOWHUNY-UHFFFAOYSA-N 458.923 4.507 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(Br)cc2)cc1 1127811 YKBPLSMQWYMJFJ-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(Br)c1 9273049 ORHQGXUQOGRXQP-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA CC[C@]1(C2CCN(Cc3ccc(SC)cc3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12159545 MVZSIZHRSIPHBP-HHHXNRCGSA-N 481.662 4.572 0 50 JJAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)c1 12283649 RJSZPUDHKYYDHV-MHZLTWQESA-N 492.579 4.924 0 50 JJAA Cn1ncc(Cl)c1C(=O)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccccc1 20427458 OAZOIABWVCSCPJ-UHFFFAOYSA-N 450.951 4.984 0 50 JJAA C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 52509385 ITTRLTNMFYIYPA-UHFFFAOYSA-N 494.983 4.551 0 50 JJAA in-vivo COc1ccc(NC(=O)CC[C@@H]2CN(Cc3cccc4ccccc34)CC[C@@H]2N2CCOCC2)cc1 208790467 VOJTVZTYISGSCR-IRPSRAIASA-N 487.644 4.790 0 50 JJAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1cc(=O)oc3c(C)c(C)ccc13)=C2 824528261 RCZXWNNUYMJETG-UHFFFAOYSA-N 484.346 4.896 0 50 JJAA biogenic CCNC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(OC)cc3)c2N)sc2c1CCCC2 1775977288 SPIRXYGTFDPDBX-UHFFFAOYSA-N 488.660 4.801 0 50 JJAA O=C(N[C@H]1CC[C@H](Oc2cnccn2)CC1)c1cccnc1Oc1cccc(Br)c1 1875333662 GOJWGNVHVAHWLP-QAQDUYKDSA-N 469.339 4.546 0 50 JJAA CC[C@H](C)Cc1nc(CCN2CCCCC2=O)n(-c2ccc(Br)c(Cl)c2)n1 1875348848 DTVNBNLZPWEYKC-AWEZNQCLSA-N 453.812 4.827 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OCC)c2ccc(C)cc2)cc1 727656 RFDDTKIMDVDLDD-UHFFFAOYSA-N 468.575 4.626 0 50 JJAA O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 804818 KRUQWYDKZIPVBX-UHFFFAOYSA-N 457.507 4.942 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cn4)c3N2)cc1OC 1068552 KRYAIWJUFRCVLO-YOEHRIQHSA-N 481.862 4.861 0 50 JJAA O=C(Nc1cc(C(=O)Nc2ccccc2O)cc(C(=O)Nc2ccccc2O)c1)c1ccccc1 1085667 DMSPKRGZUJVHRT-UHFFFAOYSA-N 467.481 4.855 0 50 JJAA CC(=O)N1CCc2nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c3c(C(F)(F)F)c2C1 1431300 DKAQUDPQFNZZGM-UHFFFAOYSA-N 453.873 4.686 0 50 JJAA CCn1cc(Br)c(-c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 2731214 UTPUESXLFCNMGJ-UHFFFAOYSA-N 464.780 4.826 0 50 JJAA COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(F)c(Cl)c3)c(=O)n1Cc1cccc(C)c1)n2C 8591978 IVBZJEUASMZKTH-UHFFFAOYSA-N 477.923 4.802 0 50 JJAA COc1cc(C(=O)n2nc(-c3ccc(C)cc3)nc2NCc2ccc(F)cc2)cc(OC)c1OC 9973484 GEKLSXDLTAWUMW-UHFFFAOYSA-N 476.508 4.719 0 50 JJAA O=C(c1cnn2cccnc12)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12049187 VEBMXPMQXAIGRB-MUUNZHRXSA-N 490.563 4.630 0 50 JJAA O=S(=O)(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccc(F)c(F)c1 12152662 PMOJPLJGYPYONN-UHFFFAOYSA-N 496.580 4.836 0 50 JJAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc(F)cc1Cl)CC2 12245340 LIBQOLBBUNAXBT-PKTZIBPZSA-N 463.018 4.562 0 50 JJAA Cc1c(C(c2cccc(F)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 13764418 WSXLZMJGDCCABH-UHFFFAOYSA-N 482.559 4.602 0 50 JJAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(C/C=C/c1ccccc1)CC2 14743441 XGLDCMBKFIAXAB-DHZHZOJOSA-N 483.612 4.798 0 50 JJAA COc1cc2cc(CN(C)Cc3csc(C)n3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 14986138 RGZDCGZBDVKWQM-UHFFFAOYSA-N 463.603 4.772 0 50 JJAA CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)n1 17160273 ZPMOVQRTYHVIPB-UHFFFAOYSA-N 495.007 4.898 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 22171272 RPERJXZRMOLZIN-INIZCTEOSA-N 492.812 4.613 0 50 JJAA Ic1ccc(OCCCOc2ccc(I)cc2)cc1 23115446 JIJSUFFHDYXBFC-UHFFFAOYSA-N 480.083 4.744 0 50 JJAA CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 231429970 BWDKQXWSXNYGKP-UHFFFAOYSA-N 471.022 4.835 0 50 JJAA Cc1[nH]nc2ncc(C(=O)N3CCO[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)cc12 1467375096 DGQRWSSGWJHSNP-INIZCTEOSA-N 458.362 4.518 0 50 JJAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1 1875252531 VVRTWEGBIIJBTE-UHFFFAOYSA-N 499.571 4.621 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@@H]3C(F)(F)F)c(OC)c1 646982 BLPNWOCPESHUJL-IEBWSBKVSA-N 464.419 4.952 0 50 JJAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OCc3ccccc3)cc2)c(OC)c1 1049521 ZNUXKFGTNRUAKS-VWLOTQADSA-N 489.597 4.714 0 50 JJAA C[C@@H](C(=O)NCc1ccccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1119658 LSJISUOKXZQSTR-KRWDZBQOSA-N 458.967 4.603 0 50 JJAA Cc1ccc(C)c(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3cc(C)ccc3C)cc2)c1 1205003 NZRWNKKMAHPSGE-DNQXCXABSA-N 464.606 4.624 0 50 JJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)cc(OC)c1OC 1420967 BNLVSSXXHYZJNA-KRWDZBQOSA-N 455.551 4.999 0 50 JJAA COc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N3CCN(c4ccccc4OC)CC3)c2c1 1459195 GJKLZQUFKSVFPA-UHFFFAOYSA-N 497.551 4.610 0 50 JJAA CCOC(=O)C1=C(CSc2nccc(-c3ccc(F)cc3)n2)N(CC)C(=O)N[C@H]1c1ccccc1 2732780 HEXUUVJJYWHZRU-QHCPKHFHSA-N 492.576 4.978 0 50 JJAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1C 12055102 XFVAAYGCDPKABI-SANMLTNESA-N 474.649 4.641 0 50 JJAA O=C(Cc1ccc(N2CCC(NCc3scnc3-c3ccccc3)CC2)cc1)NCc1ccccn1 14988227 KMFZNYLXJMVRGD-UHFFFAOYSA-N 497.668 4.823 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@H](N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 18093468 DDACZAYZADPJCI-NDEPHWFRSA-N 498.623 4.755 0 50 JJAA O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c2c(nc3c1CCC3)CCCC2 19731540 HQTLGRRRBKTAGS-UHFFFAOYSA-N 480.656 4.795 0 50 JJAA COc1ccc(-c2oc3ncn(CCCn4ccnc4)c(=N)c3c2-c2ccc(OC)cc2)cc1 100850987 OYCILBWPJJYBGT-UHFFFAOYSA-N 455.518 4.747 0 50 JJAA O=C(Cc1noc(-c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)n1)NC1CCCCC1 904244609 HJBBAEAXHGBSCV-UHFFFAOYSA-N 496.493 4.995 0 50 JJAA O=C(c1cnc2c(cnn2Cc2ccccc2Cl)c1)N1CCC([C@H](O)c2ccc(F)cc2)CC1 1875256708 PRJQJISVRRUIFK-XMMPIXPASA-N 478.955 4.858 0 50 JJAA Cc1ccc2nc(CSCC(=O)NCc3cccc(Cn4cnc5ccccc54)c3)cn2c1 1875279484 NQMWDEBGQFZXCJ-UHFFFAOYSA-N 455.587 4.590 0 50 JJAA CC(F)(F)c1noc(COC(=O)c2sccc2NC(=O)c2ccc(Br)cc2)n1 2325862397 SGWOJBKHVKHJRD-UHFFFAOYSA-N 472.267 4.615 0 50 JJAA CC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccc(Br)cc2)C[C@H]1C(=O)OCc1ccccc1 622155 GCAJRTAQPRGILN-QUCCMNQESA-N 488.378 4.887 0 50 JJAA COc1ccccc1OCC(=O)Nc1cccc2c(NC(=O)COc3ccccc3OC)cccc12 674038 CPEPVPPQWMZAML-UHFFFAOYSA-N 486.524 4.892 0 50 JJAA Cc1ccc(C)c(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3cc(C)ccc3C)cc2)c1 1205006 NZRWNKKMAHPSGE-ZEQRLZLVSA-N 464.606 4.624 0 50 JJAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CC[C@H](C)C3)cc1 5948949 GVDLVURNXPKTCN-KRWDZBQOSA-N 463.603 4.778 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(F)cc1 11582454 HTJTWHGBPTWKES-QHAWAJNXSA-N 456.395 4.896 0 50 JJAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 11870955 HNIMXPIFIBJFDE-QHCPKHFHSA-N 452.624 4.698 0 50 JJAA Cc1nn(C)cc1-n1c(S)nnc1-c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 12372535 XZVZBFHMBIXFJQ-UHFFFAOYSA-N 468.590 4.754 0 50 JJAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 12381893 XEJLEVGPHGKXOM-UHFFFAOYSA-N 457.574 4.823 0 50 JJAA Cc1ccccc1Cn1cnc(NC(=O)c2ccc(COc3ccccc3Br)o2)n1 13959922 VIPUXHXCRXHIAK-UHFFFAOYSA-N 467.323 4.822 0 50 JJAA COc1cc2nc(-c3ccccc3C)c(CN(C(=O)[C@@H]3CCCO3)C3CC3)cc2c(OC)c1OC 14967351 IQXXJUHMVXWGKC-QHCPKHFHSA-N 476.573 4.906 0 50 JJAA COc1ccccc1[C@@H]1CN(CC(=O)N[C@@H](CCn2ccnc2)c2ccccc2)Cc2ccccc2O1 15067331 BXQJVHWWXBQJOX-WNJJXGMVSA-N 496.611 4.775 0 50 JJAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c1 19800297 YUJQNGFYDLCQML-ZDUSSCGKSA-N 485.618 4.763 0 50 JJAA O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1cccc(C(F)(F)F)c1 29327528 DSVAWVBHUBDAPY-AHJNKEMKSA-N 460.533 4.562 0 50 JJAA in-vitro COc1ccc(-c2n[nH]cc2CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)cc1 55183096 KRLZCKIOQFQOII-AREMUKBSSA-N 455.558 4.756 0 50 JJAA COc1ccccc1CN(C)Cc1nnc(SCc2ccccc2C)n1C[C@@H]1CCCO1 55358095 YBLVSRKHSDIQIZ-QFIPXVFZSA-N 452.624 4.698 0 50 JJAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101199132 ORXGQFLYYWQGBQ-RGXZNCPUSA-N 461.517 4.897 0 50 JJAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O 229572269 GHOSFJWXRHLOGU-WNDMEFNWSA-N 482.584 4.530 0 50 JJAA O=C1c2ccccc2C(=O)N1CCSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 334161403 ZFKGRSVFAMYNFT-UHFFFAOYSA-N 479.565 4.611 0 50 JJAA Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@@H]2c2cccs2)cc1 918761995 LSAQFGUWNPQNRT-XUZZJYLKSA-N 462.571 4.596 0 50 JJAA Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)C2)n1 919848165 NONFFJWFPZJPSS-OAQYLSRUSA-N 481.552 4.963 0 50 JJAA O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 1857799323 WJCQGNKXAPIVDD-UHFFFAOYSA-N 466.968 4.572 0 50 JJAA O=C(NCc1cccc(C(=O)N2CCCC2)c1)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 2325711033 CCVUZRAKAAAFAB-UHFFFAOYSA-N 466.541 4.933 0 50 JJAA NC(=O)c1cccc(CN(Cc2ccccc2)C[C@@H](O)Cn2c3ccccc3c3ccccc32)c1 2325861152 HJLMEPSGSQJKJW-RUZDIDTESA-N 463.581 4.957 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1Br 674472 QBQJJLKOBRSNOO-UHFFFAOYSA-N 471.376 4.761 0 50 JJAA CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1CCOC 2837181 CCIBUTWMEPQUBM-UHFFFAOYSA-N 489.439 4.956 0 50 JJAA COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3626668 GJAWJKKRJWQPKC-ITYLOYPMSA-N 453.542 4.615 0 50 JJAA biogenic O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(F)cc1 11784967 KLNDQCVKSBWRER-DHLKQENFSA-N 492.595 4.935 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)n1 11788512 HYZCPTPSOZIRCT-SFHVURJKSA-N 483.540 4.707 0 50 JJAA CCn1cc(CN2CCC([C@@H](Cc3ccccc3)N(CCOC)Cc3cccnc3)CC2)c(C)n1 11980461 GHZKXHNHMCUEJG-GDLZYMKVSA-N 475.681 4.578 0 50 JJAA CC(C)n1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c(=O)c(C(=O)NC(C)(C)C)c1 12034324 FWOIRHCZUHKTTK-UHFFFAOYSA-N 473.617 4.910 0 50 JJAA CC1(C)C[C@](CCNC(=O)CC[C@@]2(Cc3ccc(F)cc3)CCC(=O)N2)(c2ccccc2)CCO1 12099106 FZFYDGBOFHYIEC-WDYNHAJCSA-N 480.624 4.831 0 50 JJAA Cc1cc(CN(C)C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@@H]4CCCO4)n(C)c23)on1 12206272 JZRITRLRNKLKJT-QFIPXVFZSA-N 479.581 4.512 0 50 JJAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14742642 RZAZTFZAWJNCBO-VQTJNVASSA-N 461.528 4.676 0 50 JJAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14749711 RUUOQKALYUWFQH-CTNGQTDRSA-N 492.620 4.889 0 50 JJAA O=C(Nn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O)c1ccc(Br)s1 20530348 NWNIOQOKBRWZNL-UHFFFAOYSA-N 464.391 4.995 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[C@@H](C)C[C@@H]4C)cc3N2)cc1OC 20601936 SOTLXKIZWFXZKE-SUVVTNLASA-N 466.504 4.821 0 50 JJAA O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(I)cc1 22015120 HUKZSDZKUZZBLD-UHFFFAOYSA-N 476.525 4.829 0 50 JJAA N[C@H](CS[C@@H](/C=C/C=C/C=C/C/C=C/CCCCC(F)(F)F)[C@@H](O)CCCC(=O)O)C(=O)O 25725041 KOJLKTXOQDHBBV-CQEFGOGHSA-N 493.588 4.854 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc2c(c1)OCO2 299770059 ZCNVEORGWWGPQH-PKTZIBPZSA-N 494.588 4.615 0 50 JJAA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c(OC)c1OC 409415522 NOUCTGWSOHHBCF-KRWDZBQOSA-N 468.889 4.743 0 50 JJAA biogenic Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(CC(F)(F)F)cs2)cc1 1298567578 XYSDHGCWRZCLMA-UHFFFAOYSA-N 455.483 4.609 0 50 JJAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F 1875288345 XPSNENPOTAPTSO-YPRINZGQSA-N 484.526 4.709 0 50 JJAA COc1ccc(NC(=O)c2cn(-c3nc(C)cc(C)n3)nc2C)cc1OCc1ccc2ccccc2n1 1875387387 FTPJWWIWFKLGCU-UHFFFAOYSA-N 494.555 4.976 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(Cl)cc(Cl)c2)cc1 634373 ARIOITPCNHIUFJ-UHFFFAOYSA-N 493.368 4.865 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1cccs1 1078473 HEDKNHMATPROQX-QFIPXVFZSA-N 456.361 4.561 0 50 JJAA CCN(CC)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)c(C)c1 1083211 ONBIYFJAWFNEHK-VWLOTQADSA-N 465.619 4.786 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2F)sc(C(=O)Nc2ccccc2)c1C 1462029 YUSOKWUMMCVUSW-UHFFFAOYSA-N 456.495 4.642 0 50 JJAA COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2539223 IWZGYHFOLFRYPK-DEOSSOPVSA-N 463.555 4.920 0 50 JJAA Fc1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc1Cl 2798848 ZPBHMHWGMUUIRQ-UHFFFAOYSA-N 461.390 4.983 0 50 JJAA COCCCNC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)sc2c1CCCC2 2831067 CBCVMPCMRJVQKN-OAHLLOKOSA-N 465.015 4.761 0 50 JJAA COc1ccc(C)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 2851397 DMBPQMAKHZSLKQ-IBGZPJMESA-N 452.576 4.614 0 50 JJAA Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c1 2868872 QQZQYPMEJBQCEP-UHFFFAOYSA-N 461.385 4.504 0 50 JJAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 2948179 KGZLKMUGKLJIDQ-HIFRSBDPSA-N 466.261 4.953 0 50 JJAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccccc1F)C2 12245565 BSDAITDZKRZLCZ-HXUWFJFHSA-N 497.588 4.800 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2)cc1 16217293 RACRWBGDXAUQSD-UHFFFAOYSA-N 478.492 4.544 0 50 JJAA COc1cccc(-n2c(/C=C3/C(=O)Nc4ccc(Br)cc43)nc3ccccc3c2=O)c1 32618019 FBFGXYMJOGCUNM-CPNJWEJPSA-N 474.314 4.650 0 50 JJAA Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nn2)nc1 72434109 FWTBQHYQZYCGBD-UHFFFAOYSA-N 450.546 4.553 0 50 JJAA COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Br)cc3)C2=O)cc1 138961462 KVVBYYXTADNERO-FDFHNCONSA-N 479.330 4.509 0 50 JJAA C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2)c1ccccc1 226465155 URIREQCRRJQPOT-ZSOFBXJNSA-N 458.440 4.763 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239306052 GJHDEJGKWLBNDO-UXSPOZFSSA-N 492.925 4.909 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@@H]12 245237279 YROXJZNASOVXND-PDKYLHCFSA-N 495.025 4.768 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4C)c4sc(=O)[nH]c4S[C@H]23)cc1 245380927 VCYGCBBCDCTNDH-RAKJYYOCSA-N 488.634 4.731 0 50 JJAA CC1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@H](C)c3cccs3)C4=O)C2)CC1 299799577 STWRPGRONSVMKD-RTBURBONSA-N 465.619 4.580 0 50 JJAA COc1ccc([C@@H](CC(=O)Nc2ccc(C(C)C)cc2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888090206 IZJCJYOGQVVZGO-HXUWFJFHSA-N 481.545 4.964 0 50 JJAA C[C@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)N1c2ccccc2C[C@@H]1C 917283603 BSWAAZIDLGCKMO-DPOKWSEZSA-N 455.510 4.664 0 50 JJAA Cc1nc(-c2ccc(NC(=O)c3cnn(-c4ncccc4Cl)c3C(F)(F)F)cc2Cl)n[nH]1 1875308097 YMULTXMRMZUXKA-UHFFFAOYSA-N 482.253 4.939 0 50 JJAA Cc1c(C(=O)N2CCC3(CC2)CC(NC(=O)c2ccc(F)c(F)c2)C3)oc2ccc(F)cc12 1875326193 KZJRVLZUQVKAKD-UHFFFAOYSA-N 456.464 4.973 0 50 JJAA C[C@@H]1COc2ccccc2CN1C(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2 1875342943 ANPLIYZCIGCHRQ-MRXNPFEDSA-N 466.379 4.937 0 50 JJAA COc1cccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 683412 SCZSZYYXHSGXHG-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1I 724598 UBFSDYAGOJRIRT-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1 1061455 CEEHCFOSAYCPMA-CYBMUJFWSA-N 465.406 4.843 0 50 JJAA Cc1ccc(-n2c3c(cc(C(=O)NCCc4c[nH]c5ccccc45)c2=O)C(=O)CC(C)(C)C3)cc1 1114490 OHNBYPIRXZOYCJ-UHFFFAOYSA-N 467.569 4.755 0 50 JJAA biogenic CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Cl 1136835 FNJRNHPRACHFSC-UHFFFAOYSA-N 487.931 4.721 0 50 JJAA CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)ccc1OC 1159570 XLNMSJAEGMZFQI-SFHVURJKSA-N 475.368 4.933 0 50 JJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 1172667 ZAUUNKPTVWYUSJ-FARCUNLSSA-N 451.748 4.600 0 50 JJAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 1218782 QCQWBUXUOOJRCB-HNNXBMFYSA-N 495.657 4.791 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 2982185 WMEZATSLLDCOIU-PXLXIMEGSA-N 473.481 4.666 0 50 JJAA Cc1ccc(C)c(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)c1 2991264 ALOHGOQGIKRSHA-UHFFFAOYSA-N 468.644 4.548 0 50 JJAA COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1OC 5225136 YHDCFNNSXDDVFN-UHFFFAOYSA-N 472.449 4.508 0 50 JJAA O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455384 FIYJHFGCEMKQCY-NRFANRHFSA-N 451.807 4.976 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2F)cc1 8666885 HDZGBYKBASMJIO-UHFFFAOYSA-N 464.628 4.512 0 50 JJAA CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c(OC)c1)N(c1ccc(C(=O)O)cc1)C(=O)C2 9849442 NMSWRVWDNXRBCV-MHZLTWQESA-N 491.540 4.878 0 50 JJAA biogenic CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 11679768 AUVVAXYIELKVAI-LGHCQICFSA-N 480.649 4.943 0 50 JJAA biogenic,in-vitro CN(CCc1nc2cc(F)ccc2[nH]1)C(=O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1 11789449 GGHGVGFANZSLES-NDEPHWFRSA-N 472.564 4.528 0 50 JJAA O=S(=O)(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1F 11791429 JZMSZEUMUBOUTI-UHFFFAOYSA-N 478.590 4.696 0 50 JJAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@@H]3CCO[C@H](C(C)C)C3)c(C)o2)c1 12098527 IIBKFPFVCXOCAA-JPYJTQIMSA-N 465.550 4.871 0 50 JJAA COCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCc2ccccn2)C1 12155059 LFRHQGQNVCJICS-UHFFFAOYSA-N 460.555 4.910 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](C)n2nc(C)cc2C)O3)c1 12453970 ZHNXPURKNAFATD-JXFKEZNVSA-N 469.969 4.518 0 50 JJAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 12456453 RAMNHKXSORIYFK-QSRYBZNWSA-N 494.607 4.827 0 50 JJAA CCn1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c2ccccc21 14136667 YNDOXRWNEKDJHJ-UHFFFAOYSA-N 470.396 4.950 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(F)cc2)cc1 16448590 IXMNBENKJLJHSM-UHFFFAOYSA-N 470.566 4.984 0 50 JJAA CCOc1cc(C(=O)O)cc(I)c1OCc1c(F)cccc1Cl 220972622 JOUIDCLTAWTGMI-UHFFFAOYSA-N 450.631 4.760 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 239412540 SUYDPGPAZLKNHF-WOYDTJKISA-N 459.373 4.544 0 50 JJAA COc1ccccc1N1CCN(c2nc(CNC(=O)[C@H]3CC34CCCCC4)nc3ccccc23)CC1 299755310 GUHTZDOSDSENEJ-JOCHJYFZSA-N 485.632 4.552 0 50 JJAA Cc1ccc([C@@H](OC[C@H](O)Cn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2)cc1 684780883 BWTJNCAOMLDUJF-BWKNWUBXSA-N 460.599 4.812 0 50 JJAA O=C(OCc1nc2ccccc2n1C12CC3CC(CC(C3)C1)C2)c1nnc(O)c2ccccc12 1875254948 XYIZETNJVGSBSX-UHFFFAOYSA-N 454.530 4.967 0 50 JJAA O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)C(=O)Nc1cccc(CN2CCCC2)c1 1875257034 GJENUWXWKSZFML-KXJCJMOQSA-N 465.597 4.634 0 50 JJAA CC(=O)OCc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1 1875306757 OLHLQDBUXIIJDQ-HSZRJFAPSA-N 488.403 4.922 0 50 JJAA Cc1cccc([C@H](CN(C)C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)c1 2325861999 FTKKPNUFHLOEPY-NDEPHWFRSA-N 490.611 4.883 0 50 JJAA O=C(c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1)N1CCCCC1 990902 WKCBYPDRYRXMRL-NBAFEDJBSA-N 462.549 4.709 0 50 JJAA Cc1ccc(CN(c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)S(C)(=O)=O)cc1 1148047 NVLGUPJNFNUDCH-UHFFFAOYSA-N 498.048 4.577 0 50 JJAA COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 2332947 ZJARKCJKNFPEGN-OAQYLSRUSA-N 451.862 4.802 0 50 JJAA Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)c(Cl)c1C 2733899 HUBRRCPMOXGQDL-UHFFFAOYSA-N 496.036 4.993 0 50 JJAA CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2CC)cc1 2867027 IWYWEJKWHAJSDO-UHFFFAOYSA-N 489.601 4.762 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C)cc2)cc1 9583364 XCNPMGVESOMEIJ-UHFFFAOYSA-N 457.555 4.687 0 50 JJAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3ccc(CN4CCCCC4)s3)CC2)N1 11882317 NOYDDNFOEXVFMN-NDEPHWFRSA-N 494.705 4.547 0 50 JJAA COC(=O)c1cc(CNC(=O)Cc2ccc(F)cc2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12098904 PCZRKLKITXSVFR-UHFFFAOYSA-N 494.950 4.795 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(C1Cc3ccccc3C1)CC2 14742817 ZKMSCYQOGTVZHL-UHFFFAOYSA-N 497.639 4.643 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 14744449 SJUVEKIHNGMPRK-OAQYLSRUSA-N 464.566 4.589 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)CCCc3cccs3)CC2)n(C)n1 14961056 FZKIIWVFLYNQBQ-RUZDIDTESA-N 492.689 4.735 0 50 JJAA Cc1noc(C)c1CC(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14997174 MORHYOVNVYXVPU-QFIPXVFZSA-N 453.546 4.759 0 50 JJAA Clc1cc2c(cc1COc1nc3cc4c(cc3cc1CN[C@H]1CCOC1)CCC4)OCO2 15000599 JDKWKNRAKJNLSU-FQEVSTJZSA-N 452.938 4.563 0 50 JJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3n2)s1 20213013 RHHYMTJVNARNOL-UHFFFAOYSA-N 476.528 4.662 0 50 JJAA CCOc1cc(-c2nc([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)no2)cc(OCC)c1OCC 169755205 DTOMUIYGKQRVAE-MRXNPFEDSA-N 455.486 4.592 0 50 JJAA COc1ccc(C(=O)COc2ccc3occ(C(=O)c4cc(OC)c(OC)c(OC)c4)c3c2)cc1 170622161 FCMRLDJVFSNPKH-UHFFFAOYSA-N 476.481 4.960 0 50 JJAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)O3 253403679 HHZQQEXIFGHOHS-QGZVFWFLSA-N 474.340 4.781 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1 674723 ONENJCGJUQLRHI-UHFFFAOYSA-N 497.455 4.929 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1 825899 WBHLXGHICMWROK-AWEZNQCLSA-N 481.630 4.862 0 50 JJAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)Cc3ccccc3)sc2NCc2ccccc2)cc1 2822314 VGRCAMGAKBLTDD-UHFFFAOYSA-N 498.651 4.870 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 2997939 VIOQRYCRNMQJCF-UHFFFAOYSA-N 469.375 4.837 0 50 JJAA COc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1OCc1ccc(Cl)cc1 6287890 YHXHNXXREGRZMK-UHFFFAOYSA-N 465.981 4.932 0 50 JJAA CCOCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=S 9972899 UTUHYFXHOGDAME-IRLDBZIGSA-N 453.995 4.691 0 50 JJAA COc1cc(-c2nc(CN3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)cc2c1OCO2 11819820 KVDCGMXGCZNJFR-LJQANCHMSA-N 450.470 4.740 0 50 JJAA Cn1c(CCNC(=O)[C@@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)nc2ccccc21 12151392 RSULDLIYOOSWTN-QFIPXVFZSA-N 485.657 4.658 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc(OCCO)c2)CC1 12279833 ICBUBCNMSQKIKB-SANMLTNESA-N 496.648 4.854 0 50 JJAA CCc1cc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)C)cs1 14002290 IUHQQRMRWUULGW-UHFFFAOYSA-N 496.662 4.679 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccccc3Cl)CC2)N1CCc1ccccc1 14537358 AYVVMJWPPJIOQC-UHFFFAOYSA-N 489.019 4.777 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1cc(F)cc(C(F)(F)F)c1)CC3 14993182 QIKROCYDRZSFSI-KRWDZBQOSA-N 488.510 4.706 0 50 JJAA COc1cccc(CN2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)CC2)c1 15989344 COMZSRNPSIJYMA-UHFFFAOYSA-N 452.558 4.572 0 50 JJAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2ccc(Cl)cc2)CC1 20350988 CYPGMCBZECLTLH-UHFFFAOYSA-N 467.013 4.807 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 20905884 ULTVPXSIKFKILV-NDEPHWFRSA-N 497.643 4.979 0 50 JJAA O=C(COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCCC1 225634943 DNADAGRPNKHFLT-RUZDIDTESA-N 453.542 4.679 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239235268 VRDJJLYURLKXMQ-HWSANJIQSA-N 481.379 4.596 0 50 JJAA COC(=O)c1cccc(OCc2noc(-c3cnn(-c4ccccc4C)c3C(F)(F)F)n2)c1 1776003071 UECYEIAVVJVMIB-UHFFFAOYSA-N 458.396 4.615 0 50 JJAA CN(Cc1cccc(NS(=O)(=O)c2ccccc2)c1)Cc1cccc(O)c1Br 1875342591 YZGKZAHUXBQWOZ-UHFFFAOYSA-N 461.381 4.588 0 50 JJAA CC[C@H]1C[C@@H](C)CN1c1nnc(-c2cc(Br)cc3c2CC(=O)N3C)n1Cc1ccccc1 2325812363 XKYYXJRDZKOBCU-APWZRJJASA-N 494.437 4.900 0 50 JJAA O=C(Cc1csc(-c2ccc(Br)s2)n1)N[C@H](CC1CCCCC1)C(=O)O 2325877085 INXFNPUNXIOEEV-CYBMUJFWSA-N 457.415 4.716 0 50 JJAA COc1ccc(/C=C/C(=O)NCc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1 656660 LRWAVORMMHYDFC-WUXMJOGZSA-N 484.394 4.717 0 50 JJAA Cc1cc(Cl)ccc1OCC(=O)NC1CCC(NC(=O)COc2ccc(Cl)cc2C)CC1 656868 JTMLFULJTCWYKW-UHFFFAOYSA-N 479.404 4.612 0 50 JJAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 1122468 WJYBNFMGZLJTHU-UHFFFAOYSA-N 454.777 4.824 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2cccc(Cl)c2)cc1 1143849 ZFPPKKTXMZSZHU-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 2073929 QQLCZIQWSGVXTK-UHFFFAOYSA-N 458.230 4.613 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Br)cc2)cc1 2871736 VYQGCEYXGOLWAI-UHFFFAOYSA-N 475.364 4.576 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 2979047 OOKPQGISQWGEDF-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1 11912573 NPESGWOCKFFQOS-UHFFFAOYSA-N 473.617 4.918 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1)c1ccc(C(F)(F)F)cc1 12053313 WOIRYUPGLJLPNQ-FQEVSTJZSA-N 450.476 4.788 0 50 JJAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1 12151693 YVBCGPRSTSPKBD-OAQYLSRUSA-N 476.621 4.594 0 50 JJAA COc1cc(CN2CCC3(CC[C@H](CNC(=O)C(C)C)O3)CC2)ccc1OCc1ccccc1 12281725 LCZZGBHXVFEHBB-XMMPIXPASA-N 466.622 4.560 0 50 JJAA COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 12417993 XUUKQDFWVXATDC-NVNXTCNLSA-N 455.294 4.816 0 50 JJAA CSCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ccccc2)CC1 12453127 ZNZJDKCDRSXDNU-DEOSSOPVSA-N 488.694 4.979 0 50 JJAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14752768 FRLKHNSJYNXLEQ-AZUAARDMSA-N 478.593 4.641 0 50 JJAA O=C(OCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 16193604 XJNYCBAKYZYWPO-RCCKNPSSSA-N 483.305 4.806 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl 32587227 GVDDCLPJRRVXQB-CTNGQTDRSA-N 453.936 4.616 0 50 JJAA CC(C)(C)C1CCC(CC(=O)N2CCN(C(=O)c3ccco3)CC2)(N2Cc3ccccc3C2=O)CC1 888105564 QYCKDKLQRLKZBD-UHFFFAOYSA-N 491.632 4.585 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)NCC[C@@H](c3ccccc3)c3ccco3)CCSCC2)o1 1776111496 BVCGIQVFNYCSJW-FQEVSTJZSA-N 467.587 4.740 0 50 JJAA O[C@H](CN[C@H](c1ccccc1)c1ccc(Br)cc1)CN1CCc2ccccc2C1 1875345117 SGOFJFGJHYIFIN-JWQCQUIFSA-N 451.408 4.547 0 50 JJAA CC[C@@H](C)c1ccc(-c2csc(NC(=O)C[C@H]3CS(=O)(=O)c4ccccc4O3)n2)cc1 1875354411 GXBXOWBLABKWHW-QAPCUYQASA-N 456.589 4.887 0 50 JJAA COc1ccc(S(=O)(=O)N2CC[C@@H](c3ccccc3F)C2(C)C)c(NC(=O)C(C)(C)C)c1 1875354875 RQUYONMEJSGIMY-SFHVURJKSA-N 462.587 4.776 0 50 JJAA O=C(N[C@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861730 ZAZPUMNUJQVTEJ-AREMUKBSSA-N 483.959 4.658 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1076180 COFSEVPOOJVVOW-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1C 1133499 OQTJLFDYEYPUKY-UHFFFAOYSA-N 478.979 4.940 0 50 JJAA COc1cc(NC(=O)c2ccccc2Br)c(OC)cc1NC(=O)c1ccccc1 1151647 LRCBEDFVADPFAP-UHFFFAOYSA-N 455.308 4.971 0 50 JJAA CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 2850926 WWFZQFKBGATQLC-UHFFFAOYSA-N 458.543 4.842 0 50 JJAA CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCC3)n1 2883799 FXNWDGFBJQIDGW-UHFFFAOYSA-N 473.023 4.627 0 50 JJAA CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)cc1 9933463 RMJWXOJJPWSIQL-UHFFFAOYSA-N 491.657 4.543 0 50 JJAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(Cc1ccccc1Cl)CC2 12099574 LAQKQPILOTZRJO-QHCPKHFHSA-N 453.026 4.807 0 50 JJAA COc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)cc1 12158824 GRDVYRUIAVZEOZ-DEOSSOPVSA-N 487.643 4.748 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N[C@H](C)CCCC(C)(C)O)c2C2CC2)nc1-c1cccs1 12245154 GJTHKAZBINETDF-MRXNPFEDSA-N 453.612 4.636 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)O3)c1 12453964 ZHNXPURKNAFATD-UZLBHIALSA-N 469.969 4.518 0 50 JJAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3ccccc3F)CC2)c1 15006251 JZNIFABMTDXFLU-UHFFFAOYSA-N 495.668 4.983 0 50 JJAA Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 18209920 OMISKLSNHKSEHU-PMACEKPBSA-N 496.493 4.594 0 50 JJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 22258694 VYITULGYHRMMJY-HAVVHWLPSA-N 462.502 4.655 0 50 JJAA CCOc1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)c(OCC)cc1C 231426959 YNCJQFYEGRRZDD-UHFFFAOYSA-N 452.576 4.591 0 50 JJAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@H]12 248003480 GLZLEXLSPBJSHG-XTEPFMGCSA-N 471.004 4.996 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3cc4ccccc4nc3N(C)C)C2=C1O 888088685 LRCMHWOFNTUNHU-QHCPKHFHSA-N 451.530 4.642 0 50 JJAA COCCn1cc(CCC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775972091 VJDBMGJRZQGDPG-SANMLTNESA-N 495.623 4.776 0 50 JJAA CCOc1ccccc1C(=O)N1CCN(C(=O)N[C@H](C)c2ccccc2-c2ccccc2)CC1 1875345757 IFBXCWYFKXPCOA-OAQYLSRUSA-N 457.574 4.981 0 50 JJAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCC[C@@H](c1ccccc1)C(F)(F)F 1875352318 BIHFOLUZDKCWBZ-IBGZPJMESA-N 471.504 4.977 0 50 JJAA CO[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl)c1ccc(Br)s1 2325823714 BKHPUWWUZDCAOJ-RTHLEPHNSA-N 450.713 4.561 0 50 JJAA O=C(C[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=O)N1CCc1cccs1)Nc1ccccc1 1127873 CTWPJMVCWLGYBO-HXUWFJFHSA-N 453.951 4.810 0 50 JJAA Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1175315 NZKXRQGHXATNAN-JOCHJYFZSA-N 496.346 4.935 0 50 JJAA COC(=O)COc1ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C 1184810 KCZZINKLWXKVJY-UHFFFAOYSA-N 474.391 4.650 0 50 JJAA O=c1c(CNCc2ccc3c(c2)OCO3)cc2ccc(F)cc2n1Cc1ccccc1Cl 11784212 FFRAEHNCCZTEQY-UHFFFAOYSA-N 450.897 4.861 0 50 JJAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCCCCC1)NC12CC3CC(CC(C3)C1)C2 12041304 DIZRMTGYJPMHIY-UHFFFAOYSA-N 474.649 4.983 0 50 JJAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)NCC4(N5CCCCC5)CCCC4)c3C3CC3)n2)o1 12245567 ZZQMGWSKDLRDGS-UHFFFAOYSA-N 474.609 4.637 0 50 JJAA Cc1cccc(N2C(=O)C[C@H](N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(Cl)cc3)C2=O)c1 13858341 ZWHZNUCFRSMDQO-QFIPXVFZSA-N 496.036 4.530 0 50 JJAA C[C@@H](CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1)c1ccccc1 14535814 JJZFCFPTAFSZGV-QHCPKHFHSA-N 468.601 4.684 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)CCc4ccccc4)C3)CCC(=O)N2)cc1 14993692 HJVMEIIJRKINAU-FUFSCUOVSA-N 492.685 4.821 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(F)c1 52596112 POIQMOAKOSUSDS-URXFXBBRSA-N 490.604 4.762 0 50 JJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1ccc(Cl)cc1 64074522 MWBYHCOEOILCQH-RPWUZVMVSA-N 466.940 4.692 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccccc1F 137754503 GKUKRAQJHRKUNW-PCCBWWKXSA-N 472.394 4.775 0 50 JJAA CSc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1 169758827 INMAZUCTYZKPFS-HSZRJFAPSA-N 494.592 4.507 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 239274843 ASXVFWBECPQAOH-BDTNDASRSA-N 452.869 4.539 0 50 JJAA CCCCOc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239310490 IMIYESDQVCVMOM-WUYMVFMYSA-N 457.526 4.642 0 50 JJAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)O[C@@H](C)C(=O)Nc3ccc4nc(O)[nH]c4c3)c2c1 729345769 TYNUCDNEVPUFBE-INIZCTEOSA-N 466.497 4.976 0 50 JJAA O=C(CCn1ccc2ccc(F)cc21)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775972275 WCKFWXFKNSTARU-HSZRJFAPSA-N 455.533 4.727 0 50 JJAA C[C@@H](CNC(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2)Oc1ccccc1Cl 1875326383 IOPOXIMSHICDIL-HNNXBMFYSA-N 460.962 4.617 0 50 JJAA CCOc1cnc(-c2nc(-c3cccc(OCc4ccccc4)n3)nn2[C@H](C)c2ccncc2)cn1 1875348766 BZRGVXMUBUJWFA-LJQANCHMSA-N 479.544 4.779 0 50 JJAA COC(=O)C[C@@H](NC(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1)c1ccc2ccccc2c1 2325853637 XGBZTNCCGOKEIS-VPUSJEBWSA-N 494.547 4.816 0 50 JJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 938600 OIPWOLDVIRPFRE-UHFFFAOYSA-N 480.517 4.746 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1 1116499 BRKJMKVZMQYVKL-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 1128144 SYXLURAEYPRMHM-QFIPXVFZSA-N 456.361 4.826 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCCCC2)cc1 2818384 AVDDDCVWALFLDU-VXKWHMMOSA-N 461.562 4.843 0 50 JJAA CC(=O)Nc1ccc2nc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 2879830 ARKBGGCDQUJJNR-UHFFFAOYSA-N 460.584 4.900 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(OCc2ccccc2)cc1 3612451 QEZXMDWDHHRNTQ-UHFFFAOYSA-N 478.492 4.689 0 50 JJAA O=C(O)COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 4643077 KNZKJSXJOBAEJM-HSZRJFAPSA-N 490.516 4.937 0 50 JJAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9892632 RWBCXHDYVGBOIG-UHFFFAOYSA-N 464.868 4.537 0 50 JJAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 14008969 DUVJYDOWPDCTFY-UHFFFAOYSA-N 457.596 4.632 0 50 JJAA Cc1ccsc1C(=O)N(Cc1ccc(OC2Cc3ccccc3C2)cc1)[C@H]1CCCCNC1=O 15002501 BHRSIIYUWXVUAY-VWLOTQADSA-N 474.626 4.914 0 50 JJAA O=c1[nH]c(=O)n(CCc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2 20393448 HVSZVFJCRZVLOR-UHFFFAOYSA-N 488.432 4.504 0 50 JJAA Cc1nn(C)c(C)c1Cn1nc(C)c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1C 20616301 LNYPEWCLUQWRBC-UHFFFAOYSA-N 473.606 4.860 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)CCSCC2)o1 1776111444 XQOTVOKHBXLNGM-IBGZPJMESA-N 483.634 4.599 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(CNCc2cn(-c3ccccc3)nc2-c2cccs2)cc1 1875390409 YVVMVTCBLGANPB-UHFFFAOYSA-N 480.659 4.921 0 50 JJAA COc1ccc(CCNC(=O)Cc2c(-c3ccccc3)oc3cc4c(cc23)OCO4)cc1OC 2049252109 XWCWSMPGHXLIKY-UHFFFAOYSA-N 459.498 4.747 0 50 JJAA COc1ccc(CCNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC 651289 ZVOWECSCVQHDJS-UHFFFAOYSA-N 471.582 4.766 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1c(F)cccc1F 686511 IHUNAQOMBRTULX-UHFFFAOYSA-N 487.366 4.689 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1CC[C@H](C)C2 943082 FTKSLOMWKPIUPB-LBPRGKRZSA-N 452.370 4.830 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 1172175 RQBQAWHDJXJLDG-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA CCOc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1206221 AXAVACXTAGYUTL-UHFFFAOYSA-N 484.643 4.627 0 50 JJAA COc1ccc(-c2cc(-c3ccccc3)nc(-n3[nH]c(-c4ccccc4)cc3=O)n2)cc1OC 2496912 JHOAZPITCDTAOH-UHFFFAOYSA-N 450.498 4.974 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccco3)C(F)(F)F)CCC(=O)N2)c2ccccc12 12035429 CDAKWUZIZWNSFH-RPWUZVMVSA-N 474.479 4.833 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccccc1S[C@H](c1ccccc1Cl)C2 12245138 VAMRCRLAWXCGOR-QHCPKHFHSA-N 466.990 4.661 0 50 JJAA C[C@H](CNS(=O)(=O)c1cccc2cccnc12)Oc1cccc(CN(C)Cc2ccsc2)c1 12281420 KWPGROOJRGOTSE-LJQANCHMSA-N 481.643 4.674 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NC1CCN(Cc2ccccc2)CC1)CC3 14955022 RAHVGRQXIRWFQM-DEOSSOPVSA-N 484.669 4.618 0 50 JJAA CN(Cc1nc2ccccc2s1)C(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O 14996780 YNRHHEDIADIZAH-UHFFFAOYSA-N 480.634 4.764 0 50 JJAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 14997390 CAKGXSCHAUFTSI-MUUNZHRXSA-N 491.639 4.895 0 50 JJAA Cc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 18122266 MAKFQGKYCITQLO-KERYWQKISA-N 458.602 4.992 0 50 JJAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc2ccccc12 22790716 UVSZNZCOBJRENH-MUUNZHRXSA-N 475.592 4.879 0 50 JJAA COc1cccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4c(OC)cccc4[C@H]3C2)c1 239425862 VJUJCGPFABERHX-ZBLYBZFDSA-N 476.529 4.972 0 50 JJAA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253500179 YJFXDKLHILLZEN-IXDDWUGLSA-N 488.621 4.513 0 50 JJAA biogenic CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857783244 BZICLXJIEFAWGG-UZUQRXQVSA-N 480.561 4.625 0 50 JJAA CCCCCn1nc(-c2cccc(CN3CCOCC3)c2)nc1[C@@H]1[C@H]2C=CN(C(=O)OC(C)(C)C)[C@H]21 1875348227 JTTYOYWSVJIAPN-WXFUMESZSA-N 493.652 4.814 0 50 JJAA Cc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 683425 JQKRXBYEDFPFMD-UHFFFAOYSA-N 465.413 4.720 0 50 JJAA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@H]2c1ccc(F)cc1 781674 IRMLWEGRMXBQEL-LPOPLRKUSA-N 491.559 4.918 0 50 JJAA CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 1133127 HMHZEKUVJZEBDS-UHFFFAOYSA-N 459.420 4.755 0 50 JJAA CCOc1ccc(N(CC(=O)NCc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1197188 XYJYIGVHJSLLSA-UHFFFAOYSA-N 466.603 4.720 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OCC)c1OCC 8916606 GOOSMXKIBUVKEG-UHFFFAOYSA-N 457.596 4.610 0 50 JJAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 9428388 QZFVGZIMJVJOMP-UHFFFAOYSA-N 493.032 4.738 0 50 JJAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc(OC)c1OC 9559822 JMMLEQCCJNAAFB-GOSISDBHSA-N 463.530 4.661 0 50 JJAA COc1ccc2cc(CN(Cc3ccco3)C(=O)[C@@H]3CCCO3)c(N3CCCCCC3)nc2c1 11998092 NZGRGMCXBUAPIR-VWLOTQADSA-N 463.578 4.925 0 50 JJAA O=S(=O)(Nc1ccc(N2CCC(NCc3cc4ccccc4[nH]3)CC2)cc1)c1ccccc1 12243066 DDGRATJIIYYLLC-UHFFFAOYSA-N 460.603 4.727 0 50 JJAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 13949383 GOBVGBMVBZUZBQ-KDURUIRLSA-N 464.653 4.638 0 50 JJAA Fc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1F 14979709 OABYVGYJERFIQW-UHFFFAOYSA-N 483.534 4.937 0 50 JJAA COC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)cc(NC(=O)c2ccco2)c1 14979718 HXKGEKGAUAMALX-UHFFFAOYSA-N 466.921 4.710 0 50 JJAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(C)c1Cl 239275146 BGCCQMNSQFNALW-OUTQORHZSA-N 475.972 4.527 0 50 JJAA O=C(Oc1ccc(C(=O)N2CCc3sccc3C2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 731336982 POOWWGPNPHZGCZ-UHFFFAOYSA-N 499.592 4.602 0 50 JJAA O=C(NCCC[C@H](NC(=O)C12CCC(F)(CC1)C2)c1ccccc1)C1SCCCS1 1875347812 TUCSDWHSXNSBSU-NWLLBJEDSA-N 450.645 4.609 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccc(OC)cc2)cc1 1159123 CTDYXJAOJHFJIG-PXLXIMEGSA-N 481.346 4.876 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 1198307 XDCREMWRZOYXBN-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CC(C)c1nnc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)s1 2746317 YRUOVNHFSMRDBU-UHFFFAOYSA-N 489.630 4.928 0 50 JJAA O=C(COc1ccc(Br)cc1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 2843571 YHJGUQMBMTVMET-UHFFFAOYSA-N 457.715 4.854 0 50 JJAA COC(=O)c1c(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)sc2c1CCC2 2856926 GUUYAELTVBTVLG-UHFFFAOYSA-N 470.447 4.849 0 50 JJAA CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 2888813 VRAJMHATJDFQCR-UHFFFAOYSA-N 493.629 4.530 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(OC)cc2OC)cc1 8595794 GEOPKSGLHGUJHX-DEOSSOPVSA-N 473.485 4.613 0 50 JJAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 8723358 HXJCDQUWWTVSKZ-UHFFFAOYSA-N 495.782 4.921 0 50 JJAA COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 8868258 RCYJTVNVNLWWDY-QHCPKHFHSA-N 475.472 4.703 0 50 JJAA CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)NC1=S 9295977 AMHYWFADXLKJPO-PXNMLYILSA-N 481.799 4.768 0 50 JJAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3c(F)cccc3Cl)C2)c1 9382247 VVYWZXJDDBVCOY-SFHVURJKSA-N 477.970 4.904 0 50 JJAA Cc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 9601318 CWQJEOBEFGAABK-RUDMXATFSA-N 456.736 4.779 0 50 JJAA CO[C@@H](C(=O)NCc1nc(-c2ccc(NC(=O)Cc3ccccc3)cc2)oc1C)c1ccccc1 12034411 WLVXGQMAZRBNHI-AREMUKBSSA-N 469.541 4.835 0 50 JJAA O=C(Nc1ccc(Br)cn1)c1ccn(COc2ccc(Cl)cc2Br)n1 13959955 XAVBVXMWDJSJTJ-UHFFFAOYSA-N 486.551 4.745 0 50 JJAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 14995354 SZWRVWJZQJPQPA-FYBSXPHGSA-N 482.580 4.743 0 50 JJAA O=C(CNCc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 16192888 JSZMGORTWIPYMA-UHFFFAOYSA-N 484.419 4.980 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1OC 16227498 ITNBZJSXLRQVLD-UHFFFAOYSA-N 498.645 4.576 0 50 JJAA Cc1cc(CN(C)C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)on1 19835832 CPXKFDYRORZMAO-UHFFFAOYSA-N 459.550 4.556 0 50 JJAA O=C(NC1CCCCC1)Oc1c(Br)cc2oc(=O)sc2c1Br 22203701 DQSJWCVNIASYFP-UHFFFAOYSA-N 451.136 4.801 0 50 JJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1Cc1ccc(Cl)cc1 39550738 OOGDAWAOOAPFJR-XCZPVHLTSA-N 485.031 4.937 0 50 JJAA COCO[C@]12C=C([C@@]3(O)C[C@H]4CC[C@@]3(/C=C/Oc3ccc(OC)cc3)C4(C)C)CC[C@H]1OC2 257355921 DODJAPNCWWIEPU-WIYFOISVSA-N 456.579 4.623 0 50 JJAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)N2c3ccccc3N(C)CC2(C)C)c1 1875345570 BUECSGMDLIUMIG-SFHVURJKSA-N 493.604 4.841 0 50 JJAA CC(C)OC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCC2 997953 DQMVFCUVFQOYDN-UHFFFAOYSA-N 458.399 4.755 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 1117529 KADKNNPPVJRRHX-UHFFFAOYSA-N 488.569 4.754 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1168257 LPAJVBZTOBLGFP-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA O=P(NS(=O)(=O)c1ccc(Br)cc1)(Oc1ccccc1)Oc1ccccc1 2029641 KGSPEHUPZVHQES-UHFFFAOYSA-N 468.265 4.994 0 50 JJAA CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(OC)cc2)S1 2207240 LQJVXJVOCJXRRI-HSZRJFAPSA-N 469.588 4.810 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@]2(C)CC2(Br)Br)sc2ccccc12 2759783 DXHPPLBSYVMWJH-HNNXBMFYSA-N 461.175 4.913 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1Cl 2918069 MZRADIPRGSQKOE-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA COc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 6075276 ARKCLPNNRZBFTD-AWEZNQCLSA-N 458.580 4.963 0 50 JJAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1OC 11880465 RUWAJRPZACAKLY-PEAOBZDDSA-N 450.922 4.552 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cnn(-c4ccc(F)cc4)c2)CC3)cc1Cl 12020065 QJYDYWIICMXZOM-NRFANRHFSA-N 468.960 4.914 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)N1Cc1ccccc1 14534032 ITHVWFQVRSULIT-UHFFFAOYSA-N 479.584 4.562 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccn1 14743911 GLIYZMBOAAZECA-UHFFFAOYSA-N 475.593 4.944 0 50 JJAA O=C(O)c1cc(I)ccc1N[C@@H]1C(=O)O[C@H](c2ccccc2)[C@H]1c1ccccc1 14944428 FJHCODMFLLSCDN-PCCBWWKXSA-N 499.304 4.852 0 50 JJAA COC(=O)CN1[C@@H](c2cc(OC)c(OC)c(OC)c2)Nc2ccc(C)cc2[C@@H]1c1ccccc1 95626321 LNADYRMJMPIHGH-BDYUSTAISA-N 462.546 4.710 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239248128 YCWMJWRTMNGVAJ-BQLROHOASA-N 496.346 4.591 0 50 JJAA CC1(C)C[C@@](C)(c2ccccc2)c2cc(NC(=N)NC(=N)N)ccc2N1C(=O)c1ccccc1 1848443227 ZMSHXFOMANNBDU-MHZLTWQESA-N 454.578 4.651 0 50 JJAA COc1ccccc1-c1cc(C(=O)Nc2cccc(N3CCN(CC4CC4)CC3)c2)c2c(C)noc2n1 2325702296 OWDAGLHMNVSZQN-UHFFFAOYSA-N 497.599 4.991 0 50 JJAA COC(=O)C[C@@H](NC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1)c1ccc2ccccc2c1 2325853638 XGBZTNCCGOKEIS-XNMGPUDCSA-N 494.547 4.816 0 50 JJAA COCC[C@@H](Cc1cccc(Br)c1)C(=O)N[C@H](C(=O)O)c1cccc(-c2ccncc2)c1 2325876124 LBKSEAFTZQQAPW-GMAHTHKFSA-N 497.389 4.648 0 50 JJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 958068 FWFRTZYFCGHQEP-CYBMUJFWSA-N 482.945 4.868 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 2858912 WOUCYBMGGALSIT-RUZDIDTESA-N 492.572 4.907 0 50 JJAA COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)CC1 9411138 ZRMLZFIGNGRVSU-JXFKEZNVSA-N 491.539 4.576 0 50 JJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cncc(Br)c4)cc3n2)cc1 9804793 BBGSNQCVEYRAQX-UHFFFAOYSA-N 452.312 4.537 0 50 JJAA Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1ccc(F)cc1 11785268 UUTUQDNYZYBCOF-UHFFFAOYSA-N 483.496 4.659 0 50 JJAA Cc1ccccc1Cc1c(C(=O)N(C)[C@@H](C)c2nccs2)c(=O)cc(C)n1Cc1ccccn1 11785550 CGLYITMSLZBHLQ-FQEVSTJZSA-N 472.614 4.789 0 50 JJAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(C/C(Cl)=C/c2ccccc2)CC1 11813277 KPZFHTJCBNCCDI-PYCFMQQDSA-N 460.091 4.852 0 50 JJAA Cc1ncsc1CCOc1ccc(CN(C(=O)c2cnn3cccnc23)C2CCCC2)cc1 11882158 XCWKQQYRFZWUQS-UHFFFAOYSA-N 461.591 4.701 0 50 JJAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)NC4Cc5ccccc5C4)cc3)c2)c(C)c1 12098752 FHAZJMVPGFRLCS-UHFFFAOYSA-N 450.542 4.639 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@H]45)c3n2)c1 12371612 DDTOXYXZWVFIFO-LAUBAEHRSA-N 488.510 4.845 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)C1CCCCC1 14981022 ZYCQCOFELQOGTD-AWEZNQCLSA-N 456.568 4.783 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(Br)c(OC(C)C)c(OC)c1 16361827 BUBCRKRMYPJEKJ-FQEVSTJZSA-N 489.366 4.573 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 19313068 QVHVSOIAPUXVLN-UHFFFAOYSA-N 479.627 4.610 0 50 JJAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 19892060 AXUUHIMZRUEWRE-OYDLWJJNSA-N 468.594 4.602 0 50 JJAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1c(F)cccc1Cl 64084400 LSQAPNOXHFIEEF-UHFFFAOYSA-N 479.986 4.677 0 50 JJAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1)c1ccccc1 169774487 GMDJPIWESFLFBS-MHECFPHRSA-N 493.007 4.538 0 50 JJAA Cc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239259339 ZATXHPXIFNMCCP-OVMLJTRSSA-N 477.358 4.567 0 50 JJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](CCSC)c1nc2ccccc2n1C 334161994 LOXBVLHJIWDRPR-HXUWFJFHSA-N 479.602 4.540 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3cc4ccccc4nc3N(C)C)C2=C1O 888088684 LRCMHWOFNTUNHU-HSZRJFAPSA-N 451.530 4.642 0 50 JJAA Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 916564394 SNJBABJKBBZMJW-FQEVSTJZSA-N 450.970 4.552 0 50 JJAA COc1ccc([C@H](NS(=O)(=O)c2cccc3c2CCN(C)C3)c2ccc(C(F)(F)F)cc2)cc1 2325839846 GVOQHCMACBDWTM-XMMPIXPASA-N 490.547 4.770 0 50 JJAA COc1ccc(C)cc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1137044 CLIDCWIYMSGWEQ-GOSISDBHSA-N 454.548 4.589 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2ccccc2F)c1C 1181926 XROPJPNKTAUALT-UHFFFAOYSA-N 456.495 4.886 0 50 JJAA CC[C@@H](C(=O)Nc1ccccc1C(=O)Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O 1311576 PJRSPJPIAXLDDF-FQEVSTJZSA-N 484.537 4.562 0 50 JJAA COc1ccc([C@H]2OC(=O)N(CCc3c[nH]c4ccccc34)[C@]2(O)c2ccc(OC)cc2)cc1 1426947 QZXITDFYXPCLNO-VPUSJEBWSA-N 458.514 4.766 0 50 JJAA COc1ccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2560719 IWZGYHFOLFRYPK-XMMPIXPASA-N 463.555 4.920 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCCCC2)cc1 2818385 AVDDDCVWALFLDU-YADHBBJMSA-N 461.562 4.843 0 50 JJAA CN(c1ccccc1C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2854707 XATDCPYFGSXVPQ-UHFFFAOYSA-N 461.008 4.687 0 50 JJAA O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)CCC2)c1c(O)c2ccccc2oc1=O 5159312 RYNXQDUEHLDCAA-UHFFFAOYSA-N 452.462 4.980 0 50 JJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 9183470 YZJJEGDFNSEPEZ-XSZPGNIMSA-N 474.626 4.655 0 50 JJAA CC(C)CC(=O)N1CCC2(CC[C@H](CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)O2)CC1 11784250 OAHSJALGZOKBMN-XMMPIXPASA-N 452.570 4.809 0 50 JJAA Cc1nn(C)c(C)c1[C@@H](C)NC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 12159341 DZJRTNJOBIHFBC-QGZVFWFLSA-N 486.620 4.829 0 50 JJAA O=C1N[C@H](CC(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 12191036 QPEITYNVAIRHMX-ATIYNZHBSA-N 489.579 4.786 0 50 JJAA CC(C)c1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)N(C)Cc2ccon2)cc1 12246738 NOGKIDQFVFZOMU-PKTZIBPZSA-N 450.608 4.587 0 50 JJAA CSc1nnc(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)n1C[C@H]1CCCO1 12454930 ROYCZQGVKPVNIO-HSZRJFAPSA-N 474.634 4.664 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 12468866 SCYPWAIDGDEJCR-DNVCBOLYSA-N 460.412 4.533 0 50 JJAA NC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)sc2c1CCCC2 12844417 UZGROMMRTQMHAI-UHFFFAOYSA-N 491.520 4.768 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 14966168 RQRQDLRHGNSGGD-PEBXRYMYSA-N 488.531 4.665 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)CCc4ccccc4)C3)CCC(=O)N2)cc1 14993694 HJVMEIIJRKINAU-OUTSHDOLSA-N 492.685 4.821 0 50 JJAA Cc1cccc(C[C@H](C)NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)n1 14997696 JMUCDFFNUOMJMB-IBGZPJMESA-N 478.600 4.760 0 50 JJAA COc1ccc(-c2nnc(S[C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)[nH]2)cc1 18119187 CFTDPSBNSMEAJR-OAQYLSRUSA-N 472.526 4.697 0 50 JJAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(F)c1F)C3 20774173 XZQDNSHAQCXUPW-GOSISDBHSA-N 481.568 4.635 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(Br)c2)C(=O)N1c1ccccc1F 136455080 IQVSGJGTBVUQAH-PCCBWWKXSA-N 485.284 4.778 0 50 JJAA O=C1NC(=O)[C@@H]2[C@H]1[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 169617540 WOOKSFHTBCXVFT-SNJRAOIRSA-N 481.551 4.959 0 50 JJAA FC(F)(F)c1cccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc5c(c3)OCO5)OC4)n2)c1 263615607 DERICGUIKBJTNI-IBGZPJMESA-N 456.380 4.619 0 50 JJAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1 744045296 COHVUDBJMKYVAP-BGYRXZFFSA-N 479.646 4.854 0 50 JJAA O=C(COc1ccc2ccccc2c1)N[C@H]1CCCC[C@@H]1NC(=O)COc1ccc2ccccc2c1 672765 VRUAHYDFPUPQSF-NSOVKSMOSA-N 482.580 4.994 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)c(C(=O)OC)c1C 997547 OADPGLFJCWEDAO-AWEZNQCLSA-N 466.987 4.693 0 50 JJAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)C2CCCCC2)c(C)c1 1113562 YNMCPJJCINLLOH-UHFFFAOYSA-N 450.551 4.852 0 50 JJAA O=S(=O)(c1ccc(I)cc1)N(Cc1ccccc1)Cc1ccccc1 1174154 AORWTRSPQLFIBO-UHFFFAOYSA-N 463.340 4.682 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 1204448 HBUDEIHEGJBZSV-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)c1ccccc1 1206326 MOFIQICAKFHBFU-UHFFFAOYSA-N 463.386 4.890 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc(I)c1OC 2960564 VJZNSKRXNUCERY-OQLLNIDSSA-N 483.689 4.696 0 50 JJAA CCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)ccc12 11881305 QBJDPGJDMRHAPW-UHFFFAOYSA-N 488.009 4.568 0 50 JJAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCc3ccsc3)c21 11911792 SNXMMNUVKFVJRP-NRFANRHFSA-N 466.607 4.935 0 50 JJAA COc1ccccc1C1=NN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)[C@@](O)(C(F)(F)F)C1 13643032 ZEJCSZRCAHEDHF-SFHVURJKSA-N 472.345 4.629 0 50 JJAA CCOc1c(Cl)cc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl 13750252 USAVGONRZXIQHK-SFHVURJKSA-N 470.418 4.784 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCC(C)C)cnc2n1CCCc1ccccc1 14531071 RVWWWALZYMIVOP-JOCHJYFZSA-N 478.593 4.641 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](N(C)CCc2ccccc2)C4)cs1 14987440 ZRXFHCBPIVOWTO-APWZRJJASA-N 464.660 4.864 0 50 JJAA COc1ccc(CCN[C@@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)cc1OC 14992747 FKSSFFHJCXJUBU-HXUWFJFHSA-N 481.662 4.745 0 50 JJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3cccs3)C4=O)CC2)cc1C 15067615 XXWBOUKNMBRHBT-LJQANCHMSA-N 475.614 4.745 0 50 JJAA CCOC(=O)c1cccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)c1 15746717 ISWGJZHXWGUNGD-CIAFOILYSA-N 492.915 4.655 0 50 JJAA Cc1ccc2nc(N3CCC(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N=C3O)c(=O)n2c1 33362447 LPVNBBPTSWZPIB-XSFVSMFZSA-N 476.627 4.791 0 50 JJAA Oc1c([C@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 90485765 YIKZSFCPSUDWTD-QFIPXVFZSA-N 471.586 4.664 0 50 JJAA CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)N[C@@H](C)CC)C(C)C 888088922 XTCINLWCJVCXGR-FNZWTVRRSA-N 490.652 4.992 0 50 JJAA Cc1nn(C)c2nc(C(C)C)cc(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)c12 1775971428 JUWQIFIYJUMZHF-JOCHJYFZSA-N 481.600 4.570 0 50 JJAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)CC1 1875253207 VWDFNNZNJCPZTD-VWLOTQADSA-N 463.541 4.522 0 50 JJAA O=C(NCc1cc(O)nc(C2CC2)n1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302363 MSTUMZJVHFJKCK-DEOSSOPVSA-N 490.435 4.564 0 50 JJAA O=C(c1ccc(-c2ccccc2OC(F)(F)F)cc1F)N1CCN[C@H](c2ccc(O)cc2)C1 1875345734 HOQFZERGGNYVGK-NRFANRHFSA-N 460.427 4.884 0 50 JJAA CC(C)(C)c1nc2ccc(S(=O)(=O)NC[C@H](Cc3cccc4ccccc34)C(=O)O)cc2s1 2325877498 SGRVZNZGXZUOFW-SFHVURJKSA-N 482.627 4.969 0 50 JJAA O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175009 CGCVVXMFAZLNKI-HXUWFJFHSA-N 457.288 4.979 0 50 JJAA COC(=O)c1sc2cc(NC(=S)NCCc3ccc(OC)c(OC)c3)ccc2c1Cl 2857792 QUFMUBRZWHUENK-UHFFFAOYSA-N 464.996 4.888 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cc(C)cc(C)c2)cc1 2980714 AUWGQXXRQXEJQX-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA COc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 6075253 ARKCLPNNRZBFTD-CQSZACIVSA-N 458.580 4.963 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1nsc2ccccc12 8600006 XMLNDCZURFXIJY-UHFFFAOYSA-N 474.561 4.959 0 50 JJAA CCOc1ccccc1N1C(=O)N=C(O)C(CCc2ccncc2)(CCc2ccncc2)C1=O 8677005 UCYNFHPNROQCAA-UHFFFAOYSA-N 458.518 4.550 0 50 JJAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C)Cc3cnc4ccccn34)c2n1Cc1ccccc1 11784584 MKNUTBBEERQTIQ-UHFFFAOYSA-N 494.599 4.907 0 50 JJAA O=C(c1cn2ccccc2n1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 12151486 DWQCDDKDBXHFLR-XMMPIXPASA-N 473.548 4.916 0 50 JJAA Cc1nc(CN(C)C(=O)c2c(Cc3ccccc3C)n(Cc3ccncc3)c(C)cc2=O)cs1 14986934 BJWDTTZBWQVSPC-UHFFFAOYSA-N 472.614 4.536 0 50 JJAA Cc1cc(C)n(CCC(=O)N2CCC(Oc3cccc(CN(C)Cc4ccsc4)c3)CC2)n1 15000832 JXYDDNBMFUGRPH-UHFFFAOYSA-N 466.651 4.654 0 50 JJAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 15856038 SIPMSOFOSGROFG-UHFFFAOYSA-N 454.611 4.753 0 50 JJAA COc1ccc(CC[C@H](C)N2CCOc3ccc(CN(C)CCc4ccccn4)cc3C2)cc1 20167358 AYIRUVKMTLGEGT-QHCPKHFHSA-N 459.634 4.980 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3cccc(F)c3)cc12 20271948 OXYAFYWCUQPBDD-UZLBHIALSA-N 482.556 4.738 0 50 JJAA Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@H](CC2CCCC2)C(=O)NC2CC2)s1 144803832 IVDUVEGCMXCMSO-HXUWFJFHSA-N 461.031 4.674 0 50 JJAA COc1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)Nc3c(-c4ccccc4)cnn3[C@]2(C)O)cc1 248044217 UQRDTXXOEWKPHT-CLCZQPDDSA-N 454.530 4.645 0 50 JJAA O=C1Nc2ccccc2C12CCN(S(=O)(=O)c1ccc(Oc3ccccc3Cl)cc1)CC2 2325799338 OVMXQUIWOJHIOZ-UHFFFAOYSA-N 468.962 4.807 0 50 JJAA Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)Nc2cccc3ccc(O)cc23)c1O 2325873384 FTECCRNTIYNLKL-UHFFFAOYSA-N 452.466 4.608 0 50 JJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 656508 DKPVEYHKWIVXPB-UHFFFAOYSA-N 466.578 4.502 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Br)c3N2)cc1 659032 UQBODVZFRVOPPM-LSDHHAIUSA-N 499.287 4.838 0 50 JJAA Cc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4ccccc4)n3C)c2)cc1 694035 BMJISJNUHOAXST-UHFFFAOYSA-N 457.559 4.774 0 50 JJAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 836805 RIPXFWKZGNCAOB-MRXNPFEDSA-N 494.231 4.711 0 50 JJAA Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@H](C)C(=O)OCc3ccccc3Cl)c(=O)c12 955591 PCABJJTWMLCKPS-OAHLLOKOSA-N 481.961 4.977 0 50 JJAA COc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2ncnn21 1076656 FVMLMEOOFPCRPB-FQEVSTJZSA-N 468.355 4.594 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 1173000 BVSRLYNJFYTJFK-UHFFFAOYSA-N 483.899 4.896 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Oc2ccc(C=O)cc2OC)cc1OC 1178137 AICOCTJJKWWACQ-UHFFFAOYSA-N 458.470 4.597 0 50 JJAA O=C(c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1)c1cccc(F)c1 1209018 FQZWDMAIYDANHF-UHFFFAOYSA-N 467.338 4.782 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)c(C(F)(F)F)c1 1219794 TUXPWHDIUKUKAG-UHFFFAOYSA-N 485.709 4.526 0 50 JJAA Cc1nn(CCCn2c(SCC(=O)c3ccc(F)cc3F)nc3ccccc3c2=O)cc1Cl 2741200 FIYZQWKRVLRIPA-UHFFFAOYSA-N 488.947 4.898 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccccc1 2836812 WAIALZSLERTAPQ-UHFFFAOYSA-N 478.359 4.609 0 50 JJAA C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 8438189 TVBWLLILFSMIRK-LBPRGKRZSA-N 497.930 4.709 0 50 JJAA COCCNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(OCc2ccccc2)cc1 11840175 QXSSXXMAYRRWNN-SXOMAYOGSA-N 494.632 4.903 0 50 JJAA O=C(c1cc(F)c(F)cc1F)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1 12190790 FYYVSZDJIZMHME-UHFFFAOYSA-N 458.505 4.759 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OC2CCCC2)c1)C(=O)/C=C/c1cccc(F)c1 14988156 BLFZVCSWIPJJEX-MIFWMJNYSA-N 450.554 4.858 0 50 JJAA O=C(NC1CCCCCCC1)c1cn(Cc2ccccn2)cc(C(=O)N2CCCCCCC2)c1=O 14993029 LSBOLYAMCTXBBF-UHFFFAOYSA-N 478.637 4.541 0 50 JJAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccco2)C1 20387004 UPMQMMHIZQGBDO-LJQANCHMSA-N 462.546 4.602 0 50 JJAA C[C@@H](c1cccs1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 23374600 LQKHTNMLNAJDGU-FQEVSTJZSA-N 481.637 4.900 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 239306053 GJHDEJGKWLBNDO-WOYDTJKISA-N 492.925 4.909 0 50 JJAA CC(C)n1ccc2c(OCC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cccc21 1775968595 YEIKLYOMEFIWEY-AQYVVDRMSA-N 459.590 4.932 0 50 JJAA O=C(Cn1ccc2ccc(Br)cc21)NCC(=O)N1CCCC[C@H]1c1cc2ccccc2[nH]1 1875362073 PPBSHDRKZIKIKI-QFIPXVFZSA-N 493.405 4.755 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 713516 VKGYSYYOGAWOOW-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1OC 1066741 QWFHFYRGIBHJCS-UHFFFAOYSA-N 481.545 4.600 0 50 JJAA O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 1089433 YHSMMYPVDSMIAW-UHFFFAOYSA-N 471.538 4.992 0 50 JJAA NC(=O)c1c(NC(=O)c2cc(I)ccc2Cl)sc2c1CCCCC2 1108544 LORQNVNJZJDREJ-UHFFFAOYSA-N 474.751 4.626 0 50 JJAA COC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc2c1CCC2 1896206 FBZJJRIGTWXUEL-UHFFFAOYSA-N 459.618 4.556 0 50 JJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1 2837087 HQNGOAWPYYVAOM-MRXNPFEDSA-N 492.630 4.643 0 50 JJAA O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)cc1 2930513 IFFRIVDWZIHOEU-CALCHBBNSA-N 452.557 4.966 0 50 JJAA CCCc1cc(C(=O)NCc2nc(NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)n(C)n1 11813850 SFCKKZMYZCLYPE-UHFFFAOYSA-N 482.510 4.877 0 50 JJAA CC(=O)Nc1cc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)cc2ncn(Cc3ccc(F)cc3)c12 11908897 SEZQKAFLSZTRTK-HSZRJFAPSA-N 478.568 4.603 0 50 JJAA C[C@H](CCn1cccn1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12125119 MJSUUCLGOUBUOP-GOSISDBHSA-N 461.541 4.883 0 50 JJAA C[C@@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 12197706 JHLHOEYAWHPSSC-VWLOTQADSA-N 451.567 4.763 0 50 JJAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NC2CCCC2)C1 12279369 FZDXBKOBMXIKQM-IBGZPJMESA-N 450.579 4.752 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCCc2ccccc2)C4)cs1 14988650 CMRBEICCKLBHJS-LPHOPBHVSA-N 464.660 4.912 0 50 JJAA Cc1c(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)cnn1C 15004270 VPYWOKQJMWGPLQ-HSZRJFAPSA-N 472.703 4.551 0 50 JJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3cccs3)C4=O)CC2)cc1C 15067613 XXWBOUKNMBRHBT-IBGZPJMESA-N 475.614 4.745 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1cccc(-n2cccn2)c1)CC3 20601170 PGUMAOCSRKEJNH-QFIPXVFZSA-N 493.636 4.631 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)NCc1nc3c(s1)CCCC3)C[C@H](c1ccsc1)O2 39356357 CVROIUKBZSTYAH-OAQYLSRUSA-N 453.633 4.644 0 50 JJAA Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1c(-c2ccccc2)nc2ccccc21 1875331005 LDNZGLJQOWKFQK-UHFFFAOYSA-N 491.389 4.871 0 50 JJAA C[C@@H](CN=c1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2F)n[nH]1)c1cc(F)cc(F)c1 1875361402 ZJWMUHRVYXQOQD-FPTDNZKUSA-N 458.459 4.648 0 50 JJAA Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1cc(F)ccc1N1CCN(C)CC1 2325720909 ZMEFCGNHPHELQU-UHFFFAOYSA-N 489.517 4.580 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cc(Cl)cc(Cl)c2)cc1 656081 CTTMXRDRRZKHAH-UHFFFAOYSA-N 455.407 4.900 0 50 JJAA Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(C)c1Cl 702665 BQVBDGYITQWVPT-AWEZNQCLSA-N 465.984 4.620 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccc(Cl)c(Cl)c2)cc1 2868662 AKOTYLLIGXHYGI-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA Cc1nc2sccn2c1CN1CCC2(CC1)C[C@H]2C(=O)NCc1cccc(C(F)(F)F)c1 11789219 IOLJYPZWRKWFQJ-SFHVURJKSA-N 462.541 4.642 0 50 JJAA O=C(NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1)c1cccc(F)c1 11790679 FYASIMYNWMYRBZ-UHFFFAOYSA-N 493.530 4.543 0 50 JJAA CCCN(CC1CC1)C(=O)C1CCN(c2cccc3c2C(=O)N([C@H](C)c2cccs2)C3=O)CC1 11964078 MYNXBCAREIWTRF-GOSISDBHSA-N 479.646 4.970 0 50 JJAA CC(=O)Nc1cc(C(=O)N2CCC[C@H](c3ccccc3)C2)cc2ncn(CCc3ccccn3)c12 12039333 DIZKCANWMPVCRP-QFIPXVFZSA-N 467.573 4.652 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)CC2)cc1 12857461 FOPVJVVGHHAPJU-UHFFFAOYSA-N 498.608 4.830 0 50 JJAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@H](C(F)F)C[C@@H](C(F)F)N3)c1C 13124471 KXMXEMVJFVKVOK-RDJZCZTQSA-N 464.467 4.561 0 50 JJAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCc1ccccc1F 16425979 DBTQNZDCKTXILC-VWLOTQADSA-N 491.588 4.523 0 50 JJAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c(Cl)c1 169758854 XTLKUZRJZRNWSI-QHCPKHFHSA-N 496.970 4.746 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239347146 MEUIRPYFORPMTH-QPOHIBMRSA-N 457.357 4.574 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2cccc(C(=O)O)c2)N3)no1 245254646 BSSGAGJUKWPCTG-NSAURJHMSA-N 479.558 4.779 0 50 JJAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4C(=O)O)Oc4c(OC)cccc4[C@H]3C2)cc1 245255045 FADJYTMLKZWTQA-IBVKSMDESA-N 490.512 4.662 0 50 JJAA biogenic CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 252493171 NARCQHBKIORKDP-FQEVSTJZSA-N 457.939 4.822 0 50 JJAA C[C@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1 1875327525 YEICMUNUMUMBFC-PEBXRYMYSA-N 499.976 4.640 0 50 JJAA O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 1875341435 SVMMORGDNHUORO-UHFFFAOYSA-N 492.576 4.555 0 50 JJAA COc1cccc([C@H](NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c2ccccc2Cl)c1 1875362758 RJTVAHRDAYHCAR-CPJLOUKISA-N 485.005 4.714 0 50 JJAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)c3c(C)noc3n2)c(C)c1 2325702163 LOECHMBPFMSXSX-UHFFFAOYSA-N 472.530 4.618 0 50 JJAA COC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1)c1ccccc1 2325862490 WBLXKOBMVYYCAV-AREMUKBSSA-N 451.530 4.592 0 50 JJAA O=C(NC1CCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 714867 WOIVCGQJNUPPGV-HOCLYGCPSA-N 457.294 4.978 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CC)(c5ccccc54)[C@H]3C2=O)cc1 871590 IELSEQGBNQCJCN-UTNLWQBASA-N 451.522 4.824 0 50 JJAA Cc1ccc(S(=O)(=O)CC(=O)c2ccc(-c3ccc(I)cc3)cc2)cc1 1117117 FCXSQFKNEXBUDL-UHFFFAOYSA-N 476.335 4.923 0 50 JJAA COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 1147107 FJWDIWMPBDIUBP-MKMNVTDBSA-N 472.122 4.524 0 50 JJAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)cc1 1172422 HEVMVAYCONNMIS-HNNXBMFYSA-N 492.325 4.986 0 50 JJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 1209251 WJCUELPMRSDLRG-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCCCC2)cc1 2818382 AVDDDCVWALFLDU-FCHUYYIVSA-N 461.562 4.843 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2962725 LHYSUBMSQIBMRC-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CCCC[C@@H](C(=O)OCC(=O)c1ccc(C)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2998487 BYQMLTUCCASNHY-IBGZPJMESA-N 462.329 4.883 0 50 JJAA O=C(Nc1ccc(N2CCOCC2)cc1)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8844045 GANPJOSPWULXRA-UHFFFAOYSA-N 452.514 4.605 0 50 JJAA O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1CCc1nc(-c2ccccc2)cs1 11839931 SMDGRXMSTCQHPV-OAQYLSRUSA-N 453.583 4.541 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3c(C)noc3C)CC2)N(C)C(=O)c2ccsc2)c1 14882441 GCRLZHWMARQYGE-RUZDIDTESA-N 495.645 4.526 0 50 JJAA Cc1nc(C(=O)N2CCC(Oc3ccc(CN4CCN(c5ccccc5F)CC4)cc3)CC2)cs1 14977940 XYDMGOPIWNMMHW-UHFFFAOYSA-N 494.636 4.596 0 50 JJAA O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2O)n1-c1ccccc1 15746706 KOODLEKOLITSFD-JLHYYAGUSA-N 466.278 4.866 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2C)C4)cs1 19335289 JABYBYFQHZDJII-QAPCUYQASA-N 450.633 4.788 0 50 JJAA COc1cccc2c1OCCCN([C@@H]1CCc3c(sc4ncn(CCC(C)C)c(=O)c34)C1)C2 20272323 SHORLFUIMVTNFK-LJQANCHMSA-N 467.635 4.655 0 50 JJAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C)c1C 20293924 WUKDXMSCYPUHTO-HOTGVXAUSA-N 478.680 4.696 0 50 JJAA CC(C)(C)OC(=O)N[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 21991974 YEXNCDUSVVLUFM-XMMPIXPASA-N 488.584 4.853 0 50 JJAA in-vitro COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCCc2ccccc21 101250701 FEGKPGYYJWVPHL-RPLLCQBOSA-N 467.569 4.818 0 50 JJAA COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@H]2C)sc2c1CC[C@@H](C)C2 226886567 IAICTBHDVHYJLR-IAGOWNOFSA-N 455.624 4.947 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2)cc1Br 724655 KECHJQBPIBZLNP-UHFFFAOYSA-N 450.402 4.821 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 1051478 NOYCXQPEBFKZGO-UHFFFAOYSA-N 472.950 4.594 0 50 JJAA Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)COc3ccccc3)c2)c2ccccc2c1=O 1142412 DWMDPIRBOTVSHA-UHFFFAOYSA-N 468.557 4.608 0 50 JJAA O=S(=O)(Oc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2)c1 1760705 QTWCVTNOPPOIAT-UHFFFAOYSA-N 459.328 4.529 0 50 JJAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2123988 JNXHHELBRABMNP-QGZVFWFLSA-N 485.558 4.717 0 50 JJAA biogenic COc1ccc2cc([C@@H](C)NC(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCC4)c3=O)ccc2c1 11999271 OEAQLBPSIQRHHT-GOSISDBHSA-N 487.600 4.899 0 50 JJAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N3CCCC[C@H]3c3ccccn3)c2n1C 12152124 FRHLRPPQIRMJQJ-VWLOTQADSA-N 497.599 4.663 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(OC)c(C)c3)cnc2n1C 14531899 AULXFKXFIQCMNU-UHFFFAOYSA-N 486.572 4.860 0 50 JJAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(CCc2ccccc2)C1 14534941 AHBBRPADRYHWJB-IZZNHLLZSA-N 460.593 4.744 0 50 JJAA CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1Cl 16225187 PMMFQHMYWGCKHQ-NCUBORBFSA-N 462.333 4.702 0 50 JJAA CC1(C)SC(=S)N(Cc2c(F)cccc2F)[C@H]1n1oc(=O)n(-c2ccc3ccccc3c2)c1=O 22203729 RYKXTKBSUQFRHD-FQEVSTJZSA-N 499.564 4.835 0 50 JJAA C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1 40951976 DRIMIUYGTDAQOX-KRWDZBQOSA-N 462.981 4.592 0 50 JJAA in-vitro COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccc(Br)cc43)[C@@H](c3ccccc3)C2)cc1 170619967 QNDDVNLVWAUPTK-JOCHJYFZSA-N 490.357 4.796 0 50 JJAA CCOC(=O)c1sc2nc(CN(C)C)nc(N3CCC[C@@H](Oc4ccc(C5CC5)cn4)C3)c2c1C 858008096 IBIVJQVXPQLZKE-LJQANCHMSA-N 495.649 4.558 0 50 JJAA Cn1cc([C@]2(CNC(=O)N3CCCCC[C@@H]3c3ccc(C(F)(F)F)cc3)CCCO2)cn1 1479504738 OTTZXSYONZLKRJ-IFMALSPDSA-N 450.505 4.772 0 50 JJAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccc(=O)n(-c2ccccc2)n1 2325825637 YAGWYGFOCSEXLW-RUZDIDTESA-N 492.362 4.994 0 50 JJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccnc3)o2)cc1 2332237293 DFNXYCMPAJEPKB-QFIPXVFZSA-N 471.542 4.610 0 50 JJAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1 8687389 TXPRPLRWADQUKQ-RUZDIDTESA-N 494.591 4.741 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1 9974509 ZCPTZGIXWALTDB-LJQANCHMSA-N 482.627 4.886 0 50 JJAA Cc1ccc(CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)cc1F 11912461 BUPPSIDDDQNASR-UHFFFAOYSA-N 475.564 4.551 0 50 JJAA Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc2ncnc(NCc3ccccn3)c12 12182225 DWCWGZHCLBYGIH-UHFFFAOYSA-N 457.481 4.956 0 50 JJAA COc1cccc(-c2cc(C(=O)N[C@H](C)[C@H]3CCCO3)c3cc(Br)ccc3n2)c1 12383323 GCWVHTQEVJGZDT-JLCFBVMHSA-N 455.352 4.970 0 50 JJAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(C3CCCCC3)CC2)N1Cc1ccccc1 14540005 PHDGJDKNCIKVPQ-UHFFFAOYSA-N 460.622 4.646 0 50 JJAA COc1cccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@@H]2CCCO2)c1 15003647 QIIBAWRYVFEMLI-VWLOTQADSA-N 475.589 4.674 0 50 JJAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)NCC1(c2ccccc2)CCOCC1 39489812 PNFBUCKFSLDHHC-VWLOTQADSA-N 462.615 4.548 0 50 JJAA Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1 94568745 FNYGWXSATBUBER-AREMUKBSSA-N 462.569 4.862 0 50 JJAA in-vitro O=C(NC[C@@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 227155751 UUKUMDKRXMCBEY-FQEVSTJZSA-N 476.321 4.949 0 50 JJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238901106 KXBLFULCECQWAW-ZLNRFVROSA-N 493.357 4.817 0 50 JJAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1nc(-c2ccco2)no1 252537257 KUMFBGGPRUYQTO-UHFFFAOYSA-N 484.335 4.978 0 50 JJAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3N2)cc1 714940 PGZJGGCIQOMJOO-IFMALSPDSA-N 487.501 4.953 0 50 JJAA COc1ccc([C@H]2Oc3c(Br)cc(Br)cc3C=C2[N+](=O)[O-])cc1OC 1070751 BEMHARDYQUOMMD-QGZVFWFLSA-N 471.101 4.980 0 50 JJAA COc1cccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 1118265 CEDFREYAUFWPRJ-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc(I)c1 1161453 YHJHZXJCRUQQAJ-LIKPIUCQSA-N 477.301 4.688 0 50 JJAA Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2C)c1 2826426 ZCWBHEDZANUADC-UHFFFAOYSA-N 483.597 4.724 0 50 JJAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc(-n4cccc4)c3)c3ccccc32)cc1OC 2853672 DTGFITUFOIFHNT-GDLZYMKVSA-N 482.536 4.502 0 50 JJAA CCCOc1c(OC)cccc1C1C(C(=O)OC)=CN(c2ccc(C)c(C)c2)C=C1C(=O)OC 2868362 CXVMLCBWQYMQKT-UHFFFAOYSA-N 465.546 4.818 0 50 JJAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)cc(OC)c2OCc2ccccc2)NC(=O)N1 8672143 ZRUSVDTZDDUDGN-OAQYLSRUSA-N 458.942 4.899 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 11982966 VWVDGPSDKWIKMX-QRQCRPRQSA-N 488.531 4.665 0 50 JJAA Cc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)n(-c2ccccc2)n1 12845639 FZRNKKWZOYRQCD-SJLPKXTDSA-N 456.428 4.883 0 50 JJAA CCCn1c2c(cc(-c3ccc(-n4cccn4)cc3)c1=O)CN(C/C=C/c1ccc(O)c(OC)c1)CC2 14533239 HVQFCORPNIKSKT-GQCTYLIASA-N 496.611 4.897 0 50 JJAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1cc(C)c(OC)cc1C)CC2 14879779 BHJVTNIEJQRRHP-SXOMAYOGSA-N 450.623 4.832 0 50 JJAA O=S(=O)(c1ccccc1F)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14965723 PREBITJVOYVCJT-JOCHJYFZSA-N 475.607 4.879 0 50 JJAA Cc1[nH]c2c(C(=O)N(Cc3cccc(OCCN4CCOCC4)c3)Cc3ccccn3)cccc2c1C 20995948 HSKMOLUNLPYTSC-UHFFFAOYSA-N 498.627 4.733 0 50 JJAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)c1 245311357 NXNRZMZYTUWXGY-TWJOJJKGSA-N 450.494 4.900 0 50 JJAA Cc1ccccc1[C@@H]1CCN(c2ncncc2C(=O)N2CC3(CCSCC3)[C@@H]2C(C)C)C1 1875361355 XMJZJRRVOMRXRA-OFNKIYASSA-N 450.652 4.773 0 50 JJAA CC1(C)Cc2nc3sc4c(SCC(=O)NCCc5ccccc5)ncnc4c3cc2CO1 1061141 TWPGFWIYSAIYGR-UHFFFAOYSA-N 464.616 4.542 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Br)c1 1174072 CZOCDPOTIHUEMB-UHFFFAOYSA-N 485.709 4.526 0 50 JJAA C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 2843034 VZGFPDCNAWLXFM-LBPRGKRZSA-N 465.348 4.588 0 50 JJAA CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4284384 VJLMKRMQAHWPID-SBUREZEXSA-N 480.561 4.768 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3C3CC3)n2)c(C)s1 11973938 JNPGNSNBGCYSNI-UHFFFAOYSA-N 473.558 4.544 0 50 JJAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)CCCCc2ccccc2)CCO3)C1 12098714 YKFRVXBTWCQPNW-RUZDIDTESA-N 450.623 4.679 0 50 JJAA Cc1nc(N2CCC(C(=O)NCCCn3ncc4ccccc43)CC2)nc2ccc(C(C)C)cc12 12134953 ALJACCSDCZQRHZ-UHFFFAOYSA-N 470.621 4.834 0 50 JJAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]2N(C)C)cc1OC 14986044 HXWMUGWDWSANSB-SIKLNZKXSA-N 460.018 4.528 0 50 JJAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 14992846 JHHALFSONKBTSA-HSZRJFAPSA-N 490.489 4.734 0 50 JJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1 22171247 KOIUFRUPVTZANS-QGZVFWFLSA-N 476.813 4.507 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239287348 CQJVFCAFXXTFRG-OPLYSGQSSA-N 453.325 4.803 0 50 JJAA O=C(NCc1nc2ncccc2o1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302382 NVICANWVAADVAE-HSZRJFAPSA-N 474.392 4.727 0 50 JJAA Cc1cc(C(F)(F)F)nc(C(=O)Nc2ccccc2NC(=O)c2ccc3ccccc3n2)n1 1875357404 FTKYEHLADFZUTF-UHFFFAOYSA-N 451.408 4.857 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1 778511 MMEWVRKJPDWRNA-UHFFFAOYSA-N 474.586 4.581 0 50 JJAA COC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@@H](C(C)(C)C)C2 1003027 ZESJQVLEJLOCPZ-LLVKDONJSA-N 477.537 4.622 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 1170235 ONAQXEQRPZBVGU-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cccc(Br)c2)cc1 1172209 RWOUAOIKCYVYKM-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1219755 ZPNIIJIKIULISI-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA Cn1cc(/C=C2/N=C(SCC(=O)Nc3ccc(Cl)cc3Cl)N(c3ccccc3)C2=O)cn1 2786028 JOBPUKLOIOELEY-DJKKODMXSA-N 486.384 4.843 0 50 JJAA CCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1 2819920 GSRWDPZHEOGKDH-GOSISDBHSA-N 450.240 4.583 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 2884839 BFFQMBGFHUPPNU-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCCOC)cc1 9971459 STDPVHOWDQYAMB-LJQANCHMSA-N 462.637 4.631 0 50 JJAA O=C(c1ccc(N2CCC(N3CCC(Oc4cccnc4)CC3)CC2)cc1)N1CCc2ccccc2C1 12152520 VZUPCVWTLLMOLE-UHFFFAOYSA-N 496.655 4.792 0 50 JJAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N4CCC[C@H](C(=O)CC(C)C)C4)c3)c2)c1 12244410 HBCZMJLFXWPRCH-DEOSSOPVSA-N 486.616 4.829 0 50 JJAA O=S(=O)(c1cccc(F)c1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12454466 UTWBTLVIPCNKED-QFIPXVFZSA-N 475.607 4.879 0 50 JJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 14987997 RFNVOYMDASAHPC-ILBGXUMGSA-N 492.616 4.813 0 50 JJAA CCCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1OC 16448437 ALHYVJRWSLUJHJ-HXUWFJFHSA-N 474.355 4.513 0 50 JJAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1 20045462 HVWBMJWOFZHZEE-UHFFFAOYSA-N 491.440 4.655 0 50 JJAA COc1ccc(CN2CCN(CCCOc3cc(C)ccc3C(C)C)CC2)c(OC)c1OC 22942793 UMUJOMVSRDSRDI-UHFFFAOYSA-N 456.627 4.731 0 50 JJAA O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 100155291 UPTORVXRSAUJCG-GOSISDBHSA-N 459.493 4.827 0 50 JJAA CC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)cc1 100721815 LDIQKLGDYAMPSG-LBNVMWSVSA-N 491.499 4.961 0 50 JJAA CSc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cnc4ccccc4n3)C2)cc1 225511334 MMZSYPPYPOPFST-XMMPIXPASA-N 460.584 4.892 0 50 JJAA COc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1OC 230009428 NPBGRLJUVXLFSL-HRFSGMKKSA-N 476.529 4.972 0 50 JJAA Cc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 825187927 JZLMEIDXXHLRGD-YZTMNEGYSA-N 486.609 4.926 0 50 JJAA O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)CC1 917147316 AYWLSLCEYWGWLX-RUZDIDTESA-N 487.531 4.706 0 50 JJAA CCn1c(O)nc2cc(C(=O)NCc3cccc(Oc4ccc5ccccc5c4)c3)ccc2c1=O 1875332251 NQANANXDFQMQKO-UHFFFAOYSA-N 465.509 4.998 0 50 JJAA C[C@H]1C(=O)Nc2cc(C(=O)N3CCc4sccc4[C@H]3c3ccc(Cl)cc3)ccc2N1C 1875334280 IOWZIQRFDAFIHS-RCDICMHDSA-N 451.979 4.966 0 50 JJAA O=C(CN1CCC(NC(=O)[C@@H](Cc2ccccc2)Cc2ccc(Cl)cc2)CC1)Nc1ccccc1 2325879855 KFOZGKJLSBKRMU-DEOSSOPVSA-N 490.047 4.961 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 730286 QOYLFMBBXFOASD-INIZCTEOSA-N 479.216 4.955 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(OC)cc4OC)c3n2)cc1 1003104 PCQPIMJOIQJSAN-UHFFFAOYSA-N 454.433 4.612 0 50 JJAA O=C(Nc1ccccc1C(=O)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccco1 1125352 KZNAOOOMHGPEFN-UHFFFAOYSA-N 475.522 4.863 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@H](C)c4ccc(OC)c(OC)c4)c3n2)cc1 2363595 AZTZPGXGDJVPQG-CQSZACIVSA-N 482.487 4.851 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cccc(Cl)c2Cl)cc1 2886393 XSAOKYSNRTWMMP-UHFFFAOYSA-N 455.407 4.756 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3OCC)o2)sc(C(C)=O)c1C 2890517 XEFRYNKHSXPGFB-UHFFFAOYSA-N 489.575 4.615 0 50 JJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc(Br)c1 2982562 MUTKSFVGQBTZOS-UHFFFAOYSA-N 454.349 4.828 0 50 JJAA Cc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NC[C@@H]3OCCc4ccccc43)c12 12509890 QHTBBHRYONEXMD-QFIPXVFZSA-N 470.598 4.924 0 50 JJAA Cn1cnnc1Sc1ccc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)o1 12750624 KPWVQJLIABSJGL-OAHLLOKOSA-N 450.486 4.673 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(F)cc2)cc1 13688727 JVFUYBRHWGAEEO-QHCPKHFHSA-N 495.551 4.547 0 50 JJAA NC(=O)COc1ccc(/C=C2\Sc3nnc(C(F)F)n3N=C2c2ccc(Cl)cc2Cl)cc1 13959402 YDLNLBRBCQGLQP-CHHVJCJISA-N 496.326 4.786 0 50 JJAA CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14732241 BVJRMENTUGXLJT-UHFFFAOYSA-N 466.585 4.760 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc4ccccc4o3)CC2)N(C)C(=O)C2CC2)c1 14976062 UKRCMPXQAZOAPL-XMMPIXPASA-N 460.574 4.773 0 50 JJAA Fc1cccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1F 14981793 JWNBCDJDBJWTPY-UHFFFAOYSA-N 465.544 4.798 0 50 JJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 15686156 SKZRJAPNZCEAIX-UHFFFAOYSA-N 459.011 4.620 0 50 JJAA CCOc1ccc(N(CC(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 16156458 JJTKOXWFCSVBFS-UHFFFAOYSA-N 498.670 4.639 0 50 JJAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CN(C)[C@@H](C)c1ccco1 20449837 SWIIFDWYAJMBNV-INIZCTEOSA-N 466.563 4.967 0 50 JJAA CCOc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 170612635 YMQKLZFHVVIFBO-JOCHJYFZSA-N 469.588 4.510 0 50 JJAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 226907093 CLFLKKAXZPKSEK-RBZQAINGSA-N 478.932 4.804 0 50 JJAA Cc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 229838077 MAKFQGKYCITQLO-QLVXXPONSA-N 458.602 4.992 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)N(C)Cc2ccccn2)c1 299767672 MVFHJMUVHQWHLQ-SANMLTNESA-N 460.622 4.631 0 50 JJAA CCOc1cc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)ccc1OC(=O)CC 684316 YRJXECMRTDZPGB-XMMPIXPASA-N 494.573 4.809 0 50 JJAA Nc1ccc(C(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)c3ccc(N)cc3)c2)cc1 754488 PPWCZJSLNZXLMH-UHFFFAOYSA-N 462.403 4.592 0 50 JJAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1219440 HRMQGFVCLRJTAB-UHFFFAOYSA-N 493.368 4.614 0 50 JJAA Cc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1220758 WOZBEKABEQNEES-UHFFFAOYSA-N 459.365 4.592 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc2c1CCCC2 1946560 WEQZQMNGHQELBA-UHFFFAOYSA-N 476.348 4.925 0 50 JJAA COc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2979472 UAAKMZJHVLJNJA-UHFFFAOYSA-N 498.670 4.557 0 50 JJAA CCOC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2)c(C(=O)OCC)c1C 4290198 JCZFJUYAEMRIPL-UHFFFAOYSA-N 453.944 4.861 0 50 JJAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)ccc1F 11871855 VZTBDAMHKODAEZ-MHZLTWQESA-N 482.619 4.971 0 50 JJAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cc(C3CC3)nc3ccccc13)CC2 14531383 GHRIZCZAVLHXML-UHFFFAOYSA-N 486.494 4.636 0 50 JJAA c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(CC3CCCCC3)CC2)cc1 14963102 IWTIVQBJELBIMX-UHFFFAOYSA-N 483.726 4.510 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CCn2c(C)nc4ccccc42)CC3)cc1Cl 15006257 NDMNFCKHOQZTHC-LJQANCHMSA-N 480.996 4.664 0 50 JJAA Cc1ccc(NC(=O)CSc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1 16247272 CHRFPEKZUILNAC-UHFFFAOYSA-N 453.010 4.977 0 50 JJAA CCOc1cc([C@@H]2CC(=O)Nc3cc(OC)c(OC)cc32)ccc1OC(=O)c1ccc(OC)cc1 20175860 UDXXCPHOICRGTD-IBGZPJMESA-N 477.513 4.804 0 50 JJAA O=C(Nc1ccccc1)Nc1cccc(CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 116643052 WPQGZHAFNIZDIR-NRFANRHFSA-N 471.561 4.891 0 50 JJAA CN(C(=O)[C@@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc(F)cc1 216292960 UDWWQWGTNMMHCW-MAUFJKMRSA-N 495.976 4.951 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239135311 LAVVQTJTFVXUHC-DEGRCIOYSA-N 453.325 4.803 0 50 JJAA CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 334160708 KRBXLHWQAKBPLS-LOSJGSFVSA-N 452.558 4.839 0 50 JJAA Cc1cccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](C(F)(F)F)n3nccc32)c1 1875306805 PKZUKUCXNFCQMG-ZRBLBEILSA-N 468.523 4.947 0 50 JJAA O=C(c1cc2c(C(F)(F)F)cc(O)nc2o1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1 1875352657 ONZQYTAZAUYHSR-UHFFFAOYSA-N 477.527 4.917 0 50 JJAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1Sc1ccccc1 666010 HNCCFPFJNIJEDO-UHFFFAOYSA-N 468.600 4.640 0 50 JJAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Br)c1 676561 XXBQCZYMMUFTLS-UHFFFAOYSA-N 495.439 4.594 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)OC)c1C 871544 VLSOVKGVKDAAHL-UHFFFAOYSA-N 473.378 4.649 0 50 JJAA CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1Cl 1137182 QPRWTFQBSDSCCA-MXXWWZHRSA-N 457.913 4.913 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccc(Cl)cc2)cc1 2848244 PARTZBJBAZCJMT-UHFFFAOYSA-N 468.966 4.988 0 50 JJAA Cn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1 2886108 DMUHAWSGPAWWQQ-UHFFFAOYSA-N 459.597 4.728 0 50 JJAA Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2-c2ccccc2)cc1 9291000 LYMIRBFGZGIFET-UHFFFAOYSA-N 469.614 4.684 0 50 JJAA COc1cc(C[C@]2(CCC(=O)NC(C)(C)C34CC5CC(CC(C5)C3)C4)CCC(=O)N2)ccc1F 11782569 FQDCQVNMHBGUQE-BSGPVTAHSA-N 470.629 4.917 0 50 JJAA COC(=O)c1cc(CNC(=O)c2c(-c3ccccc3)noc2C)cc(NC(=O)c2cccs2)c1 11910653 YFHDPDWOAYSTRB-UHFFFAOYSA-N 475.526 4.680 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)COc2ccc(Cl)cc2)C1 14883700 HZSKGNYVFGAPBG-IBGZPJMESA-N 469.010 4.911 0 50 JJAA COc1cc(NC(=O)[C@@H](C)Oc2ccccc2)c(OC)cc1NC(=O)[C@H](C)Oc1ccccc1 18188222 PTIDLWFSERJJNM-HDICACEKSA-N 464.518 4.516 0 50 JJAA COc1ccc(CCC(=O)NCCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1OC 20452764 CPQURHRPCJQQDV-MHZLTWQESA-N 478.564 4.528 0 50 JJAA Cn1nc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 20616673 HAEXZXGGBQEKNH-UHFFFAOYSA-N 456.346 4.962 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1cccc(F)c1F)CC3 20777161 QXCQQSAGWIIUNZ-SFHVURJKSA-N 463.553 4.723 0 50 JJAA CC(=O)OC[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612503 SZFAWVIPSFYGQF-NNAMLATCSA-N 460.611 4.992 0 50 JJAA CCOC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2C[C@@H](O)[C@]2(C)[C@H]([C@@H](C)CCC(=O)OC)CC[C@H]12 254509587 KIRFLCKWEBLZMD-SJRKESNOSA-N 494.669 4.718 0 50 JJAA Cc1c(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)nnn1-c1ccc(F)c(F)c1 904490027 HMHHXZXPQLACNQ-UHFFFAOYSA-N 469.455 4.969 0 50 JJAA c1ccc2[nH]c([C@@H]3CCCN(c4ccnc(N5CCC[C@@H](c6nc7ccccc7[nH]6)C5)n4)C3)nc2c1 1336656233 URWYWJUDIQBQPB-WOJBJXKFSA-N 478.604 4.997 0 50 JJAA C[C@@H](CCC(=O)NC[C@@H]1CCCO1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525682 WPOPXDVTRVDMCA-AFEVCRKDSA-N 475.714 4.689 0 50 JJAA Cc1cccc(-n2cnc3cc(C(=O)N4CCC5(CC4)C[C@H](N)c4ccccc4O5)ccc32)c1 2325850362 VVGVEQLNMHZYBA-QHCPKHFHSA-N 452.558 4.791 0 50 JJAA CCOC(=O)c1c(C(F)(F)F)csc1NC(=O)N[C@H]1CCOc2cc(OC)cc(OC)c21 2325862261 OAGIVRDLJZLUKO-LBPRGKRZSA-N 474.457 4.606 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(O)c1)Nc1ccc(Br)cc1-2 683731 PZOUIVHAIOQGSD-QGZVFWFLSA-N 461.341 4.630 0 50 JJAA CCc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1112447 LPLXYCYQMVUUQZ-UHFFFAOYSA-N 458.967 4.745 0 50 JJAA Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2Cl)cc1 1142617 ZXKGMCSRQAIIEG-LPYMAVHISA-N 493.922 4.898 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1187190 UIPMLISLXWEGBY-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA CCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)cc4)cc3C2=O)cc1 2078026 ABJQRHPPGNSPOV-UHFFFAOYSA-N 499.519 4.792 0 50 JJAA Cc1cc(C)cc(-n2c(SCC(=O)N3CCCCCC3)nc3c([nH]c4ccccc43)c2=O)c1 2720693 XXJMZUWTIJTVJH-UHFFFAOYSA-N 460.603 4.979 0 50 JJAA Cc1cccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 2871883 KHSBUFBFATYQPE-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc3ccccc3c2)CC1)N(C)C(=O)Cn1cccn1 11782372 BIOHWUHDANUQAR-GDLZYMKVSA-N 494.639 4.967 0 50 JJAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)C1CCCCC1 11910295 HAYTXZCTYPQABJ-GOSISDBHSA-N 468.545 4.754 0 50 JJAA Cc1ccccc1[C@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)C1 11971681 UQXGXABDVABQNA-KCWXNJEJSA-N 476.592 4.870 0 50 JJAA COC(=O)c1cc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)cc(NC(=O)c2ccncc2)c1 12047786 AJECPPFNAAEIKA-UHFFFAOYSA-N 492.535 4.695 0 50 JJAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3ccc4c(c3)Cc3ccccc3-4)CC2)C1=O 14746292 KMBRNQSSBUPYOG-UHFFFAOYSA-N 495.623 4.703 0 50 JJAA CCOc1ccccc1N1CCN(C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)CC1 14888983 RRPUTGLIVJKACN-UHFFFAOYSA-N 485.632 4.524 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15008738 DQBACRCIRSBSFV-YCRPNKLZSA-N 473.019 4.769 0 50 JJAA CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15721349 JYEVQYFWINBXJU-JOCHJYFZSA-N 468.550 4.673 0 50 JJAA biogenic,in-vitro CCn1cc(-c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2CC)cn1 20215387 RWHIQLWRQCUBJS-UHFFFAOYSA-N 459.790 4.872 0 50 JJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccccc3OC)C2)cc1OC 242389550 ZYFWHSQLOWRYNC-NRFANRHFSA-N 466.559 4.561 0 50 JJAA Cn1ccc2cccc(C(=O)N(C)[C@H]3CC[C@@H](NC(=O)c4cc(F)cc5ccncc45)CC3)c21 1875326479 DWVRIHAVVMLPND-OYRHEFFESA-N 458.537 4.679 0 50 JJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(Br)cc2F)n1 2325863406 IJYRQQQKNGIECO-UHFFFAOYSA-N 479.103 4.833 0 50 JJAA Cc1cccc(C)c1NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 637976 BVYORAFEKRDBAS-UHFFFAOYSA-N 487.419 4.896 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)NCC1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1 652467 VXSNTTVAUQAGNA-UHFFFAOYSA-N 484.556 4.896 0 50 JJAA CCOc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 655277 KYTMJFZXJATPJR-QHCPKHFHSA-N 461.415 4.721 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 683437 RSTKDDDACUBZNK-UHFFFAOYSA-N 493.810 4.932 0 50 JJAA COc1ccc(O[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc3c(c2)OCO3)cc1 719110 HISWLMXAEWEGCX-FCHUYYIVSA-N 457.404 4.978 0 50 JJAA COc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1138891 MDIZMVOQTCNAFE-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 1171106 WVSJDZLXJVDOJU-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CC(=O)N1CCc2c(sc3nc(SCC(C)C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1 8592296 BOUMVLTVHXADJW-UHFFFAOYSA-N 466.003 4.892 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(Cl)c2)cc1 9291041 JCPBAGMVQPJBEQ-UHFFFAOYSA-N 492.992 4.980 0 50 JJAA COc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1 11790694 YZOPXCKIOURDSI-UHFFFAOYSA-N 477.580 4.667 0 50 JJAA CN(Cc1cccc(OCC[C@@H]2CCCCN2C(=O)Cn2cccn2)c1)Cc1cccc2cccnc12 11978252 LZWGPSNSVGZSFI-MHZLTWQESA-N 497.643 4.914 0 50 JJAA COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)c1cncs1 12149409 ZJMGYKCFTYIUGX-UHFFFAOYSA-N 467.572 4.827 0 50 JJAA Cc1cc(C(=O)N2CCCC[C@H]2CCOc2ccc(CN(C)Cc3cccs3)cc2)n(C)n1 12279803 XJFWXESSSVNBTJ-QFIPXVFZSA-N 466.651 4.886 0 50 JJAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](NCc1nc(-c3ccccc3)cs1)CC2 14531711 LSLLJNRZNZWWPB-NRFANRHFSA-N 477.678 4.936 0 50 JJAA COc1ccccc1-c1nc2cc(F)ccc2cc1CN(C[C@@H]1CCCO1)C(=O)Cn1ccc(C)n1 14984703 HDNZNIIVXHDKFA-QHCPKHFHSA-N 488.563 4.762 0 50 JJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 14987993 RFNVOYMDASAHPC-NOZRDPDXSA-N 492.616 4.813 0 50 JJAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 14993205 QNNRVMJXNAZWTR-UHFFFAOYSA-N 467.504 4.685 0 50 JJAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16448370 HKBJVSAJTQPZPK-GOSISDBHSA-N 454.523 4.657 0 50 JJAA Cc1cccc(CN[C@H]2CCc3c(sc4ncn([C@H](C)c5csc(C)n5)c(=O)c34)C2)c1 19742467 YIGOGRXSHGFDGZ-QAPCUYQASA-N 450.633 4.788 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 19745006 MQYRNCQSSTZIHL-MHZLTWQESA-N 476.690 4.803 0 50 JJAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cnsn2)cc1)Cc1cccs1 20255572 OSASYMNLXMKFIY-LJQANCHMSA-N 456.637 4.695 0 50 JJAA CCOC(=O)c1c[nH]c2c(C(=O)c3ccccc3)c3nc(C)n(-c4ccccc4)c3cc2c1=O 22023381 ZQDFQMRAIKLRAX-UHFFFAOYSA-N 451.482 4.583 0 50 JJAA CN(CCCN1C(=O)[C@H](Oc2ccc(F)cc2Cl)[C@H]1c1cscn1)Cc1ccccc1 230077579 GDVNHVCDJAZRPM-FGZHOGPDSA-N 459.974 4.789 0 50 JJAA CC(C)N(C)Cc1cc(O[C@H]2CCN(c3nc(C(F)(F)F)c(Br)s3)C2)ccn1 856534694 ATCHUFATXRDNAB-AWEZNQCLSA-N 479.366 4.817 0 50 JJAA Cc1[nH]nc2ncc(C(=O)N3CCO[C@@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)cc12 1467375098 DGQRWSSGWJHSNP-MRXNPFEDSA-N 458.362 4.518 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1126969 DEAZZLXGFAPNMS-UHFFFAOYSA-N 485.993 4.749 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 1131734 GRKARGPEFWJSER-MRXNPFEDSA-N 472.014 4.790 0 50 JJAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C 1174471 RSMARVWOFLMHED-UHFFFAOYSA-N 465.966 4.826 0 50 JJAA O=c1/c(=C\c2cc(Br)ccc2OCc2ccccc2)sc2nc3ccccc3n12 2188174 BOTTYDFDQNENRV-FYJGNVAPSA-N 463.356 4.798 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2Br)nc2sc(C)c(C)c2c1=O 2368416 JYNDSRXSKNMZKI-UHFFFAOYSA-N 452.399 4.588 0 50 JJAA CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 2842004 BKCBALKPCGFSGA-OAQYLSRUSA-N 489.594 4.530 0 50 JJAA CC(=O)Nc1cc(C(=O)N(C)Cc2nc3c(s2)CCCC3)c2c(c1)nc(C)n2Cc1ccccc1 11911024 GULYOJUKBVZGSB-UHFFFAOYSA-N 487.629 4.959 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@@H]3c3nccs3)c21 12151989 DELPLFSUAMNORU-OAQYLSRUSA-N 481.622 4.635 0 50 JJAA Cc1nc([C@H](C)NC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c(C)s1 12429967 DMFQYRQSXUSKBA-KRWDZBQOSA-N 450.608 4.689 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14539957 IWCWOEGZEBSAGO-UHFFFAOYSA-N 490.629 4.638 0 50 JJAA CCCCCCC(=O)N[C@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl 19892552 YXZHAQLCOVPELD-MRXNPFEDSA-N 470.850 4.773 0 50 JJAA Cc1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1 251502417 XEIDHZMMUBWCJT-LCQQBMRFSA-N 486.564 4.522 0 50 JJAA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@H]2c3ccccc3C=NN12 253487310 ILSFKDYQNWXPHW-DNHJLFCISA-N 477.564 4.901 0 50 JJAA Cc1cc2cc[nH]c2cc1NC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288371 YOBFXTDTGHXBBI-KRWDZBQOSA-N 452.522 4.590 0 50 JJAA O=C(N[C@@H](CNC(=O)[C@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccc(F)cc12 1875361692 YZDLLZNXZXIHOE-RPBOFIJWSA-N 453.517 4.915 0 50 JJAA COc1ccc(NC(=O)c2cnc(-c3cnn(C)c3)s2)cc1OCc1ccc2ccccc2n1 1875387823 ZFOJRWBDMZHAHT-UHFFFAOYSA-N 471.542 4.932 0 50 JJAA O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1)N1CCCCCC1 826749 RSXYTKSAXLDNIO-UHFFFAOYSA-N 492.663 4.608 0 50 JJAA COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c1 1067848 BFGZJNJVTKOWCE-UHFFFAOYSA-N 459.877 4.545 0 50 JJAA Cc1cccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C 1070892 DQISNYCTFFIJLX-UHFFFAOYSA-N 477.992 4.937 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1076587 AOFGQCHHWPIHLB-UHFFFAOYSA-N 456.539 4.675 0 50 JJAA COC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc2c1CCCC2 1896171 QGDSSHZCNIJTCS-UHFFFAOYSA-N 473.645 4.946 0 50 JJAA O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 2562539 DLOGILOIJKBYKA-KRWDZBQOSA-N 477.385 4.917 0 50 JJAA in-vitro CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccccc1Cl 2921144 SUCKEZMXDLEVGP-UHFFFAOYSA-N 455.938 4.842 0 50 JJAA COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Br)cc3Cl)n2)cc1 6645362 RWTQHXFFWZLFFL-UHFFFAOYSA-N 453.749 4.627 0 50 JJAA Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc2-c2ccccc2O)c(C)c1 9235210 HCOMYRUWCSIMSH-UHFFFAOYSA-N 499.640 4.698 0 50 JJAA C[C@H](NC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1cnn(-c2ccccc2)c1 11782938 ZFWKGGVRIVKEDZ-LGGPFLRQSA-N 466.585 4.874 0 50 JJAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cccc(C(F)(F)F)c1)CC2 14534576 SCNBUVWNQQPSLG-UHFFFAOYSA-N 488.554 4.946 0 50 JJAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1nc3ccccc3s1)C2 14748578 LBMKHNKHVLQZSP-SFHVURJKSA-N 451.640 4.518 0 50 JJAA CN(Cc1nc2ccccc2s1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 14879129 SJMNKNVMCZSLBY-SANMLTNESA-N 496.032 4.938 0 50 JJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Br)cc1 15746812 CHWNWSRVHFJORN-XSFVSMFZSA-N 483.318 4.628 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1 18193346 LTOROPVWFMTUEM-UHFFFAOYSA-N 487.581 4.577 0 50 JJAA Cc1cc(N(C)C)ccc1-c1nc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)ccc2[nH]1 31976950 ADKLMOJIJGHCCD-UHFFFAOYSA-N 465.605 4.899 0 50 JJAA in-vitro CCNC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc2ccccc12 32558412 WJPICOIUIBBTDW-VWNXMTODSA-N 455.524 4.727 0 50 JJAA COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1OC 55307044 VBETXFULEVDXHI-JOCHJYFZSA-N 482.650 4.707 0 50 JJAA O=C(Nc1ccc(Cl)c(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1cc2ccccc2cc1O 100502300 DDXDNQUZYFPLPP-PCNTZYQVSA-N 458.901 4.763 0 50 JJAA COc1ccc(Cl)cc1C(=O)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753054 JHDPJHIIMOHUNQ-UHFFFAOYSA-N 489.801 4.854 0 50 JJAA O=C(c1cccc(Cn2cccn2)c1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 299758378 MGULGVHHRMRELN-RUZDIDTESA-N 482.584 4.584 0 50 JJAA COc1ccc([C@H](CC(=O)NCc2nc3ccc(F)cc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111850 SZGGSIKSFCWHPS-NRFANRHFSA-N 470.504 4.803 0 50 JJAA C[C@@H](c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1)N(C)Cc1cn(-c2ccccc2)nc1-c1cccs1 1875256392 MXYXUDRMYAFCLT-SFHVURJKSA-N 482.617 4.557 0 50 JJAA C[C@@H](NC(=O)C[C@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cc1Br 2325876883 DEEGWONVFZCIEZ-OCCSQVGLSA-N 469.173 4.722 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)cc1 628282 STSPJINZEXYLAJ-UHFFFAOYSA-N 485.709 4.526 0 50 JJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3n2)cc1 1003121 UXHBSJZOBHBODI-UHFFFAOYSA-N 465.479 4.744 0 50 JJAA COc1ccc(-c2nc(SCc3ccccc3)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1 1108856 KZTSRFZLSOLSOL-UHFFFAOYSA-N 451.573 4.791 0 50 JJAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)cc1 1172421 HEVMVAYCONNMIS-OAHLLOKOSA-N 492.325 4.986 0 50 JJAA CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 2860239 IQGQTKNXRCMQRE-LJQANCHMSA-N 492.622 4.911 0 50 JJAA O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)Oc2cccc3cccnc23)c1 2905790 QGNFEBONORYALI-UHFFFAOYSA-N 456.479 4.770 0 50 JJAA CCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1 2985304 GSLBETONNNAWIQ-UHFFFAOYSA-N 459.575 4.953 0 50 JJAA CCCCOc1ccccc1NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1 3626648 HXVDKRWHKVAATO-UHFFFAOYSA-N 475.524 4.876 0 50 JJAA Cc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 8454520 FCRBVKJORVQXBN-FXWJCSGXSA-N 485.628 4.850 0 50 JJAA Cc1ccccc1[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)C1 11971665 UQXGXABDVABQNA-LGGPFLRQSA-N 476.592 4.870 0 50 JJAA COc1cccc(-c2cc(C(=O)N[C@H](C)[C@@H]3CCCO3)c3cc(Br)ccc3n2)c1 12383321 GCWVHTQEVJGZDT-PEBXRYMYSA-N 455.352 4.970 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@@H](C)O)c4)cc3N2)cc1 12383753 KSSIZNGUZFKRCJ-MJWYBRSISA-N 460.456 4.858 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 14532360 QPCWFXPIGLCZCH-JXMROGBWSA-N 461.606 4.663 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3Cc4ccccc4C3)cc12 14538795 FQFSAYLIZKVUHM-JTSKRJEESA-N 490.604 4.566 0 50 JJAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O)N1CCCCC1 14986865 DUAYODPVVOHBOT-HSZRJFAPSA-N 475.633 4.999 0 50 JJAA O=C(CC1CCCC1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20450398 TVWHVLQJTWPFTD-NDEPHWFRSA-N 490.692 4.597 0 50 JJAA Cc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 100755350 QUUZXBPGUMCVEI-RZUBCFFCSA-N 471.948 4.752 0 50 JJAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N(Cc1ccccc1)c1ccccc1 101466221 IJFLTCOGBKFTSX-ANNXKOCPSA-N 478.592 4.862 0 50 JJAA CC(C)OC(=O)[C@@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F 114705408 MIILDBHEJQLACD-QVRUCNGISA-N 453.300 4.878 0 50 JJAA in-vitro COCCn1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21 225429125 MMKFPFAKOUNXJZ-SUDJESIBSA-N 461.650 4.642 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)c1C 239347091 MCBVFJMJMFXKJF-HAGYDGCBSA-N 491.385 4.876 0 50 JJAA CC(C)(C)OC(=O)N[C@H]1CCc2ncc(NC(=O)NC[C@@H](O)c3ccc(Cl)c(Cl)c3)cc2C1 1875326338 GYPZFIPUCIBGSC-MGPUTAFESA-N 495.407 4.626 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2C)c(C)c1 1050633 KEKGFFUDPFCVGI-UHFFFAOYSA-N 491.613 4.901 0 50 JJAA Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2)n1C 1128779 DYFCZKCGDYESGY-CQSZACIVSA-N 461.385 4.757 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 1160575 KWVXRCWCOHMJLR-UHFFFAOYSA-N 476.957 4.626 0 50 JJAA Cc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1C 1197127 OKWBDKANJASRAQ-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 4120350 GAFZFPRMPJVUJH-UHFFFAOYSA-N 466.379 4.913 0 50 JJAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc2c(c1)OCO2 6460755 NAFYCSNJLBJRKA-UHFFFAOYSA-N 450.907 4.739 0 50 JJAA aggregator COc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1 8856788 MGWIPIOSKPOHKN-UHFFFAOYSA-N 480.878 4.502 0 50 JJAA C[C@H](c1nccs1)N(C)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11910441 KSYIFCXDYZJYNL-DNOBIOAJSA-N 473.598 4.579 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(CC(C)C)[nH]n1)CC2 11911619 PQQYCXFBDRKGMU-SXOMAYOGSA-N 492.689 4.632 0 50 JJAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cc3ncccn3n2)cc1)Cc1cccs1 12279621 HNKFHUHXOFICNZ-JOCHJYFZSA-N 489.645 4.887 0 50 JJAA O=C(NCc1ccco1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 13130995 CXYCCXJOVBCIBB-HOTGVXAUSA-N 469.261 4.829 0 50 JJAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3c[nH]c4ccccc34)CC2)C1=O 14537170 UHQXCSHXTMGKAQ-UHFFFAOYSA-N 458.606 4.665 0 50 JJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCCCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 20352640 GTYROFSDIAKYLM-QZTJIDSGSA-N 481.420 4.858 0 50 JJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1OC 22017540 ZARFRRIDACZFIE-BWKNWUBXSA-N 475.614 4.961 0 50 JJAA COc1ccc(CCN(C(=S)Nc2ccccc2)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 95364947 FQIPTNSMJZSFSN-HSZRJFAPSA-N 494.016 4.922 0 50 JJAA O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccccc1C(=O)O 334161218 WOOBSJVQRLUYDL-UHFFFAOYSA-N 483.553 4.651 0 50 JJAA O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 728477997 LTAAYPAHHUZOEZ-IBGZPJMESA-N 475.504 4.632 0 50 JJAA O=C(N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1)C12CC3CC(CC(C3)C1)C2 813312520 BNNPVKYSSLSUQW-UHFFFAOYSA-N 453.590 4.557 0 50 JJAA O=C(Nc1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1)c1ccc2nc[nH]c2c1 1337686013 IEMDBASAVNUJLQ-IBGZPJMESA-N 464.529 4.711 0 50 JJAA COc1ccccc1NCc1nnc(SCC(=O)Nc2cccc(C)c2)n1-c1ccccc1 689360 IGIDEAHMESIJQU-UHFFFAOYSA-N 459.575 4.927 0 50 JJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C(N)=O 2082037 NRGBLTIJACUOLR-UHFFFAOYSA-N 473.378 4.825 0 50 JJAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 3105136 JUQZSYHJCJTJGN-FQEVSTJZSA-N 452.576 4.676 0 50 JJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 13402520 IAXLNDLIOVTHQA-FQEVSTJZSA-N 477.582 4.956 0 50 JJAA CCOc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)cc1 14537483 GAYCFGZVDOWGJB-UHFFFAOYSA-N 498.627 4.522 0 50 JJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(C)Cc1cnn(CC)c1C 20214008 YZBBSPICXHJDEH-UHFFFAOYSA-N 456.637 4.869 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 239287499 CWWKVNPKUFVXGT-VSKRKVRLSA-N 479.330 4.509 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4C)c3)n2C)cc1 624513 QUWFDXPXVLLKJX-UHFFFAOYSA-N 499.596 4.976 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(NC(C)=O)c4)c3n2)cc1 1003201 UYQPGZVMCCHBQS-UHFFFAOYSA-N 451.433 4.553 0 50 JJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccc(Cl)cc2)cc1 1120989 RIBMQZTXHFGCAE-UHFFFAOYSA-N 477.977 4.726 0 50 JJAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 2841107 LNMLZZRHSVEGTN-LJQANCHMSA-N 465.623 4.753 0 50 JJAA COc1cc(OC)c(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)cc1Cl 2862134 AMNBPFIAKKAFJR-UHFFFAOYSA-N 493.010 4.511 0 50 JJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1 9669121 YKCMQPWAXKVXCW-UHFFFAOYSA-N 457.574 4.997 0 50 JJAA Cc1ccsc1[C@@H]1Cc2c(C(=O)N(C)Cc3nccn3C)c(=O)cc(C)n2-c2ccccc2S1 11789966 NHODDVVFJDVDTH-QFIPXVFZSA-N 490.654 4.911 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)NCc2nc(-c3cccc(NC(=O)c4cc(C)oc4C)c3)oc2C)n1 12039285 KULNMQVTXSDXEQ-QGZVFWFLSA-N 475.549 4.803 0 50 JJAA COc1ccc2cc([C@@H](C)NC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC(C)C)c3=O)ccc2c1 12199677 YYRUXAKEILJWHX-HXUWFJFHSA-N 497.595 4.688 0 50 JJAA CCC(CC)C(=O)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 12212970 VBCFUQAXLSHALK-RUZDIDTESA-N 465.638 4.504 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(C[C@@H]1CC=CCC1)CC2 14537567 DGLXHOKHFYVWSG-HSZRJFAPSA-N 475.633 4.831 0 50 JJAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n3C[C@H]2CCCO2)o1 14749702 PGIKKNYOKHTHSD-OXJNMPFZSA-N 482.581 4.754 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC/C=C/C(C)C)cnc2n1CCc1ccccc1 14753833 CHPNSCPASAJGNC-QQUYBBDPSA-N 490.604 4.665 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCc3cc4ccccc4[nH]3)CC2)cc1 14880403 UPWOVARTUDUYPJ-UHFFFAOYSA-N 482.584 4.585 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3c(C)nn(C)c3Cl)CC2)N(C)C(=O)c2ccco2)c1 14983753 ZYLJPWJUKDRHJJ-QHCPKHFHSA-N 485.028 4.579 0 50 JJAA O=C(NCc1cccc(Cn2ccnc2)c1)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 239636965 BHVABILMQDGFSD-SDUSCBPUSA-N 477.008 4.675 0 50 JJAA C[C@H](CNC(=O)[C@H]1CCCN(c2nc3ccccc3s2)C1)n1cc(-c2ccc3cnccc3c2)nn1 1875360425 ACJSJGGBKZHYOO-GCJKJVERSA-N 497.628 4.697 0 50 JJAA Cc1cc(C(=O)NCc2cn(-c3ccc(F)cc3)nc2C)c2c(C)nn(-c3ccccc3)c2n1 2325853516 RWGAGCOSRVDXKD-UHFFFAOYSA-N 454.509 4.601 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Cl)cc(Br)c1OC 684762 HOKVTYFKWIISOZ-QGZVFWFLSA-N 481.799 4.604 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3sc(C)c(C)c3c2=O)cc1 944681 IDJDUMATVLPVJR-UHFFFAOYSA-N 495.582 4.532 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1 1058601 QVFSQFGVVQGFBJ-UHFFFAOYSA-N 464.465 4.791 0 50 JJAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1 2896053 PNKZGBHCQPUURD-ZQFKLAOWSA-N 474.354 4.989 0 50 JJAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccccc2C)cc1 2985275 RACUSKYJODAEMN-UHFFFAOYSA-N 468.644 4.548 0 50 JJAA Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)o2)c1 9261359 BDCRSNOKGNIVMK-UHFFFAOYSA-N 479.343 4.997 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2F)cc1 9907121 IGUUNCXGOVTFMR-VWLOTQADSA-N 485.519 4.932 0 50 JJAA CC[C@@]1(C2CCN(Cc3ccccc3C(F)(F)F)CC2)NC(=O)N(CCc2scnc2C)C1=O 12190557 BSXHFCYNNDBECA-QHCPKHFHSA-N 494.583 4.626 0 50 JJAA COc1cc(/C=C/CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)ccc1O 12212501 UQDPYIVWSCETHA-KSYRPNBMSA-N 488.584 4.541 0 50 JJAA O=C(Nc1ccc(Br)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 13882261 WFGLQUCOMORGAN-NFAYLAGKSA-N 480.204 4.737 0 50 JJAA O=C(NC1CCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2c[nH]c3ccccc23)C1 14539963 HYPYEVFAHKEEQL-XZOQPEGZSA-N 484.644 4.792 0 50 JJAA COc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c2ccccc2)cc1 16216187 SZKJQAFLGCAOTD-CMTIAEDTSA-N 495.531 4.932 0 50 JJAA O=C(CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)Nc1nccs1 19808673 BOZVFYIFYXESIF-UHFFFAOYSA-N 457.968 4.687 0 50 JJAA Fc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1F 55100432 LOYQQRPVSLIQRU-UHFFFAOYSA-N 465.544 4.798 0 50 JJAA CCOc1ccc(-n2c(CN3CCN(c4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc1 55545137 FJBJDWBXAZOGFK-UHFFFAOYSA-N 474.992 4.760 0 50 JJAA O=C1[C@@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@]5(Cl)[C@@]3(Cl)[C@@]1(Cl)[C@@]5(Cl)[C@]24Cl 245205028 LHHGDZSESBACKH-JBVQCLMNSA-N 490.639 4.618 0 50 JJAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)[C@H](O)C1 498051047 DNXLRHFJZXIHDW-SIKLNZKXSA-N 491.592 4.548 0 50 JJAA COc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3F)C2(C)C)c(NC(=O)C(C)(C)C)c1 1875354874 RQUYONMEJSGIMY-GOSISDBHSA-N 462.587 4.776 0 50 JJAA COc1cc(OC)c(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1Br 1152611 XFPHFQZVSWNCAJ-MFOYZWKCSA-N 450.310 4.716 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1218810 OACSXWHHXRJTJB-INIZCTEOSA-N 479.216 4.955 0 50 JJAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)s1 2857184 XUKOPEPLIBUTRI-UHFFFAOYSA-N 469.514 4.565 0 50 JJAA CCCCn1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cn1 2881935 VHBZVIBWLAGYFV-BEFAXECRSA-N 476.459 4.521 0 50 JJAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)CC1 9731829 PINVECCUNJYJJD-BGYRXZFFSA-N 487.088 5.000 0 50 JJAA O=C1c2ccccc2C(=O)N1c1ccc(-c2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3[nH]2)cc1 9781971 FIYVHOUEURBKFE-UHFFFAOYSA-N 484.471 4.831 0 50 JJAA Cc1ccccc1Cc1c(C(=O)N(C)[C@H](C)c2nccs2)c(=O)cc(C)n1Cc1ccccn1 11785549 CGLYITMSLZBHLQ-HXUWFJFHSA-N 472.614 4.789 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 11968719 WEKOLDYXSFIGNK-SFHVURJKSA-N 460.525 4.629 0 50 JJAA Cc1ccccc1N1CCN(C(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)CC1 12056982 MWTCTYITSQLIHS-HKBQPEDESA-N 481.640 4.982 0 50 JJAA CC1(C)C[C@H](C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)CCO1 12156162 SEENYGAAJXWQQT-GOSISDBHSA-N 460.619 4.900 0 50 JJAA Fc1ccc(CSc2nnc(C3CCN(Cc4cccnc4)CC3)n2C[C@H]2CCCO2)cc1 12247127 IIEODVKUYIYMSS-HSZRJFAPSA-N 467.614 4.663 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1 14997034 PFGJNDQLBFCGNG-NRFANRHFSA-N 476.602 4.540 0 50 JJAA CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc(C)cc3)CC2=O)cc1 15014151 WTUHMDZQYMGHGL-DEOSSOPVSA-N 499.611 4.553 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@@H]45)c3n2)cc1 15319706 NFAWVCDHKYVBKD-UTKZUKDTSA-N 488.510 4.845 0 50 JJAA COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 105311225 ZBYJZCKAAWONOE-PVFTVIPPSA-N 475.970 4.646 0 50 JJAA CCn1c(S)nc2cc(C(=O)N(C)CCCCCc3cc(-c4ccccc4)n[nH]3)ccc2c1=O 113236520 NTTKHQIVSILKFF-UHFFFAOYSA-N 475.618 4.580 0 50 JJAA Cc1cc(O)nc2cc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)ccc12 263586073 PPQOPTXWFITDMW-QFIPXVFZSA-N 474.561 4.815 0 50 JJAA biogenic Cc1cc2oc(=O)cc(COC(=O)[C@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)c2cc1C(C)C 726209846 ZGKKNAQZTDXJCM-IBGZPJMESA-N 487.556 4.697 0 50 JJAA Cc1ccc(-c2nnc([C@H](C)N3CC[C@H](c4ccccc4)[C@H](NC(=O)C(F)(F)F)C3)o2)cc1C 1473656538 NHWSOGCXBRKPHH-IOMROCGXSA-N 472.511 4.951 0 50 JJAA C[C@@H](Nc1ncc(C(=O)N2CCC(C(=O)NCCc3cccs3)CC2)cc1Cl)c1cccnc1 1875252724 IDBGKOKPASGVHU-QGZVFWFLSA-N 498.052 4.576 0 50 JJAA CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1c(F)ccc(C)c1F)c1cccc(Br)c1 2325862180 LWIQSZZFYIMEBM-PXNSSMCTSA-N 451.311 4.577 0 50 JJAA CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 687668 JOKHSISXCVFUHB-UHFFFAOYSA-N 491.038 4.902 0 50 JJAA Cc1nn(C)c(C)c1NC(=O)CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1 1125565 BGPLTQNCAPWVLU-UHFFFAOYSA-N 497.422 4.778 0 50 JJAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)ccc1OC(C)=O 2963421 CSVJJPDDJVRODZ-STZFKDTASA-N 464.905 4.684 0 50 JJAA CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1 2970568 SIFVFFOQUAOJCO-UHFFFAOYSA-N 451.573 4.636 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 3123269 ONMGYGXYKLYHSF-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA Cc1cc(C)n(CCC(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)n1 12152580 LRTDQGRDJDMFCV-UHFFFAOYSA-N 492.624 4.569 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O 12453327 UEGWGACNPGXMLD-UHFFFAOYSA-N 475.511 4.585 0 50 JJAA CCc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)o1 14536593 ZXSWUVQJSNNYSZ-UHFFFAOYSA-N 467.591 4.927 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)NCc2ccccc2)cc1 16115151 MAEDSMSDGAUVFN-PXLXIMEGSA-N 465.347 4.545 0 50 JJAA Cc1nc(C(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCOCC2)cs1 20109916 JCQXHBHUUFXFBL-UHFFFAOYSA-N 482.993 4.925 0 50 JJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21 20605575 HRCLDFUBEAMEFN-UHFFFAOYSA-N 461.412 4.778 0 50 JJAA CCc1cccc2c(C3CCN(C(=O)c4sc(-c5c(C)c(C)nn(C)c5=O)nc4C)CC3)c[nH]c12 195590969 GANBWVPLZBOIMM-UHFFFAOYSA-N 489.645 4.893 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 229987181 QJBDARGNEBVBEL-ISJGIBHGSA-N 458.514 4.535 0 50 JJAA O=S(=O)(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1116536 NYVUHLQYZLHABS-UHFFFAOYSA-N 456.520 4.581 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(Cl)c(Cl)c1 1144750 ONLRZIGADLSICB-UHFFFAOYSA-N 479.385 4.532 0 50 JJAA CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC)cc2)cc1 1156140 KEIWCOFCRXLSEL-UHFFFAOYSA-N 450.520 4.582 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccc2ccccc12 1169155 GGZCPDJNVFQUDI-UHFFFAOYSA-N 460.555 4.824 0 50 JJAA CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OCc1ccc(Cl)cc1 1206747 GGDBZNBSGLCMDP-UHFFFAOYSA-N 483.742 4.810 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3626843 LHYDSNDOMCHGFS-ITYLOYPMSA-N 483.568 4.623 0 50 JJAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCn2ccnc2)o1 6250832 OEJVPCLAQKCMJY-UHFFFAOYSA-N 456.955 4.835 0 50 JJAA COc1ccc([C@@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2CCC2=CCCCC2)cc1OC 8583245 LNXHBLCQHKUVHR-UYSSGXRJSA-N 454.611 4.885 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(C(=O)Cn2nccc2C)C3)s1 11975722 SRYQOYYXQDTTPZ-JOCHJYFZSA-N 481.618 4.598 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 12051982 UROLGCIPUSSNGI-HSZRJFAPSA-N 486.513 4.949 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NC[C@H]3CC=CCC3)cnc2n1CCc1ccc(OC)cc1 14741249 ANIQVOLFLLRKCZ-FQEVSTJZSA-N 476.577 4.801 0 50 JJAA CC(C)c1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1 14993856 MBFONJLAZUGEFV-UHFFFAOYSA-N 486.645 4.909 0 50 JJAA CCCO[C@H]1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 19792404 HQGCTEZAKVLLAW-MHZLTWQESA-N 450.623 4.804 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 20234362 ICAHUEOPIXBMAT-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc3ccccc3c2)CN1Cc1ccc(Cl)cc1 32582169 BXPRPSDXYXGATA-NSOVKSMOSA-N 485.031 4.937 0 50 JJAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 39959688 BXTPCWNHSIBVNN-SFHVURJKSA-N 477.702 4.501 0 50 JJAA Cc1cc(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)no2)ccc1OC(C)C 1857799570 LRDSGMYJHOZGGG-UHFFFAOYSA-N 471.560 4.703 0 50 JJAA Cn1c(-c2cccc(NC(=O)[C@@H]3C[C@@H]4COCC[C@H]4N(C(=O)OC(C)(C)C)C3)c2)nc2ccccc21 1875352498 JQPGHTISXVOXTD-TXTKFYIRSA-N 490.604 4.841 0 50 JJAA COc1ccc(-c2cc(NC(=O)Nc3cccc(Cn4cccnc4=O)c3)ccc2OC)cc1 2325704415 RLTYBANVLZESGV-UHFFFAOYSA-N 456.502 4.620 0 50 JJAA Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1 1122101 BRZAMKDHLIXUND-UHFFFAOYSA-N 483.524 4.736 0 50 JJAA Cc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 2985557 BNGSDNDWURZVCU-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CC1(C)CC(=O)c2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c(=O)n(-c3ccc(Cl)cc3)c2C1 4124511 MFWNRTKWOYRENT-UHFFFAOYSA-N 484.040 4.685 0 50 JJAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)c1 9845891 VLEVRJTVSPIXBR-UHFFFAOYSA-N 474.557 4.774 0 50 JJAA COCc1ccc(C(=O)N2CCC(n3c(-c4ccc(OC)c(OC)c4)nc4ccccc43)CC2)o1 11911711 OKVKZFDDNNGRLV-UHFFFAOYSA-N 475.545 4.937 0 50 JJAA CC[C@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 11969473 HMCFJWCVEWQVQP-RDJZCZTQSA-N 496.658 4.627 0 50 JJAA CC(C)c1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2cccs2)n1 12079060 LHKFXEQABXPGEU-IBGZPJMESA-N 472.496 4.943 0 50 JJAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4OC)cc3)CCOCC2)cc1 13757691 GAFAXXXIHJJLCR-UHFFFAOYSA-N 474.557 4.951 0 50 JJAA Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)C(C)C)c1 13880120 VDXSKVQZXGRLNA-QFIPXVFZSA-N 465.623 4.598 0 50 JJAA COc1ccccc1C1=NO[C@H](C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)C1 13961051 DEYYYVFDUAPPNS-NRFANRHFSA-N 473.360 4.995 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1cccs1)C2 14882768 GRPILLFLPUZEJC-MDZDMXLPSA-N 463.628 4.702 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc4ccccc4n3)CC2)N(C)C(=O)C2CC2)c1 14982459 VGOCAMXWCSMFSN-HHHXNRCGSA-N 471.601 4.575 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc(OCCO)c2)CC1 14990151 KQEPUFOYSUCQFU-MUUNZHRXSA-N 494.607 4.694 0 50 JJAA COc1cc(Cl)c(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1OC 15071558 ONGPGRLVAQSRGF-UHFFFAOYSA-N 456.892 4.611 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)c(OC)c(Cl)c3)cc2)CC1 16447418 KBVVVYORJAJAOZ-UHFFFAOYSA-N 450.366 4.703 0 50 JJAA CC(C)(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NS(=O)(=O)c1ccc(Cl)cc1 19831008 LNIQSXWZDWWJTN-UHFFFAOYSA-N 498.092 4.804 0 50 JJAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137865822 RUYGNGFUNFIVJN-OYUWMTPXSA-N 486.568 4.921 0 50 JJAA CC(C)c1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)c1 169758958 QOPNNKJDLBLBQX-VWLOTQADSA-N 472.589 4.769 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239309043 HEAXYHCSOUGUJE-NQDKFLQJSA-N 453.325 4.803 0 50 JJAA COc1ccc(C2(C(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)CCOCC2)cc1 252497193 QBFJOTFDSUKGBP-RUZDIDTESA-N 455.558 4.720 0 50 JJAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1C[C@@H]1COc2ccccc2O1 252570366 WNQIEAOCFXNTSF-OAHLLOKOSA-N 484.375 4.975 0 50 JJAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCCC3=CCCCC3)cc2)n1 299770028 QAECNQQLUNMPCA-SANMLTNESA-N 474.649 4.797 0 50 JJAA Cc1cc(C)c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)s2)c1 334157363 DGCCONQLVIZLEX-UHFFFAOYSA-O 476.401 4.979 0 50 JJAA C[C@H]1CN(C(=O)c2ccc(CNC(=O)N3CC4(CCCC4)c4c(F)cccc43)cc2)C[C@@H](C)O1 409553596 IZFHZUNENNMTPV-KDURUIRLSA-N 465.569 4.617 0 50 JJAA O=C(O)[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)C[C@@H]2C(F)(F)F)C[C@H]1Cc1ccccc1 2325869143 AEQLLFVJPADDGM-HHARLNAUSA-N 451.407 4.545 0 50 JJAA Cc1cc(C)n(-c2nc(Nc3ccc(OC(F)(F)Cl)cc3)nc(OCC(F)(F)F)n2)n1 718750 NNANMALVDDEQCG-UHFFFAOYSA-N 464.782 4.527 0 50 JJAA O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccccc1Br 1188938 QCOGOQXYAFXMHF-UHFFFAOYSA-N 453.340 4.513 0 50 JJAA Cc1c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cnn1C 12205066 PONPKIQMLQGGGZ-DEOSSOPVSA-N 454.615 4.525 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)NCc3cc(F)cc(F)c3)cc(NC(=O)C3CCC3)c21 14882974 WKWGNKGHCKIPNC-UHFFFAOYSA-N 475.499 4.582 0 50 JJAA CC(C)Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1 20468835 YVUKGURHEVSQJR-UHFFFAOYSA-N 466.376 4.832 0 50 JJAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1Cl 169758855 GWVPZOUWWXDVPD-HSZRJFAPSA-N 496.970 4.746 0 50 JJAA CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 214532430 OACODUCFPHHCIH-SANMLTNESA-N 474.601 4.833 0 50 JJAA in-vitro O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 239105296 IERSZMVRBVXEEG-JPNKBWBSSA-N 459.373 4.544 0 50 JJAA O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239338679 KXYTVFNLRUHDIQ-QKFIJCJASA-N 481.504 4.661 0 50 JJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)c1C 245312611 WHVXSAOYVVBRFH-UARRHKHWSA-N 454.551 4.763 0 50 JJAA CC(C)C[C@@H](C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 253408350 KRBXLHWQAKBPLS-DQEYMECFSA-N 452.558 4.839 0 50 JJAA CCn1ncc2c(C(=O)N(C)Cc3ccc(Cn4ccnc4)cc3)cc(-c3ccccc3)nc21 1875320172 JTTHTILNZYNRSY-UHFFFAOYSA-N 450.546 4.635 0 50 JJAA C[C@@H](CN=c1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2F)n[nH]1)c1cc(F)cc(F)c1 1875361405 ZJWMUHRVYXQOQD-RCDICMHDSA-N 458.459 4.648 0 50 JJAA O=C(NCCCc1ccnc2ccccc12)[C@@H]1CCCN1C(=O)Cc1ccc2ccccc2c1 2325875358 OODYFIGEBSOXLR-MHZLTWQESA-N 451.570 4.671 0 50 JJAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 675016 SCLMONXGVNVMTQ-UHFFFAOYSA-N 493.354 4.715 0 50 JJAA COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2C1=O 713810 IJEFVTGPWOATIO-UHFFFAOYSA-N 451.276 4.511 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1119121 MRVLKAWBDLDWIN-UHFFFAOYSA-N 486.615 4.568 0 50 JJAA Cc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(F)c(F)c1F 3964489 UHAXDAKQGVISBZ-UHFFFAOYSA-N 476.236 4.832 0 50 JJAA in-vitro Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 8385477 AKYZYOWXUIITSW-UHFFFAOYSA-N 452.620 4.965 0 50 JJAA Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)c(=O)n(-c2ccccc2)n1C 9303101 QTFNRGWFEYZBFV-UYAOXDASSA-N 496.493 4.594 0 50 JJAA COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c(-c4ccc(C)cc4)cnn23)CC1 12421719 ILWBWZMNXGVBMY-UHFFFAOYSA-N 461.997 4.997 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1ccccc1C(F)(F)F)CC3 14888508 AAHXTXLNJVREQF-MRXNPFEDSA-N 470.520 4.567 0 50 JJAA COc1ccc(CCCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c(C)c1 15019509 VPNZYNFSPHAABU-UHFFFAOYSA-N 467.620 4.648 0 50 JJAA Cc1ccc(N2CCN(C[C@@H](O)COc3ccc4cc(Br)ccc4c3)CC2)c(C)c1 16319394 JWAZZBGPJFOMSM-HSZRJFAPSA-N 469.423 4.781 0 50 JJAA C/C=C/Cn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1 245242103 ZFHBDAXLJNZEHL-JWJBIEPASA-N 455.424 4.906 0 50 JJAA BrC1(Br)[C@H]2[C@@H]3[C@H]4[C@@H](C=C[C@H]4[C@@H]4[C@@H]3C4(Br)Br)[C@H]21 254493383 OSXFFQOPSRWACT-LCAANRNASA-N 473.828 4.512 0 50 JJAA CC(C)CCN[C@@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@@H]1NCCC(C)C 334163404 QXMSITAMKTZLJV-WMPKNSHKSA-N 462.638 4.567 0 50 JJAA Fc1ccc(N2CCN(c3ccc(-c4noc([C@@H]5[C@H]6Cc7ccccc7[C@H]65)n4)cn3)CC2)cc1 904639531 AIVYQTQXZPHURA-ICDZXHCJSA-N 453.521 4.651 0 50 JJAA COc1c(-c2nn3c([C@H]4CCCN(C)C4)nnc3s2)cc2ccccc2c1Br 951726951 RGCKAFJSCNRPFV-ZDUSSCGKSA-N 458.385 4.586 0 50 JJAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491729 AQOASHLQGOCDTP-YCNHVAPJSA-N 490.637 4.641 0 50 JJAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1 675052 PFYRBMKFZKJPKA-UHFFFAOYSA-N 464.996 4.990 0 50 JJAA O=C(N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1ccccc1 850598 AEBSUNXCMFOFMS-QGZVFWFLSA-N 453.782 4.648 0 50 JJAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1F 1066903 QAOJCTAZFCQKFQ-UHFFFAOYSA-N 471.302 4.876 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 1110461 MQQWPWZVDINGFZ-RUZDIDTESA-N 456.542 4.707 0 50 JJAA C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)C[C@H](C)O1 1111602 INDUBHYHXYYTNA-KBPBESRZSA-N 464.996 4.605 0 50 JJAA O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccc2c(Br)cccc12 1140300 KOMXQARFZJXCGN-UHFFFAOYSA-N 470.392 4.566 0 50 JJAA CC(C)OC(=O)c1c(NC(=O)[C@@]2(C)CC2(Br)Br)sc2c1CCC2 2091201 STZHQKPCNJCNLG-OAHLLOKOSA-N 465.207 4.637 0 50 JJAA O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc(Cl)c(Cl)c1 3612722 SOTJWZZGBLRYKU-UJKMTWAASA-N 463.320 4.530 0 50 JJAA CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 3794612 BCUGCHZRMKTPMU-UHFFFAOYSA-N 463.626 4.536 0 50 JJAA in-vitro COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4[nH]c(C)cc4C)c(C)o3)cc2)o1 12150087 BJOVAHNOXKURFJ-UHFFFAOYSA-N 462.506 4.517 0 50 JJAA COc1cccc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccoc4)c3)CC2)c1OC 12167161 FXYVDQRWYAYBPY-UHFFFAOYSA-N 464.562 4.612 0 50 JJAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cc1ccc3c(c1)OCO3)C2 12572875 YJWOQQKNIWUWLW-UHFFFAOYSA-N 468.509 4.603 0 50 JJAA Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641218 HHRGSKAFFSUNME-UHFFFAOYSA-N 490.947 4.851 0 50 JJAA COC(=O)c1ccsc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 20343340 OWRMQCOWHJCNJS-UHFFFAOYSA-N 485.612 4.643 0 50 JJAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 20478359 YTPZZZULCXTICZ-HZPDHXFCSA-N 471.362 4.624 0 50 JJAA CCOc1cc(-c2nn3c(-c4c(C)nc5ccccn45)nnc3s2)cc(OCC)c1OCC 227143112 RSLVYLDHLOHHEQ-UHFFFAOYSA-N 464.551 4.672 0 50 JJAA CCOC(=O)C[C@H](NC(=O)CSc1nc2ccc(OCC)cc2s1)c1ccc(C)cc1 334162916 HDUWOTKFHNECLL-IBGZPJMESA-N 458.605 4.906 0 50 JJAA COc1ccc(N=c2nc3sc(Cc4ccc5c(c4)OCO5)c(C)c3c(O)[nH]2)cc1Cl 1875352161 VVJOFOVVLXHHQW-UHFFFAOYSA-N 455.923 4.852 0 50 JJAA O=C(COCC(=O)N[C@@H](c1cccnc1)C1CCCCC1)N[C@@H](c1cccnc1)C1CCCCC1 2325712830 YHXWDMONTVSKLC-VSGBNLITSA-N 478.637 4.669 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1Br 983161 PXTCPPJEOKZHFP-HNNXBMFYSA-N 489.391 4.750 0 50 JJAA CC1(C)CC(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)CC(C)(C)N1 2782040 BASIMDJLMJHGSC-UHFFFAOYSA-N 451.518 4.516 0 50 JJAA CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)N(CC)Cc3ccccc3)c2=O)cc1 8603900 HVZMHHHRLOCLSI-UHFFFAOYSA-N 497.620 4.978 0 50 JJAA O=C(Nc1ccccc1C(F)(F)F)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 8917041 SHIBWQIGNOGLEJ-UHFFFAOYSA-N 473.835 4.514 0 50 JJAA COC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 9262492 GYCONSOVGMMAIS-RQZCQDPDSA-N 496.766 4.891 0 50 JJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@H](c1ccccn1)C(F)(F)F 11912476 BTCOZDLZCFQINP-DNQXCXABSA-N 455.480 4.626 0 50 JJAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)cc1 14752043 WXWBPCJSRVLNJD-UHFFFAOYSA-N 495.623 4.738 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 14879628 KAVNDWRBHLPJGK-FIPFOOKPSA-N 478.564 4.527 0 50 JJAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CNC[C@H]2COc3ccccc3O2)c1 14886075 YFHHALPJOXMPAO-NRFANRHFSA-N 472.541 4.857 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3nccnc3c2)n1C[C@H]1CCCO1 14981790 WHSZEGVPWHKDFE-JOCHJYFZSA-N 474.634 4.633 0 50 JJAA C[C@H](CN1CCC(O)(c2ccc3oc(C(=O)NCc4ccccn4)cc3c2)CC1)c1ccccc1 15068413 RRDCSEMHNJRCEV-OAQYLSRUSA-N 469.585 4.845 0 50 JJAA CCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OC 16382480 RVGJHSOOGVWIHU-QHCPKHFHSA-N 453.608 4.922 0 50 JJAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccncc1 16488957 CRSDZSSLPXRFJW-JOCHJYFZSA-N 471.738 4.505 0 50 JJAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@H]3CCCC[C@H]3C1=O)C(C)(C)C[C@@]2(C)c1ccccc1 18324085 QCZNLDCFSXXLLP-KERYWQKISA-N 458.602 4.992 0 50 JJAA COc1ccc([C@H]2Oc3ccc(OC)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 25783956 TZYIFPNGTWGITP-LOSJGSFVSA-N 456.477 4.647 0 50 JJAA C[C@@H]1CN(c2ccc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)cc2F)C[C@@H](C)O1 916413561 JYEGRGKSRFIDLA-UYPAYLBCSA-N 489.547 4.634 0 50 JJAA COc1c(Br)c(Br)c(Br)c(Br)c1OC 638439 WCLKSQYCWXZMGX-UHFFFAOYSA-N 453.750 4.754 0 50 JJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 653850 UHGONOXWOFRJQW-UHFFFAOYSA-N 482.919 4.753 0 50 JJAA COc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c(OC)c1 683673 IBSWBDWQCRKQNY-QGZVFWFLSA-N 461.341 4.543 0 50 JJAA O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)C(F)(F)F)cc3)nc2)cc1)C(F)(F)F 819830 RDDARABJFWYHEK-UHFFFAOYSA-N 454.330 4.812 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3n2)cc1 848552 CSJBQHKLXSKMOH-UHFFFAOYSA-N 450.804 4.600 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 1149409 OJQNGQFLYUZTMP-UHFFFAOYSA-N 462.930 4.712 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCCCCC1 1161527 JPRKEKPRYZMQGK-UHFFFAOYSA-N 455.407 4.587 0 50 JJAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(Cl)c1)c1ccccc1 3104995 SRRDVUVOBGVGTF-SFHVURJKSA-N 477.026 4.765 0 50 JJAA Cc1ccsc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@H](C)Oc1cccc(Cl)c1)C2 11913681 NUYWDNSZMNOQFT-KRWDZBQOSA-N 484.021 4.696 0 50 JJAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N3CCC[C@H](c4ccccc4)C3)c2n1C 12243323 HMIASULYZCXZQA-QHCPKHFHSA-N 496.611 4.921 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cccc(Cl)c2C)cc1 14185960 LKQKRNNLBVYGRH-UHFFFAOYSA-N 451.032 4.949 0 50 JJAA O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 15307449 UPTORVXRSAUJCG-SFHVURJKSA-N 459.493 4.827 0 50 JJAA O=C(O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1N1CCCCC1 18054857 FJTHBENQDDYUPG-LEABRGHYSA-N 478.548 4.772 0 50 JJAA C=C(C)[C@@H]1CC=C(CN[C@@H]2C[C@@H](C(=O)NC)N(CC(c3ccccc3)c3ccccc3)C2)CC1 23362594 VJWCXQLMGTZBKZ-VQFWCGETSA-N 457.662 4.900 0 50 JJAA O=C([C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N(Cc1ccccc1)c1ccccc1 101466222 IJFLTCOGBKFTSX-YJKNTMTJSA-N 478.592 4.862 0 50 JJAA COC(=O)CN1C(c2ccc(OC)c(OC)c2OC)=Nc2cc(C)ccc2[C@H]1c1ccccc1 170618893 QUBIGJMZUKVUTF-XMMPIXPASA-N 460.530 4.677 0 50 JJAA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1cc(Cl)ccc1O)C(=O)OC2 217811119 LWSSVFQHHRFSFL-WLRTZDKTSA-N 459.926 4.949 0 50 JJAA biogenic Cc1cc(F)ccc1[C@H](C)n1cc([C@H](C)NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)nn1 2325853688 ZDGWHMQLKINODI-OALUTQOASA-N 483.551 4.619 0 50 JJAA O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1CCN(c2ccccc2F)CC1 696116 VBDPCBZPQBUUKZ-UHFFFAOYSA-N 455.489 4.732 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C)cc2)cc1OC 1206662 LGPTVXGPSTWMFA-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455534 FOSJWYVJVWQFBB-NRFANRHFSA-N 451.807 4.976 0 50 JJAA COc1cccc(C2=NN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)c1 12380336 KVMNJSXROJIONC-WLRWDXFRSA-N 477.266 4.657 0 50 JJAA CCCN(C[C@H]1CCCO1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12441488 FDCGDZDAGRZLNS-HHHXNRCGSA-N 450.623 4.804 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](COc4ccccc4F)C3)CC2)nc2ccccc12 14977059 QAHCLJPVOLDDBM-FQEVSTJZSA-N 462.569 4.611 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 16309684 UXUQAULESFRJMZ-UHFFFAOYSA-N 497.926 4.574 0 50 JJAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)ccc1OC1CCCC1 16361533 DASVXIYOEMONHN-JOCHJYFZSA-N 455.942 4.937 0 50 JJAA O=c1c2c3c(sc2ncn1CCc1cccc(Cl)c1)C[C@@H](NCc1cc(C2CC2)[nH]n1)CC3 20212020 PSWBOAPZGWCXLN-SFHVURJKSA-N 480.037 4.602 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2F)C(=O)N1c1cccc(C(F)(F)F)c1 137960240 YZYFGUQOTPCHLL-PCCBWWKXSA-N 456.395 4.896 0 50 JJAA CC(C)(F)C[C@H](N[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O 146896170 WPRRUCZQBUTYOE-ZWKOTPCHSA-N 461.477 4.542 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239339102 LRVAZUSOZXJPNF-VJSPYQHWSA-N 489.571 4.923 0 50 JJAA Cc1cc(CN(CC(C)C)C(=O)c2csc(-c3ccc(O)cc3)n2)nc(N2CCCCC2)n1 1875335230 XLUJXSIFQBSRID-UHFFFAOYSA-N 465.623 4.903 0 50 JJAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1O 649769 LGCBJOUXQIDDFT-KRWDZBQOSA-N 461.341 4.630 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 675049 QZHVNWDEGFACIQ-RBUKOAKNSA-N 458.440 4.972 0 50 JJAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 676825 ONHQCKVHEWLREG-IBGZPJMESA-N 464.587 4.969 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)n1 919755 RRTLGXBUQUMOIR-LPHOPBHVSA-N 470.455 4.942 0 50 JJAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Cl)c1 1213205 LOHAFLKEUTVSKO-HYARGMPZSA-N 464.905 4.545 0 50 JJAA O=C(O)c1cccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c1 1232956 HCPSEKMCDNWKSK-LJQANCHMSA-N 496.803 4.951 0 50 JJAA CN(C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 2678712 ANFNVNCLPDJCHR-QNGOZBTKSA-N 472.372 4.702 0 50 JJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 2886971 FJSULTLTYOIOAG-UHFFFAOYSA-N 479.341 4.556 0 50 JJAA CCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(CC)(c5ccccc54)[C@H]3C2=O)c1 9968541 PCZVBLSFQOCFBX-UTNLWQBASA-N 451.522 4.824 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)N(C)C(=O)c2cccnc2)c1 11840192 ZODWBHUBXADLEP-SANMLTNESA-N 493.554 4.604 0 50 JJAA COc1cc(CC(=O)N2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)cc(OC)c1OC 12151481 MBBLTTFSVIHUSX-UHFFFAOYSA-N 491.510 4.796 0 50 JJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccco2)cc1 12380108 NKIAPAIZEHFSQY-CPNJWEJPSA-N 453.292 4.654 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc4ccccc34)cnc2n1C[C@@H]1CCCO1 14530876 GUWHMTCZLWPNHZ-NRFANRHFSA-N 472.545 4.726 0 50 JJAA COCCN(C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccc(F)cc1F)C2 14981708 SGJLFHSZMAMIER-HSZRJFAPSA-N 470.541 4.532 0 50 JJAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 14997387 CAKGXSCHAUFTSI-NDEPHWFRSA-N 491.639 4.895 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)o1 15065774 YXUBFYDHFSJCCL-KRWDZBQOSA-N 450.539 4.596 0 50 JJAA CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\SC(=N)NC2=O)c1 15800702 NGMPZQHNKQPGDH-UNOMPAQXSA-N 461.381 4.916 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247818237 HAOYILUZYVJOQC-UXGLMHHASA-N 495.362 4.512 0 50 JJAA CC(=O)Nc1cccc2c1CCN(C(=O)CNc1nc(C)nc3sc(-c4ccccc4)cc13)C2 1875303351 PJCQDHMUINGOTH-UHFFFAOYSA-N 471.586 4.622 0 50 JJAA C[C@H]1CN(c2cc(F)cc(NC(=O)N[C@H]3CCc4nc(-c5ccccc5)ncc4C3)c2)C[C@@H](C)O1 1875333965 RPFAZFFCXGYQKT-SVMVAKDDSA-N 475.568 4.575 0 50 JJAA O=C(C[C@@H](NC(=O)c1ccc(O)cc1)c1ccccc1)N[C@H]1CCN(c2ccc(Cl)cc2Cl)C1 1875342416 QQDDBTVHTLIISB-NZQKXSOJSA-N 498.410 4.955 0 50 JJAA O=C(CCNc1ncc(C(F)(F)F)cc1Cl)N[C@@H](Cc1cc(Cl)sc1Cl)C(=O)O 2325877148 KLNZFECSWLJIMD-JTQLQIEISA-N 490.718 4.736 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 660975 ZTQUTHFQLVBJGJ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)c1 854523 FLCRCRIGJJBHAI-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 999498 DBBJOUHFCSLXGJ-MJGOQNOKSA-N 463.891 4.907 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1 1119963 GPFVPQGYJLLOAS-UHFFFAOYSA-N 470.594 4.978 0 50 JJAA CCOC(=O)c1ccc(COC(=O)c2ccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)cc2)cc1 1120476 YSGPKNYKMPGFDR-UHFFFAOYSA-N 494.503 4.878 0 50 JJAA COc1cc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC 1177380 DSFDRCARAHMSKP-UHFFFAOYSA-N 475.950 4.710 0 50 JJAA Brc1ccc2cc(OCc3nc4c5cnn(-c6ccccc6)c5ncn4n3)ccc2c1 2800571 UKRYHYAZHCBDBX-UHFFFAOYSA-N 471.318 4.958 0 50 JJAA COC(=O)c1sc2cc(NC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2c1Cl 2852587 UFIAXMVTGLJFBP-UHFFFAOYSA-N 487.006 4.948 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccccc2Cl)cc1 2930846 DYYZILKFRZWCJL-UHFFFAOYSA-N 489.062 4.969 0 50 JJAA COc1cc(OC)c(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)c(OC)c1 11839193 MJCBVZYQJVHTQS-RUZDIDTESA-N 463.574 4.773 0 50 JJAA COCc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccc(OC)cc3)n2C)o1 11971162 ZESOFCUNXHPTNX-JOCHJYFZSA-N 492.601 4.569 0 50 JJAA O=C([C@@H](c1ccccc1)C1CCCC1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 14985255 JJJYBZMHFDNJTE-NSOVKSMOSA-N 485.672 4.938 0 50 JJAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1 16319850 KPALKQGKWIKDTJ-HXUWFJFHSA-N 488.009 4.631 0 50 JJAA COc1cccc(Cn2c(SCC(=O)N3CCCCC3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541053 RFVSGCHZHPGQEL-UHFFFAOYSA-N 488.613 4.553 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@@H]2/C=C/c2ccccc2)C(=O)N1c1ccc(Br)cc1 245238278 IOHXZAQEYNFZBB-WHVIEJHBSA-N 475.342 4.841 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 245329247 YSXACCSHMVKKEG-CVIYXSBDSA-N 477.516 4.819 0 50 JJAA COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@H](C)Oc1cc(C)cc3oc(=O)c4c(c13)CCC4)CC2 888105558 QFTOSEWGBZXQSJ-SJORKVTESA-N 477.557 4.521 0 50 JJAA CN1CCC2(CC1)C[C@@H](NC(=O)c1ccc3c(c1)C[C@H](c1ccccc1)OC3=O)c1ccccc1O2 917368967 KIRNLZIVGXDNNW-XNMGPUDCSA-N 482.580 4.859 0 50 JJAA COCc1cc(NC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc2c1OCOC2 2325730804 CSRXAVJZUUCLDK-UHFFFAOYSA-N 478.570 4.991 0 50 JJAA CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3n2)c1 999969 KUETYIDVCPVKQK-UHFFFAOYSA-N 469.541 4.880 0 50 JJAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1nn(Cc2ccccc2)cc1Cl 2793679 XHOHXFOBOCMJIW-UHFFFAOYSA-N 453.930 4.912 0 50 JJAA Cc1cc(C)n(CCCNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)n1 2794023 SYGWJUBNIWZHGK-UHFFFAOYSA-N 482.919 4.763 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC 2942679 SXCRSDANTZQZSD-UHFFFAOYSA-N 453.878 4.649 0 50 JJAA biogenic,in-vitro COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1Cl 2983127 MQIDBDVFJMJLKL-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccncc2)n2nc(SCc3ccccc3)nc2N1 8591592 UQQOSJKYRWMHLQ-JOCHJYFZSA-N 454.559 4.893 0 50 JJAA Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)c1ccc2c(c1)CCCN2C 12126324 GNDZJWIMKHDRIP-UHFFFAOYSA-N 481.556 4.610 0 50 JJAA Cn1c(CNC2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)nc2cc(C(F)(F)F)ccc21 12246277 SCJOWNXKUFFDIQ-UHFFFAOYSA-N 471.527 4.699 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCCC3)cnc2n1CCc1ccccc1 14536006 WMCYRLUCIAMAOH-JOCHJYFZSA-N 476.577 4.538 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(C(F)(F)F)cc1 15004441 LQINTNZMJLOVAL-QGZVFWFLSA-N 454.876 4.758 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)sc21 20616157 NBGJECXGBLTSRE-UHFFFAOYSA-N 477.339 4.918 0 50 JJAA CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc1ccc(NC(C)=O)cc1 27640004 CNFZDRIMILJQQC-WLGUUIINSA-N 485.621 4.731 0 50 JJAA in-vitro O=[N+]([O-])C1=CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 39182852 ZYHVOUALXZAXNU-PFBJBMPXSA-N 461.514 4.891 0 50 JJAA in-vitro COC(=O)[C@@H]1C(=O)Oc2ccc3ccccc3c2[C@H]1[C@H](C)C(=O)c1ccc(Br)cc1 101910018 XEORBFKZSBAWIA-DRWCTHJISA-N 467.315 4.913 0 50 JJAA Cc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 139150341 AUTDOOQJXFNLPJ-STEAMIEHSA-N 454.592 4.805 0 50 JJAA O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 728477998 LTAAYPAHHUZOEZ-LJQANCHMSA-N 475.504 4.632 0 50 JJAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(Cl)cc3)nn2C)cc1Br 2325822928 XBKHLWYOOXCHQE-UHFFFAOYSA-N 462.775 4.826 0 50 JJAA COc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1050279 SYHCRGKTNAIQKU-UHFFFAOYSA-N 496.390 4.831 0 50 JJAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccccc2Cl)cc1 1080462 FQICLGMYAZMFRV-LOSJGSFVSA-N 467.949 4.939 0 50 JJAA COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc2ccccc2c1 1191323 ZRNTWQRBHZNVSK-OEAKJJBVSA-N 466.493 4.987 0 50 JJAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1 12054136 SMRYJDBCIHWHRM-ACCUITESSA-N 451.563 4.522 0 50 JJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3c[nH]nc3-c3cccc(F)c3)N3CCC[C@@]123 12434323 RAIPEJBCNOERGN-PZGSVQSZSA-N 450.945 4.807 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@H](C)CC(C)C)CC2 14537434 KKYHGJZGCFZAHX-JOCHJYFZSA-N 465.638 4.910 0 50 JJAA COc1ccc(CN2CCC([C@@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)cc1O 14977257 DIRUHTGBIKNUJW-AREMUKBSSA-N 480.628 4.537 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)CCc4ccccc4)C3)CCC(=O)N2)cc1 14993696 HJVMEIIJRKINAU-PWUYWRBVSA-N 492.685 4.821 0 50 JJAA Cc1cccc2c(NCc3ccccc3F)nc(CNS(=O)(=O)/C=C/c3ccccc3)nc12 20271543 MFPWCPYAUZZXDV-CCEZHUSRSA-N 462.550 4.780 0 50 JJAA CC(C)(COCc1ccccc1)c1cc2c(n1C[C@@H](O)COCc1ccccc1)C[C@H](F)C(N)=C2 230503692 LRDXAOQNZPHIIQ-RPBOFIJWSA-N 478.608 4.754 0 50 JJAA CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(Br)cc1 251629787 RBORSJQUIAOABA-OXNYHJJDSA-N 480.152 4.938 0 50 JJAA O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2csc(CCc3ccccc3)n2)c1 409923931 SBSPYFRAQDEWPW-UHFFFAOYSA-N 471.586 4.575 0 50 JJAA CCN1CCO[C@@H](CNC(=O)c2cc(/C=C/c3cccc(C)c3)nc3ccc(Br)cc23)C1 2325855650 KAMVKTQORNOVMZ-GLJAUCNMSA-N 494.433 4.927 0 50 JJAA O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(c2cn(Cc3ccccn3)nn2)C1 2325869993 FKPNTXACOJLXCF-UHFFFAOYSA-N 477.899 4.848 0 50 JJAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)CC[C@@H]3[C@H](C)Nc4ccnn4[C@H]3C)c2)c1 2325878648 WYVKTDMMCNPJIG-SFYKDHMMSA-N 460.582 4.923 0 50 JJAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1145043 XUGDXJJMOVUSMK-UHFFFAOYSA-N 486.977 4.577 0 50 JJAA CCCOc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1 2759891 ADIDMYVRLXRZLX-UHFFFAOYSA-N 455.352 4.926 0 50 JJAA COc1ccc(-n2c(CNC(=O)c3c(OC)cccc3OC)nnc2SCc2ccccc2)cc1 12152673 NQPVDMHFZXVGML-UHFFFAOYSA-N 490.585 4.515 0 50 JJAA Cc1ccc(C)c(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCc2cccnc2)c1 12246330 ARYJGSMRVDNYOY-RDGATRHJSA-N 471.630 4.626 0 50 JJAA C[C@H](NC(=O)c1nn(CCO)c2c1CN(CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1 14542617 SIYQDVHIMNGXBG-QHCPKHFHSA-N 494.639 4.557 0 50 JJAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)CC2 14744123 BCGNMVLVASCJLL-QFIPXVFZSA-N 485.657 4.805 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccsc3)CC2)c1 14987320 NKDNMDFSXIIGPD-JOCHJYFZSA-N 470.664 4.988 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1Cl 15835727 NXTLVEUARASPEQ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccccc1[C@@H]1C=C(c2ccc(Cl)cc2)Nc2nc(NS(=O)(=O)c3ccccc3)nn21 101030941 UHZZFPLTWAQUSS-NRFANRHFSA-N 493.976 4.797 0 50 JJAA COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@H]23)CO4)c(OC)c1 207899523 LVPHRICAQHKGBX-CJFMBICVSA-N 490.600 4.894 0 50 JJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 226815417 JFNIOTXAMZZTDN-OYUWMTPXSA-N 486.568 4.921 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239073275 GVXUVJNBOMTEFY-OMQCJUIOSA-N 482.363 4.563 0 50 JJAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@H]1CCCN(CCc2ccccc2)C1 299766520 JMOBASJMPCGTLB-HVIPQOSHSA-N 497.683 4.882 0 50 JJAA COc1ccc(C(=O)N(CCO)c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1 1857800168 GXBHVQSHIBHCGZ-UHFFFAOYSA-N 464.525 4.735 0 50 JJAA C[C@@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1 1875327523 YEICMUNUMUMBFC-FPTDNZKUSA-N 499.976 4.640 0 50 JJAA CC(C)C[C@H]1CCCCN1C(=O)c1ccc(Br)c(S(=O)(=O)N2CCC(C)CC2)c1 1875343427 IKZMIRYTFJIMLY-LJQANCHMSA-N 485.488 4.911 0 50 JJAA O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861351 NIMFQUFLCMXQPV-NDEPHWFRSA-N 499.578 4.909 0 50 JJAA COc1ccccc1COc1cccc(N2C(=O)N[C@@H](Cc3cccc(Cl)c3)C2=O)c1C 2325873905 YKBJLXWHXWKRQV-FQEVSTJZSA-N 450.922 4.904 0 50 JJAA O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1)Nc1nccs1 1108231 ZSHIRYFSXDDWOK-UHFFFAOYSA-N 474.571 4.582 0 50 JJAA O=C(COc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Br)Nc1ccccc1 1160812 XCRKJJDSLXWBIU-XSFVSMFZSA-N 492.329 4.564 0 50 JJAA COC(=O)c1c(C(=O)OC)c2ccc3cc(OC)ccc3n2c1C(=O)c1ccc(Cl)cc1 2544903 PYKRXKOWWZGWQK-UHFFFAOYSA-N 451.862 4.559 0 50 JJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1 2825709 FTEPDRVKUZQTLR-UHFFFAOYSA-N 472.323 4.736 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2854625 ZJFXAOQKEQJOEY-UHFFFAOYSA-N 480.920 4.851 0 50 JJAA Cc1ccccc1CSc1nnc(CCNC(=O)CSc2ccccn2)n1-c1ccc(F)cc1 12217446 WSHPLPIKGAOVKG-UHFFFAOYSA-N 493.633 4.853 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1cc(C)ccc1C)S(=O)(=O)c1ccccc1 15769667 HZDOWAZWTSCMRI-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 16448056 PAFTXLUHGJLFMY-UHFFFAOYSA-N 475.397 4.774 0 50 JJAA O=C(c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19891659 QWZBAPZHLHQQRQ-AEFFLSMTSA-N 493.917 4.748 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@@H]4c4cc(C)on4)cc3n2)c1 21718687 KYYJBAOMZWVLQD-LJQANCHMSA-N 471.439 4.697 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCc4nnc([C@H](CC(C)C)NC(C)=O)n4CC3)ccc21 23340594 PGCDKZJYRACULP-DEOSSOPVSA-N 472.637 4.688 0 50 JJAA Cc1cccc(-n2c(/C=C3/C(=O)N(C)c4ccc(Br)cc43)nc3ccccc3c2=O)c1 32609528 ZMQNPNGUZVDITE-XSFVSMFZSA-N 472.342 4.974 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2C(=O)N1Cc1cccc(F)c1 299793306 IGNOMHAVZAMLRV-UHFFFAOYSA-N 497.492 4.963 0 50 JJAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccncc1Br 687745512 DOJKSQKZTRPQTL-OAQYLSRUSA-N 467.319 4.899 0 50 JJAA CCOC(=O)c1oc2cc(OCC(=O)c3ccccc3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1133090 WCGJKPAOINBWTK-UHFFFAOYSA-N 488.492 4.916 0 50 JJAA biogenic CCOc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1150160 GCHDSLIMWJYRPR-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1Cl 1184775 ZAMASIHXVHUEAO-UHFFFAOYSA-N 465.966 4.826 0 50 JJAA O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1ccccc1Br 1188821 QMNBFIPVCNYXEP-UHFFFAOYSA-N 467.367 4.903 0 50 JJAA O=C1[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 1194113 DBSRHMVTLRPNCN-LQDNNDEMSA-N 450.321 4.537 0 50 JJAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1202753 FAHBGCSOVOCNDJ-UHFFFAOYSA-N 482.989 4.998 0 50 JJAA O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(Cn2cc(Br)cn2)o1 2762462 ZQJFSGFWUUCRDB-UHFFFAOYSA-N 476.334 4.937 0 50 JJAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O)c1ccc(Br)cc1 2870682 PQNLGNHQINKPTF-UHFFFAOYSA-N 498.160 4.535 0 50 JJAA Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1 2881681 UXWHGCXMLGZWIU-UHFFFAOYSA-N 474.561 4.639 0 50 JJAA CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 3871988 DTGZHCFJNDAHEN-YSFUMNCJSA-N 466.622 4.640 0 50 JJAA biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1OC 8590049 CHDWZLNCPVNHDB-UHFFFAOYSA-N 496.585 4.536 0 50 JJAA O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)C12CC3CC(CC(C3)C1)C2 8867241 IHFIGTFDWRKXHD-FAFXCUDASA-N 454.570 4.625 0 50 JJAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1Cl 9264626 IXCKTILVTXLNFY-UHFFFAOYSA-N 476.433 4.713 0 50 JJAA CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(CC)c3ccccc32)c1 9968540 PCZVBLSFQOCFBX-OHTDUKGKSA-N 451.522 4.824 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Oc3ccccc3)C2)cc1C 9974599 AQQLFVSFZCWSAD-FQEVSTJZSA-N 480.586 4.835 0 50 JJAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 11910359 GTLJUZLOPCPVOM-HSZRJFAPSA-N 492.645 4.706 0 50 JJAA CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 12037032 OZWCHBALYUUQAP-INIZCTEOSA-N 498.674 4.949 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cccc(C)c1C)C2 12156601 WPVVWCDUMHQSML-UHFFFAOYSA-N 459.615 4.857 0 50 JJAA Cc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)n(C)n1 14986317 SUUPFMUIXVUUMQ-UHFFFAOYSA-N 458.537 4.727 0 50 JJAA COc1ccccc1OCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14993634 ZEHIIMWTMFHMAY-VWLOTQADSA-N 490.600 4.598 0 50 JJAA Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(NC(=O)/C=C/c2ccccc2)c1 15856392 VFSIXAJDFWLQAO-FOCLMDBBSA-N 469.570 4.865 0 50 JJAA Cc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1-c1ccc(F)cc1 16276370 PABOCHGTBLDCDC-UHFFFAOYSA-N 455.740 4.862 0 50 JJAA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 16293771 AOVAJMDSTXARFJ-UHFFFAOYSA-N 482.291 4.564 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1c(F)cccc1F)CC3 20453187 UXTUZXVAHZLAQY-QGZVFWFLSA-N 463.553 4.723 0 50 JJAA CCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1 20614307 XTNJPKDUBJZBOT-UHFFFAOYSA-N 479.602 4.773 0 50 JJAA Cc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)c(C)c1 169769974 ULLCGBAYBDXVSP-GOSISDBHSA-N 452.312 4.646 0 50 JJAA O[C@@](Cc1nc(-c2ccc(Br)o2)no1)(c1nc2ccccc2s1)C(F)(F)F 904630599 VCHSLOXHDYUQMR-HNNXBMFYSA-N 460.231 4.694 0 50 JJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(O)c1 1875387170 SCTRRRLFFBAYPJ-AREMUKBSSA-N 475.564 4.843 0 50 JJAA CC(C)(C)OC(=O)C1(C(=O)NCCCc2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)CC=CC1 2325850532 AVBMVBVZMJSIDB-UHFFFAOYSA-N 499.826 4.954 0 50 JJAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1 2356161234 LPIOBTDQTBRUFA-AREMUKBSSA-N 470.617 4.520 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1 796792 SHQACWNQLRMOCZ-IBGZPJMESA-N 466.559 4.527 0 50 JJAA Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)c(C)c1 2751234 LNFQLZDXKHHLOE-UHFFFAOYSA-N 459.498 4.667 0 50 JJAA COc1ccc(CN2CCC([C@@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)cc1 12041603 OWXVJJJKODEUDW-AREMUKBSSA-N 469.651 4.548 0 50 JJAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)NCc1cccs1 12098895 CPZBGJUHEOIQTO-UHFFFAOYSA-N 480.565 4.573 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccs3)CC2)c1 12151858 ZMVOVQUFEXMBNH-OAQYLSRUSA-N 470.664 4.988 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 15769598 LXPNJNMCDHVJJB-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 16192785 PRRIEVRXHBEOBT-UHFFFAOYSA-N 462.413 4.676 0 50 JJAA COc1cccc(OCCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 16214226 JNIPWOSOTQGNMX-QQXSKIMKSA-N 481.577 4.889 0 50 JJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccc(Cl)cc2)CC1 16393464 MSBKJOXAXSANOA-UHFFFAOYSA-N 452.407 4.783 0 50 JJAA COc1ccc(C(=O)NC(NCCOC23CC4CC(CC(C4)C2)C3)(C(F)(F)F)C(F)(F)F)cc1 19848320 XXGXERSNXTZVBJ-UHFFFAOYSA-N 494.476 4.821 0 50 JJAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2ON1c1ccccc1 245239792 CYGRNZCJXKWIRB-GVAUOCQISA-N 464.477 4.589 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]1C[C@H]2NC(=O)c1cnc(-c2ccccc2Cl)nc1C1CC1 1875312726 RTJLIXCUTMJWKS-AHRSYUTCSA-N 468.985 4.802 0 50 JJAA N=c1[nH]c2cc(-c3noc(-c4ccc(OCc5ccc(Br)cc5)nc4)n3)ccc2o1 1875353465 UACCJQJDRIPUPO-UHFFFAOYSA-N 464.279 4.694 0 50 JJAA CO[C@@H]1C[C@@H]2CN(C(=O)C3(c4ccc(C)cc4Br)CCCCC3)Cc3cccnc3N2C1 1875391985 GOOWZROOFOBHCU-NHCUHLMSSA-N 498.465 4.991 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1OC 674883 UBRNVIPRURGCQN-SUMWQHHRSA-N 452.458 4.874 0 50 JJAA O=C(NC1CCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 714869 WOIVCGQJNUPPGV-GOEBONIOSA-N 457.294 4.978 0 50 JJAA COC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@H](C(C)(C)C)C2 1003026 ZESJQVLEJLOCPZ-NSHDSACASA-N 477.537 4.622 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(F)cc2)cc1 1110719 IIVZFLBNAXVHKT-UHFFFAOYSA-N 456.539 4.792 0 50 JJAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O 1309920 UTFOZZHNHSPUJM-AREMUKBSSA-N 493.519 4.851 0 50 JJAA aggregator O=C1C2=C(C(c3ccc(Cl)cc3)=NCCN2)[C@@H](c2cccnc2)N1c1ccc(Br)cc1 1404899 VMGFHLULMVHHSZ-HSZRJFAPSA-N 493.792 4.932 0 50 JJAA CCCSc1nnc2c(n1)O[C@@H](C(=O)c1ccc(Br)cc1)Nc1ccccc1-2 2104352 LQYDHUBNCGNZRQ-IBGZPJMESA-N 457.353 4.817 0 50 JJAA CCc1c(C)sc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1C(N)=O 2738592 STDFIWQQKNCNEM-UHFFFAOYSA-N 479.509 4.760 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 3105503 BPVWKKZGCCSELU-UHFFFAOYSA-N 456.539 4.675 0 50 JJAA O=c1/c(=C/c2ccccc2OCCOc2ccc(Br)cc2)sc2nc3ccccc3n12 8980424 QYDKIXJRZZPGLM-JCMHNJIXSA-N 493.382 4.677 0 50 JJAA CC(=O)Nc1ccc(CN2CCC([C@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)s1 11965608 FFKREWKFOZOISE-SANMLTNESA-N 497.684 4.843 0 50 JJAA CC(C)CC[C@@]1(C2CCN(C(=O)c3ccccc3Cl)CC2)NC(=O)N(Cc2ccccn2)C1=O 11966164 GOQZQZVIPBMLKP-SANMLTNESA-N 483.012 4.514 0 50 JJAA Cc1ccc([C@H](C)CCN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)o1 12039595 TZMJRXYFZNDVQP-JOCHJYFZSA-N 475.633 4.855 0 50 JJAA Cc1c(C(=O)N[C@H]2CCOC(C)(C)C2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12078268 XQRZUPCMLJABCI-KRWDZBQOSA-N 463.607 4.823 0 50 JJAA CC(C)NS(=O)(=O)c1cc(NCc2cccs2)cc(C(=O)N[C@@H](C)c2ccccc2)c1 14732015 MIPXDNUBCVAZCO-KRWDZBQOSA-N 457.621 4.538 0 50 JJAA Cc1c(C(=O)NCC2(c3ccccc3)CCOCC2)sc2ncnc(NCCc3ccccn3)c12 14999777 NOSKUHBKQFMSBI-UHFFFAOYSA-N 487.629 4.528 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15008735 DQBACRCIRSBSFV-QVKFZJNVSA-N 473.019 4.769 0 50 JJAA C[C@H](Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238923879 PXQVEEGGBCBFCF-BQFCYCMXSA-N 483.948 4.888 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)NCC[C@@H](Cc3ccccc3)c3ccco3)CCSCC2)o1 1776111376 RRNARSWVQPNJIW-NRFANRHFSA-N 481.614 4.935 0 50 JJAA O=C(N[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2cccnc2)CC1 1875252933 YIZLVCJJNVJAGL-QHCPKHFHSA-N 485.481 4.998 0 50 JJAA COc1ccc(OC)c([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1 1169046 PPZVDCWKFGWIRQ-KRWDZBQOSA-N 461.341 4.543 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 2858628 BYJDWCAAEDZXGQ-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1 8916627 SUVBDWQXLWTGRI-NDEPHWFRSA-N 470.592 4.873 0 50 JJAA COc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)c1 11789117 BCGRQKNLENKONE-HHHXNRCGSA-N 473.617 4.694 0 50 JJAA O=C(NCCc1ccc(F)cc1)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 12056377 QODINVPANCVTKJ-UHFFFAOYSA-N 462.521 4.621 0 50 JJAA CCn1nc(C)c(CNC2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)c1C 12219304 PPZIFFAHVLTWBA-UHFFFAOYSA-N 461.610 4.539 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@H]1CCCO1 14537106 XLONHHWJPYZGPU-HXUWFJFHSA-N 464.566 4.855 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)CCn2c(C)nc4ccccc42)CC3)cc1Cl 15006255 NDMNFCKHOQZTHC-IBGZPJMESA-N 480.996 4.664 0 50 JJAA O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3cccs3)CC2)C(=O)N1C1CCCC1 19219886 GQJOZMRSBHPPFV-VWLOTQADSA-N 455.599 4.575 0 50 JJAA CC(=O)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 44563907 CPWPSDGLXXKBKZ-HPQIJTKRSA-N 462.542 4.662 0 50 JJAA in-vitro Cc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)C[C@H](c4ccc(OC(C)C)cc4)C3=O)cc2)cc1 101329580 HLYNXUYJQCFMLC-XMMPIXPASA-N 478.570 4.630 0 50 JJAA O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4nccs4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 245255015 DORMNIVSDNEPEU-PBTAIUJSSA-N 481.599 4.939 0 50 JJAA C[C@@H](CCC(=O)NC[C@@H]1CCCO1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162668 WPOPXDVTRVDMCA-NGUMREBYSA-N 475.714 4.689 0 50 JJAA Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)c12 486561041 FEPSDXZJIKKCEA-GOSISDBHSA-N 474.540 4.675 0 50 JJAA O=C(C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1C[C@@H]2CC[C@@H](N=c3[nH]c(Cl)nc4c3CCC4)[C@H]2C1 1875338450 YLIDDZZAEIIKBF-AHHYDGQUSA-N 457.062 4.686 0 50 JJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1 678831 IWHCTOQBIJIXBX-UHFFFAOYSA-N 468.804 4.838 0 50 JJAA COC(=O)c1cc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)cc(C(=O)OC)c1 997066 UGRZEIWIJAUPKA-UHFFFAOYSA-N 470.481 4.736 0 50 JJAA O=C(Nc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cc1 1075637 CDKUPDNMADFJPC-UHFFFAOYSA-N 478.448 4.530 0 50 JJAA Cc1ccc(Cl)cc1N1CCN(C(=O)CSCc2ccccc2Br)CC1 1147012 WTTLRXSCWOKISX-UHFFFAOYSA-N 453.833 4.993 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(Cl)c(Cl)c2)cc1 1148245 BKJJDAJLEVVICU-UHFFFAOYSA-N 469.434 4.942 0 50 JJAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc1 1207513 DYVAYIQRQAWUQH-UHFFFAOYSA-N 483.501 4.685 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OS(C)(=O)=O 2823333 UCQFTNSJPWOZLQ-LDADJPATSA-N 477.966 4.719 0 50 JJAA Cc1ccc2nc(N3CCC(C(=O)NCc4cccc(OC(F)(F)F)c4)CC3)nc(C)c2c1 12161598 VYWKSXYTJQFLAL-UHFFFAOYSA-N 458.484 4.678 0 50 JJAA CCCN(C[C@@H]1CCCO1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12441485 FDCGDZDAGRZLNS-MHZLTWQESA-N 450.623 4.804 0 50 JJAA O=C(c1cc2nccc(-c3ccc4ccccc4c3)n2n1)N1CC[C@H](C(F)(F)F)n2nccc21 13644422 NIMYXXJYDGLDEE-HXUWFJFHSA-N 462.435 4.900 0 50 JJAA CN(C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14743062 VFTLFCDBGWRKJF-JYFHCDHNSA-N 477.624 4.564 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCN(C5CCCC5)CC4)c3C3CC3)n2)c(C)s1 14991920 QQCRJLPWBWNBGS-UHFFFAOYSA-N 476.650 4.585 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 15002356 MJGLUBKKZZUPQU-AREMUKBSSA-N 471.630 4.682 0 50 JJAA CCc1cc(C)cc(OCCOc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)c1 15769310 UBCOQGPWTYGCSU-UQQQWYQISA-N 456.567 4.786 0 50 JJAA C[C@H](C(=O)Nc1ccc(Br)cc1)n1ccc(C(=O)Nc2ccc(Br)cc2)n1 20617529 CHRVTTJXRLCXGL-GFCCVEGCSA-N 492.171 4.860 0 50 JJAA Cc1cc(N2CCN(c3ccccn3)CC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 21799090 HKAUNOVNVVFNAY-UHFFFAOYSA-N 456.447 4.584 0 50 JJAA Cn1c(=O)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2ccccc21 263585006 DBBPEIJOTGLBGP-GOSISDBHSA-N 459.885 4.570 0 50 JJAA biogenic O=C(N=c1[nH]nc(COc2ccc(Cl)cc2)s1)NCc1c(F)cc(C(F)(F)F)cc1F 1875330487 ZPXKHJCHMXEHEG-UHFFFAOYSA-N 478.830 4.811 0 50 JJAA Cc1ccc([C@H]2CCCCN2C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 1875334781 DWYCWZMTYQXQGP-XMMPIXPASA-N 492.597 4.934 0 50 JJAA Cn1nc(CC(C)(C)C)cc1NC(=O)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820198 FPZPSYNSOTXBQC-UHFFFAOYSA-N 451.398 4.536 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OC 652527 PXXDEDPUHBTLKL-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)C2CCCCC2)cc1 658233 GBLADDYAYCCOGK-UHFFFAOYSA-N 465.413 4.720 0 50 JJAA CCOC(=O)c1cc([C@@H]2COc3ccccc3O2)sc1NC(=S)NC(=O)c1ccccc1 1060898 LZAKBQFDZHXZBB-SFHVURJKSA-N 468.556 4.564 0 50 JJAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 1111648 XLFMQJZBODPBHC-UHFFFAOYSA-N 457.423 4.945 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 1114014 RBJMUPLJEHIRDT-UHFFFAOYSA-N 493.629 4.708 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 1186469 ONPKGEQWJKWBNR-UHFFFAOYSA-N 462.930 4.712 0 50 JJAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1221225 STPQFGFUNQJHAD-UHFFFAOYSA-N 461.996 4.890 0 50 JJAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NCCCO)cc1 2282650 PJODPYZLBLFCFX-KGENOOAVSA-N 473.356 4.831 0 50 JJAA CCC[C@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C(N)=O)C1 2764396 LLKQPCBNSJCTOV-NSHDSACASA-N 468.360 4.609 0 50 JJAA O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCCCn1ccnc1 6250831 IXDAQHWLBMMRTG-UHFFFAOYSA-N 487.379 4.636 0 50 JJAA Cc1ccccc1OCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(C)C)cc1 8871717 YFPYSINVKRIHGQ-XHPQRKPJSA-N 472.585 4.996 0 50 JJAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 8969727 BAJQEWBTLBYVTQ-ZHACJKMWSA-N 464.494 4.940 0 50 JJAA CC(=O)Nc1ccc(CN2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)cc1 12191528 OODHOQLSMISHRD-UHFFFAOYSA-N 489.591 4.667 0 50 JJAA O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc3ccccc3n12 13232949 MVJGKXOYTGEEMY-HYARGMPZSA-N 454.942 4.963 0 50 JJAA CC1(C)C[C@](CCNC(=O)CC[C@@]2(Cc3ccsc3)CCC(=O)N2)(c2ccccc2)CCO1 14884730 VQNMMJOQHSPSMC-SXOMAYOGSA-N 468.663 4.753 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(F)cc2F)n1C[C@@H]1CCCO1 14990636 NJOMIIVASYRPDU-NRFANRHFSA-N 458.578 4.968 0 50 JJAA O=C(c1ccoc1)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 19146394 LCVHXCMTWOLUTA-UHFFFAOYSA-N 480.008 4.939 0 50 JJAA COc1ccccc1[C@@H]1CN(CC(=O)N[C@H](CCn2ccnc2)c2ccccc2)Cc2ccccc2O1 104548645 BXQJVHWWXBQJOX-UHSQPCAPSA-N 496.611 4.775 0 50 JJAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)C1=O 912696546 RWHFVKAFJBHFNM-GDLZYMKVSA-N 489.535 4.789 0 50 JJAA Cc1ccc(C(=O)N2C[C@@H]3[C@@H](CC[C@H]3NC(=O)c3c(F)ccc4occc34)C2)c2ncccc12 1875326465 CZQOIQGEWWIDHX-SAWYMBPVSA-N 457.505 4.709 0 50 JJAA Cc1cccc(Cn2c(=O)oc3cc(NC(=O)[C@H](N)c4ccc(C(F)(F)F)cc4)ccc32)c1 1875345417 ZZCMEAILHLUNCK-OAQYLSRUSA-N 455.436 4.609 0 50 JJAA COc1ccc([C@@H](NC(=O)N[C@@H]2CCCN(C3CCCCC3)C2)c2ccccc2OC)cc1 2325829622 NYXSSXHJBQZVAP-QFQXNSOFSA-N 451.611 4.890 0 50 JJAA Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12 949341 YKJGBVDQWKYXBT-UHFFFAOYSA-N 463.584 4.999 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2)cc1C 1075577 NKAKQKSBLZJBDT-UHFFFAOYSA-N 474.582 4.986 0 50 JJAA CSc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1127900 RKKGSYGLSUTUHS-KRWDZBQOSA-N 456.589 4.994 0 50 JJAA Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2)n1C 1128780 DYFCZKCGDYESGY-AWEZNQCLSA-N 461.385 4.757 0 50 JJAA Cc1ccc(CN(c2ccc(C(=O)Nc3cccc(Br)c3)cc2)S(C)(=O)=O)cc1 1146569 VSNVMMMLWNNKBL-UHFFFAOYSA-N 473.392 4.976 0 50 JJAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCC(=O)OCc1ccccc1 1464032 ASCPZDBQTLZRER-UHFFFAOYSA-N 472.493 4.916 0 50 JJAA biogenic O=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)c2cccc(Br)c2)cc1 2841427 KDPPNQHXZAHBAB-JOCHJYFZSA-N 465.347 4.745 0 50 JJAA aggregator COc1ccc(NC(=O)CCC(=O)O[C@H](C)C(=O)c2ccc(OCc3ccccc3)cc2)cc1 9371629 KDJUQEYQIMYQQT-LJQANCHMSA-N 461.514 4.808 0 50 JJAA O=C(NCCOCCOCCNC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 11917701 OHBMGHNCFNILOL-UHFFFAOYSA-N 486.572 4.969 0 50 JJAA CSc1ccc2cc(CNCc3cccc(C(F)(F)F)c3)c(N3CCN(C(C)=O)CC3)nc2c1 12034951 IALGMOQSHZWHAK-UHFFFAOYSA-N 488.579 4.934 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12038249 DUQGJVRUHAOYGR-FREGXXQWSA-N 468.597 4.933 0 50 JJAA O=C(NCc1ccc(C(F)(F)F)cc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12457284 JBDFEPBSLGLEBF-UHFFFAOYSA-N 475.511 4.538 0 50 JJAA CC(C)CC[C@@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(Cc2ccccn2)C1=O 14881344 IIYOMGRPPNNIRA-DEOSSOPVSA-N 489.041 4.576 0 50 JJAA CC(=O)Nc1cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)cc2ncn(CCc3ccccn3)c12 15001646 NFZOGIWUEQQROT-UHFFFAOYSA-N 499.468 4.720 0 50 JJAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Br 15768340 OASLBFDKRPJOTG-DEDYPNTBSA-N 465.303 4.557 0 50 JJAA Cc1nc(CN(C)[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)cs1 20994895 MWLBNODYOHPEJH-HXUWFJFHSA-N 464.660 4.845 0 50 JJAA O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 110009065 VEDLJBFCVIPRHQ-MRXNPFEDSA-N 493.489 4.848 0 50 JJAA COc1ccc(CNC2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)c(OC)c1 299770868 RRPBYTIXPVKYOB-OAQYLSRUSA-N 473.617 4.953 0 50 JJAA O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(F)cc1)c1ccc2ccccc2c1 1857798359 AFVTWECPLKLUQZ-GOSISDBHSA-N 460.741 4.879 0 50 JJAA COc1cccc(OC)c1S(=O)(=O)N(C)[C@H](c1ccccc1)c1ccccc1Br 1875306983 RZYXPFXHPFFLSX-OAQYLSRUSA-N 476.392 4.876 0 50 JJAA Cc1cc(Br)c2[nH]nc(NC(=O)C[C@H](CN)c3ccc(Br)s3)c2c1 2325861187 IDHREKHUOGWMES-SECBINFHSA-N 472.206 4.529 0 50 JJAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 1112586 XJKDROZGDDEFBC-UHFFFAOYSA-N 481.318 4.561 0 50 JJAA CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Br)cc1 1136153 IGNILOJIMSHDSI-UHFFFAOYSA-N 473.348 4.705 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(Br)cc1 1145128 ITZKZRDXTAOWKJ-UHFFFAOYSA-N 484.354 4.962 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 1167790 UUSYQCJINFMRNZ-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA Cc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O 8997646 PDYXYPKVUYSKGI-DHZHZOJOSA-N 465.294 4.864 0 50 JJAA Cc1oc(-c2ccccc2NS(C)(=O)=O)nc1CN(C)Cc1ccc(OC(F)(F)F)cc1 11785281 UFIVNTCLNXDAPP-UHFFFAOYSA-N 469.485 4.552 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CSc2ccccn2)O3)c1 11912795 WPVWRAVQBFJMLF-GOSISDBHSA-N 470.978 4.631 0 50 JJAA CCN(CC)C(=O)[C@H]1CCCN(Cc2cc3cc(C)ccc3n(Cc3cccc(F)c3)c2=O)C1 12150330 OPAABTNXXXBJAO-QFIPXVFZSA-N 463.597 4.578 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(Cc2cnn(C)c2C)C3)s1 12450221 JNRSSGGGQRJRJF-NRFANRHFSA-N 480.678 4.881 0 50 JJAA CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CC(c1ccccc1)c1ccccc1)CC2 14539016 MYGABBVNWCHRTH-UHFFFAOYSA-N 453.586 4.747 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(C(=O)O)cc2)cc1 15767869 MPQSPLZHSSZNIC-KGENOOAVSA-N 495.329 4.566 0 50 JJAA CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)n1 17360410 WAFUNWOGJXKSSJ-UHFFFAOYSA-N 488.038 4.760 0 50 JJAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 18089335 ZZUYSBIPQNGZFH-VOBQZIQPSA-N 456.336 4.636 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3ccon3)ccc2c1NC(=O)c1cccc(Cl)c1 55072575 BNZCZCRIQZKWAV-UHFFFAOYSA-N 470.938 4.609 0 50 JJAA O=C(NC[C@H]1CCCN(Cc2nc3cc(Br)ccc3o2)C1)Nc1ccc(F)cc1 1875353389 QZIWGWOFJJMHCE-CQSZACIVSA-N 461.335 4.763 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccc(F)cc1 632059 ZEMHZKMAQXSDDL-UHFFFAOYSA-N 451.548 4.806 0 50 JJAA Cc1c(Br)c(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3)n2)s1 2731462 TZGXLQCAOMLBQP-UHFFFAOYSA-N 480.342 4.780 0 50 JJAA Cc1nn(CCNC(=O)c2ccc(COc3ccccc3Br)o2)c(C)c1Br 2796873 KXGGNFVXQLGUDR-UHFFFAOYSA-N 497.187 4.627 0 50 JJAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cc(C4CC4)nc4ccccc24)C3)cc1 11838506 UTTBBAZLXQQMEG-NRFANRHFSA-N 498.604 4.916 0 50 JJAA COc1cccc(CCNC2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)c1 12242889 MJIIRRTYDUXEIQ-JOCHJYFZSA-N 457.618 4.987 0 50 JJAA COc1ccc(CC(=O)NC[C@@H]2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cc1 12244903 CHISOFBQYFVGFU-IBGZPJMESA-N 455.963 4.942 0 50 JJAA CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 12383046 IPLDKTBTTKQCMF-UHFFFAOYSA-N 457.574 4.790 0 50 JJAA C[C@@H](NC(=O)c1ccc(N2CCC(N(CCO)Cc3ccccc3)CC2)cc1)c1ccccc1 12513067 VVSBBZRGOXNIPI-HSZRJFAPSA-N 457.618 4.641 0 50 JJAA Cc1cc(C)n(Cn2nc(C)c(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4C(C)C)c2C)n1 13961343 XFDNXXFVRXPKHE-UHFFFAOYSA-N 460.586 4.583 0 50 JJAA COc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1 22130527 WEQWFYRXSQBSKB-KGENOOAVSA-N 451.320 4.867 0 50 JJAA O=C(O)CC/C=C\CC[C@@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1 43898760 IOFUFYLETVNNRF-PGQDDCLNSA-N 477.601 4.730 0 50 JJAA in-vitro Cc1nc(CN(C)Cc2ccc(C(=O)N[C@H](c3ccccc3)c3ccc(Cl)cc3)c(=O)[nH]2)cs1 55053155 AWNQDQBXHNGFCY-XMMPIXPASA-N 493.032 4.945 0 50 JJAA COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 105311221 ZBYJZCKAAWONOE-WUEYEGCSSA-N 475.970 4.646 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239174471 QBPAGUHCYLRMKQ-OPLYSGQSSA-N 453.325 4.803 0 50 JJAA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O 252441209 KHHCHMMZQMHIEE-UYIRHUHPSA-N 494.632 4.625 0 50 JJAA Cc1cc2oc(C(=O)NC[C@@H](c3cccc(C(F)(F)F)c3)N(C)C)cc(=O)c2cc1Cl 252499452 SAUXKYKODVAREE-KRWDZBQOSA-N 452.860 4.806 0 50 JJAA COc1ccnc(CN2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c1OC 1857696882 PHOSPEMGVWZTNU-QHCPKHFHSA-N 453.627 4.561 0 50 JJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 674744 BZCUQOXBMFDERE-UHFFFAOYSA-N 464.587 4.753 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2)cc1OC 1143887 XPBXASSFZSKVOT-UHFFFAOYSA-N 476.554 4.691 0 50 JJAA CSc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1162041 FIVFTIJHAWBBHU-UHFFFAOYSA-N 475.035 4.934 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1F 1190494 IHPAURDHEOMOTL-AWEZNQCLSA-N 455.169 4.892 0 50 JJAA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1c(F)cc(F)cc1Br 2055629 UPEFSNKEUBXBHP-UHFFFAOYSA-N 477.025 4.652 0 50 JJAA Cc1ccc(N2C(=O)[C@H]3C(=O)Oc4ccc(Br)cc4[C@@H]3C3(CCCC3)C2=O)cc1 2864517 HYEQEJPIQSBNNK-OALUTQOASA-N 454.320 4.510 0 50 JJAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCC2 2876546 URLYUKNLTDJPHU-WBVHZDCISA-N 489.523 4.835 0 50 JJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2879606 INNWUPSOPLDPGT-UHFFFAOYSA-N 469.722 4.956 0 50 JJAA COc1ccc([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)Cc2ccccc2)cc1OC 12371228 MKOKOOKWSOFDPP-LJQANCHMSA-N 490.419 4.771 0 50 JJAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)C1 12438045 IYIKRDISMYVALH-RUZDIDTESA-N 451.954 4.758 0 50 JJAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(C)cc4)CC3)C2=O)c1 14532328 ANEKIIDXIUEJQN-UHFFFAOYSA-N 463.622 4.849 0 50 JJAA O=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1ccc(Br)cc1Cl 20435679 QQVVSCTWQDCFGD-UHFFFAOYSA-N 466.851 4.627 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 137733199 AFNZTVBMNIRERZ-BHIFYINESA-N 468.431 4.632 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc(OC)c1OC 253415107 ZRAWZNDFONIPGO-SFHVURJKSA-N 458.466 4.927 0 50 JJAA biogenic COc1ccc(CCN2C[C@@H](c3nc(-c4ccccc4OCc4ccccc4)no3)CC2=O)cc1OC 904463028 HHIHYBJCMIPPOX-QFIPXVFZSA-N 499.567 4.891 0 50 JJAA C[C@@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)c1ccc2c(c1)CC(=O)N2 1875329691 DENLUWBIRULNAH-DLAYMKIGSA-N 481.596 4.985 0 50 JJAA C[C@H](NC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1)[C@@H]1CCN(Cc2ccccc2)C1 1875335489 OEERWXUXJJNVND-SIKLNZKXSA-N 452.668 4.822 0 50 JJAA COc1ccc(CCCN(C)C(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1Br 2332239431 SQCINMDDRAJUIC-UHFFFAOYSA-N 460.347 4.702 0 50 JJAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 687427 FWKHKGRFRANNHR-IBGZPJMESA-N 465.623 4.753 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCCC3)n2)cc1OC 919838 VAEBRPRUFHGMAL-UHFFFAOYSA-N 455.502 4.674 0 50 JJAA COC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1119277 KGNBWGWCFTVEEZ-UHFFFAOYSA-N 486.977 4.577 0 50 JJAA Cc1cccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c1C 1124548 VAGWGLYGIPRBIR-ZWKOTPCHSA-N 456.608 4.559 0 50 JJAA CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 1128500 YXGDPWJXQAZLCZ-UHFFFAOYSA-N 482.606 4.790 0 50 JJAA Cc1nn(Cn2nc(C)c(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)c2C)c(C)c1Br 2731030 YXVKCORSFBHFAF-QZTJIDSGSA-N 476.806 4.977 0 50 JJAA CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2ccc(C)cc2Cl)CC1 8598588 MFWHSZCPGXGSCI-UHFFFAOYSA-N 465.985 4.956 0 50 JJAA O=C(Cc1ccc(N2CCC(NCc3scnc3-c3ccccc3)CC2)cc1)N1CCCC1 11785557 AUGYHKUKFXNZFZ-UHFFFAOYSA-N 460.647 4.734 0 50 JJAA COc1ccccc1[C@H]1CCCN1C1CCN(c2ccc(CC(=O)NCc3ccccn3)cc2)CC1 11912881 PQRMAXPPCOEAMQ-MUUNZHRXSA-N 484.644 4.755 0 50 JJAA O=C(c1cccc(F)c1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 11976095 AFBQGJFJFHJACG-AREMUKBSSA-N 489.591 4.521 0 50 JJAA Cc1csc([C@H](C)N(C)C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)n1 12130226 IWJAWYXRRSCCMS-HNNXBMFYSA-N 452.609 4.914 0 50 JJAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)n1 12204555 ZGZKQPMWKPQNIW-RUZDIDTESA-N 451.574 4.640 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2ccc(SC)cc2)CC3)cc1Cl 12454857 XBLQAYPHIMJTCL-IBGZPJMESA-N 459.011 4.880 0 50 JJAA CCC[C@@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 55042411 WIXDFPMQTATJTN-CIKANIEGSA-N 487.088 4.553 0 50 JJAA CC(C)(C)OC(=O)N([C@@H](CCC(N)=O)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1 55168222 YXPOYDJKLMBRPW-DEOSSOPVSA-N 488.584 4.934 0 50 JJAA NC(=O)[C@H](Cc1ccccc1)NCc1cc2ccc(F)cc2nc1OCCSc1ccccc1 826607805 WGCPCCZVPABCCB-VWLOTQADSA-N 475.589 4.731 0 50 JJAA COc1cccc([C@@]2(C)CCN(c3ncnc4c3cnn4-c3cccc(Br)c3)C2)c1 1776002740 AUMKYNODJIOVNA-QHCPKHFHSA-N 464.367 4.755 0 50 JJAA C[C@H](CO)[C@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)[nH]n1)c1ccc(Br)cc1 2325875967 HICOYGAAGUDDLY-BLVKFPJESA-N 482.300 4.958 0 50 JJAA CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2)C(C(=O)NCc2ccccc2)=C(C)N1 644817 DUDGGSQLXLBLNA-UHFFFAOYSA-N 451.570 4.554 0 50 JJAA CCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(Cl)cc2)cc1 655949 MPUUZBAGCDMXPP-UHFFFAOYSA-N 485.005 4.519 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br 674470 DTQBNPSHLDUYAN-UHFFFAOYSA-N 451.386 4.575 0 50 JJAA CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1C 1104710 HGMLNTVYMVEITP-UHFFFAOYSA-N 459.413 4.770 0 50 JJAA Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 1199510 DVISWCIZKRUHLX-UHFFFAOYSA-N 455.605 4.936 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCCOc1ccccc1 2096062 JSVFIYVYMHWRIE-UHFFFAOYSA-N 491.638 4.613 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4CC(C)C)c3N2)cc1 2792290 PHVLXDVEPOFTDP-HOTGVXAUSA-N 452.506 4.755 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2F)cc1 2858228 LROYQWZOAWKBFE-DEOSSOPVSA-N 462.546 4.898 0 50 JJAA COC(=O)[C@@H]1C(=O)Oc2ccc3ccccc3c2[C@@H]1[C@@H](C)C(=O)c1ccc(Br)cc1 13576744 XEORBFKZSBAWIA-YIILKADPSA-N 467.315 4.913 0 50 JJAA CCc1ccc(CNc2cc(C(=O)Nc3cccc(SC)c3)cc(S(=O)(=O)NC)c2)cc1 14540023 RYZYGCYRLBWPTH-UHFFFAOYSA-N 469.632 4.743 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14742349 KZGURWKRGQWHOK-UHFFFAOYSA-N 473.573 4.774 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccsc1)CC2 14743770 XORNIAQRQTUBRK-UHFFFAOYSA-N 477.630 4.737 0 50 JJAA CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@@H]1c1ccc2c(c1)OCO2 15016707 RYTMYGAAQYYPPH-JOCHJYFZSA-N 450.520 4.604 0 50 JJAA Cc1cccc(N2C(=O)NC(=O)[C@@](CCc3ccccn3)(Cc3ccc(C(C)C)cc3)C2=O)c1 16293305 RGGHOZGNZKAZOC-MUUNZHRXSA-N 455.558 4.958 0 50 JJAA O[C@@H](c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2)c1c(F)cccc1Cl 55107622 AYVRCBQQKMPMDG-DEOSSOPVSA-N 464.928 4.536 0 50 JJAA C=CC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccc(C)c3)nn2Cc2ccccc2)cc1 195709594 HCOHRXPKNDRNKG-UHFFFAOYSA-N 450.542 4.961 0 50 JJAA CC(C)(C)OC(=O)C1CCC(NC(=O)N2CC[C@H](c3cccc(Br)c3)C2)CC1 1230495537 GNDABCIZTDNIKK-RMXPPQQLSA-N 451.405 4.849 0 50 JJAA O=C(NC[C@H]1CCCN1C1CCCCC1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 1465554307 FBVXYZYGWTZKDO-OAQYLSRUSA-N 455.990 4.906 0 50 JJAA CC(C)(C)n1cc(C(=O)Nc2ccc3nc(CN4CCOCC4)[nH]c3c2)c(-c2ccccc2Cl)n1 1875256686 SWWJROQOSYPMSC-UHFFFAOYSA-N 493.011 4.919 0 50 JJAA O=C(CN1CCCCCCC1)Nc1ccc(NC(=O)NC[C@@H](O)c2ccc(Cl)c(F)c2)cc1 1875327150 SDTRPNCSXSFGMP-JOCHJYFZSA-N 476.980 4.539 0 50 JJAA CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)Cc2ccccc21 1875352052 RNMCDHDAZKICDQ-NRFANRHFSA-N 469.545 4.673 0 50 JJAA COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2Cc2cn3cc(Cl)ccc3n2)cc1O 2325876243 OHGGOQZMOXQQML-NRFANRHFSA-N 479.964 4.758 0 50 JJAA COc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)NC2=S)c1 1137333 SZYRYNJNCWTDMD-CIAFOILYSA-N 465.962 4.587 0 50 JJAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 1150146 ARODFRKUZFYZBK-UHFFFAOYSA-N 480.586 4.541 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2OC)cc1 1152717 ZTTTTYFROBJPNH-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 4163809 PPVREXQSNPWRNV-DBXWQHBBSA-N 464.827 4.704 0 50 JJAA C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O 8417703 WBQXQPVNRFHHAS-ZDUSSCGKSA-N 493.313 4.757 0 50 JJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)Cc1ccc3c(c1)OCO3)C2 11783225 MTMVIPIWRSTLCL-UHFFFAOYSA-N 481.932 4.717 0 50 JJAA Cc1cccc(-c2nc3cc4c(cc3cc2CN(CCN(C)C)C(=O)[C@@H]2CCCO2)CCC4)c1 11785977 QHIAQWFISKXIJJ-MHZLTWQESA-N 457.618 4.768 0 50 JJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN([C@H]2CCc4ccccc4C2)CC3)cc1 14532357 JNSGOHRIFGVEMG-SANMLTNESA-N 489.660 4.550 0 50 JJAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(-c3ccccc3)cc1)CC2 14537259 SFTDCBKWONMGQE-UHFFFAOYSA-N 453.586 4.825 0 50 JJAA COc1cccc(Nc2c(C(=O)O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)O)c4)cc23)c1 214468942 ZQNONGZZCZBCLH-UHFFFAOYSA-N 492.509 4.525 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)NC[C@H]3CCC[C@H]3c3ccccc3)CC2)cc1F 1470313026 VPNYGVCCBIOAHK-RPWUZVMVSA-N 451.586 4.756 0 50 JJAA O=C1CC[C@H](c2noc(CCCc3ccc4c(c3)-c3ccccc3C4)n2)CN1CC1CCOCC1 2325757645 BCXULMAOGZYPAG-DEOSSOPVSA-N 471.601 4.949 0 50 JJAA O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O 2325877440 RGZHEYVEVOWMET-UIOOFZCWSA-N 466.537 4.513 0 50 JJAA CC[C@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O 955608 WBVZKMVUCDCKGZ-LJQANCHMSA-N 491.569 4.722 0 50 JJAA COc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1012513 GWZXMQLYWMFSEK-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA Cc1ccccc1CN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccc(Cl)cc1 1143236 HVJLAGNENJNWQU-UHFFFAOYSA-N 464.921 4.756 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cn(C(C)=O)nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2 1168811 UFLOUZQYTVXGRO-DEOSSOPVSA-N 486.557 4.618 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2)cc1 1171876 WEDMAHXHFZIUCU-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CC(C)c1ccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1 2858976 NHEJDLZCYUMAAR-UHFFFAOYSA-N 459.793 4.631 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 2868988 UDSCUPLHRSEVGO-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1c[nH]c2ccccc12 9382288 LWOKZVQCGLZDJA-UHFFFAOYSA-N 456.369 4.940 0 50 JJAA CCN(Cc1ccccc1)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 11788020 NEJIOIKHGROEQS-XMMPIXPASA-N 493.648 4.532 0 50 JJAA COCCCn1c(C)cc(=O)c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c1CC1CCCC1 11838442 BEUNUAKSOIRCQN-UHFFFAOYSA-N 479.665 4.505 0 50 JJAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2ccccc2Cl)C(=O)N1C1CCCC1 11882438 AUSXNZAAXWCZFN-YIXXDRMTSA-N 480.008 4.818 0 50 JJAA CCN(CC)CCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 11910536 RZDWWCXRRAVIPG-RUZDIDTESA-N 497.611 4.885 0 50 JJAA COc1cc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc(OC)c1 11913478 KIXLDEADQHDBKX-UHFFFAOYSA-N 489.616 4.537 0 50 JJAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1 12042954 SUTWDXNYHUWJFD-MHZLTWQESA-N 494.639 4.648 0 50 JJAA CCOc1ccc2nc(SCC(=O)NCCc3ccc(OCC)c(OCC)c3)sc2c1 12412327 JACSKWVJZHGUOJ-UHFFFAOYSA-N 460.621 4.943 0 50 JJAA COc1ccc2cc([C@@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NC(C)(C)C)c3=O)ccc2c1 12451121 QPYGLZQZARHBPG-QGZVFWFLSA-N 463.578 4.610 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C(=O)c1cc(NC(C)=O)c2c(c1)ncn2CCc1ccccn1 12727019 YGZZTNLWMNQEHT-VWLOTQADSA-N 483.572 4.618 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3ccc4c(c3)CCO4)CC2)N(C)C(=O)c2ccco2)c1 14963814 ORYQDTHKAHGYMJ-SANMLTNESA-N 474.601 4.819 0 50 JJAA O=C1N/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1c1ccccc1 16213950 OGLSOPBLFUOPOZ-KGENOOAVSA-N 496.304 4.968 0 50 JJAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3c(C)cccc3Cl)n2)ccc1C 16650881 YAWACWYXHKSBFT-MRXNPFEDSA-N 452.942 4.729 0 50 JJAA CCOc1ccc(-n2c(-c3ccc(Br)cc3)nn(CN3CCOCC3)c2=S)cc1 21539826 NJAJUZXIMMTMJG-UHFFFAOYSA-N 475.412 4.521 0 50 JJAA CCOC(=O)c1c(CNC(C)C)n(-c2ccccc2)c2cc(Br)c(OC)c(O)c12 23549844 DZWLIWBSAAXBAJ-UHFFFAOYSA-N 461.356 4.782 0 50 JJAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 101074178 RHJSDIDKWOVFIR-IRXDYDNUSA-N 475.770 4.835 0 50 JJAA CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 238924232 RERZBPOOKQSLED-JYJNAYRXSA-N 463.958 4.564 0 50 JJAA biogenic CCOC(=O)c1ccc2nc(C(=O)NCC3(O)CCCC3)n(Cc3ccc(-c4ccccc4)cc3)c2c1 1775996526 HNENRQVWEIKCPN-UHFFFAOYSA-N 497.595 4.963 0 50 JJAA COc1ccc(-c2csc3ncnc(N[C@H](CN4CCN(C)CC4)c4ccc(OC)cc4)c23)cc1 1875252302 DWJJVGXJQYSNOI-XMMPIXPASA-N 489.645 4.776 0 50 JJAA O=C(N[C@@]1(C(=O)O)CCc2cc(Br)ccc2C1)c1ccc2nc(-c3ccccc3)[nH]c2c1 2325877581 VEHJAFHMGQBBKE-VWLOTQADSA-N 490.357 4.735 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@@H]3C(F)(F)F)c(OC)c1 646984 BLPNWOCPESHUJL-PKOBYXMFSA-N 464.419 4.952 0 50 JJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O 955581 XJNJUOQSJUEPPV-UHFFFAOYSA-N 467.572 4.619 0 50 JJAA CCOC(=O)C1=C(CSc2nc3ccccc3o2)NC(=O)N[C@@H]1c1cc(OCC)ccc1OCC 1067221 ZZNISPPBOVYQST-JOCHJYFZSA-N 497.573 4.589 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1078526 KERZKCOHRRYRJT-UHFFFAOYSA-N 464.465 4.791 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1OC 1128115 MIXFXRFJVXHLTJ-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(Cl)cc1Cl 1178695 KLTMXFUXJFGDSJ-UHFFFAOYSA-N 460.321 4.993 0 50 JJAA COc1ccc(N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 1232876 MDXHDWCQUWRPFP-OAHLLOKOSA-N 452.563 4.996 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 1817452 WSBFTTGETQBSHE-LJJBLSSYSA-N 481.017 4.575 0 50 JJAA COCCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(OC)cc3)cc12 2107271 YKLGRUISCFUCKO-UHFFFAOYSA-N 463.280 4.535 0 50 JJAA biogenic COC(=O)c1c(N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2688306 GLVHNXZFTRSSRD-SFHVURJKSA-N 461.798 4.952 0 50 JJAA O=C(Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1)c1ccncc1 2931045 BFZUAYYNEOEQIR-UHFFFAOYSA-N 451.280 4.725 0 50 JJAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)C1CCCCC1 11910294 HAYTXZCTYPQABJ-SFHVURJKSA-N 468.545 4.754 0 50 JJAA O=C(c1cncs1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12245422 DIEHLRUOXINQQR-UHFFFAOYSA-N 450.495 4.505 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3c(C)n[nH]c3C)ccc2c1NC(=O)c1cccc(C)c1C 14888194 CHEDCCPOZJYLNH-UHFFFAOYSA-N 491.617 4.924 0 50 JJAA COc1ccc2c(c1)O[C@H](C)CN(CCC(=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1)C2 14991272 VBPXCVHWHAIKRX-DVECYGJZSA-N 466.553 4.739 0 50 JJAA CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccnc1 15230516 SZNCBBBBBAVCNJ-UHFFFAOYSA-N 459.531 4.999 0 50 JJAA CCCn1ncc2c(C(=O)N3CCN(c4cc(C)c5ccccc5n4)CC3)cc(C3CC3)nc21 20607051 JSFDZOKTHNZEOG-UHFFFAOYSA-N 454.578 4.538 0 50 JJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCC1(c2ccccc2)CCOCC1 39489813 PNFBUCKFSLDHHC-RUZDIDTESA-N 462.615 4.548 0 50 JJAA C[C@@H](CCC(=O)NC[C@H]1CCCO1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525684 WPOPXDVTRVDMCA-JFQRNOEJSA-N 475.714 4.689 0 50 JJAA C[C@@H](CCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1)N(C)C(=O)OC(C)(C)C 1875325256 KGHDLUXRZWMZJF-IBGZPJMESA-N 465.598 4.529 0 50 JJAA O=C1CSc2nc(N3CCC(c4nc5cc(C(F)(F)F)ccc5s4)CC3)ncc2N1 1875362440 FHELSQQVWVUNHL-UHFFFAOYSA-N 451.499 4.533 0 50 JJAA O=S1(=O)CC[C@@H](Cc2nnc(Sc3ncnc4scc(-c5ccc(Cl)cc5)c34)o2)C1 2325723337 MIJUDIOPZGCLSW-NSHDSACASA-N 479.008 4.523 0 50 JJAA N[C@@H](C(=O)Nc1nnc(-c2cc(Cl)cc(Cl)c2)s1)c1cccc(Br)c1 2325869738 ZFRLHKXRSFVOEI-CYBMUJFWSA-N 458.168 4.913 0 50 JJAA O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827054 ZRFXITGWMDMBAO-UHFFFAOYSA-N 471.258 4.762 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc(OC)c1OC 881722 KRIRPYLNAYRAAU-UHFFFAOYSA-N 477.542 4.956 0 50 JJAA COc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1cccs1 1066635 YVWCURRUWRCFDO-UHFFFAOYSA-N 459.980 4.718 0 50 JJAA O=C(C[C@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc(Br)c1 1130085 YTYHRQZREAKLBN-RUZDIDTESA-N 464.359 4.889 0 50 JJAA Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1 2864346 CTFYTCZXADCHEW-UHFFFAOYSA-N 452.557 4.750 0 50 JJAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc(Br)cc2)s1 9087051 PNHSVRCZZGJXER-UHFFFAOYSA-N 462.394 4.847 0 50 JJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl)N1CCN(c2ccc(F)cc2)CC1 13634400 PBJQOBWWEVDWOQ-UHFFFAOYSA-N 493.848 4.763 0 50 JJAA COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](N2CCc3ccccc3C2)C4)cc1 14994170 KROPBPDWETUOSO-JOCHJYFZSA-N 471.626 4.625 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)cc(F)c2)C4)cs1 15002355 XSOBRMXMUVHVQM-PXAZEXFGSA-N 472.586 4.758 0 50 JJAA CSc1ccccc1C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cc3ccccc3[nH]2)C1 20782073 KIWYWLUDNNKUSJ-UHFFFAOYSA-N 470.598 4.722 0 50 JJAA COc1ccccc1[C@@H](NC(=O)NCc1ccccc1COCc1ccccc1)c1nccn1C 915702853 BBXMLJJFLMDIDN-AREMUKBSSA-N 470.573 4.734 0 50 JJAA COc1cccc(-c2nc(-c3c[nH]c4cc(C(=O)O)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526366 CQLUPTNMZDYHLW-UHFFFAOYSA-N 457.442 4.566 0 50 JJAA Cc1cc(C(=O)N[C@H](CNC(=O)c2cccc(O)c2C)c2ccc3ccccc3c2)cnc1F 1875389609 VFOZYWHCODIDCB-HSZRJFAPSA-N 457.505 4.597 0 50 JJAA CCC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 694033 KOMCOOGTEGPZDU-UHFFFAOYSA-N 459.369 4.568 0 50 JJAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2)n1C 1115397 RJACPBUICPTWCN-UHFFFAOYSA-N 461.385 4.504 0 50 JJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 1121279 IIEKMQWXNNXDGH-UHFFFAOYSA-N 466.603 4.657 0 50 JJAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(Br)s1 1137284 YVKLRNVFGGCNSN-JOCHJYFZSA-N 456.361 4.561 0 50 JJAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 9850139 QDVGOANWKWYZEQ-UHFFFAOYSA-N 492.626 4.615 0 50 JJAA CC(C)C[C@@]1(C2CCN(Cc3ccc(O)c(Cl)c3)CC2)NC(=O)N(CCc2cccs2)C1=O 12165356 ZRSMBNSKENKDKM-VWLOTQADSA-N 490.069 4.899 0 50 JJAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NC2CCCC2)C1 12279368 FZDXBKOBMXIKQM-LJQANCHMSA-N 450.579 4.752 0 50 JJAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2cccc3ccccc23)CC(=O)N(Cc2ccncc2)C1=O 12454234 KHNPLFDAOMPKTF-WJOKGBTCSA-N 491.591 4.789 0 50 JJAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)c3ccc5c(c3)OCO5)C4)cccc2n1 14530508 OPKDNPLDVOQDAZ-UHFFFAOYSA-N 493.563 4.709 0 50 JJAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccsc4)CC3)C2=O)c1 14531665 PWDALDIXPJBJNB-UHFFFAOYSA-N 455.624 4.602 0 50 JJAA COCCCN1C(=O)c2cccc(N3CCN(Cc4ccc(-c5cccc(Cl)c5)o4)CC3)c2C1=O 14881555 CSTKJXQNKLIYBV-UHFFFAOYSA-N 493.991 4.555 0 50 JJAA Cc1nn(-c2ccccc2)c(O)c1[C@H](c1ccccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O 100958069 LIHSAWGPEYQXCL-RUZDIDTESA-N 452.514 4.560 0 50 JJAA CCOC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2C[C@@H](O)[C@]2(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@H]12 254509584 KIRFLCKWEBLZMD-LDNSVTHPSA-N 494.669 4.718 0 50 JJAA COCCn1cc(CCCC(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc21 1775942339 BCEAFSMAESSDEV-RZFKFIIISA-N 487.644 4.941 0 50 JJAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3cccc(Br)c3)nc2-c2ccccc2)o1 1857526953 VUSNDMUIIVBGRQ-UHFFFAOYSA-N 453.292 4.978 0 50 JJAA Cc1csc(N2CCC(C(=O)N3c4ccccc4CC[C@@H]3C(=O)Nc3ccccc3C)CC2)n1 1875253180 NFOMZSXPAYOFJX-XMMPIXPASA-N 474.630 4.963 0 50 JJAA COc1ccc(OC)c(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)c1 1875306956 QXXDDYYCPIVUOF-JOCHJYFZSA-N 476.392 4.876 0 50 JJAA O=C(N=c1cc(-c2ccc(Cl)cc2Cl)[nH][nH]1)[C@H]1C[C@@]12CCN(C(=O)OCc1ccccc1)C2 2325875695 ZRPRRLBSASNVCK-HOYKHHGWSA-N 485.371 4.793 0 50 JJAA Cc1c(Cl)cccc1NC(=O)Cn1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O 956578 OGOFEBFCQSKCBM-UHFFFAOYSA-N 466.950 4.619 0 50 JJAA CCCc1cc(C(N)=O)c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)s1 1073894 CQXJUIPKOQRCCA-UHFFFAOYSA-N 459.527 4.996 0 50 JJAA COC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 1074921 UDFLRCZHXYEJNF-UHFFFAOYSA-N 493.368 4.614 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc(F)cc1 1135182 AELPLYDDEAOTHP-UHFFFAOYSA-N 475.350 4.734 0 50 JJAA COc1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 1135370 XRGVCSVGYIBMFU-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccc(Br)cc1 1176905 ZWWJWWGMWSTZSL-UHFFFAOYSA-N 460.378 4.890 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@H]2C(=O)Nc1ccc2sc(C)nc2c1 11872626 FKVYZDRRWCAHFY-IBGZPJMESA-N 481.618 4.871 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccsc2)CC3)c1 11910902 PEPWKEQWILDPTJ-QFIPXVFZSA-N 451.640 4.532 0 50 JJAA CCC[C@]1(C2CCN(C(=O)c3ccc(C)cc3C)CC2)NC(=O)N(CCc2cccs2)C1=O 12099252 DNQORWKQDGHWHZ-AREMUKBSSA-N 467.635 4.551 0 50 JJAA O=C(Cc1ccc(N2CCC(NCc3cnn(-c4ccc(F)cc4)c3)CC2)cc1)NCc1ccccc1 14975631 XPJCWZWDIVGRLI-UHFFFAOYSA-N 497.618 4.629 0 50 JJAA OC1(c2ccc3c(c2)CN(Cc2cccn2-c2ccccn2)CCO3)CCN(c2ccccc2F)CC1 14993848 FMQWJLQYQWHGDE-UHFFFAOYSA-N 498.602 4.894 0 50 JJAA Cn1c(C2CCC2)nc2cc(C(=O)N3CC=C(c4ccccc4)CC3)cc(NC(=O)[C@H]3CCCO3)c21 14998376 BQMKTGHMBWOLEU-RUZDIDTESA-N 484.600 4.888 0 50 JJAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5ccccc5F)cc4c3)CC2)o1 15005065 RBHHDAMUPXGZHQ-UHFFFAOYSA-N 476.548 4.929 0 50 JJAA Cc1cc(=O)oc2cc(NC(=S)NCCCn3nc(C(F)(F)F)c(Cl)c3C)ccc12 16346274 NSWSFGKKMSDESQ-UHFFFAOYSA-N 458.893 4.655 0 50 JJAA Cc1c(C(N)=O)sc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(=O)OC(C)C 20294895 WSVQHSDAQUCDMT-UHFFFAOYSA-N 450.560 4.881 0 50 JJAA O=C(CCCOc1ccc(Cl)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3 20435890 YBLLHGKNTKWLOG-UHFFFAOYSA-N 470.403 4.845 0 50 JJAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 1072942 RMEBLBDZRGUWLZ-YLJYHZDGSA-N 458.484 4.836 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C)cc2)cc1 1167141 IIKWEAUYHXRQGP-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2C1=O 1268787 CIFPEMLYKZHDPL-UHFFFAOYSA-N 474.325 4.606 0 50 JJAA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@H]1c1cc(C)ccc1C 1423138 ADZIFSDZYDYNQJ-FQEVSTJZSA-N 453.589 4.877 0 50 JJAA CCCOC(=O)c1c(NC(=O)[C@@]2(C)CC2(Br)Br)sc(C)c1C 2091459 HEIQRZFOUFPTTJ-CQSZACIVSA-N 453.196 4.766 0 50 JJAA CCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 2185711 PWGVOMCRNOYXSC-FPWWFTSNSA-N 451.522 4.615 0 50 JJAA Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NC[C@@H](C)c4ccccc4)cc3nc2s1 8592875 SUIGYQDGVCVPMW-QGZVFWFLSA-N 469.570 4.890 0 50 JJAA aggregator Cc1oc(-c2ccccc2NC(=O)c2ccccn2)nc1CNC(=O)Cc1c[nH]c2ccccc12 11911159 HOICALLZTYTSKB-UHFFFAOYSA-N 465.513 4.638 0 50 JJAA Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)c1ccc2c(c1)CCCN2C 12128097 VOMLLRCPTLQMJW-UHFFFAOYSA-N 458.562 4.701 0 50 JJAA Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 13958313 NTKHDBYBZNSMAM-UHFFFAOYSA-N 472.309 4.576 0 50 JJAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCCC(C)C)cnc2n1Cc1ccccc1 14752985 CGZAWGQMQSGMKG-UHFFFAOYSA-N 471.561 4.977 0 50 JJAA CCC(CC)C(=O)NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1 14987420 UXBXPFIRTOCKNI-UHFFFAOYSA-N 469.577 4.526 0 50 JJAA COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC 19362693 JQSAYKKFZOSZGJ-UHFFFAOYSA-N 468.544 4.898 0 50 JJAA biogenic,world Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccco5)CC4)cc3n2)cc1C 54975067 LXDNSRBIPXXNLC-UHFFFAOYSA-N 483.494 4.583 0 50 JJAA CCCCCCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216045084 CSKLHTVQWNNLDU-QYOFDKIESA-N 470.007 4.945 0 50 JJAA COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc(OC)c1OC 226208920 MQRWPTUYZOFTRN-BVZFJXPGSA-N 450.491 4.865 0 50 JJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1 253427072 KXTPHRGVEZAQAB-JOCHJYFZSA-N 496.585 4.569 0 50 JJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257346969 JVPOBDYNYZIHLF-OFRUSSTMSA-N 492.653 4.894 0 50 JJAA C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4ccc5c(c4)-c4ccccc4C5)CC3)cc2NC1=O 727390038 PIYYHAYDAQPSFR-QGZVFWFLSA-N 466.537 4.712 0 50 JJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@H]3CC(=O)[C@]2(O)C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1848443699 QQQWWULPCZSUFF-YKGWWZFDSA-N 488.665 4.659 0 50 JJAA CN(CC1CCN(c2nc(Cl)nc3c2CCC3)CC1)C(=O)CC12CC3CC(CC(C3)C1)C2 1875337624 BPLDJSLIDGYSIQ-UHFFFAOYSA-N 457.062 4.900 0 50 JJAA CCSc1ccc(Cc2nc(-c3cc(OC)ccn3)nn2C[C@H]2CCCO2)c(Br)c1 1875348615 WXWGZXOJZRPSAX-QGZVFWFLSA-N 489.439 4.993 0 50 JJAA CN(C[C@@H](O)COc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2cnc3ccccc32)cc1 2325770841 NHXCHLBBVRQJKU-LJQANCHMSA-N 469.463 4.556 0 50 JJAA C[C@H](NC(=O)C[C@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cc1Br 2325876882 DEEGWONVFZCIEZ-JSGCOSHPSA-N 469.173 4.722 0 50 JJAA CCc1cc2c(=O)n(NC(=O)c3ccc(COc4ccccc4Cl)cc3)c(C)nc2s1 655474 DHDMGIAKDCXEIE-UHFFFAOYSA-N 453.951 4.945 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C(=O)OC(C)(C)C)c1C 657205 GVILCEOKMBSHFR-UHFFFAOYSA-N 458.330 4.796 0 50 JJAA CC(C)COc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccccc2)cc1 820041 VBLFHCXBKJPSDV-OEAKJJBVSA-N 458.514 4.860 0 50 JJAA C[C@@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)C(=O)Nc1nccs1 2863201 LTUBTTGPJKMZLN-CQSZACIVSA-N 482.656 4.961 0 50 JJAA CC(C)COC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9301909 JGZLOKHVEFRYGO-JQOQJDEVSA-N 464.971 4.677 0 50 JJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)CC3CCCC3)c(N3CCCC3)nc2c1 11789049 LDTPPICBVXVLQG-DEOSSOPVSA-N 451.611 4.932 0 50 JJAA O=C(/C=C/c1ccccc1Cl)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1 14973839 RHSUJKQKUSMBEV-DRUFCSCSSA-N 469.010 4.581 0 50 JJAA O=C(N[C@H]1CCc2ccccc21)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 169763997 QEGRXEFPECWKNB-UGKGYDQZSA-N 470.598 4.672 0 50 JJAA CC(C)Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cc4cc(Br)ccc4[nH]3)C2=O)cc1 1875362765 RSFIWJMWORXUEH-XMMPIXPASA-N 482.378 4.779 0 50 JJAA COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1 710976 VDSHKNCTIOLKKQ-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)c1 1146146 BTYZMONYGDXXFW-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA CN(c1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 2931178 RDHOJFMTVSBUHH-UHFFFAOYSA-N 461.008 4.687 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2979938 BSDDIQUWXPDMDU-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 12133586 BPADUQXFWFOEIS-MHZLTWQESA-N 498.631 4.824 0 50 JJAA c1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)nc1 12247922 RRHRYGZMAPGAJJ-HSZRJFAPSA-N 455.672 4.904 0 50 JJAA CC(C)Cn1cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)c(=O)c(C(=O)N2CCCCCC2)c1 12450946 XZXRLVKGCJOZNH-URXFXBBRSA-N 467.654 4.633 0 50 JJAA O=C(NCc1ccco1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 13131001 CXYCCXJOVBCIBB-HZPDHXFCSA-N 469.261 4.829 0 50 JJAA O=C(c1ccc2[nH]ccc2c1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14534833 CUPZZSFKKGHFCR-UHFFFAOYSA-N 498.602 4.820 0 50 JJAA COc1ccccc1NC(=O)c1nc2ccc(Cl)cc2nc1CC(=O)C(=O)Nc1ccc(C)cc1 25574203 IACAZGJZJPQZAI-UHFFFAOYSA-N 488.931 4.603 0 50 JJAA CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964934 MCYCUINXRFLGCR-PZUNEJSGSA-N 469.647 4.702 0 50 JJAA Cc1cc(NC(=O)N[C@H]2CCC(C)(C)C[C@@H]2C)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 1875332603 AJRFRUVKWLTITM-JTSKRJEESA-N 471.623 4.987 0 50 JJAA O=S(=O)(Cc1cccc2nsnc12)N[C@H](CC(F)(F)F)c1ccc(Br)cc1 2325877110 JMFPKYLFPQQJPR-CQSZACIVSA-N 480.331 4.567 0 50 JJAA Cc1ccc(S(=O)(=O)N(Cc2ccco2)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 629615 BAYVKBSYCYFVRS-OAQYLSRUSA-N 474.582 4.948 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 707571 GFZMROJQEFRBJJ-FGEXJBCWSA-N 461.439 4.845 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 866623 DTFCZBSRKTXCRW-LQDNNDEMSA-N 491.328 4.862 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Br)cc2)cc1 1075881 MSZNZNZKWNHFCB-UHFFFAOYSA-N 475.364 4.535 0 50 JJAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)c1 1147762 AESZXVFSHREYEL-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA CSc1ccc(Cl)c(C(=O)NC(=S)Nc2ccc(I)cc2)c1 8450833 ZJGHFYTWBYWVKN-UHFFFAOYSA-N 462.765 4.793 0 50 JJAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 9013045 YGZTZFHPMDKSPT-UHFFFAOYSA-N 459.011 4.620 0 50 JJAA O=C1CCN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1Cc1cc2c(cc1Cl)OCO2 12125445 DDKDFIXCLDCVBN-UHFFFAOYSA-N 480.923 4.750 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1OC 16188715 WDFWJUHIULQOCI-UHFFFAOYSA-N 494.491 4.800 0 50 JJAA COc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)ccc2N2CCCCC2)cc1 16400781 KFZXBHIMNITMST-FGZHOGPDSA-N 479.577 4.767 0 50 JJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCc2cccs2)cc1 16447982 PVNQDJIPXLPADF-HSZRJFAPSA-N 493.585 4.564 0 50 JJAA Cc1cc(N2CCN(C(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)CC2)n2ncnc2n1 302934528 HDSOUNAFUGNURC-UHFFFAOYSA-N 499.578 4.764 0 50 JJAA CCOC(=O)c1cc(Br)ccc1NC(=O)Cc1cc(Br)ccc1F 1360971059 WJEPZDVFGSFLKJ-UHFFFAOYSA-N 459.109 4.709 0 50 JJAA CC(=O)N(Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)cc1)C(C)C 1475925026 HMQYEPLBDSNPMR-UHFFFAOYSA-N 457.596 4.804 0 50 JJAA COc1ccccc1[C@H](CCNC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1ccco1 1776111897 WJMGWABWRRESNV-FQEVSTJZSA-N 497.613 4.749 0 50 JJAA CCOC(=O)C1=C(CSc2nc3ccccc3o2)NC(=O)N[C@H]1c1cc(OCC)ccc1OCC 1067219 ZZNISPPBOVYQST-QFIPXVFZSA-N 497.573 4.589 0 50 JJAA COc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 1112851 KNDNZCOAYLKZSL-UHFFFAOYSA-N 463.584 4.966 0 50 JJAA CCOc1ccc2nc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)OCC(F)(F)C(F)F)sc2c1 1446330 UQXVGQJHRNOSDU-QWHCGFSZSA-N 460.449 4.660 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)Nc1ccccc1 2880981 SYQMNJBHDFOYJQ-UHFFFAOYSA-N 463.328 4.950 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Cl)cc2C)cc1 2982505 PLFVZWVRFHWDHN-UHFFFAOYSA-N 469.006 4.737 0 50 JJAA COc1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(OC)c(OC)c2)(C4)C3)cc1OC 9910377 WHAMBKMOKFPCIX-UHFFFAOYSA-N 494.588 4.885 0 50 JJAA O=S(=O)(c1ccccc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 14986900 IOZYFWXRKVZITB-JOCHJYFZSA-N 457.617 4.740 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(F)cc2F)C4)cs1 15004561 ZHIJBSHSMYNHFS-WBMJQRKESA-N 472.586 4.758 0 50 JJAA CCC[C@@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2 16361006 BUJSDNCGRMNZNC-VBSWXYJSSA-N 499.706 4.949 0 50 JJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ccccc2O)CC1 20168659 DFMGLMYRIZDQRP-UHFFFAOYSA-N 467.616 4.816 0 50 JJAA COCCC(=O)Nc1cc(C(=O)N2CCC[C@H]2c2nccs2)cc2nc(-c3ccccc3)n(C)c12 20599580 CAKHEJJORPBADG-NRFANRHFSA-N 489.601 4.649 0 50 JJAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101199135 ORXGQFLYYWQGBQ-DOQQYFFYSA-N 461.517 4.897 0 50 JJAA COc1cccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4C(=O)O)Oc4ccccc4[C@H]3C2)c1 248247073 MVCRBDJMNCHZKT-NLFFAJNJSA-N 460.486 4.653 0 50 JJAA biogenic O=C(Cc1csc(-c2ccc3c(c2)OCCO3)n1)N(Cc1ccc2c(c1)OCCO2)C1CCCC1 1875254182 QROXNIXBXLDKQJ-UHFFFAOYSA-N 492.597 4.866 0 50 JJAA O=C(Nc1cccc(CS(=O)(=O)C2CCCCC2)c1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1 1875328336 LWIBOBZBPTYNPR-UHFFFAOYSA-N 464.591 4.849 0 50 JJAA FC(F)(F)[C@@H]1CCCN(c2nc(Sc3ccccn3)nc(Sc3ccccn3)n2)C1 1875391170 XSERWOGNJPLBHF-CYBMUJFWSA-N 450.515 4.743 0 50 JJAA C[C@H]1COC[C@H](C)N1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3[C@@H](C)COC[C@H]3C)cc2)cc1 640660 AUJCRXRWNRSLNF-XSDIEEQYSA-N 480.609 4.560 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1OC 824093 MSVIHYZTBRMGOL-UHFFFAOYSA-N 476.554 4.691 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1061283 FDRRVTBMWJTKIO-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 1104012 XTYUEBBOTVMXRC-UHFFFAOYSA-N 455.407 4.633 0 50 JJAA CCOc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OCc1cccc2ccccc12 1212823 FSGMSSGTCGLFNX-ODLFYWEKSA-N 467.319 4.760 0 50 JJAA CCOCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=S 9972900 UTUHYFXHOGDAME-RBBKRZOGSA-N 453.995 4.691 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(C(F)(F)F)cc1 15004443 LQINTNZMJLOVAL-KRWDZBQOSA-N 454.876 4.758 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1cc(Cl)cc(Cl)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1Cl 136473550 NKBSJPBWGADGGE-OKZBNKHCSA-N 471.171 4.836 0 50 JJAA COc1ccc([C@@H](C)N(C)C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)cc1 299771847 ZCTFKNHGGZMWLW-DNOBIOAJSA-N 483.008 4.898 0 50 JJAA CC(C)(C)OC(=O)N1CCOC[C@H](Cc2nc(-c3ccccc3Cl)nn2CC2CCC2)C1 1875346847 CMSNRHZXFQWOAH-GOSISDBHSA-N 461.006 4.825 0 50 JJAA CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3Cl)ccc2Br)CC1 1135961 GEXMIRJEBPBICY-UHFFFAOYSA-N 471.804 4.775 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc2)cc1 1154998 ALIVFIQGOYPYDN-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOC(=O)c1sc(N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 1446734 QZTACTFWFAODBA-HNNXBMFYSA-N 487.833 4.680 0 50 JJAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@@H](C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12 2118721 IDPOBLGKQBGXKZ-KPQWGBOZSA-N 491.584 4.775 0 50 JJAA biogenic NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(F)cc4)nc23)sc2c1CCCC2 2786545 DPKLPSWLEWXPNS-UHFFFAOYSA-N 485.491 4.765 0 50 JJAA CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 2976076 XCMFEPUXGXWFHP-OAQYLSRUSA-N 474.395 4.927 0 50 JJAA O=C(N[C@H](Oc1ccccc1)C(Br)(Br)Br)c1ccccc1 3142303 CKSBNLHCEFLJLW-CQSZACIVSA-N 477.978 4.660 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)n(C)n1 12218963 RACCTOJWTURFDE-RXSCDKOLSA-N 488.607 4.661 0 50 JJAA Cc1cc(C)n2nc(C(=O)N(Cc3cccc(OCCc4ccsc4)c3)C[C@H]3CCCO3)cc2n1 12244461 BUELGDWEEPROKR-XMMPIXPASA-N 490.629 4.851 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)COc3ccccc3)c(O)c2)cc1O 13898232 AIVWGOXHWGZETM-UHFFFAOYSA-N 498.535 4.724 0 50 JJAA CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 13960542 WHGRZLYSJYUADE-AREMUKBSSA-N 461.606 4.545 0 50 JJAA COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 14009766 POTJWMYDKPHZPK-RGVLZGJSSA-N 478.888 4.723 0 50 JJAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 25579551 NHUKNEVZDXEQPP-MRXNPFEDSA-N 468.834 4.543 0 50 JJAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc2ccccc12 32573431 RPBQRKYDMUZYEJ-UPVQGACJSA-N 455.524 4.727 0 50 JJAA CCNC(=O)COc1ccc(-c2cccs2)cc1CN1CCN(c2cccc(C)c2C)CC1 55036079 LJONZBVTZSMQHD-UHFFFAOYSA-N 463.647 4.869 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229968385 XCAQZBSZLIKKDG-YTFSRNRJSA-N 476.916 4.568 0 50 JJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cl)cc1Cl 239433147 XHCOOTMPBPAPBF-JKVVEPAHSA-N 496.346 4.591 0 50 JJAA COc1cc(/C=C/CN2CCC[C@@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)ccc1O 252448886 LLNZFEFBTAHAOJ-PURBIHQZSA-N 455.624 4.663 0 50 JJAA Cc1noc2ncc(NC(=O)c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)cc12 725736970 CGHKKGNJMYCBBQ-UHFFFAOYSA-N 482.949 4.578 0 50 JJAA O=C(OCc1ccccc1)N1CCN(c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)CC1 1775988749 FZCFKYICVHHJCV-UHFFFAOYSA-N 483.359 4.557 0 50 JJAA CCOc1cc2c(cc1NC(=O)c1ccccc1Cn1cc([C@@](C)(O)c3ccccc3)nn1)O[C@@H](C)C2 2325852751 RFGKTNITZAOJSF-SLQAJWMNSA-N 498.583 4.557 0 50 JJAA NC(=O)c1c(NC(=O)COc2ccc3ccccc3c2Br)sc2c1CCCC2 671146 VCKNOHMLWSVIBF-UHFFFAOYSA-N 459.365 4.659 0 50 JJAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 675461 NHYMIWUNHAOEAX-UHFFFAOYSA-N 459.365 4.522 0 50 JJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3n2)cc1 1076602 MJAPIIOEQJPTHP-UHFFFAOYSA-N 473.924 4.614 0 50 JJAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 1142005 YSKUYMKAPFLBHS-INIZCTEOSA-N 489.391 4.506 0 50 JJAA COc1cc(C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc(OC)c1OC 2140598 PHMOTRQOYZOFTQ-UHFFFAOYSA-N 460.482 4.937 0 50 JJAA biogenic COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2238675 YJRKGCXQFMFTNK-FCHUYYIVSA-N 476.945 4.992 0 50 JJAA O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCCCC1)c1ccccc1 9066261 QPZNATILBAIQIO-AREMUKBSSA-N 469.585 4.683 0 50 JJAA CCn1c2ccccc2c2cc(NC(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 9372995 QFJHVUGFMTUQDO-UHFFFAOYSA-N 494.642 4.644 0 50 JJAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N(Cc3ccccc3)CC3CC3)c21 11784681 LZBPLEZREOHUFI-UHFFFAOYSA-N 497.599 4.756 0 50 JJAA COc1cccc(C[C@]2(CCC(=O)N(C)CCC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)c1 12036149 QCPXOVJPVQBHRH-YDLSVGCOSA-N 452.639 4.732 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1S(=O)(=O)N1CCCCC1 12462402 OXQLPZUXHOQTPT-UHFFFAOYSA-N 477.586 4.674 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCC(C)C)cnc2n1CCCc1ccccc1 14531070 RVWWWALZYMIVOP-QFIPXVFZSA-N 478.593 4.641 0 50 JJAA O=C(NCc1cccc2ccccc12)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14740934 VFGAMFHJQMRNKA-LOSJGSFVSA-N 496.586 4.767 0 50 JJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cc4ccccc4[nH]2)CC3)cc1 14745553 ZCQOSRPUIVGQEI-UHFFFAOYSA-N 488.632 4.674 0 50 JJAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 14754139 RKEGCCHPJFLFSW-UHFFFAOYSA-N 457.574 4.667 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2CCOC(C)(C)C2)CC1 14885712 AWGZFZRRXLZGNF-RCZVLFRGSA-N 484.612 4.854 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H]3c3nc4ccc(F)cc4[nH]3)CCC(=O)N2)cc1 14994066 JRRIGGOYEBRMKD-GJZUVCINSA-N 480.609 4.759 0 50 JJAA CC(=O)c1ccc(OCC(=O)NC[C@@H]2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cc1 14998500 LPEYIESDMNJFLX-FQEVSTJZSA-N 483.973 4.972 0 50 JJAA N=C(S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 36048036 YZFSNINMRWTTNF-XZOQPEGZSA-N 472.545 4.977 0 50 JJAA C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N1CC[C@H](c2ccccc2)[C@H](NC(=O)C(F)(F)F)C1 1473656598 PJPNTHOKHYNANO-NIKGAXFTSA-N 478.902 4.988 0 50 JJAA COc1cc(NC(=O)CNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(OC)c1 1875306299 ZVZJTOLVGWQTRA-UHFFFAOYSA-N 476.639 4.991 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3n2)cc1 845171 WHNCCASBJPONLV-UHFFFAOYSA-N 452.436 4.622 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CC[C@H](C)C2 1065205 VIBNADIXLPSBSV-JTQLQIEISA-N 473.542 4.898 0 50 JJAA Cc1ccccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2982138 APLGKAVXBAXSNQ-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA CN1CCc2c(n(C[C@@H](O)Cn3cnc(-c4ccccc4)c3-c3ccccc3)c3ccccc23)C1=O 9075610 GEMYLMLESXPANP-QHCPKHFHSA-N 476.580 4.861 0 50 JJAA Cc1cc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)n(-c2ccccc2)n1 12845631 FZRNKKWZOYRQCD-FUHWJXTLSA-N 456.428 4.883 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 12854246 OEGDGRZIPGYGGM-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA Cc1ccc(C[C@@]2(CCC(=O)N(C)Cc3csc(-c4cccs4)n3)CCC(=O)N2)cc1 14992833 CQTRMDGFOYXWEA-DEOSSOPVSA-N 453.633 4.810 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2c(F)cccc2F)C4)cs1 20210329 SAGLBTIJVXPDJN-GXTWGEPZSA-N 472.586 4.758 0 50 JJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257347620 NGLATYRFOKIITK-DVOUQURRSA-N 462.627 4.928 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@H]([C@H](C)CCC(=O)O)CC[C@@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257355582 BKPNMUHLOXZELU-MUAIUVCXSA-N 492.653 4.590 0 50 JJAA O=C(C[C@H]1NC(=O)c2ccccc21)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 299766775 RXUJEXLNCMGFGX-JOCHJYFZSA-N 493.608 4.570 0 50 JJAA COc1c(-c2nn3c([C@@H]4CCCN(C)C4)nnc3s2)cc2ccccc2c1Br 951726947 RGCKAFJSCNRPFV-CYBMUJFWSA-N 458.385 4.586 0 50 JJAA Cc1ccc(C(=O)Nc2c(N)nc(-c3ccc(Br)cc3)n(-c3ccccc3)c2=O)cc1 2050024900 GYOSYGGIVQABAG-UHFFFAOYSA-N 475.346 4.805 0 50 JJAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2Cl)cc1)c1ccccc1 1142052 YXFIANMMKFTCQP-MRXNPFEDSA-N 493.412 4.728 0 50 JJAA CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 1190071 OLCMNLUIEBULJC-WMHWHAQNSA-N 451.522 4.608 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 1230298 LLMCIFWWCDLNIG-UHFFFAOYSA-N 456.372 4.935 0 50 JJAA O=C(Nc1ncn(Cc2ccccc2F)n1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 2786641 JBHNTSYEPPCABM-UHFFFAOYSA-N 499.403 4.585 0 50 JJAA COC(=O)c1c(NC(=S)Nc2ccc(OCc3ccccc3)cc2)sc(C(=O)N(C)C)c1C 2852470 GAIDVULFYSTRKV-UHFFFAOYSA-N 483.615 4.933 0 50 JJAA CCN(C(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C)c1ccccc1 9235319 NBBTVQDBKBYTFG-UHFFFAOYSA-N 451.379 4.846 0 50 JJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccnc2)cc1 9763772 YBMFNNHNZWVHLL-JOCHJYFZSA-N 495.004 4.665 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCN(c3nc(N[C@H](C)c4ccccc4)c4ccccc4n3)CC2)cc1 9891900 PGHKXXVWKLVHJS-OAQYLSRUSA-N 487.629 4.622 0 50 JJAA COc1ccccc1CCC(=O)NC[C@H](C)Oc1cccc(CN(C)Cc2ccsc2)c1 11840887 ILTUSSCEWISCPO-FQEVSTJZSA-N 452.620 4.905 0 50 JJAA Cc1cc(C(=O)N2CCCC[C@@H]2CCOc2ccc(CN(C)Cc3cccs3)cc2)n(C)n1 12279804 XJFWXESSSVNBTJ-JOCHJYFZSA-N 466.651 4.886 0 50 JJAA O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 18210048 PEELRISEZIZPNW-KPZWWZAWSA-N 480.830 4.883 0 50 JJAA aggregator CCOc1ccc(N2C(=O)[C@@H](C)S[C@@]23C(=O)N(CN2CCc4ccccc4C2)c2ccccc23)cc1 19831017 SPFZXYOEKKUHOV-OLILMLBXSA-N 499.636 4.769 0 50 JJAA CC(C)C[C@@]1(C2CCN(Cc3ccc4nsnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O 20453827 JOACDJAVFPCJEC-VWLOTQADSA-N 497.690 4.544 0 50 JJAA CC1CCC(Oc2cc(CNC(=O)N3CCC[C@H](CNC(=O)Nc4cccc(F)c4)C3)ccn2)CC1 1875342544 WMFVKNBOTMFHKD-KWLQHXCVSA-N 497.615 4.922 0 50 JJAA O=S(=O)(NC1CCCCC1)c1ccc(Oc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 786398 LGRLPQKAKFHLBK-UHFFFAOYSA-N 492.663 4.701 0 50 JJAA Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1 945354 OQTCVLTYBUXEBN-UHFFFAOYSA-N 455.605 4.936 0 50 JJAA C[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 991760 GNPHWIADACLMEH-QMMMGPOBSA-N 475.111 4.711 0 50 JJAA Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 1076963 GMGTXTGEXZCGCT-UHFFFAOYSA-N 460.559 4.704 0 50 JJAA CSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1123227 KXXCALHCRWTEJZ-HSZRJFAPSA-N 457.507 4.989 0 50 JJAA Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 1219246 ZSXVDOUNBOWOKM-UHFFFAOYSA-N 456.995 4.643 0 50 JJAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 2875546 TWKOWPQGBVYABH-UHFFFAOYSA-N 462.618 4.627 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(C)cc2)cc1 2962820 UGNYBTSKJURHBT-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 2976833 GYVOPPMKHJBIKX-QGZVFWFLSA-N 478.804 4.566 0 50 JJAA O=C1C[C@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2ccccc2Cl)C(=O)N1C1CCCC1 11882440 AUSXNZAAXWCZFN-WNCULLNHSA-N 480.008 4.818 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(Cc3cccc(OCc4ccccc4)c3)CC2)O1)c1ccco1 12244145 RPBPKYOQCSUASV-RUZDIDTESA-N 460.574 4.802 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4)c3C3CC3)n2)c(C)s1 12245876 FJEJSMDICHPGQX-QFIPXVFZSA-N 498.656 4.889 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(F)c2F)CC1 12279358 FFHYBVIMPIMHBN-XMMPIXPASA-N 463.528 4.596 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1 12467704 CNIUQKDRGHPCEU-IRXDYDNUSA-N 496.921 4.520 0 50 JJAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(CC(c1ccccc1)c1ccccc1)CC2 14751005 UNHJYEURUWALQO-UHFFFAOYSA-N 497.668 4.870 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 15002353 MJGLUBKKZZUPQU-SANMLTNESA-N 471.630 4.682 0 50 JJAA COc1cc(CN2C(=O)CC[C@@H]3CN(C/C(Cl)=C/c4ccccc4)CC[C@@H]32)cc(OC)c1OC 20452222 WPZPCVHFVBYGIQ-XIKSMFTRSA-N 485.024 4.805 0 50 JJAA O=C(CS[C@H]1CC(=O)N(c2cccc3ccccc23)C1=O)Nc1ccc(Br)cc1 95496461 RUWZQSULLWNSJK-IBGZPJMESA-N 469.360 4.606 0 50 JJAA COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1 114683303 YDRQCGICZKAGCQ-LMKMVOKYSA-N 460.509 4.603 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 226897278 QIFYGGOSVKHCEK-BHDDXSALSA-N 497.320 4.648 0 50 JJAA COc1cc(-c2[nH]c(-c3ccc4c(c3)CC[C@@H](C)N4C)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526371 CVAKSRBFRFPHRI-CQSZACIVSA-N 473.529 4.863 0 50 JJAA N=c1[nH]oc2cc(CNC(=O)N3CCC[C@@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)ccc12 1875302628 ZNMNUQKLAAIQSS-DEOSSOPVSA-N 488.419 4.745 0 50 JJAA C[C@@H](N[C@H](CN(C)C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(Br)c1 2325861765 ZXOKZVCXWZOSQF-KZULUSFZSA-N 459.215 4.975 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1OC 659095 MCZXCIUOJBWHJQ-KBXCAEBGSA-N 466.485 4.552 0 50 JJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)N2C(=O)CCSC2=N1 702591 JCQYYMQDKDVTMY-HXUWFJFHSA-N 471.376 4.843 0 50 JJAA COc1ccc(Cc2nn(Cc3ccccc3)c(N)c2-c2ccc(OC)c(OC)c2)cc1OC 825261 OVJDHNGKOQUXCU-UHFFFAOYSA-N 459.546 4.806 0 50 JJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC)c(OC)c4)c3N2)c1 884235 PUHCMZNOVMUSIP-XLIONFOSSA-N 476.455 4.822 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)NCc1ccc(Cl)cc1)c1cccnc1 1132217 GLHUMEHUHLKREV-UHFFFAOYSA-N 491.716 4.522 0 50 JJAA CSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccc(Br)cc1-2 1168882 AWFAFBONCFUMSV-GOSISDBHSA-N 497.378 4.726 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 2856689 RRURKUHPFQOVIY-UHFFFAOYSA-N 491.407 4.697 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 2983089 KWNJHCOCLYWTTG-UHFFFAOYSA-N 474.810 4.782 0 50 JJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1 2985657 NCBNELWFPRTFAM-UHFFFAOYSA-N 478.998 4.583 0 50 JJAA CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)C(C)C)cc1 8694329 YTMUERXJPUMUPA-VWLOTQADSA-N 489.572 4.739 0 50 JJAA Cc1cc(C)c2c(C(=O)N3CCC([C@]4(C)NC(=O)N(Cc5ccsc5)C4=O)CC3)cc(C)nc2c1 11783588 SOCJLUWSQAIFTL-MHZLTWQESA-N 490.629 4.584 0 50 JJAA CCOC(=O)[C@H]1CCCN(C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)C1 12452430 OTKPBDYIPPFYON-FQEVSTJZSA-N 488.588 4.819 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccccc3C)cnc21 14541785 SMRLSYXOIFXWOH-UHFFFAOYSA-N 486.572 4.571 0 50 JJAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1)c1cccc2ccccc12 14963611 HSLORROPZCHCLP-OAQYLSRUSA-N 458.587 4.681 0 50 JJAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccco2)c1=O 14993345 UUEMGZSCTVJTLP-VWLOTQADSA-N 475.589 4.804 0 50 JJAA CSc1ccc2cc(CNC[C@H](c3ccncc3)N3CCOCC3)c(OCC(C)C)nc2c1 20254737 GDJWDOVHKRAQHQ-RUZDIDTESA-N 466.651 4.550 0 50 JJAA COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)C2=O)cc1 101190039 FRWUBWTWOBDLHQ-FDFHNCONSA-N 452.869 4.539 0 50 JJAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc(-c3ccccc3C(=O)O)o1)CC(=O)O2 253415205 ZZJLNXREYJESFS-OAQYLSRUSA-N 485.492 4.504 0 50 JJAA biogenic O=C(COC(=O)[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O)NC1c2ccccc2-c2ccccc21 1875346795 NHZWLOVURUDJHA-FQEVSTJZSA-N 495.362 4.776 0 50 JJAA COc1ccccc1Oc1cc(-c2nc(-c3cc4cccn4c(O)n3)n([C@H]3CCCOC3)n2)ccn1 1875349022 KIUSLXPREJZOJI-IBGZPJMESA-N 484.516 4.513 0 50 JJAA CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccc(OC)cc3)ncn2c1C(=O)c1ccccc1 632493 GYIIYOMOQCYGDP-UHFFFAOYSA-N 472.497 4.594 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(Br)s1 684492 IMJPNKPWNPNBGD-KRWDZBQOSA-N 463.382 4.919 0 50 JJAA COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Br)cc1 866152 PORPROATIZNOPT-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 994498 XJSYSXHTWIZCMQ-INIZCTEOSA-N 496.976 4.798 0 50 JJAA aggregator CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Cl)c1 2853469 RURQFVWNKYKYBI-UHFFFAOYSA-N 499.338 4.964 0 50 JJAA CC(=O)c1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1 2853793 BLVNUBPUHNMCPJ-UHFFFAOYSA-N 452.805 4.824 0 50 JJAA COc1ccc(Br)cc1C(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 2879811 MOHNIPKAWPFOGJ-UHFFFAOYSA-N 457.324 4.639 0 50 JJAA O=C(Nc1cc(C(=O)Nc2ccc(O)cc2)cc(C(=O)Nc2ccc(O)cc2)c1)c1ccccc1 3144211 GYKMQVRHSGOASC-UHFFFAOYSA-N 467.481 4.855 0 50 JJAA COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC(=O)c2ccccc2)c1 9189852 MVHUPWDAOOTSLO-QHCPKHFHSA-N 474.513 4.629 0 50 JJAA CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 9426262 FMEKXYLDXSRLJO-AZZUFQGZSA-N 457.913 4.783 0 50 JJAA C[C@@H](c1nccs1)N(C)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11910442 KSYIFCXDYZJYNL-XRHLQHRESA-N 473.598 4.579 0 50 JJAA Cc1cc(C)cc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3cc(C)cc(C)c3)cc2)c1 13687840 LNRBHYJEHXCXMF-WMPKNSHKSA-N 464.606 4.624 0 50 JJAA CN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2 14743941 VCLBUVSYQMYWAH-UHFFFAOYSA-N 490.991 4.956 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@@H]1CCCO1 14744215 HBRJXYRWMGTHCQ-FKBPCVKNSA-N 462.550 4.632 0 50 JJAA Cc1cc(C)cc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 15002544 LJZGXCAKJLBKHP-NDEPHWFRSA-N 488.657 4.662 0 50 JJAA CCC(CC)C(=O)NCc1cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1 15006007 VEABUOHVEPNRRD-UHFFFAOYSA-N 456.970 4.849 0 50 JJAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1 229800549 JUSZSBMTAKZIPZ-JIMJEQGWSA-N 450.494 4.900 0 50 JJAA COc1ccc(C[C@H](C)N2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 299777997 OLFUERRCTZIHHC-QHCPKHFHSA-N 498.627 4.520 0 50 JJAA Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N1CC[C@@](O)(c2ccc(C(F)(F)F)cc2)C1 1875310765 BQNACUYMNRPZOQ-QHCPKHFHSA-N 463.500 4.525 0 50 JJAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(OC)cc2OC)cc1 843554 NVOFCQQDDIVHLH-CLJLJLNGSA-N 468.513 4.517 0 50 JJAA Cc1cccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)c1 920339 AKCGABYBHYOGIJ-UHFFFAOYSA-N 471.582 4.815 0 50 JJAA CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 1166296 NZOVVYAPRLEMEF-XWAFYUISSA-N 459.340 4.728 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1OC 2880204 ZOOKVXHCAFRNEM-UHFFFAOYSA-N 463.515 4.653 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1OC 3137382 OYORUVFDMINMHO-SFHVURJKSA-N 490.840 4.733 0 50 JJAA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3cnn2c1C(=O)c1ccc(Cl)cc1 4542515 QIESDZANEBNXFN-UHFFFAOYSA-N 450.878 4.725 0 50 JJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc(C(=O)OC)cc2)CC1 11661178 XSFCCXQDWPVTRD-UHFFFAOYSA-N 463.496 4.880 0 50 JJAA CC(=O)Nc1cc(C(=O)N2CC[C@@H](c3ccccc3F)C2)cc2ncn(Cc3ccc(F)cc3)c12 11842218 CTYFOYRBNJDRQA-LJQANCHMSA-N 474.511 4.951 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cccc(C(C)=O)c1)CC2 12041892 XGFJPHQCMRRVAY-IZLXSDGUSA-N 488.653 4.913 0 50 JJAA COc1cccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3-c3cccc(OC)c3)CC2)c1 12151849 VKJYXISLVLCCBQ-VWLOTQADSA-N 494.661 4.935 0 50 JJAA O=C1C[C@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1 13688954 IJHVMVQAASPYLT-VWLOTQADSA-N 474.988 4.620 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1Cc1ccco1 14542246 YPTXANFCJXVVDX-QGZVFWFLSA-N 490.560 4.678 0 50 JJAA Cc1ccn(CCn2c3c(cc(-c4cccc(F)c4)c2=O)CN(Cc2nc(C(C)C)cs2)CC3)n1 14731522 KYSHMJINVAZRKR-UHFFFAOYSA-N 491.636 4.998 0 50 JJAA O=C(/C=C/c1ccccc1Cl)NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F 14883997 XOAVHTONWKKGIH-DXRVJIQQSA-N 487.000 4.703 0 50 JJAA CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@H]1c1ccc2c(c1)OCO2 15016708 RYTMYGAAQYYPPH-QFIPXVFZSA-N 450.520 4.604 0 50 JJAA COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)ccc1OCc1ccccc1 22241831 CUNJCXLHIAJVEP-UHFFFAOYSA-N 499.655 4.835 0 50 JJAA C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CCO2 55132328 INOIZBDMVIRFAV-NDEPHWFRSA-N 455.558 4.553 0 50 JJAA Nc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1 68199927 XNRZJPQTMQZBCE-SFHVURJKSA-N 472.328 4.917 0 50 JJAA in-vitro COc1ccc(-c2nnc(SCC(=O)N[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)n2C[C@@H]2CCCO2)cc1 226605760 LNPNXNXVGLMQDK-DROMZSTPSA-N 484.666 4.556 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 245310292 IANPEITYHOBCRU-NXNJFABFSA-N 468.940 4.902 0 50 JJAA Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)c12 486561043 FEPSDXZJIKKCEA-SFHVURJKSA-N 474.540 4.675 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C)c4ccccc43)c2)cc1 1875279400 ALDPYPXJEHFSLZ-UHFFFAOYSA-N 485.993 4.636 0 50 JJAA NC(=O)C1(c2ccccc2)CCN(C(=O)N[C@H]2CCCc3nc(-c4ccc(F)cc4)sc32)CC1 1875333725 JHAMVUXAJRUNHJ-NRFANRHFSA-N 478.593 4.555 0 50 JJAA Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCn3cccc3C2)c1C 1875345804 JIXKKRNHEYCNNJ-UHFFFAOYSA-N 465.619 4.859 0 50 JJAA CCN(Cc1ccc(O)cc1)Cc1cc(I)c(Br)cc1F 1875346111 TUEIHMCHRPJHRA-UHFFFAOYSA-N 464.116 4.921 0 50 JJAA Cc1ccccc1[C@@H]1CCN(c2ncncc2C(=O)N2CC3(CCSCC3)[C@H]2C(C)C)C1 1875361353 XMJZJRRVOMRXRA-NFBKMPQASA-N 450.652 4.773 0 50 JJAA COC(=O)c1cccc(NC2CCN(C(=O)c3ccc4c(c3)nc(Cc3cccs3)n4C)CC2)c1 1875362724 QEXRBYBJXKAVOF-UHFFFAOYSA-N 488.613 4.729 0 50 JJAA COc1ccc(-c2c(C)oc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)cc1OC 1134225 YPDRHWYQZUBDJH-UHFFFAOYSA-N 460.482 4.908 0 50 JJAA biogenic CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1 1138228 GFYFHTCWPYYZAA-NDEPHWFRSA-N 457.526 4.720 0 50 JJAA Cc1ccc(SCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 2059713 YHHQTCAKJMCWEK-UHFFFAOYSA-N 468.644 4.716 0 50 JJAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2730391 QNZOQXJQJXUQDO-UHFFFAOYSA-N 458.472 4.792 0 50 JJAA Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cc(Br)cs1 2793314 DUUHIJBJWFLWRD-UHFFFAOYSA-N 493.330 4.936 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1Br 2985020 GTISBNWWPMBDDQ-UHFFFAOYSA-N 462.413 4.965 0 50 JJAA COc1ccccc1N1CCN(C2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)CC1 11840596 QZBZTYVKCBBJRE-XMMPIXPASA-N 498.671 4.977 0 50 JJAA COC(=O)c1cc(CNC(=O)c2ccccc2C(F)(F)F)cc(NC(=O)c2ccccc2)c1 11968311 WEEQDOUTHSONLV-UHFFFAOYSA-N 456.420 4.674 0 50 JJAA COc1ccc(OC)c(CN2CCc3c(cnc(C)c3CNC(=O)c3ccccc3SC)C2)c1 20167655 ZEKNXZCISBVNLO-UHFFFAOYSA-N 477.630 4.617 0 50 JJAA COc1cc(CN2CCOc3ccc(CN4CCOCC4)cc3C2)ccc1OCc1ccccc1 20233679 FOKNELLAGODMKT-UHFFFAOYSA-N 474.601 4.501 0 50 JJAA COC(=O)CN1[C@@H](c2cc(OC)c(OC)c(OC)c2)Nc2ccc(C)cc2[C@H]1c1ccccc1 239338972 LNADYRMJMPIHGH-VPUSJEBWSA-N 462.546 4.710 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc2c1OCO2 253406299 IVAOEQBPZQVQGJ-KRWDZBQOSA-N 460.413 4.777 0 50 JJAA biogenic Cc1csc(N2CCC(C(=O)N3c4ccccc4CC[C@@H]3C(=O)Nc3ccccc3)CC2)n1 1875253177 MAXRGVCMOAUPTR-HSZRJFAPSA-N 460.603 4.655 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(Oc2ccccc2)cc1 821124 VMWMEXLGICYTFA-UHFFFAOYSA-N 475.364 4.646 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 1147575 ULQGKOZYSTUGJG-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1OC 1307846 OPTMLVBGJHXSNZ-UHFFFAOYSA-N 481.965 4.731 0 50 JJAA CC(C)OC(=O)c1c(NC(=O)COc2ccc(I)cc2)sc2c1CCCC2 2745456 RECTYMZZHLRACP-UHFFFAOYSA-N 499.370 4.814 0 50 JJAA COc1ccc(OC)c(NC2=NC(=O)C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)c1 9329909 VUBCAJZSPQJUIG-INIZCTEOSA-N 487.887 4.815 0 50 JJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3cccc(Cl)c3)c(N3CCOCC3)nc2c1 11909897 AXAJIUOBAQLRBA-DEOSSOPVSA-N 496.007 4.555 0 50 JJAA COc1ccc(C(=O)CCC(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1 12051954 JXKPJTFSAOROQZ-QHCPKHFHSA-N 457.526 4.648 0 50 JJAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)c(CC(C)C)[nH]2)nc1-c1ccccc1 12413774 CIBNBMFCVKQLIT-UHFFFAOYSA-N 458.609 4.948 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN([C@@H](C)CCc1c[nH]c3ccccc13)CC2 14538965 QCPPRRKAPWZPAL-QFIPXVFZSA-N 487.648 4.839 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 14879630 KAVNDWRBHLPJGK-NEKDWFFYSA-N 478.564 4.527 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1 14881999 WFNAGCYYPWQMGZ-TYBKAHOSSA-N 491.035 4.709 0 50 JJAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1nc(-c2ccccc2)cs1)C3 14984909 VHMFNUGPDAGDFQ-KRWDZBQOSA-N 450.633 4.885 0 50 JJAA C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1C 15001346 MFAPRDBSWRWQBP-ZDUSSCGKSA-N 468.476 4.635 0 50 JJAA in-vitro CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1Cl 16225189 PMMFQHMYWGCKHQ-FHNWIRHTSA-N 462.333 4.702 0 50 JJAA CCn1ncc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccc(Br)cc23)c1C(N)=O 18196183 HIWMBYLFQGGTNJ-UHFFFAOYSA-N 498.768 4.885 0 50 JJAA COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccc(Br)cc43)[C@H](c3ccccc3)C2)cc1 170619964 QNDDVNLVWAUPTK-QFIPXVFZSA-N 490.357 4.796 0 50 JJAA BrC1(Br)[C@H]2C3C4[C@@H](C=C[C@H]4[C@@H]4[C@H]3C4(Br)Br)[C@H]21 254493385 OSXFFQOPSRWACT-LEJYUPJSSA-N 473.828 4.512 0 50 JJAA Cc1c(S(=O)(=O)Nc2ccc3c(c2)OCCN(C(=O)OC(C)(C)C)C3)oc2ccc(F)cc12 1875329936 LOZHUVNBGTVPNO-UHFFFAOYSA-N 476.526 4.811 0 50 JJAA Cc1cccc(CN(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 1164089 WJMCJFCLSQYOSQ-UHFFFAOYSA-N 464.921 4.756 0 50 JJAA CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2I)cc1OC 2819352 DRBMBQGEHHDQFS-UHFFFAOYSA-N 452.292 4.681 0 50 JJAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 6456678 RPOAHGXWJAKFHH-UHFFFAOYSA-N 476.389 4.662 0 50 JJAA O=C(Cn1c(SCc2cc3c(cc2Br)OCO3)nc2ccccc21)NC1CCCC1 12360405 NIFKNHSMWHAQDC-UHFFFAOYSA-N 488.407 4.879 0 50 JJAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCc2nc(-c3ccccc3)cs2)c1=O 14998263 CHXHKRPMKKAZOJ-UHFFFAOYSA-N 492.645 4.935 0 50 JJAA CC(C)Cn1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 15068024 PTFJCDBAVPRPAH-SFHVURJKSA-N 458.002 4.665 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@H](NCc1ccc(F)cc1)CC3 20909925 QYVQXVBEMVBNBU-OAQYLSRUSA-N 470.573 4.841 0 50 JJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229943236 DZYCNEOIDRKCLN-BHDDXSALSA-N 463.331 4.809 0 50 JJAA Cc1cc(NC(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)cnc1N1CCCC[C@@H]1C 1875307609 GBEVSXJVCCOXCH-AWEZNQCLSA-N 462.451 4.760 0 50 JJAA CCN(CC(F)(F)F)C(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 1875343168 FDUUSTWFZMWPOE-RBBKRZOGSA-N 464.484 4.599 0 50 JJAA Cc1ccc(-c2noc3nc(C)cc(C(=O)NCc4ccccc4CN4CCCC4=O)c23)cc1 2325722650 MCOHATQUCGVHLS-UHFFFAOYSA-N 454.530 4.559 0 50 JJAA Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2C1=O 629889 VIDZDWCIWKELCV-UHFFFAOYSA-N 478.298 4.598 0 50 JJAA CCOc1ccc([C@H]2CC(=O)N2C2(C(=O)Nc3ccc(OC)cc3)CCCCC2)cc1OC 720395 RKJALLXZQHLVAY-OAQYLSRUSA-N 452.551 4.718 0 50 JJAA COc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc(OC)c1OC 848545 UALPKGLWFNARTP-UHFFFAOYSA-N 496.829 4.940 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc(C(=O)Nc2ccccc2C)c1C 1054082 SMNZXFOEFRKACV-UHFFFAOYSA-N 470.522 4.951 0 50 JJAA COc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 1139777 RLFQSDSZUGGUHR-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1 1163111 SWOIVJFIBNCBRB-HNNXBMFYSA-N 459.365 4.741 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc2ccccc12 1172569 IVAKSCDFWWTVRS-UHFFFAOYSA-N 456.873 4.917 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 1174551 ANFRSGDMYHGKSS-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(Cn1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2sc3ccccc3c21)NC1CCCCC1 8603916 FUSGDKUIFBQAFD-UHFFFAOYSA-N 485.968 4.609 0 50 JJAA O=c1/c(=C/c2ccc(OCCOc3ccc(Br)cc3)cc2)sc2nc3ccccc3n12 9354954 CIMGXEUHCZPMMJ-JCMHNJIXSA-N 493.382 4.677 0 50 JJAA CCOCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=S 9972901 UTUHYFXHOGDAME-IFMALSPDSA-N 453.995 4.691 0 50 JJAA COc1cc(CN(C(=O)CC2CCCC2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 11815761 SXFJYGLFLXMXNW-QFIPXVFZSA-N 499.677 4.659 0 50 JJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)CCc3nc5ccccc5[nH]3)CC4)ccc2s1 12047943 RNGNOTGDHQANOK-GOSISDBHSA-N 473.602 4.681 0 50 JJAA COc1cccc(CCNC2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)c1 12242888 MJIIRRTYDUXEIQ-QFIPXVFZSA-N 457.618 4.987 0 50 JJAA COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 12381875 OGHAHSGUOHDIJX-UHFFFAOYSA-N 494.817 4.668 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(I)cc1 12436947 WSULDIIGFQANDY-JQBYJRRVSA-N 477.301 4.688 0 50 JJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(CC[C@@H](C)c5ccccc5)CC4)c3C2=O)cc1 14990701 ZRAANPUZVCQVSC-JOCHJYFZSA-N 483.612 4.807 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1N1CCc2cnn(C(=O)c3cccc(Cl)c3)c21 16677443 YEWSQFXJIPPWAB-UHFFFAOYSA-N 499.036 4.711 0 50 JJAA COc1cccc(-n2cc(CN(C)[C@@H]3CCc4c(sc5ncn(C6CCCC6)c(=O)c45)C3)cn2)c1 20117974 GFUUPCPFOJWDKT-HXUWFJFHSA-N 489.645 4.757 0 50 JJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20605213 CWCQDXIDPFYBOU-UHFFFAOYSA-N 461.412 4.778 0 50 JJAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1Cl 32587314 WXLCUMJVEDURRD-HOFKKMOUSA-N 494.035 4.628 0 50 JJAA O=C(Nc1ccc(Br)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239433030 XCRBYVLRVICDIM-OPLYSGQSSA-N 497.776 4.912 0 50 JJAA Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N[C@H](Cc1ccccc1)c1nc3ccccc3s1)C2=O 2325877443 RJOVHXRTJVMXMH-HTAPYJJXSA-N 469.566 4.689 0 50 JJAA COC(=O)c1c(NC(=O)COc2ccc(Br)cc2Cl)sc2c1CCCC2 676602 IJNFFOKQDAXUQH-UHFFFAOYSA-N 458.761 4.847 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1171460 ALVFRLGQFABELM-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2C(=O)N1Cc1ccsc1 11913497 DVCGIYNAMALBCH-UHFFFAOYSA-N 485.531 4.885 0 50 JJAA CN(Cc1ccoc1)Cc1cc(-c2csc3ccccc23)ccc1OCC(=O)NCCCO 14879307 ORLBRHNWPWJWPC-UHFFFAOYSA-N 464.587 4.671 0 50 JJAA Cc1cccc(C[C@@H](C)NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)n1 14997699 JMUCDFFNUOMJMB-LJQANCHMSA-N 478.600 4.760 0 50 JJAA CC(C)C[C@]1(C2CCN(Cc3ccc4nsnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O 20453829 JOACDJAVFPCJEC-RUZDIDTESA-N 497.690 4.544 0 50 JJAA CN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 23429100 GPSVHHWPZUWCGA-HHHXNRCGSA-N 473.617 4.516 0 50 JJAA CC(=O)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55152862 OOKLDDUPCGSDFY-XMMPIXPASA-N 456.030 4.832 0 50 JJAA CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F 95080020 MIILDBHEJQLACD-PAUNIHGJSA-N 453.300 4.878 0 50 JJAA COc1ccccc1N1CCN(c2nc(CNC(=O)[C@@H]3CC34CCCCC4)nc3ccccc23)CC1 299755311 GUHTZDOSDSENEJ-QFIPXVFZSA-N 485.632 4.552 0 50 JJAA CC(C)(C)OC(=O)N1CCc2ncc(NC(=O)N[C@H](CCO)c3cc(Cl)cc(Cl)c3)cc2C1 1875327366 WOFPLBJHXMBCHF-HXUWFJFHSA-N 495.407 4.927 0 50 JJAA CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc3c(c2)NC(=O)[C@H](C)N3C)cs1 2325862038 GZCCQVYMMCKWCH-INIZCTEOSA-N 478.574 4.578 0 50 JJAA CCOc1ccc(CCN(C)C(=O)c2cccn2-c2ccc(I)cc2)cc1 2325862268 OEUWMWRICFJETJ-UHFFFAOYSA-N 474.342 4.795 0 50 JJAA O=C(NCc1ccco1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865771 HQFCCKLODZCKDI-JQWIXIFHSA-N 475.290 4.890 0 50 JJAA CCc1cccc(C)c1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 1118797 TZBDKSJTENLHRZ-UHFFFAOYSA-N 492.432 4.905 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1 1156343 IFSUVPLZAYPLJJ-UHFFFAOYSA-N 498.033 4.996 0 50 JJAA COc1ccc(CNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1173090 WBPPENAUPYGVAS-UHFFFAOYSA-N 493.412 4.822 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1F 1187818 AFKAYYFTNRRRFO-CQSZACIVSA-N 455.169 4.892 0 50 JJAA CCOc1ccc(S(=O)(=O)Nc2cc(Br)c3oc(C)c(C(C)=O)c3c2)cc1 1208767 GZRLIFMWACFPIK-UHFFFAOYSA-N 452.326 4.906 0 50 JJAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2 12150030 DIAFMGPVQQMSJI-UHFFFAOYSA-N 482.508 4.772 0 50 JJAA COc1ccccc1CCC(=O)NCc1nc(-c2ccc(NC(=O)c3ccoc3)cc2)oc1C 12156530 ZFSMEWUSOYTYKF-UHFFFAOYSA-N 459.502 4.753 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1sccc1Cl)CC2 12165081 MFKOKWXIDDAZLJ-GGAORHGYSA-N 496.032 4.860 0 50 JJAA Cc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)cc1 12218266 QAQUKLXKSBSDSS-LJQANCHMSA-N 476.524 4.796 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC[C@@H]4CCCN5CCCC[C@H]45)cc3n2)cc1 12370990 PVOVSLQURVPQML-LAUBAEHRSA-N 488.510 4.845 0 50 JJAA Cc1ccc(-c2cc(N3CCCN(C(=O)COc4ccc(Cl)cc4C)CC3)[nH]n2)cc1C 169753146 ZFBIHAFTSGGQTI-UHFFFAOYSA-N 452.986 4.773 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239235267 VRDJJLYURLKXMQ-HJQCKMEQSA-N 481.379 4.596 0 50 JJAA CO[C@@]1(C)O[C@]2(C)CO[C@H](c3ccccc3)O[C@@]2(C)[C@](C)(O)[C@]1(C)O[C@]1(C)OC[C@H](C)[C@@H](C)[C@H]1C 257346840 BHHCZUBJUMCTLK-NNXVTBBFSA-N 492.653 4.823 0 50 JJAA CCOc1ccc([C@H](C)NC(=O)NCc2ccc(-n3cnc4ccccc43)nc2)cc1OCC 1338039265 MGHDJNDZBTURLP-SFHVURJKSA-N 459.550 4.778 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@H](C)n2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2)c1C 1875256960 WFADGSRSOORQSV-OAHLLOKOSA-N 493.541 4.593 0 50 JJAA CCOC(=O)C1(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccc(Cl)cc2)CCC1 1875342946 APGQPJZYJRRUNG-DEOSSOPVSA-N 471.981 4.955 0 50 JJAA N[C@@H]1CCc2cc(C(=O)N3CCc4ccccc4[C@H]3CCCc3ccccc3)ccc2NC1=O 1875360591 JAZCSTXBMWSGEL-XNMGPUDCSA-N 453.586 4.661 0 50 JJAA Cc1ccoc1C(=O)N[C@H]1C[C@@](CNC(=O)c2ccnc(Cl)c2Cl)(c2ccccc2)C1 1875383180 JWNTXOGTLSHAKH-PAVFIEEWSA-N 458.345 4.550 0 50 JJAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 825770 PHQVMJJWECYWKB-FPAXGFGJSA-N 459.929 4.510 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br 1135272 GBNFAOCVQOVBGB-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1 1138226 GFYFHTCWPYYZAA-MUUNZHRXSA-N 457.526 4.720 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)o2)cc1 1156778 COTUMSQJEQDVDC-UHFFFAOYSA-N 468.760 4.816 0 50 JJAA COC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CCCCC2 1802668 NKYKSNZCGQKPRJ-UHFFFAOYSA-N 472.617 4.792 0 50 JJAA O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769412 XUGXXWWPSTYHED-UHFFFAOYSA-N 462.435 4.970 0 50 JJAA CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 2860238 IQGQTKNXRCMQRE-IBGZPJMESA-N 492.622 4.911 0 50 JJAA COc1ccc(OC)c(NC2=NC(=O)C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)c1 9329908 VUBCAJZSPQJUIG-MRXNPFEDSA-N 487.887 4.815 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)N(C)C(=O)c2cccnc2)c1 11840194 ZODWBHUBXADLEP-AREMUKBSSA-N 493.554 4.604 0 50 JJAA O=C(NC1CCCC1)c1cc2cc(C3(O)CCN(Cc4cccn4-c4ccccn4)CC3)ccc2o1 12152173 KSQQVOKCXKUPPF-UHFFFAOYSA-N 484.600 4.775 0 50 JJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1cc(CN3CCCCC3)cs1)CC2 12158688 FRTGKQSFYHURPD-RUZDIDTESA-N 481.706 4.704 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)CCc2scnc2C)C1 12247626 VHZUVTXPHLDATB-IBGZPJMESA-N 453.637 4.576 0 50 JJAA Cc1nc([C@H](C)NC(=O)c2c(CCc3ccccc3)n(Cc3ccccn3)c(C)cc2=O)cs1 12455490 COUFGULBJDQIAZ-IBGZPJMESA-N 472.614 4.641 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CSC)cnc2n1CCc1c[nH]c2ccccc12 14749950 LEXYSFZJBXHHOK-OAHLLOKOSA-N 479.606 4.669 0 50 JJAA Cc1cc2nc(N3CCCN(C4CCN(CCc5ccccc5)CC4)CC3)nc(C)c2cc1C 14968055 LYPXUZFHIKUBHA-UHFFFAOYSA-N 457.666 4.774 0 50 JJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 14996252 OJUWHCGYZAXHPL-RUZDIDTESA-N 484.625 4.927 0 50 JJAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3[nH]nc4c3CCCC4)CC2)c1 15072990 NRKZJOAWCWBQKE-UHFFFAOYSA-N 464.635 4.666 0 50 JJAA COc1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 16228062 WXGPSYYDDSXPCA-UHFFFAOYSA-N 468.619 4.568 0 50 JJAA O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2)oc1N1CCN(Cc2ccccc2)CC1 16391880 NXVDEWZBNNBPOM-UHFFFAOYSA-N 477.561 4.636 0 50 JJAA Cc1cccc(CN[C@H]2CCc3c(sc4ncn([C@@H](C)c5csc(C)n5)c(=O)c34)C2)c1 19742465 YIGOGRXSHGFDGZ-YJBOKZPZSA-N 450.633 4.788 0 50 JJAA Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(NC(=O)c3ccccc3C(=O)O)s2)c(C)c1 22238486 XPZIWSYLRADXBI-AWEZNQCLSA-N 470.576 4.533 0 50 JJAA O=C1CC[C@H](N2CCN([C@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccc2ccccc2c1 23505378 LSQZSIPVNUGXPC-KYJUHHDHSA-N 467.657 4.896 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3c(C)noc3C)c2n1 33269855 TXUQNHHOCOSEIM-GOSISDBHSA-N 467.476 4.925 0 50 JJAA 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[C@]23C)O1 1083040781 XIGBHUXQOPWGDK-HTGHARJWSA-N 492.741 4.683 0 50 JJAA O=C(NC1CCOCC1)c1ccc(NC(=O)N2CCc3cc(Br)cc(Cl)c3C2)cc1 1875324810 BRZNIIHUSPTMNM-UHFFFAOYSA-N 492.801 4.602 0 50 JJAA CC(C)(C)OC(=O)N=c1cc(C(=O)Nc2cccc(-c3nc4ccc(Cl)cc4[nH]3)c2)o[nH]1 1875352640 OBFSMYZUJPKGAH-UHFFFAOYSA-N 453.886 4.893 0 50 JJAA CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NCc2nnc(-c3cc(O)c4ccccc4c3)o2)C1(C)C 1875359201 XUHJLGDUCGADDV-PXNSSMCTSA-N 452.555 4.624 0 50 JJAA CC[C@@H](C)OC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCCC2 2768953 APUCLIPDKHJTEG-LLVKDONJSA-N 463.510 4.518 0 50 JJAA Cc1nn(Cn2cc(Cl)cn2)c(C)c1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1 2794519 VWVFWCGYPBOZOD-UHFFFAOYSA-N 465.941 4.769 0 50 JJAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)c1ccccc1 2838673 ORINYKOVLQEKPP-MRXNPFEDSA-N 489.391 4.506 0 50 JJAA O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc3ccccc3n12 8439308 MVJGKXOYTGEEMY-HMAPJEAMSA-N 454.942 4.963 0 50 JJAA O=C(Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1cccc(Cl)c1 8607695 LQCNYSVTXBJJQW-UHFFFAOYSA-N 493.972 4.898 0 50 JJAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 9559817 MJMCGOSEVCOVIG-IBGZPJMESA-N 477.557 4.915 0 50 JJAA COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)N4CCSCC4)cc3c2)CC1 11869493 GZEYJNXAWJUPNB-GQCTYLIASA-N 492.641 4.627 0 50 JJAA Cc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2ncnc(NC3CC3)c12 12217352 LLFBQXJFRKCSPN-UHFFFAOYSA-N 461.513 4.555 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccncc2)n1CC(C)C 12243399 POQGDDPHNCSUIL-UHFFFAOYSA-N 462.579 4.515 0 50 JJAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2cccc3ccccc23)CC(=O)N(Cc2ccncc2)C1=O 12454231 KHNPLFDAOMPKTF-HKBQPEDESA-N 491.591 4.789 0 50 JJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2ccco2)cc1 14999210 WHEBWUWEKNPMOQ-UHFFFAOYSA-N 475.545 4.762 0 50 JJAA Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C 116095188 ZKRWPAYTJMRKLJ-YCRPNKLZSA-N 481.519 4.692 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1 137842632 OVBRODNAMZDVAL-RBZQAINGSA-N 478.932 4.717 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)ccc2N2CCCCC2)cc1 247996809 QLNLTEXBDBKFLE-QKFIJCJASA-N 473.573 4.699 0 50 JJAA CC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@]2(C)C(=O)c1ccc(Br)cc1 252430916 SIODXQBAAULUTK-NSISKUIASA-N 478.136 4.692 0 50 JJAA COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CSc2nnc[nH]2)[C@H]3c2ccc(OC)cc2)cc1 253392131 GJNXCRYDTJDWJC-CKOHGJBZSA-N 489.601 4.737 0 50 JJAA BrC1(Br)C[C@@H]2[C@@H]3[C@@H]4[C@H]2[C@@H](C1)[C@H]4[C@@H]1[C@H]3C1(Br)Br 254838699 SWTSSGUICVBEPX-LMHRDJMSSA-N 475.844 4.736 0 50 JJAA COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@@H]23)CO4)cc1OC 334162701 XXGIITQBNOMKHF-QPPBQGQZSA-N 490.600 4.894 0 50 JJAA O=C(O[C@H](C(=O)NCc1ccccc1)c1ccccc1)c1cc(Cl)nn1-c1ncccc1Cl 1875340628 LCSQNXUYPOAACI-NRFANRHFSA-N 481.339 4.789 0 50 JJAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCCC2 718987 AHYZLMVZSPMJIU-UHFFFAOYSA-N 458.761 4.847 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Br)cc1 1136411 GVJAQGYZLHKCSW-UHFFFAOYSA-N 475.364 4.901 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(C)cc2)cc1 1145563 REBGSRYCOHCDTF-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA Cc1nn(Cn2nc(C)c(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)c2C)c(C)c1Br 2731028 YXVKCORSFBHFAF-ZWKOTPCHSA-N 476.806 4.977 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4ccc(COCC(F)(F)C(F)F)cc4)nc3c2c1C 2799212 CHICOWGOLNQGHQ-UHFFFAOYSA-N 468.432 4.518 0 50 JJAA O=S(=O)(Nc1cccc(Cl)c1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 2853439 JPJMQSWFFSRDAS-UHFFFAOYSA-N 463.389 4.657 0 50 JJAA CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2s1 8934946 VJWCUAAUTCAYPO-UHFFFAOYSA-N 485.660 4.910 0 50 JJAA C[C@H]1CN(C(=O)c2cc3cc(C4(O)CCN(Cc5cc6ccccc6[nH]5)CC4)ccc3o2)C[C@@H](C)O1 12279644 DOZLXNINXCXTML-BGYRXZFFSA-N 487.600 4.647 0 50 JJAA COCc1c(C(=O)NCc2cc(F)c(F)c(F)c2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12455826 AQUWBVQAWLZGJM-UHFFFAOYSA-N 487.507 4.501 0 50 JJAA O=c1c(-c2ccccc2F)cc2c(n1Cc1ccncc1)CCN(Cc1ccc3nsnc3c1)C2 14754635 BHUHNLXFFNXOQZ-UHFFFAOYSA-N 483.572 4.661 0 50 JJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)c1 14886507 RSFOVBHBEPWNKG-XMMPIXPASA-N 456.590 4.617 0 50 JJAA O=C(c1ccc(-n2ccnc2)cc1)N1CCC(n2c(Cc3ccc(F)cc3)nc3cccnc32)CC1 14988863 KEFAFMJUGCOSAP-UHFFFAOYSA-N 480.547 4.824 0 50 JJAA COc1ccc(-c2nc3cc(SC)ccc3cc2CNCc2ccc(S(N)(=O)=O)cc2)cc1 14993463 NJDADMDVHVBCQI-UHFFFAOYSA-N 479.627 4.570 0 50 JJAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N[C@@H]3CCCc4ccccc43)c21 15067134 RXDRTMUYAVBXLS-HSZRJFAPSA-N 483.572 4.511 0 50 JJAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3Cl)n2)cc1NC(=O)C(C)C 16625128 LPFWWUYBEGQLAE-INIZCTEOSA-N 452.942 4.666 0 50 JJAA CCOC(=O)c1cnc(O)c2c1OC(=O)C[C@@H]2c1ccccc1OCc1ccccc1Cl 253496543 MGEQMAAZKURZBF-MRXNPFEDSA-N 453.878 4.637 0 50 JJAA O=C(N[C@H](C(=O)O[C@@H](C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 390832752 YYBPBAIYTKUNKX-RRPNLBNLSA-N 478.548 4.759 0 50 JJAA CC(C)(C)OC(=O)N1CC2(CCN(C(=O)NC3CCN(c4ccncc4)CC3)CC2)c2ccccc21 1875329060 BKFAKGPCPLRFNC-UHFFFAOYSA-N 491.636 4.549 0 50 JJAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCN([C@@H](c4ccccc4)c4ccccc4Cl)CC3)ccc2N1C 1875334625 XEYGMHGHUBVJSY-BCHFMIIMSA-N 489.019 4.664 0 50 JJAA Cc1oc(-c2ccc(Cl)c(Cl)c2)nc1-c1nc([C@@H](C)CNC(=O)CCc2ccn(C)n2)no1 1875358868 LYAVFZDIBUGOCO-LBPRGKRZSA-N 489.363 4.593 0 50 JJAA COc1ccc([C@@H](NC(=O)N[C@H]2CCCN(C3CCCCC3)C2)c2ccccc2OC)cc1 2325829620 NYXSSXHJBQZVAP-HFZDXXHNSA-N 451.611 4.890 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](C)N(C(=O)c2c(-c3ccccc3)noc2C)C[C@H]1C 656197 IZBATQMCNGSAFV-QZTJIDSGSA-N 484.556 4.989 0 50 JJAA COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1OC 824184 QFRBYXXCLBPETN-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCCC1 980456 AOMDLTMCIYESKT-UHFFFAOYSA-N 455.407 4.587 0 50 JJAA Cc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2982271 QHLKKLLXSHICTB-UHFFFAOYSA-N 450.604 4.939 0 50 JJAA C[C@@H](NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)C)c1=O)c1cccc2ccccc12 11813957 OIYZCXMCEIIGLM-LJQANCHMSA-N 459.590 4.775 0 50 JJAA CCC(CC)C(=O)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 12212967 VBCFUQAXLSHALK-VWLOTQADSA-N 465.638 4.504 0 50 JJAA COc1ccccc1C(=O)NCCc1nnc(SCc2ccccc2C)n1-c1ccc(F)cc1 12243296 YQDWIVFPSCJSQY-UHFFFAOYSA-N 476.577 4.988 0 50 JJAA O=C(c1ccc(N2CCC(NCC[C@@H](c3ccccc3)c3ccco3)CC2)cc1)N1CCOCC1 12246789 IKCPIBCPIABXCI-MHZLTWQESA-N 473.617 4.533 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C2CC2)n1Cc1cccs1 14987396 AMZNWVJVDXXPBG-WEVVVXLNSA-N 473.642 4.615 0 50 JJAA COc1ccc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)cc1 14998960 AEHBKHXHDIFTHT-UHFFFAOYSA-N 476.577 4.988 0 50 JJAA COc1ccc(CCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 15821452 SARBMKJBPZKCHR-UHFFFAOYSA-N 480.630 4.681 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 16393836 JYDBWGSXIVNHEL-UHFFFAOYSA-N 478.614 4.656 0 50 JJAA S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 22358294 HTHKVRMSPWLRLX-UHFFFAOYSA-N 492.564 4.969 0 50 JJAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 32623126 SSBQPVBBYKLQJA-QHCPKHFHSA-N 461.562 4.632 0 50 JJAA CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@](C)(O)[C@H]2C[C@@H](C(C)(C)O)CC[C@@]21C 140695133 PXQFFMATXFLUPK-DMVNJTFYSA-N 490.637 4.913 0 50 JJAA biogenic OCCCC1(CCCO)c2cc(Br)ccc2-c2ccc(I)cc21 144410858 KOPZLWNCKPDFKF-UHFFFAOYSA-N 487.175 4.865 0 50 JJAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@H]2C[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1 257357285 NBADGTKVATTZGH-ZWZDMPDQSA-N 468.640 4.684 0 50 JJAA CN(C)C(=O)c1cccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)c1 1875306457 HGPPUIPJTFVEAZ-JOCHJYFZSA-N 487.419 4.561 0 50 JJAA COc1cccc(-c2nc(-c3ccc(F)cc3C(F)(F)F)nn2CC(C)(C)CO)c1OC 1875348388 PDKONMKDCDPOHH-UHFFFAOYSA-N 453.436 4.806 0 50 JJAA CCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 2325719285 SQGSXCLXSDNPIR-UHFFFAOYSA-N 499.390 4.543 0 50 JJAA CCc1cccc(CC)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 1060739 XNMOMBDRWLLGGM-UHFFFAOYSA-N 452.576 4.897 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSCc1cccc(Cl)c1 2984091 HYAGUENETBSYPE-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1 3142390 PNHVUNOZHFJBAF-QGZVFWFLSA-N 460.814 4.725 0 50 JJAA CO[C@H](C(=O)NCc1nc(-c2ccc(NC(=O)Cc3ccccc3)cc2)oc1C)c1ccccc1 12034413 WLVXGQMAZRBNHI-SANMLTNESA-N 469.541 4.835 0 50 JJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2c(F)ccc(F)c2F)C3)s1 14991523 RKIDXJCRWTXVLM-CQSZACIVSA-N 463.452 4.837 0 50 JJAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)c2nonc2C)C3)s1 14996407 OTKXFYLWYMZCQS-UHFFFAOYSA-N 496.614 4.836 0 50 JJAA COc1cc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc(OC)c1OC 15000465 HAHFMPVKDDTNAC-FQEVSTJZSA-N 468.623 4.513 0 50 JJAA COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1OC 16275422 WQUKJADBMCSJKF-UHFFFAOYSA-N 472.585 4.582 0 50 JJAA CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1O)[C@H]1OC(=O)c2ccccc21 100721775 VWZPYIZREPALSR-KCWPFWIISA-N 485.536 4.996 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239174469 QBPAGUHCYLRMKQ-KPARWEMLSA-N 453.325 4.803 0 50 JJAA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)O[C@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c1 919446938 IPHGDRZMFYKVEJ-FGZHOGPDSA-N 466.622 4.598 0 50 JJAA Ic1ccc(Cn2nnnc2N2CCC[C@@H](CCCc3ccccc3)C2)cc1 2325842300 UCZRITIGUTUXGM-LJQANCHMSA-N 487.389 4.565 0 50 JJAA COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1123378 VYYWEDBWQSCSDP-VWLOTQADSA-N 497.503 4.671 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1C 1129880 NWKUHHDOSJWOBC-UHFFFAOYSA-N 478.359 4.609 0 50 JJAA COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 1156833 STBDFWORRHYEAL-KXTAGPOFSA-N 472.497 4.996 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1OC 2245905 VWMUIOJZSBPURC-DQEYMECFSA-N 456.477 4.647 0 50 JJAA CCn1cc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)c(Cl)c4)cc3n2)c(C)n1 2784878 HKPGOKVMXHUQNI-UHFFFAOYSA-N 466.826 4.985 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)n1 2861574 PARIUSGXPRSYJN-UHFFFAOYSA-N 455.540 4.900 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 2873866 XDJHPBKELVDPCE-UHFFFAOYSA-N 472.177 4.714 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2883901 NEDUPJSFDXNRTD-UHFFFAOYSA-N 486.634 4.687 0 50 JJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 3053068 NEDVKVQSENZTLY-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3053131 UQGZRULTSQEWQN-AWEZNQCLSA-N 455.169 4.892 0 50 JJAA COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(Cc3ccc(F)cc3Cl)c2=O)cc1 8591527 SRWFWROMERWIEE-UHFFFAOYSA-N 493.922 4.502 0 50 JJAA CCOC(=O)[C@@H]1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11785599 ZPQZCAVGSNTOCQ-DEOSSOPVSA-N 488.588 4.962 0 50 JJAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4Cl)CC3)ccc2o1 12123561 CXRPKFOTFTZFQX-LJQANCHMSA-N 486.971 4.618 0 50 JJAA CC(C)CN1C[C@@H](C(=O)NCc2cccc3ccccc23)C[C@@H](C(=O)Nc2ccc(F)cc2)C1 14535754 ISFCJFNUDYPCSH-XZOQPEGZSA-N 461.581 4.828 0 50 JJAA CCC[C@@]1(C2CCN(C(=O)c3cccc(Cl)c3F)CC2)NC(=O)N(CCc2cccs2)C1=O 14879362 WEHJOYNQIYZURT-DEOSSOPVSA-N 492.016 4.726 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)ccc2C)C4)cs1 14989053 RJQIADJAIMYKAK-KDOFPFPSSA-N 468.623 4.927 0 50 JJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\C=C/c3ccccc3)c2=O)=N1 16730152 IPFNDEOBPQUCKS-ZMYBQJCISA-N 498.629 4.705 0 50 JJAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N(C)Cc2nnc(-c3ccccc3)o2)C4)cc1 20137918 SWOOXYWDBGQSEW-OAQYLSRUSA-N 497.624 4.854 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)n3nc(C(F)(F)F)nc3N)cc12 170615607 SIBQPKGHBVQSDN-UHFFFAOYSA-N 475.283 4.642 0 50 JJAA CC(C)(COCc1ccccc1)c1cc2c(n1C[C@@H](O)COCc1ccccc1)C[C@@H](F)C(N)=C2 230503730 LRDXAOQNZPHIIQ-JWQCQUIFSA-N 478.608 4.754 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)N[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)n2C[C@H]2CCCO2)cc1 248334444 LNPNXNXVGLMQDK-VLMJQKPGSA-N 484.666 4.556 0 50 JJAA O=C(Nc1nnc(Cc2cccc(F)c2)s1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 410049434 ZDGBENZGGSRQJT-LJQANCHMSA-N 474.561 4.912 0 50 JJAA COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc(OC)c1OC 844903 DOMXIVJWLYZRMX-UHFFFAOYSA-N 472.423 4.693 0 50 JJAA COc1ccc(NC2=NC(=O)C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)cc1 1165946 IOVLOVOUHBQDNF-HNNXBMFYSA-N 457.861 4.806 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 1178988 PWJWRFSEIKZOLB-UHFFFAOYSA-N 452.576 4.790 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@H](NCCc1ccncc1)CC3 11785424 SVZWHLYGBKEVBY-LJQANCHMSA-N 472.639 4.806 0 50 JJAA O=C(c1cc(C(F)(F)F)ccc1Cl)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc3c(c2)OCO3)C1 12456326 QUSYRCHPJDTQLN-BEFAXECRSA-N 494.897 4.741 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2CCOC(C)(C)C2)CC1 14885715 AWGZFZRRXLZGNF-DHLKQENFSA-N 484.612 4.854 0 50 JJAA COc1ccc(CN(Cc2cc3cc4c(cc3nc2N(C)C)CCC4)C(=O)[C@H]2CCCO2)cc1 14956899 GIRSJLGWFDXSIC-AREMUKBSSA-N 459.590 4.506 0 50 JJAA CC[C@H](Oc1ccccc1)C(=O)NCc1cccc(CNC(=O)[C@@H](CC)Oc2ccccc2)c1 16246957 DWPXFRFWGFYKIJ-WMPKNSHKSA-N 460.574 4.634 0 50 JJAA COc1cccc2c1OCCCN([C@H]1CCc3c(sc4ncn(CCC(C)C)c(=O)c34)C1)C2 20272325 SHORLFUIMVTNFK-IBGZPJMESA-N 467.635 4.655 0 50 JJAA Cc1ccccc1NC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc2c1CC[C@H](C(C)(C)C)C2 22478382 VDJZSUXGFDTWFU-IBGZPJMESA-N 482.694 4.646 0 50 JJAA O=C(COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCCC1 225634916 DNADAGRPNKHFLT-VWLOTQADSA-N 453.542 4.679 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)c1C 239347092 MCBVFJMJMFXKJF-XEAGOBSMSA-N 491.385 4.876 0 50 JJAA Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2ccc(-c3ccccc3)nc2O)o1 919298506 UJJFDZKFRQIYOT-UHFFFAOYSA-N 454.442 4.825 0 50 JJAA CO[C@@H]1C[C@H]2CN(C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc3C)Cc3cccnc3N2C1 1875350175 DJYSQQXBSMLHBY-XZOQPEGZSA-N 486.576 4.675 0 50 JJAA CC(=O)c1oc2ccccc2c1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnc3ccccc32)nc1 1875350876 DGIWHGXEVAMDMO-INIZCTEOSA-N 468.469 4.553 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C)c2c(Cl)ccc(F)c2Cl)s1 1875354715 MUVPXBLOUQQJRY-BXUZGUMPSA-N 465.399 4.533 0 50 JJAA CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N=c1cc(-c2ccc(Cl)s2)[nH][nH]1 2325862289 OZOOLYWKIDVYSE-HSZRJFAPSA-N 466.994 4.689 0 50 JJAA COc1ccc(OCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1 622789 PGSGQXOECCQDQN-UHFFFAOYSA-N 489.553 4.601 0 50 JJAA COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 2884901 RQMWUMFCTCFESP-UHFFFAOYSA-N 472.994 4.739 0 50 JJAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)cc(OC)c1 12036565 YZWCLRSYCYVLOJ-AREMUKBSSA-N 462.634 4.934 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1ccc(Cl)cc1)CC2 12097901 MFCMEPKIJWPMGP-RPWUZVMVSA-N 450.966 4.967 0 50 JJAA COc1cccc(C2=NN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)c1 12380337 KVMNJSXROJIONC-WYRIXSBYSA-N 477.266 4.657 0 50 JJAA Cc1ccc2occ(CN(C)[C@@H](c3ccccc3)c3nnnn3-c3ccccc3C)c(=O)c2c1 22077964 JSOSFRQPKPNNPP-VWLOTQADSA-N 451.530 4.607 0 50 JJAA Cc1ccc(C(C)C)c(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239402985 RJKORBCHILAKRR-YAWGCKLZSA-N 469.581 4.688 0 50 JJAA CCOc1ccccc1N1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O 692394 ZUUPOGYECKSSJU-UHFFFAOYSA-N 491.297 4.817 0 50 JJAA COc1cc(NC(=O)c2cc(I)ccc2Cl)ccc1NC(=O)C(C)C 1108411 JMHVZRCCLQNUMO-UHFFFAOYSA-N 472.710 4.800 0 50 JJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3C)cc2)c1 1148163 VFTKLNKFZSUNGK-UHFFFAOYSA-N 486.615 4.685 0 50 JJAA CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2836483 ZPUCXJAIXDGCFE-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccc(SC)cc1 2880042 HDKCCMRACAGVIJ-LJQANCHMSA-N 484.643 4.880 0 50 JJAA Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2N)cc1C 8439724 ZDZUGIKVYUZCFL-UHFFFAOYSA-N 473.558 4.818 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cccc(F)c2)ccc1NC(=O)c1cc2ccccc2o1 9601607 PSRAFOGWAJAXDA-UHFFFAOYSA-N 463.490 4.960 0 50 JJAA COC(=O)c1cc(CNC(=O)[C@@H]2CCOC(C)(C)C2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 12123308 LVVUPULNHKWLRH-QGZVFWFLSA-N 492.494 4.566 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccc(F)cc2)C4)c1 12454347 BXFJACQVIGQCPD-NRFANRHFSA-N 477.605 4.538 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3c(F)cccc3F)cnc2n1C 14543118 ZUPHRMVOSUITNO-UHFFFAOYSA-N 478.499 4.822 0 50 JJAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 14745937 UNWXJWHEGWDDKZ-UHFFFAOYSA-N 493.007 4.856 0 50 JJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)CSc2ccncc2)C3)c1 14882895 CAZWVNGTBIHCAZ-IBGZPJMESA-N 450.535 4.611 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 15072119 NMCFVIMQBSLIGV-VHRAYMLOSA-N 453.586 4.717 0 50 JJAA O=C(Nc1ccccc1Br)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 17995039 LSIBXVWSOMMWNV-NFAYLAGKSA-N 480.204 4.737 0 50 JJAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(OC(F)F)cc1 20214181 BAXCCJXYDGWFHH-UHFFFAOYSA-N 452.914 4.628 0 50 JJAA O=C(Cc1ccc(N2CCC(N3CCC([C@@H](O)c4ccccc4)CC3)CC2)cc1)NCc1ccccc1 20779561 NLIAQROFTUTPJJ-YTTGMZPUSA-N 497.683 4.960 0 50 JJAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 225539434 BJEALGAUZAFKLQ-UHFFFAOYSA-N 451.032 4.856 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C 229967555 NYMXESZBJXQADW-YTFSRNRJSA-N 490.581 4.901 0 50 JJAA Cc1ccc(C2=NN(C(=O)C(C)C)[C@H](c3ccccc3NS(=O)(=O)c3ccccc3)C2)o1 242001150 VDHJNKWARIBIQY-QFIPXVFZSA-N 451.548 4.723 0 50 JJAA COc1ccc(NC(=O)[C@]2(N(C(C)=O)C3CC3)CC[C@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 254402888 LDRCRNAMLNQDDZ-VPYPWEPUSA-N 462.590 4.607 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@H](CC[C@]4(Br)C(C)=O)[C@@H]3CC[C@@H]2C1 257356658 JOCGWJJBOLOYIK-KQDSFGJDSA-N 453.417 4.863 0 50 JJAA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)c(=O)n(C)c2c1 263586627 WGAGIALDHUDRIR-IBGZPJMESA-N 497.478 4.901 0 50 JJAA biogenic Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ncccc5C)c4O3)cc2)n1 299756018 BNASYPLVZNXCCX-DEOSSOPVSA-N 452.558 4.652 0 50 JJAA Cc1ccnc(-n2c(S[C@@H](C)C(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1 915655130 ZJUDXYCPJCPDIV-HNNXBMFYSA-N 473.583 4.818 0 50 JJAA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)O[C@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c1 919446940 IPHGDRZMFYKVEJ-YADHBBJMSA-N 466.622 4.598 0 50 JJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 1775942469 PSESQNATABTKAF-MXVIHJGJSA-N 467.009 4.612 0 50 JJAA O[C@@H](CNc1ncnc2sc(I)cc12)c1csc2ccccc12 1875340954 AKDYJGHFJWIZLI-LBPRGKRZSA-N 453.330 4.656 0 50 JJAA C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@@](O)(Cc2ccccc2)[C@H]1OC 2332918100 PHULJKLGXDEKDN-IBKYCTFTSA-N 479.661 4.849 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)no1 935615 OJGPRDJVIDLIDP-SFHVURJKSA-N 477.542 4.857 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F 1062179 OWXIRQZBODHXLO-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 2879467 WXBDXGSJCCTYJM-VWLOTQADSA-N 486.503 4.604 0 50 JJAA Cc1nn(C)c(C)c1CN(C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)C(C)C 11783317 VSTYVLJJLWDDIC-MUUNZHRXSA-N 460.622 4.599 0 50 JJAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(C[C@@H]3CC=CCC3)CC2)c1 12161711 YYVZREUWSISFMR-JOCHJYFZSA-N 481.710 5.000 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)Cc2cccc3ccccc23)c(C)n1C[C@@H]1COc2ccccc2O1 12166865 ZPGQPLLVKCOFSH-HSZRJFAPSA-N 468.553 4.731 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 12190741 JTIBDKZNIAJDFE-SANMLTNESA-N 485.657 4.924 0 50 JJAA N=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)N1c1nonc1-n1cccc1 12377157 GPCKQUIXOYRRRQ-WAIVZYGJSA-N 485.554 4.830 0 50 JJAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 12845625 SJYAHBZSMSHSIC-DOMZBBRYSA-N 471.233 4.857 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccccc3Cl)cc12 14537893 RGLAZWYJAAUOJY-UHFFFAOYSA-N 472.973 4.719 0 50 JJAA Cc1ncsc1CN(Cc1ccccc1)C(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1 14884800 QFVKVXKWEHWJAI-UHFFFAOYSA-N 491.642 4.608 0 50 JJAA O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 14961807 OJOTVOCFDUQZQM-UHFFFAOYSA-N 481.458 4.730 0 50 JJAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@@]2(C)C(=O)c1ccc(Cl)cc1 16267825 SLBPIDNPAFKJME-NDXORKPFSA-N 463.711 4.557 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 16309751 SYPFUTBIAMGDMR-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA COCc1cc(C)nc2c1C(=O)N[C@H](c1ccc(Br)cc1)N2Cc1ccccc1 19874976 XBLQOHJXXDAWGH-NRFANRHFSA-N 452.352 4.748 0 50 JJAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)c3ccccc3C(=O)O)s2)c(C)c1 22238485 XPZIWSYLRADXBI-CQSZACIVSA-N 470.576 4.533 0 50 JJAA Cc1ccc(S(=O)(=O)n2c(C(=O)c3ccc(Br)cc3)c(N)c3ccccc32)cc1 43190996 QBODNLQJHFIDNG-UHFFFAOYSA-N 469.360 4.762 0 50 JJAA COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c(-c4ccccc4)c(C)nn23)CC1 54274592 RXOPFPMQEJDDBT-UHFFFAOYSA-N 461.997 4.997 0 50 JJAA O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169689174 PPVREXQSNPWRNV-UEXGIBASSA-N 464.827 4.704 0 50 JJAA O=C(Nc1ccc(Br)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239433028 XCRBYVLRVICDIM-KPARWEMLSA-N 497.776 4.912 0 50 JJAA CC[C@@H]1CCCCN1S(=O)(=O)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3CC)cccc12 239439287 ZRTBNJBWFYBMNJ-WOJBJXKFSA-N 478.680 4.746 0 50 JJAA COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nccs3)nn1-c1ccc(F)c(Cl)c1)C2 257173639 TYBCOUPHWRCLGJ-UHFFFAOYSA-N 470.913 4.962 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 1138021 GUMYBZQGNGVQEJ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C2CCCCC2)cc1 1152344 POZKUABAHJTVLP-UHFFFAOYSA-N 454.514 4.976 0 50 JJAA CCc1ccccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 1170668 VHJCASVJNMOQFW-UHFFFAOYSA-N 473.392 4.846 0 50 JJAA CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1207218 QSQDFEQGNGZVCL-UHFFFAOYSA-N 472.994 4.593 0 50 JJAA COCCCNC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 2063921 QYCSKSNPOCDMEL-PGMHBOJBSA-N 483.362 4.633 0 50 JJAA C[C@H](NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2996259 MYNSFAXXYLRJGS-KRWDZBQOSA-N 460.958 4.547 0 50 JJAA CC(C)CN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)NCc2cccc(F)c2)C1 11880677 UZYDEXVIKGRGGC-RPLLCQBOSA-N 498.662 4.530 0 50 JJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O 12037790 ZMPPBPOUIAKBMH-JOCHJYFZSA-N 463.622 4.855 0 50 JJAA CCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCC4(C=Cc5ccccc54)CC3)ccc12 12212429 QINNHENUCIGFHN-UHFFFAOYSA-N 461.587 4.992 0 50 JJAA Cc1ccc(-c2nnc(SCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2C)cc1 19921140 BWHBMMVZZFHPEI-UHFFFAOYSA-N 497.668 4.816 0 50 JJAA C/C(=N\NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)c1cccc(-n2cnnn2)c1 33778216 MSOONSBHQAISGW-AFUMVMLFSA-N 493.936 4.529 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc(OC)c1O 253409751 MIUHJWGZWDXUMJ-KRWDZBQOSA-N 462.429 4.763 0 50 JJAA biogenic O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 983598 ABFFYWPSFLPDQG-UHFFFAOYSA-N 498.910 4.855 0 50 JJAA COc1ccc(NC(=O)c2cc(Br)ccc2I)cc1Cl 1215167 ZWDDCFSTYGLEJY-UHFFFAOYSA-N 466.500 4.968 0 50 JJAA COC(=O)c1sc(NC(=S)Nc2ccc(Br)cc2Cl)c(C(=O)OC)c1C 2855406 KKNJEVJBXZVKBD-UHFFFAOYSA-N 477.789 4.855 0 50 JJAA CC[C@@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)n1nc(C)c2sc3ccccc3c2c1=O 8587743 IEEQPXHXBBRFJI-NRFANRHFSA-N 474.630 4.836 0 50 JJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@@H](c1cc(OC)ccc1OC)C2 9559839 HKORVWGGCBOJPB-KRWDZBQOSA-N 463.530 4.721 0 50 JJAA Cc1csc(SCC(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)n1 11882325 VPYVMMKHYMZQCB-OAQYLSRUSA-N 493.645 4.540 0 50 JJAA CSc1ccccc1C(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11964854 MKNIWVQIYWYDOF-HHHXNRCGSA-N 494.661 4.583 0 50 JJAA CCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 12098033 GSNLJRWMPARVSD-FNZWTVRRSA-N 486.534 4.908 0 50 JJAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)C4CCCCC4)C3)c2C1=O 12242941 KJVHZOTXTGFNMW-QZTJIDSGSA-N 480.634 4.508 0 50 JJAA CSc1ccccc1C(=O)NCc1nc(-c2cccc(NC(=O)[C@H]3CCCN(C)C3)c2)oc1C 12245004 UFARZPXSSMNQDK-IBGZPJMESA-N 478.618 4.582 0 50 JJAA Cc1ccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)c(C)c3)cc2)cc1C 13686566 YBIDMRBLEMROFS-WMPKNSHKSA-N 464.606 4.624 0 50 JJAA COc1ccc(C2(CNC(=O)C[C@@H](c3ccccc3)c3ccccc3O)CCOCC2)cc1OC 22135272 IUFXFQGCEMQXDZ-DEOSSOPVSA-N 475.585 4.796 0 50 JJAA Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1 72317307 QDMXVKKPYBGIAS-UHFFFAOYSA-N 490.571 4.675 0 50 JJAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 169618833 XQWZRJUKGZLZJA-DJUAPZDMSA-N 487.981 4.840 0 50 JJAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 230012229 BHDBMIZMDLRZTN-BHDDXSALSA-N 497.334 4.831 0 50 JJAA C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@@H]1CCC(=O)N(c2cccc(F)c2)C1 1349910103 AVKVSMHWINSQSC-CEQIKUNHSA-N 464.459 4.576 0 50 JJAA COc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 1202695 LAOOYUXMERYCQI-UHFFFAOYSA-N 475.551 4.836 0 50 JJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)Nc1cccc(F)c1 1308314 YWXJIPQSYIWGPI-UHFFFAOYSA-N 484.354 4.962 0 50 JJAA O=C1OCC2=C1[C@@H](c1cccc(Br)c1)CC(=O)N2c1cccc(Br)c1 1427660 ZZFJQQSZBABSES-OAHLLOKOSA-N 463.125 4.543 0 50 JJAA COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1[C@@H](C(=O)OC)CC2 1744117 OVMXMDQRRZPVOB-GXWOQWCDSA-N 454.331 4.696 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(C)c2C)cc1 2815804 FUFDAHLCDLPMDN-UHFFFAOYSA-N 468.644 4.716 0 50 JJAA COc1cc(C=O)ccc1OCCOCCOc1c(Br)cc(C)cc1Br 2994790 UBXAYFYUGPBHRG-UHFFFAOYSA-N 488.172 4.816 0 50 JJAA Cc1nc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)sc1C(=O)N(C)C 6428747 ZIJSWODNSWQQBS-UHFFFAOYSA-N 451.939 4.669 0 50 JJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(Br)cc3)n2)cc1OC 9012709 HBXMVBQEILYEOV-UHFFFAOYSA-N 478.393 4.717 0 50 JJAA O=c1/c(=C/c2cc(Br)ccc2OCc2ccccc2F)sc2nc3ccccc3n12 9043431 DNCDDEUALXQFKP-MTJSOVHGSA-N 481.346 4.938 0 50 JJAA COc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@H](C(C)(C)C)C3)cc1 9995006 AAWUYRPZLXBHIA-AWEZNQCLSA-N 458.580 4.963 0 50 JJAA CN(Cc1cc(-c2ccccc2)on1)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 12196731 JJOGOSYDULLONZ-VWLOTQADSA-N 451.954 4.625 0 50 JJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Br)o2)cc1 12380121 NHKXAZUZODCHQB-QGOAFFKASA-N 453.292 4.654 0 50 JJAA COc1ccc2[nH]cc(CCNC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2c1 13961430 SZVSFZUBTBXWMX-UHFFFAOYSA-N 461.472 4.796 0 50 JJAA Cc1cc(=O)c(C(=O)NCC2(C)COC2)c2n1-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 14882660 YWBNGIICINLUES-QHCPKHFHSA-N 482.552 4.580 0 50 JJAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OCC1(C)COC1 14883128 HXLQYQDEJBPKLY-NRFANRHFSA-N 493.522 4.951 0 50 JJAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)C1(c2ccc(Cl)cc2)CC1 14968029 JPHOEZPTNIFBQE-UHFFFAOYSA-N 467.997 4.670 0 50 JJAA COCc1ccc(C(=O)NCCc2nnc(SCC3CCCCC3)n2-c2ccc(OC)cc2)o1 14993846 JPCRTUCZOKGELD-UHFFFAOYSA-N 484.622 4.660 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@@H]2CCCN(C)C2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 14994379 LSNPKBWELAYNGL-UUOWRZLLSA-N 479.671 4.669 0 50 JJAA Cc1cccc(CSCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 16349383 PJANKYIIFQEYMU-UHFFFAOYSA-N 454.617 4.767 0 50 JJAA COc1ccc(N2C(=O)C[C@H](SC(=N)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)C2=O)cc1 18180079 ZKVNEUJUGDPZNB-RPWUZVMVSA-N 484.581 4.846 0 50 JJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2N2CCCCC2)cc1 101892956 BXQJBRNPQMWVHQ-QKFIJCJASA-N 455.558 4.549 0 50 JJAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 239403154 RNVXFBFVRSZGKM-LXDRIQHSSA-N 451.571 4.633 0 50 JJAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263618364 SPDDYCGYGXNXHW-LJQANCHMSA-N 458.396 4.779 0 50 JJAA CCc1ccc([C@@H](NC(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)c2ccccc2Cl)cc1 1875343862 XCLOOWNBRCYHFM-XMMPIXPASA-N 497.016 4.975 0 50 JJAA O=S(=O)(c1c(Cl)ccnc1Cl)N(CC[C@H](O)c1ccccc1)Cc1ccccc1 1875383573 ZPLIQOCWSBPKSU-IBGZPJMESA-N 451.375 4.703 0 50 JJAA CCOC(=O)c1c(C(F)(F)F)csc1NC(=O)N[C@@H]1CCOc2cc(OC)cc(OC)c21 2325862260 OAGIVRDLJZLUKO-GFCCVEGCSA-N 474.457 4.606 0 50 JJAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)CC[C@@H]3[C@@H](C)Nc4ccnn4[C@@H]3C)c2)c1 2325878646 WYVKTDMMCNPJIG-DNVFCKCGSA-N 460.582 4.923 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1C 628250 HKQFNFKZHCZHCO-UHFFFAOYSA-N 482.583 4.758 0 50 JJAA COc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1ccccc1Cl 1072594 LUMLOXFZSACIDB-UHFFFAOYSA-N 456.789 4.698 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1 1149418 VHFCTAQDPRBSPE-UHFFFAOYSA-N 486.615 4.650 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1232331 SBEPLQATWVPKQM-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C 2941627 BMFZOMRYTMZVFG-UHFFFAOYSA-N 458.517 4.528 0 50 JJAA COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)N1CCN(c2ccccc2)CC1 8598299 GCBFRIILRQFLNE-UHFFFAOYSA-N 484.625 4.670 0 50 JJAA COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1OC 8599295 OTQAJUCELPIKHD-UHFFFAOYSA-N 474.586 4.706 0 50 JJAA C[C@H](Oc1cccc(Cl)c1)C(=O)NCC1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 12380651 ZHOGOTUXAGCQTQ-IRXDYDNUSA-N 479.404 4.583 0 50 JJAA CCC[C@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 16448535 QRCXKDCXSDQGKQ-FQEVSTJZSA-N 452.576 4.979 0 50 JJAA COc1cc(/C=N\NC(=O)CNc2ccc(C)cc2)ccc1OC(=O)c1ccccc1Br 32603825 KQLOJHDGPBJAEC-VYYCAZPPSA-N 496.361 4.548 0 50 JJAA O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)c1cccs1 55120528 JLDBFOKOXFAXAC-UHFFFAOYSA-N 470.038 4.923 0 50 JJAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c1 136105693 HNZPIYWRPAOGKF-RJGXRXQPSA-N 491.341 4.703 0 50 JJAA CCCCOc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239310488 IMIYESDQVCVMOM-QXMOZHRRSA-N 457.526 4.642 0 50 JJAA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@]2(N=C(c3ccccc3)OC2=O)[C@@H]2c3ccccc3C=NN12 253487312 ILSFKDYQNWXPHW-XZSZPMDUSA-N 477.564 4.901 0 50 JJAA COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414119 OHOYXBFJMSKAKL-SFHVURJKSA-N 484.474 4.699 0 50 JJAA CC(C)(C)OC(=O)N1CC(N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C2CC2)C1 685949461 SHGSDGQPJZPTQN-DEOSSOPVSA-N 492.572 4.720 0 50 JJAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)OCO4)cc1 1857526326 AJESNTDVCIZFLZ-WMZHIEFXSA-N 476.573 4.760 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)c1 1875346158 VJBRIEISQAQAMU-UHFFFAOYSA-N 499.032 4.881 0 50 JJAA NC(=O)c1cccc(Oc2ccc(NC(=O)C[C@@H]3CCc4cc(Br)ccc43)nc2)c1 1875352339 BUVNLTGSCBQJSD-HNNXBMFYSA-N 466.335 4.794 0 50 JJAA CCOc1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)ccc1Br 1875358006 FOXJSEOSYBWTJV-UHFFFAOYSA-N 473.392 4.647 0 50 JJAA COC(=O)[C@@H]1c2ccccc2C[C@@H]1NC(=O)[C@H](Oc1ccc(Br)cc1)c1ccccc1 2325861880 BEYJCZYFZWGXOB-YTFSRNRJSA-N 480.358 4.567 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 630273 FGOKVXJKWSYKIE-HXUWFJFHSA-N 493.512 4.536 0 50 JJAA biogenic CCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)sc(C)c1C 952338 GBKOHCKYORZUKD-UHFFFAOYSA-N 481.599 4.927 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(Oc2ccccc2)cc1 1099376 WYKGONWZXWYGJU-UHFFFAOYSA-N 464.465 4.902 0 50 JJAA Cc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1144134 MNXDVNVCUHLMNK-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA O=C1OC(c2ccco2)=N/C1=C/c1ccccc1OCCOc1ccc(Br)cc1 2822539 MDVMXHPGMZLIFA-NBVRZTHBSA-N 454.276 4.844 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 3051821 PSBODUGHKCJYFP-AWEZNQCLSA-N 481.630 4.862 0 50 JJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1F 8915948 FDSRGNSMDOKIGH-MTJSOVHGSA-N 466.921 4.837 0 50 JJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(Cc3cnn(C)c3C)CC2)cc1OC 11784949 NAELROHKFHNOCV-UHFFFAOYSA-N 463.557 4.739 0 50 JJAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCCCOc3cccnc3)CC2)cc1 12038258 ORRLOUMNKTYYLY-UHFFFAOYSA-N 458.606 4.680 0 50 JJAA O=C1N[C@@H](CC(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 12191035 QPEITYNVAIRHMX-GJZUVCINSA-N 489.579 4.786 0 50 JJAA CCCCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 13949375 ANBRYVFVSBKOQB-KDURUIRLSA-N 464.653 4.782 0 50 JJAA COc1ccc(-c2ccc(C(=O)NC3CC3)c(N3CCC(N4CCc5ccccc5C4)CC3)n2)cc1 14882819 IETLTXKAMMANNN-UHFFFAOYSA-N 482.628 4.677 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CCc3ccc(C)cc3)CC2)[C@H]1OCc1ccncc1 14884313 WHWGYJIHZGJQND-IHLOFXLRSA-N 497.639 4.659 0 50 JJAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCC(c2ccccc2)c2ccccc2)c1=O 15002832 UQUOFPQAUONKHO-UHFFFAOYSA-N 485.628 4.692 0 50 JJAA CCCCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CCCC)C(Cl)(Cl)Cl)cc1 19800795 UMKCXPUYHIYYAL-QGZVFWFLSA-N 482.861 4.933 0 50 JJAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl 19892549 YXZHAQLCOVPELD-INIZCTEOSA-N 470.850 4.773 0 50 JJAA CCc1c(C)sc2[nH]c(=S)n(NC(=O)CSCc3ccc(F)cc3Cl)c(=O)c12 20191579 UHBKCNJZWBYASZ-UHFFFAOYSA-N 458.005 4.787 0 50 JJAA Cc1c(CN2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)cnn1C 55089260 JUPJLUYQNJGJJO-LJAQVGFWSA-N 453.586 4.989 0 50 JJAA COc1cccc(N2C(=O)[C@@H]3ON(c4cccc(Br)c4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)c1 248117363 VSXXGGUJNSHFKH-DNVJHFABSA-N 493.357 4.817 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@]4(C)[C@H](CC[C@]4(Br)C(C)=O)[C@@H]3CC[C@@H]2C1 257356661 JOCGWJJBOLOYIK-ZYTRMEEASA-N 453.417 4.863 0 50 JJAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1C(=O)Nc1cc(F)cc(N2CCOCC2)c1 498821972 KICMXOBHLLKVKC-FQEVSTJZSA-N 481.355 4.604 0 50 JJAA Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@@H]2c2cccs2)cc1 918761996 LSAQFGUWNPQNRT-ZJSXRUAMSA-N 462.571 4.596 0 50 JJAA CNC(=O)[C@@]1(C)CCN(C(=O)NC[C@@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875316402 NUKPHKXLLJXVFK-UUOWRZLLSA-N 473.404 4.774 0 50 JJAA CC[C@@H](C)c1ccc(-c2csc(NC(=O)C[C@@H]3CS(=O)(=O)c4ccccc4O3)n2)cc1 1875354409 GXBXOWBLABKWHW-CRAIPNDOSA-N 456.589 4.887 0 50 JJAA CCc1noc(C[C@@]2(O)CCCN(C(=O)c3ccc(SC4CCCC4)c(C(F)(F)F)c3)C2)n1 2325757648 BPIZNBXYTBMZRW-QFIPXVFZSA-N 483.556 4.895 0 50 JJAA Cc1nc(C(F)(F)F)oc1C(=O)NC1(CN(C)C(=O)[C@H](C)c2ccc3ccccc3c2)CC1 2325829794 SJJHQNROLBISLY-CQSZACIVSA-N 459.468 4.680 0 50 JJAA Cc1cccc([C@H](C)C(=O)NCc2ccc3c(c2)CN(C(=O)[C@@H]2CC[C@@H]4[C@H](C2)C4(F)F)C3)c1 2325853545 UITUFDMMADEJGN-GSGKNRHYSA-N 452.545 4.939 0 50 JJAA C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(-n2cccn2)cc1 2325862923 NVTPCKVCYUONBT-MRXNPFEDSA-N 498.967 4.957 0 50 JJAA Cn1cc(CN[C@H](CCSc2ccccc2)C(=O)O)c(-c2ccccc2Br)n1 2325877718 YOHJHWTVRYSGLV-LJQANCHMSA-N 460.397 4.575 0 50 JJAA COC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CC[C@H](C)C2 628188 VZTIEFIZIBLKEK-ZDUSSCGKSA-N 480.615 4.895 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 670228 HINRDVCNTXTSSR-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOC(=O)c1c(NC(C)=O)sc2c(OCCN(CC)CC)c(Br)ccc12 722149 CSQPRVLHHWJZIO-UHFFFAOYSA-N 457.390 4.520 0 50 JJAA C[C@H](OC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1)C(=O)c1ccccc1 1178627 KMMYHVWFHBASIU-AWEZNQCLSA-N 478.298 4.678 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4ccccc4n3)C2=O)cc1 1253272 QDRBSOUXCDBQEQ-JOCHJYFZSA-N 483.549 4.898 0 50 JJAA CCc1cccc(CC)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2881030 IKWHHGFNXDKYQN-UHFFFAOYSA-N 482.602 4.906 0 50 JJAA O=S(=O)(NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1)c1ccsc1 12325381 ASDGOXVELKPQKA-UHFFFAOYSA-N 462.959 4.574 0 50 JJAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccc(Cl)cc4)oc3C)c(=O)n(-c3ccccc3)c2n1 12446374 RGBPZAPABAWCHW-UHFFFAOYSA-N 472.932 4.829 0 50 JJAA CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13746548 NBDNYBKFPOCIJO-MRXNPFEDSA-N 480.428 4.501 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)c(F)c(F)c2)C4)cs1 14997608 MYHCZWQXEFZLIJ-FZMZJTMJSA-N 490.576 4.897 0 50 JJAA CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 16447456 PWAMKLVCXLHZNM-UHFFFAOYSA-N 468.351 4.579 0 50 JJAA COc1ccccc1N[C@@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 25578054 CDHOIGAZEYUBSG-HNNXBMFYSA-N 499.563 4.838 0 50 JJAA COC(=O)c1sc2nc(CN3CCN(c4cccc(Cl)c4)CC3)ccc2c1NC(=O)C(C)C 55100304 JSYATNVKYPDCNG-UHFFFAOYSA-N 487.025 4.653 0 50 JJAA COc1ccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1 139649736 UCTFHQIYDHXCOT-RSXGOPAZSA-N 450.487 4.623 0 50 JJAA Cc1c(CC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 252695364 YUAKFYVAOOFLLO-WGSAOQKQSA-N 481.589 4.679 0 50 JJAA biogenic COc1ccc(C[C@@H](C)N2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 299777970 OLFUERRCTZIHHC-HSZRJFAPSA-N 498.627 4.520 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2-c2n[nH]c(=NC(=O)c3cccs3)s2)cc1F 1857800937 STAUUXOXFAKIPU-UHFFFAOYSA-N 477.546 4.941 0 50 JJAA CN(C(=O)c1ccc(COc2ccc(Br)cc2)cc1)[C@H](Cc1ccccc1)C(=O)O 1875343413 IABHAXFQZMWHKA-JOCHJYFZSA-N 468.347 4.796 0 50 JJAA COC(=O)[C@H]1CC[C@H](C2CCCCC2)CN1C(=O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1 1875343659 PWTPSZXLKVZQGC-LEWJYISDSA-N 477.527 4.924 0 50 JJAA Cc1ccc(-c2nnc([C@H](C)OC(=O)[C@H](C)SCC(=O)Nc3ccc(F)cc3)o2)cc1C 1875351929 NSVZFMBTDBJGLU-HOTGVXAUSA-N 457.527 4.857 0 50 JJAA COc1ccc(CCNc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1OC 1125337 UGLGYINYUNNCNW-UHFFFAOYSA-N 452.985 4.610 0 50 JJAA Cc1ccccc1CNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1174164 YLECVPQOVUWGIQ-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(OC)cc3OC)s2)cc1 2368892 ORPATRGLCJROIQ-UHFFFAOYSA-N 463.606 4.587 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2855543 UZPBUCJUMSFJET-UHFFFAOYSA-N 450.988 4.531 0 50 JJAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(Cl)c(C(=O)O)c1 2874538 WQTHNVRQTJFTNO-UHFFFAOYSA-N 480.933 4.722 0 50 JJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 2980971 VBZNJNMDBZWZBP-UHFFFAOYSA-N 479.341 4.556 0 50 JJAA Cc1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 2984852 RAMKJPVTKABJBB-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CCN(C(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C)c1ccc(F)cc1 8595835 KYYTVWUOQKWCIA-UHFFFAOYSA-N 454.505 4.992 0 50 JJAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 8934852 YDWUQAGXIUGHAK-UHFFFAOYSA-N 490.560 4.866 0 50 JJAA Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cc(C(C)C)nn4C)c(C)o3)c2)c(C)o1 11838378 ZIVIMNVRBHMDGY-UHFFFAOYSA-N 475.549 4.899 0 50 JJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2c(C)nn(C)c2Cl)CC1 11838855 IHMAPUMFKCKXMA-UHFFFAOYSA-N 457.924 4.789 0 50 JJAA Cc1ccc(CNc2ncnc3sc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(C)c23)o1 11995648 RDKZJDPZSJPREG-UHFFFAOYSA-N 465.554 4.615 0 50 JJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc(F)c(F)cc2F)O3)n1 12053443 PWVHOXCMIHECDS-LBPRGKRZSA-N 465.884 4.670 0 50 JJAA Cc1csc(CN(C)C(=O)c2c(Cc3ccccc3C)n(Cc3ccncc3)c(C)cc2=O)n1 12243633 WRIDXFVRXYDLSH-UHFFFAOYSA-N 472.614 4.536 0 50 JJAA CCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OC 16382483 RVGJHSOOGVWIHU-HSZRJFAPSA-N 453.608 4.922 0 50 JJAA COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2ccc(C)c(C)c2)ccc1OCC(F)(F)F 20608275 RCLBBTOKIOCQEQ-UHFFFAOYSA-N 497.539 4.691 0 50 JJAA CCNC(=O)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc2ccccc12 23358929 RZELVJRQLAZWOF-QPPBQGQZSA-N 455.524 4.727 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1C/C(Cl)=C/c1ccccc1 52606423 BDVOCZXVTDOKBY-DALGWMDPSA-N 455.027 4.902 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 226838165 TWRMAQGRZFHYQW-JTKRFKOTSA-N 474.969 4.964 0 50 JJAA COc1cc(O)ccc1CN1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 299786478 KSFVKOHHSPWGRW-MHZLTWQESA-N 480.628 4.537 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2ccc(C)cc2C)C(C)C)cc1 846212 PHAOIBFPOOWOLB-RUZDIDTESA-N 473.573 4.957 0 50 JJAA C[C@@H]1CCCN(C(=S)SCC(=O)c2cc(Br)cc(Br)c2O)C1 896365 WVXUIXINYPYVRB-SECBINFHSA-N 467.248 4.850 0 50 JJAA COc1cc(C(=O)Oc2ccccc2/C=C2/N=C(c3cccc(C)c3)OC2=O)cc(OC)c1OC 1169961 GNCYFAQMNITBPO-DEDYPNTBSA-N 473.481 4.585 0 50 JJAA CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)N2CCCCC2)cc1 1441230 AVOZMDVRFMJZOA-QGUKFAFCSA-N 496.401 4.916 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 2185709 PWGVOMCRNOYXSC-OKHMJZBSSA-N 451.522 4.615 0 50 JJAA COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2192087 WLORRNDRJMHILK-MRXNPFEDSA-N 470.753 4.512 0 50 JJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(C)cc4)n3N)ccc21 2265592 JNZHFSKNLNVAOJ-UHFFFAOYSA-N 456.575 4.826 0 50 JJAA Cc1ccccc1N[C@@H]1C[C@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2c(C)cccc21 2291701 BKZZWFBTFVHKJL-YADARESESA-N 453.542 4.878 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3n2)cc1 2303263 CWXSBYRWSUCJIV-UHFFFAOYSA-N 481.965 4.526 0 50 JJAA C[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2 2320737 XJZITXWFRRCBNX-SIBVEZHUSA-N 452.554 4.650 0 50 JJAA CCCC12CN(C(=S)Nc3ccccc3)CC(C)(CN(C(=S)Nc3ccccc3)C1)C2=O 2861457 AVRZOGVJZQKVLZ-UHFFFAOYSA-N 466.676 4.774 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2F)cc1 9907124 IGUUNCXGOVTFMR-RUZDIDTESA-N 485.519 4.932 0 50 JJAA COc1ccc(F)c(C[C@@]2(CCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)c1 11787936 ZWYGTCUPXOTFLR-LITSAYRRSA-N 474.576 4.906 0 50 JJAA O=C(Cc1ccc(N2CCC(N3CCC[C@@H](C(=O)c4ccccc4)C3)CC2)cc1)NCc1ccccn1 11881196 MLZYXRBODCSFFF-AREMUKBSSA-N 496.655 4.504 0 50 JJAA COc1ccc2cc([C@H](C)NC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC(C)C)c3=O)ccc2c1 12199685 YYRUXAKEILJWHX-FQEVSTJZSA-N 497.595 4.688 0 50 JJAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1ccc(Oc3ncccn3)cc1)CC2 14740413 VXPHLFMMAOHQKD-UHFFFAOYSA-N 497.599 4.833 0 50 JJAA O=C(c1cc(C2CC2)nc2ccccc12)N1CCC(Oc2cccc(CN3CCOCC3)c2)CC1 14883833 HPXTZWXBMGYLQQ-UHFFFAOYSA-N 471.601 4.628 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)cc(F)c2)C4)cs1 15002358 XSOBRMXMUVHVQM-YVEFUNNKSA-N 472.586 4.758 0 50 JJAA CC(=O)c1cccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 16448668 LIRGFUQTOSAFHY-UHFFFAOYSA-N 482.627 4.895 0 50 JJAA CCC(=O)Nc1cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c2c(c1)nc(Cc1ccccc1)n2C 20455335 KYWNOEQCJVNYLY-DEOSSOPVSA-N 495.505 4.941 0 50 JJAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 32623124 SSBQPVBBYKLQJA-HSZRJFAPSA-N 461.562 4.632 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3c(C)nn(C)c3C)ccc2c1NC(=O)c1ccccc1 55109427 QQUIWKUGBYRKIU-INIZCTEOSA-N 491.617 4.879 0 50 JJAA CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)cc1 100721819 LDIQKLGDYAMPSG-NAKRPHOHSA-N 491.499 4.961 0 50 JJAA CC(C)(C)OC(=O)N[C@H]1CCc2ncc(NC(=O)NCCCSc3ccccc3)cc2C1 1202638173 CYTDKNFIWWOWKN-SFHVURJKSA-N 456.612 4.768 0 50 JJAA COc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cc1OC 1875306392 CTYVOKBUYWSCQD-QFIPXVFZSA-N 476.392 4.876 0 50 JJAA Cc1ccc(Cn2cc(C(=O)N3CCN(CCN4[C@@H](C)CC[C@@H]4C)CC3)c(-c3ccc(C)cc3)n2)cc1 1875325444 NQRQJPDHZJMTTJ-UIOOFZCWSA-N 499.703 4.846 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3n2)cc1OC 848638 AAJFKEGPWYUXBG-UHFFFAOYSA-N 480.830 4.609 0 50 JJAA COc1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)cc2)cc1 1112429 HHNBBCRWXZMLRT-UHFFFAOYSA-N 479.627 4.790 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)C2CCCCC2)cc1 2078491 UBIGTMGYNSICKY-UHFFFAOYSA-N 465.413 4.720 0 50 JJAA COc1ccc(OC)c(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)c1 12165947 RJUDAPORKUGEGE-SFHVURJKSA-N 454.592 4.595 0 50 JJAA CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C(=O)N(Cc3ccccn3)C(=O)N4Cc3ccccc3)[C@@H]1C2 14749677 FNHHLNYDCWLJNL-AHWVRZQESA-N 484.644 4.873 0 50 JJAA CC(C)c1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 22809822 BWSOCKBQFOCZAT-MHZLTWQESA-N 467.613 4.849 0 50 JJAA O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Br)cc1 96100758 XWEUSHZGWNGWNY-GOSISDBHSA-N 470.392 4.570 0 50 JJAA CCOc1cc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)ccc1O 136568370 FFHXJVGNZDIIQS-UHFFFAOYSA-N 472.449 4.595 0 50 JJAA COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12 215506620 VSUDRCZPHWUXEW-UHFFFAOYSA-N 466.466 4.582 0 50 JJAA NC(=O)c1cccc(Oc2ccc(NC(=O)C[C@H]3CCc4cc(Br)ccc43)nc2)c1 1875352340 BUVNLTGSCBQJSD-OAHLLOKOSA-N 466.335 4.794 0 50 JJAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1131361 CKCDFPMRJOVFCO-IBGZPJMESA-N 479.602 4.601 0 50 JJAA CC(C)OC(=O)c1c(NC(=O)[C@]2(C)CC2(Br)Br)sc2c1CCC2 2091203 STZHQKPCNJCNLG-HNNXBMFYSA-N 465.207 4.637 0 50 JJAA COc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(Br)cc2)cc1 2821311 DEZOZHMKCFSBCE-QFIPXVFZSA-N 496.357 4.937 0 50 JJAA O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(Nc3nc(Cl)nc(Cl)n3)cc21 4517213 HWQQCFPHXPNXHC-UHFFFAOYSA-N 495.278 4.901 0 50 JJAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccc(Cl)cc1 8996849 DHGZZMKPLZREAX-UHFFFAOYSA-N 454.914 4.582 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cccc(F)c3F)CC2)N(C)C(=O)c2ccco2)c1 12130522 UUNJNLSEIYATLK-QHCPKHFHSA-N 482.527 4.802 0 50 JJAA COc1ccccc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1cccs1)[C@@H]2OC 12155928 IYSIDJNXWDBVPS-RPBOFIJWSA-N 462.615 4.790 0 50 JJAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 12244729 VYSRNQHBFXNAOP-QFIPXVFZSA-N 488.531 4.930 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1 12467714 CNIUQKDRGHPCEU-DLBZAZTESA-N 496.921 4.520 0 50 JJAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14541108 JYZYJZQKWRJSGO-QGZVFWFLSA-N 491.592 4.590 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3ccc(F)c(F)c3)CC2)N(C)C(=O)C2CC2)c1 14968262 FCCZHRNDVNWBMD-UWAOBNACSA-N 482.571 4.705 0 50 JJAA Cn1nnnc1SCC(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 15799844 KQUIAMCUKCBDFS-UHFFFAOYSA-N 478.628 4.996 0 50 JJAA CC[C@H](Oc1ccccc1)C(=O)NCc1cccc(CNC(=O)[C@H](CC)Oc2ccccc2)c1 16246959 DWPXFRFWGFYKIJ-UIOOFZCWSA-N 460.574 4.634 0 50 JJAA CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 73197290 HHICWLZMNOCMIQ-UHFFFAOYSA-N 456.550 4.901 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1 100574379 ZUFBABYGWRLRJQ-ROUUACIJSA-N 459.727 4.724 0 50 JJAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5OCc5ccccc5)no4)c3CO2)c1 169758480 VXOWPODZEAJIFW-XMMPIXPASA-N 481.512 4.854 0 50 JJAA O=C(CC[C@@H]1CN(Cc2ccc(Cl)cc2)CC[C@@H]1N1CCOCC1)Nc1ccc(F)c(F)c1 208067395 ASKXAZRFZMKJQQ-DVECYGJZSA-N 477.983 4.560 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239174472 QBPAGUHCYLRMKQ-XYNCURNNSA-N 453.325 4.803 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccc(Cl)c2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247818235 HAOYILUZYVJOQC-BTKWVRSESA-N 495.362 4.512 0 50 JJAA O=C(C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1C[C@@H]2[C@@H](CC[C@H]2N=c2[nH]c(Cl)nc3c2CCC3)C1 1875338451 YLIDDZZAEIIKBF-ASBHLXATSA-N 457.062 4.686 0 50 JJAA Cn1cc(Cl)c(Cc2nc(Cc3cccnc3)nn2-c2ccccc2Cc2ccccc2)n1 1875349277 SJAPHQVSUUEBRS-UHFFFAOYSA-N 454.965 4.822 0 50 JJAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1F 683431 NNDLXDMKHRWBOL-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1169999 TUDFEJKQOMYCQJ-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(C)cc2)cc1 2815218 OWODSZOLKZPDMT-UHFFFAOYSA-N 456.608 4.596 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cccc(Br)c2)cc1 2958143 KOZAOCJGBWLYFT-GOSISDBHSA-N 487.419 4.830 0 50 JJAA O=C(NCc1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 12246529 XDHSRNMBCJLPGK-UHFFFAOYSA-N 486.919 4.691 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(C3Cc4ccccc4C3)CC2)N1CCc1ccccc1 14746203 LIPCCFGVLQQEGK-UHFFFAOYSA-N 479.624 4.696 0 50 JJAA CCc1ccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)o1 14958640 OXXHSNUIGFOIFI-XMMPIXPASA-N 463.626 4.626 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccn2-c2nccs2)n1C[C@H]1CCCO1 14990932 DPQVQRNFWWJUJU-JOCHJYFZSA-N 494.690 4.937 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 15068194 RVGMSCFPIAKLAJ-GDLZYMKVSA-N 496.659 4.714 0 50 JJAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1c[nH]nc1-c1ccc(F)cc1 19223510 UDCKGGPQIWWGEL-AREMUKBSSA-N 470.548 4.858 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NCc1nccs1)CC3 20324837 VVCDAAGGFJJBDN-HNNXBMFYSA-N 476.549 4.629 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@H]4c4ccco4)cc3n2)c1 21525342 IWIILCYNXPYEGJ-SFHVURJKSA-N 456.424 4.994 0 50 JJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(=Cc5ccc(F)c(F)c5)CC4)c3)cc21 475235552 UBQWNDZROUICCX-UHFFFAOYSA-N 460.484 4.939 0 50 JJAA Cc1ccc2nc(COc3ccc(C(=O)N4CCc5c(cnn5-c5ccccc5)C4)cc3)cn2c1 479168570 LJIIWXALRQEQBS-UHFFFAOYSA-N 463.541 4.606 0 50 JJAA CC(=O)c1ccc(N2CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)c(F)c1 750308234 IWIFACHVMXDQTD-UHFFFAOYSA-N 486.547 4.585 0 50 JJAA NC(=O)N[C@@H](CC(=O)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1 2325825549 UTCVCSPCTHPSOZ-XUZZJYLKSA-N 484.383 4.934 0 50 JJAA O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 1131477 FSQUHGTUSMOEGB-UHFFFAOYSA-N 477.402 4.747 0 50 JJAA aggregator C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 1142006 YSKUYMKAPFLBHS-MRXNPFEDSA-N 489.391 4.506 0 50 JJAA O=C(NC(=O)c1ccccc1)Oc1c(Br)cc(Br)cc1Br 1226909 XUDGDHGCPITVCN-UHFFFAOYSA-N 477.934 4.903 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)OCC)cc3)c2)cc1 1230671 UELNCDIOIAUSIU-UHFFFAOYSA-N 460.486 4.545 0 50 JJAA CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 2047214 PRDFBSVERLRRMY-UHFFFAOYSA-N 452.562 4.924 0 50 JJAA biogenic,investigational CCc1c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(=O)cc(C)n1Cc1cccs1 11881988 OWXQEEBETCZCFP-UHFFFAOYSA-N 479.690 4.556 0 50 JJAA Cc1cccc(C(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)n1 12037423 PSIWKCNUTHMVRW-UHFFFAOYSA-N 470.529 4.691 0 50 JJAA COc1cc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)ccc1F 12041811 OUANBEDGGGMDRT-DEOSSOPVSA-N 493.627 4.618 0 50 JJAA C[C@H](Cc1ccc(O)cc1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 12190613 QKGUVMMFIDJIDF-JOCHJYFZSA-N 473.617 4.656 0 50 JJAA CC(C)(C)OC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 15722337 BXLIDDXLXQZXMR-SANMLTNESA-N 453.586 4.935 0 50 JJAA COc1ccc(CNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 16309660 FDXWKCDLTWMMIV-UHFFFAOYSA-N 492.519 4.534 0 50 JJAA O=C(c1ccc2c(c1)-c1ccccc1C2)N1CCN(Cc2nc(O)c3c4c(sc3n2)CCCC4)CC1 746506666 ZTHASQUVLJZVDT-UHFFFAOYSA-N 496.636 4.805 0 50 JJAA C[C@H]1C(=O)Nc2ccc(-c3csc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)n3)cc21 1859514589 XFAHCZUHUFLCIE-CQSZACIVSA-N 494.532 4.919 0 50 JJAA Cc1cc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)nn(-c3ccccc3)c2n1 1875253060 DHZKTNXAIVHJHX-XMMPIXPASA-N 481.600 4.755 0 50 JJAA COc1ccc(NS(=O)(=O)c2cc3c(Br)cncc3s2)cc1C(F)(F)F 2325840659 KKJNCIWPXPCSHI-UHFFFAOYSA-N 467.288 4.887 0 50 JJAA COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1 643770 NWDDNFJSDKPSHI-UHFFFAOYSA-N 461.543 4.935 0 50 JJAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc(OC)c1OC 673811 NSZNPCMPJZUYGR-UHFFFAOYSA-N 484.574 4.691 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3n2)cc1 678077 XWOIBAOPQVHBRO-UHFFFAOYSA-N 496.390 4.709 0 50 JJAA CC(C)(C)c1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1 1084470 IGGHJDMGMCQTGE-XMMPIXPASA-N 450.604 4.607 0 50 JJAA Cc1ccccc1N[C@@H]1C[C@@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2c(C)cccc21 2291699 BKZZWFBTFVHKJL-NTKDMRAZSA-N 453.542 4.878 0 50 JJAA CC(C)CC(=O)N[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl 2566809 SHXFTDRUATVLSE-GFCCVEGCSA-N 450.741 4.850 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 2810968 GAPTYPFABCIXNQ-UHFFFAOYSA-N 458.371 4.593 0 50 JJAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c(OC)c1 2848550 SMLNTFWICJWPCJ-UHFFFAOYSA-N 474.623 4.591 0 50 JJAA COc1ccc(CCNC(=O)Cc2c(OC)ccc3cc(Br)ccc23)cc1OC 2890592 PHSYMJNKGPBUTB-UHFFFAOYSA-N 458.352 4.530 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 2982126 UVCBLSLNYXGHJA-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1 4164976 SHFJTAVSONGGCC-UHFFFAOYSA-N 478.549 4.509 0 50 JJAA COc1ccc(N2C(=O)C[C@@H](SC(=N)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)C2=O)cc1 6973758 ZKVNEUJUGDPZNB-BJKOFHAPSA-N 484.581 4.846 0 50 JJAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 9330092 MGQHNVCOBDEABA-UHFFFAOYSA-N 466.510 4.859 0 50 JJAA Cc1csc(CN(C)[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)n1 14879903 AZRSCMVEAOKDKP-LJQANCHMSA-N 464.660 4.845 0 50 JJAA O=S(=O)(c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20149442 WMBTZOFOPYCVPT-UHFFFAOYSA-N 471.420 4.545 0 50 JJAA CC(=O)c1cc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cs1 20351659 JBZHVAUXDOICSQ-OAQYLSRUSA-N 451.558 4.756 0 50 JJAA COCCOCO[C@@H]1[C@H](OCc2ccc(OC)cc2)[C@H]2CCC(=O)[C@@](O)(CCCC1(C)C)C2(C)C 43763236 UISOGXOQPGEHAO-KPOFERKLSA-N 492.653 4.533 0 50 JJAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCCC3=CCCCC3)cc2)n1 299770023 QAECNQQLUNMPCA-AREMUKBSSA-N 474.649 4.797 0 50 JJAA O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2nsc3ccccc23)CC1 888105160 YEOMOTAKZOVTCI-UHFFFAOYSA-N 488.657 4.942 0 50 JJAA CSC[C@H](C)c1nc(-c2ccc(-n3nc(C)cc3C)cn2)nn1Cc1cc(F)cc(F)c1 1875348428 QFGXRKYVQJKYJZ-AWEZNQCLSA-N 454.550 4.936 0 50 JJAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 791062 XJRYRNFATUUWLV-UHFFFAOYSA-N 459.527 4.567 0 50 JJAA COc1ccc(-n2nc3ccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3n2)cc1Cl 1078359 MUDIKTSQTBDTHP-UHFFFAOYSA-N 480.315 4.569 0 50 JJAA CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2963888 WIMYMORAUACAJY-QQNJPBSNSA-N 474.354 4.989 0 50 JJAA biogenic COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1cn3ccsc3n1)C2 11783618 HKWITGZEQVSDLL-UHFFFAOYSA-N 469.950 4.768 0 50 JJAA O=C([C@H]1CC12CCN(Cc1cccc3ccccc13)CC2)N1CCN(Cc2ccccc2)CC1 11869281 FKAZEAYJCVQSSP-MUUNZHRXSA-N 453.630 4.786 0 50 JJAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)Cc1ccc3c(c1)OCO3)C2 12132646 VXXXRFPMKQPXFS-UHFFFAOYSA-N 451.906 4.708 0 50 JJAA CCOc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)cc1 12411985 HWOHNGTXAVDHGI-UHFFFAOYSA-N 482.540 4.575 0 50 JJAA Cc1nc2ncccn2c1C(=O)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1 14533547 BFNRKCMJTHFADM-UHFFFAOYSA-N 495.608 4.690 0 50 JJAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)o1 14747545 MXRYLGQIYKSYNU-JOCHJYFZSA-N 480.653 4.864 0 50 JJAA O=C(NCCCc1ccccc1)[C@H]1CC12CCN(Cc1cccn1-c1ccc(Cl)cn1)CC2 14884791 CEODQHMJRXCGCA-XMMPIXPASA-N 463.025 4.877 0 50 JJAA CC[C@H](C)n1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14954680 BXBFMTUVXXYYOE-KRWDZBQOSA-N 493.526 4.664 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)[C@@H](C)c3nc(C)cs3)c21 15070270 YGBBKAPSAUDJJF-KRWDZBQOSA-N 483.638 4.800 0 50 JJAA Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)s1 16226229 TUTNTAKGFIEBLO-UHFFFAOYSA-N 471.582 4.958 0 50 JJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\C=C/c3ccccc3)c2=O)=N1 16730155 IPFNDEOBPQUCKS-RONLXZEGSA-N 498.629 4.705 0 50 JJAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc2c1CCCCCC2 20168474 RANPYTLMJAVQKJ-UHFFFAOYSA-N 473.664 4.808 0 50 JJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2cccc(O)c2)CC1 20168654 AYOHPNWRAVPGNN-UHFFFAOYSA-N 467.616 4.816 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1Cl 20449895 BVPUQBUWUKHWIL-NQIIRXRSSA-N 453.936 4.616 0 50 JJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@H](C)O)c4)c3N2)c1 101257720 IJSUNHHCVDZIKY-MRFFXTKBSA-N 460.456 4.858 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101523570 DLAJWQKQRQXWDD-CVSNDOPFSA-N 465.549 4.901 0 50 JJAA C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239637014 BIHPNWWUDFYMLD-SMSYFYOWSA-N 450.402 4.921 0 50 JJAA COC[C@@H]1CCO[C@@H]1c1nnc(N(Cc2cc(Br)ccc2F)C(C)C)n1CC1CC1 2325840360 YYEFCMBXKKGKNC-JXFKEZNVSA-N 481.410 4.729 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nc3ccccc3c2=O)cc1 633504 WPHXJKIXWNXLIC-UHFFFAOYSA-N 481.961 4.787 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cc(C)cc(C)c2)cc1OC 824381 SURBKTYXIVOERN-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(I)cc3)c2)cs1 1110965 UEJVHTSDULSZED-UHFFFAOYSA-N 456.330 4.524 0 50 JJAA Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1158015 OVENRBRNKYFKOP-LFIBNONCSA-N 495.608 4.815 0 50 JJAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 2979407 UYMMJCFQGWETEY-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4Cl)cc3)CC2)cc1 9892180 GOKJEFBYSJADTN-UHFFFAOYSA-N 463.965 4.628 0 50 JJAA Cc1ccsc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@@H](C)Oc1cccc(Cl)c1)C2 11913680 NUYWDNSZMNOQFT-QGZVFWFLSA-N 484.021 4.696 0 50 JJAA Cn1c(CCNC(=O)[C@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)nc2ccccc21 12151393 RSULDLIYOOSWTN-JOCHJYFZSA-N 485.657 4.658 0 50 JJAA COc1ccc(CCNC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccc(C)cc2)cc1OC 15769879 HXZKLADWVPAFOH-KQWNVCNZSA-N 478.976 4.795 0 50 JJAA CS(=O)(=O)N(Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccccc1 15823180 CKLLYBXCTSJROX-UHFFFAOYSA-N 462.615 4.748 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1cc(Cl)cc(Cl)c1 137373536 RYLMNLLUZMAHIX-PCCBWWKXSA-N 455.297 4.750 0 50 JJAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2 253401767 FVGAKIJPXCMECY-NRFANRHFSA-N 485.492 4.504 0 50 JJAA biogenic Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)CSc1ccccn1 299778186 PRHHDRKTGUFDDO-UHFFFAOYSA-N 472.570 4.635 0 50 JJAA CN(Cc1ccc2ccccc2c1)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1 915326918 WBVKPFXLHVKICE-UHFFFAOYSA-N 464.591 4.755 0 50 JJAA CC1=NN(c2ccc(C(=O)Nc3ccc(F)c(NS(=O)(=O)c4ccc(C)cc4)c3)cc2)CC1 1875253064 IRNWDWVYLLHODK-UHFFFAOYSA-N 466.538 4.773 0 50 JJAA CC[C@H]1c2ccc(OC)c(OC)c2CCN1C(=O)c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C 2325840185 SPRRHBHOWBQXHP-FQEVSTJZSA-N 488.510 4.820 0 50 JJAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccccc1Br 1408536 ZJVRSQHWHMAORP-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cncc(Br)c1 2857275 CIPFNEMDQAPBEW-UHFFFAOYSA-N 499.796 4.712 0 50 JJAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3C)cc12 2857905 XYIFIBGQTIXPLG-UHFFFAOYSA-N 466.490 4.822 0 50 JJAA COc1ccc(C(=O)/N=c2\sc3c(n2CC(=O)N(c2ccccc2)C(C)C)CCCC3)cc1 4531451 PRDJCXDBFNWLNC-RQZHXJHFSA-N 463.603 4.620 0 50 JJAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc(Cl)c1 8395920 CVBNAVJNPWPHQC-UHFFFAOYSA-N 482.924 4.612 0 50 JJAA COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 12034882 TVNKYWLJVNLMJZ-IVZHQMGZSA-N 472.463 4.573 0 50 JJAA COc1ccc(/C=C/C(=O)N(Cc2cccc(OCCN3CCCCC3)c2)C2CC2)cc1OC 12035233 IWOJIRZWAJDRSW-GXDHUFHOSA-N 464.606 4.773 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)CC1=CCCCC1)CC2 12099904 PFGGVIHUWYXXNX-SXOMAYOGSA-N 473.617 4.722 0 50 JJAA Cc1oc(-c2ccc(C(C)C)cc2)nc1Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O 12372641 XIJWUCMABUHUTA-UHFFFAOYSA-N 452.514 4.683 0 50 JJAA COc1cc(OC)c(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1 23338261 NDYDRVHGZPSNSB-LJQANCHMSA-N 451.542 4.997 0 50 JJAA CCOc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 169758419 GTSLKVRBBFVHSM-SFHVURJKSA-N 457.412 4.684 0 50 JJAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758644 ZYSQIIKVYCQJHG-DEOSSOPVSA-N 497.039 4.667 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239030622 CDEKWQCTNKVVHW-OPLYSGQSSA-N 453.325 4.803 0 50 JJAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)CC1 252486352 JDWHYNQWGDISEI-MPCDZSKCSA-N 454.574 4.878 0 50 JJAA CO[C@H](C(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccccc1C(F)(F)F 1875287965 IDEUVIKQJFGXRS-VFNWGFHPSA-N 496.493 4.501 0 50 JJAA CC1(C)OC(=O)c2ccccc2[C@@H]1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21 1875343765 UDVVHBJGQIMAPJ-RUZDIDTESA-N 455.510 4.726 0 50 JJAA COc1ccc([C@@H](NS(=O)(=O)c2cccc3c2CCN(C)C3)c2ccc(C(F)(F)F)cc2)cc1 2325839845 GVOQHCMACBDWTM-DEOSSOPVSA-N 490.547 4.770 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 681334 OARFMTZFYVLMLI-UHFFFAOYSA-N 451.577 4.653 0 50 JJAA O=C1c2ccccc2C(=O)N1CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 707677 CGPGYCAQVLJTKY-UHFFFAOYSA-N 465.538 4.568 0 50 JJAA aggregator COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1C 1061260 KNROMMVHGZFXKY-UHFFFAOYSA-N 457.280 4.642 0 50 JJAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccccn4)CC3)cc(-c3ccc4c(c3)OCO4)nc12 1460701 DNWKACBIGKGXRD-UHFFFAOYSA-N 486.959 4.950 0 50 JJAA COc1ccc(CCNC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(C)cc2)cc1OC 2677599 HXZKLADWVPAFOH-XQNSMLJCSA-N 478.976 4.795 0 50 JJAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 6025837 PBLRNWDQFKUMEU-KRXBUXKQSA-N 454.360 4.903 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 8444457 SREUXJMFLPMDPL-UONOGXRCSA-N 466.353 4.794 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C)c1C 9237731 DVFPCIQYMCNROL-UHFFFAOYSA-N 493.610 4.972 0 50 JJAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CC3CCCC3)CC2)[C@H]1OC 11812955 DTRIICRQFAWOMI-SXOMAYOGSA-N 476.617 4.635 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccco3)C(F)(F)F)CCC(=O)N2)c2ccccc12 12035425 CDAKWUZIZWNSFH-DNQXCXABSA-N 474.479 4.833 0 50 JJAA O=C(Cc1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1 12190524 VOUPQAQZCLBXFT-GCJKJVERSA-N 457.039 4.905 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 12190742 JTIBDKZNIAJDFE-AREMUKBSSA-N 485.657 4.924 0 50 JJAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1)N(C)C(=O)C1CCC1 12278811 KDUQCHKOEZGNCE-NDEPHWFRSA-N 484.644 4.903 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 14185874 PFLWCSVIQAAMJD-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1 15006263 DWRKNKAERRXPNE-UHFFFAOYSA-N 490.581 4.637 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(Cn3nc(C(F)F)cc3C(F)F)n2CC)cc1 20214555 DHLANXPHRUHPDW-UHFFFAOYSA-N 486.495 4.548 0 50 JJAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(OC)c(OC)c1 20259032 YQNQAWBSHYHTBU-UHFFFAOYSA-N 456.589 4.748 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)O[C@@]4(C)[C@@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@H]([C@@H]1CC[C@H](C)CO1)[C@@H]5C 257347954 ZVWYYOFKTBRFSC-ZYKXGYOASA-N 488.665 4.921 0 50 JJAA Cc1ccc2c(c1)C(=O)N(CC(=O)NCc1ccccc1-c1ccc(Cl)cc1Cl)C2=O 1457902322 KLENGUMEPPKQLA-UHFFFAOYSA-N 453.325 4.881 0 50 JJAA CCOc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 636666 XULVTZLXVWBPFN-UHFFFAOYSA-N 495.439 4.810 0 50 JJAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 674321 KGZLKMUGKLJIDQ-UKRRQHHQSA-N 466.261 4.953 0 50 JJAA Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/N=C(c4ccccc4Cl)OC3=O)c2)cc1 2825221 DGHBVIKFIKUBBR-KGENOOAVSA-N 453.903 4.761 0 50 JJAA CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 3830746 AUVVAXYIELKVAI-UWBTVBNJSA-N 480.649 4.943 0 50 JJAA biogenic,in-vitro O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(Br)ccc2OCc2ccccn2)N1 8740408 CGBMNTFDANGFBQ-OFNKIYASSA-N 478.346 4.593 0 50 JJAA biogenic O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccccc3F)CC2)C(=O)N1C1CCCC1 11910070 DNCXXSQHBMPMOV-MHZLTWQESA-N 467.560 4.653 0 50 JJAA O=C1CC[C@@H]2CN(Cc3cccn3-c3nccs3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 12023263 JLPFGWNPBNTAHQ-NQIIRXRSSA-N 474.552 4.966 0 50 JJAA Cc1csc(SCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)n1 12037949 RUJWWLNRBYDRLC-HSZRJFAPSA-N 494.686 4.561 0 50 JJAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)c1sccc1C 12042175 HOKPAVZIXDSQMP-UHFFFAOYSA-N 479.646 4.505 0 50 JJAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 14978216 JHSRJFZPQKDTGP-UHFFFAOYSA-N 479.577 4.784 0 50 JJAA O=c1c2c3c(sc2ncn1CCc1c[nH]c2ccccc12)C[C@@H](NCc1cccc(F)c1)CC3 14978326 RFMJGCPEQKGXSK-FQEVSTJZSA-N 472.589 4.968 0 50 JJAA Cc1ccsc1C(=O)NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 15008862 DBIGMYBWSCOOAS-MRXNPFEDSA-N 482.553 4.857 0 50 JJAA O=C(c1ccc(N2CCOCC2)cc1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 15009002 OLLMZYOUVWEZFI-HXUWFJFHSA-N 462.981 4.653 0 50 JJAA O=C(c1cnn2cccnc12)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 15072015 PJFUUOLCPGGXJM-HSZRJFAPSA-N 453.546 4.702 0 50 JJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 16212804 ZFGWBPVLKJBYHW-CQSZACIVSA-N 457.379 4.574 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1 34847585 PVKLFWOFBSUDRX-DMVFFGLYSA-N 493.437 4.555 0 50 JJAA COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 239425861 VJUJCGPFABERHX-IDISGSTGSA-N 476.529 4.972 0 50 JJAA C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCCCC[C@H]2c2cccn2C)cc1 248131416 NEWYVRHJTOJOIT-OTPAQWSUSA-N 451.611 4.951 0 50 JJAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cccc3c(C)c(C)[nH]c13)C2)c1ccccc1 299767487 LJPKZTKUUKVPLD-NDEPHWFRSA-N 496.611 4.691 0 50 JJAA C[C@@H](CCC(=O)N1CCSCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334161979 LINONZLSGKAWTD-MSIJBJRPSA-N 477.755 4.969 0 50 JJAA CC[C@H](CNC(=O)c1cnc2scc(-c3ccccc3)n2c1=O)Oc1cccc(Cl)c1 1294532109 MCFHQAWTQUTAKD-QGZVFWFLSA-N 453.951 4.664 0 50 JJAA Cc1ccccc1OCc1nc([C@H](Cc2ccccc2)n2nnnc2C)n(-c2cccc(Cl)c2)n1 1875348269 LBBICPSNEJRLEP-QHCPKHFHSA-N 485.979 4.935 0 50 JJAA COc1ccc(Cc2nc3ccc(NC(=O)c4cc(=O)nc(-c5ccc(Cl)cc5)[nH]4)cc3[nH]2)cc1 1875352111 UJUDBPLOZKFNNN-UHFFFAOYSA-N 485.931 4.818 0 50 JJAA O=C(c1cnccn1)N1CCC(Nc2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 2325824866 UBRZSRILJPFDSD-UHFFFAOYSA-N 493.596 4.927 0 50 JJAA O=C(N[C@H]1CN(C(=O)c2occc2-c2ccccc2)C[C@H]1F)[C@@H]1CCO[C@H](c2cccc(F)c2)C1 2325839044 HICAOTBGSINVOE-JFTIXFDTSA-N 480.511 4.532 0 50 JJAA COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 1058147 UQJLGSHIANIXJS-UHFFFAOYSA-N 469.954 4.683 0 50 JJAA Cc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1C 1068924 XRVRNGIXACVLCI-UHFFFAOYSA-N 451.577 4.650 0 50 JJAA C[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O 1076654 KZQXLTKZEQQIDQ-HXUWFJFHSA-N 456.567 4.966 0 50 JJAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccccc1 1129031 HEGMCKAAXFDGPJ-INIZCTEOSA-N 478.492 4.762 0 50 JJAA O=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2 1134865 GDRBLFSOSFJPHK-UHFFFAOYSA-N 472.979 4.639 0 50 JJAA O=C(N[C@H](c1ccccc1)C1CCCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1156452 CXJNWNDVEIEQMW-CLJLJLNGSA-N 452.554 4.942 0 50 JJAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(I)c2)c1 1182152 RMKSNAWMRIMDGF-NSHDSACASA-N 454.333 4.637 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1305219 WFXDAUGOFZOACU-UHFFFAOYSA-N 496.390 4.831 0 50 JJAA S=C(Nc1ccc(I)cc1)Nc1ccc(I)cc1 9630825 PIGTZXNNGMZPBX-UHFFFAOYSA-N 480.112 4.705 0 50 JJAA Cc1nn(C)c(C)c1CN(C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)C(C)C 11783318 VSTYVLJJLWDDIC-NDEPHWFRSA-N 460.622 4.599 0 50 JJAA O=C(c1cnn(Cc2ccccc2)c1)N1CCOc2ccc([C@H](O)c3c(F)cccc3Cl)cc2C1 11784365 GTACNVXYUQGWOM-SANMLTNESA-N 491.950 4.840 0 50 JJAA O=C1CS[C@]2(C(=O)N(CN3CC[C@H](c4ccccc4)C3)c3ccccc32)N1c1ccc(F)cc1 12376172 VCOSMFDYDVSERY-CCLHPLFOSA-N 473.573 4.552 0 50 JJAA CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1ccc(-n3cccn3)cc1C)CC2 14879203 UFHCEIOHUYOWEP-SXOMAYOGSA-N 472.633 4.556 0 50 JJAA COc1cc(C[C@]2(CCC(=O)NCC(c3ccccc3)c3ccccc3)CCC(=O)N2)ccc1F 14879853 RCXJHDANBVGHHF-LJAQVGFWSA-N 474.576 4.754 0 50 JJAA COc1cccc(CNc2ncnc3sc(C(=O)N[C@@H](C)c4csc(C)n4)c(C)c23)c1 14996091 XBGOXJBEXFTDFG-ZDUSSCGKSA-N 453.593 4.876 0 50 JJAA Cc1nc(N2CCC[C@@H](N3CC[C@@H](c4ccccc4Cl)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 15070060 GPVWDBHYSJBPDU-WOJBJXKFSA-N 499.080 4.844 0 50 JJAA C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C(N)=O)C1 222395671 USZOLJGCHZTBMB-XAGWURHQSA-N 493.511 4.674 0 50 JJAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(F)c(Cl)c3)C2)cc1 225517163 NXPREFQICSLQEO-LJQANCHMSA-N 477.970 4.904 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)N(C)Cc2ccccn2)c1 299767669 MVFHJMUVHQWHLQ-AREMUKBSSA-N 460.622 4.631 0 50 JJAA CC(C)(C)C1CCC(CC(=O)N2CCN(Cc3nc(O)c4ccccc4n3)CC2)(n2cccc2)CC1 888104837 OWIGGODLPWMJJP-UHFFFAOYSA-N 489.664 4.803 0 50 JJAA Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NC(=O)C1CCN(C(=O)c2cccnc2)CC1 2325823608 ZJQGHZLVOKCPTM-UHFFFAOYSA-N 471.536 4.574 0 50 JJAA CC(C)Cn1c(-c2ccc(CN(C)C)cc2)nnc1N1CCO[C@@H](c2ccc(OC(F)F)cc2)C1 2325839922 JOSQTPWVIVCWQZ-HSZRJFAPSA-N 485.579 4.842 0 50 JJAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2)s1 1769225 HIAXXRGCKNBLFR-UHFFFAOYSA-N 463.393 4.522 0 50 JJAA COc1ccc(OC)c(NC(=O)COc2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2)c1 1790959 UKKOHWJASFOIBO-UHFFFAOYSA-N 470.909 4.636 0 50 JJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)Nc1ccc(Cl)cc1C 2529434 IKJXXCFMWHFUMF-UHFFFAOYSA-N 450.878 4.880 0 50 JJAA COC(=O)c1ccc(OC(=O)Nc2ccc(C)c(NC(=O)Oc3ccc(C(=O)OC)cc3)c2)cc1 5368508 RUPBSRZOXMFNQN-UHFFFAOYSA-N 478.457 4.790 0 50 JJAA CCOc1cc(/C=C2\Sc3nnc(C(F)(F)Cl)n3N=C2C)cc(Br)c1O 13958245 ZKFFFLRRIIDAJX-WDZFZDKYSA-N 465.707 4.804 0 50 JJAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1ccc(-c3ccc(F)cc3)cc1)CC2 14889124 OBRMLILVSDDVQG-AREMUKBSSA-N 471.576 4.879 0 50 JJAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 15319148 ZHKOJPHSOWHHAZ-UZLBHIALSA-N 476.474 4.976 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)NCc2ccccc2)c1C 16447446 LPKAMTNWIFTQGO-UHFFFAOYSA-N 456.951 4.608 0 50 JJAA Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1[C@@H]1C[C@@H]1c1ccccc1 20427759 RKZIWMCJRGEOOI-IAGOWNOFSA-N 454.625 4.716 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@H](NCc1nc2ccccc2s1)CC3 20451521 SAKYJYOIGRHLOW-QGZVFWFLSA-N 476.602 4.902 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@@H](NCc1cccc(F)c1F)CC3 20453722 TYZFMUDADKQHTP-IBGZPJMESA-N 488.563 4.980 0 50 JJAA O=C1[C@H]2[C@@H](c3cc4ccccc4nc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1 230030240 BUDLDBOWZFYTJE-RBZQAINGSA-N 469.928 4.935 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 239274844 ASXVFWBECPQAOH-FKBYEOEOSA-N 452.869 4.539 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239433099 XFDIIEZJUSJMNS-PLWXZJPMSA-N 481.379 4.596 0 50 JJAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@H]2C[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1 257357283 NBADGTKVATTZGH-JKCHMUOUSA-N 468.640 4.684 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(O)c(Cl)c2)cc1OC 263585760 MDQAVLNSRPXICA-CQSZACIVSA-N 494.883 4.983 0 50 JJAA biogenic CC(C)(C)c1cccc(OCCCN2CCC(O)(c3scnc3Br)CC2)c1 1307724677 RXYKVRKHLZSVPQ-UHFFFAOYSA-N 453.446 4.956 0 50 JJAA O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 1875257829 WGBZVEMYLABRAG-UHFFFAOYSA-N 471.454 4.823 0 50 JJAA C[C@H](NC(=O)[C@H]1C[C@H]1c1cccc(F)c1F)c1ccccc1NS(=O)(=O)c1cccs1 1875335264 ZCIRKCLGDKWCEG-JQFCIGGWSA-N 462.543 4.808 0 50 JJAA Cc1c(NC(=O)C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)cnn1-c1ccc(Cl)cc1 1875353296 ZJAASGUPHWKTSC-UHFFFAOYSA-N 469.929 4.758 0 50 JJAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C[C@@H](c3ccccc3)c3ncc[nH]3)c2)c1 2325853977 JPRVYGOJUWAPJE-DEOSSOPVSA-N 482.540 4.999 0 50 JJAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c(C)c1 628052 ALENYTRTZNRUCM-UHFFFAOYSA-N 464.996 4.867 0 50 JJAA COc1ccccc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 1141931 CJMIHTDHBVFCEU-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1174559 KEWIFQDIYFXTQK-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C1OCC2=C1[C@H](c1cccc(Br)c1)CC(=O)N2c1cccc(Br)c1 1427661 ZZFJQQSZBABSES-HNNXBMFYSA-N 463.125 4.543 0 50 JJAA Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)OC(C)C 1440891 XWBSCHJGKJZGNI-ROUUACIJSA-N 468.928 4.837 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)NCCCCNC(=O)c1c(-c2ccccc2)noc1C 2115157 KONREJOVDOJLPU-UHFFFAOYSA-N 458.518 4.553 0 50 JJAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1 4058306 XHJCGKGBOXIPKJ-UHFFFAOYSA-N 482.009 4.806 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCCC4)sc3n2)cc1OC 6426424 AVMRNMGMRUSLKC-UHFFFAOYSA-N 451.470 4.818 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccoc4)CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1 11910987 DBZFXLABULDPSM-UHFFFAOYSA-N 484.581 4.522 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)Cc3cccc(OC)c3)cnc2n1CCC(C)C 14538121 NUEYVFFQVDKIET-KRWDZBQOSA-N 466.582 4.879 0 50 JJAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1nc(-c3cccs3)oc1C)CC2 14996753 NMJXSERKTWTRPL-RPWUZVMVSA-N 497.686 4.794 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3cc(C)on3)c2n1 21718778 WYTIHLXEVHLLOC-SFHVURJKSA-N 453.449 4.616 0 50 JJAA CCOC(=O)c1c(NC(=O)CCc2ccc(-c3ccc(OC)cc3)o2)sc(C(=O)N(C)C)c1C 1875256125 WIEPSYMUBOZXNO-UHFFFAOYSA-N 484.574 4.775 0 50 JJAA C[C@@H]1[C@@H](c2cccc(F)c2)OCCN1C(=O)c1csc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 1875309850 QKSSPZJTVPDKAZ-BLIXFSHQSA-N 489.613 4.999 0 50 JJAA CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)s2)CC1 1875343856 WUVKUPYPQNYSBA-DNBYOKIBSA-N 450.670 4.503 0 50 JJAA O=C(Cc1nc(-c2ccc(F)cc2)cs1)NCc1cccc(-c2nc(C(=O)O)cs2)c1 1875351068 JPCKKSDNLZXEDK-UHFFFAOYSA-N 453.520 4.630 0 50 JJAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1 703529 WVCKMVWOJSJQKT-DEOSSOPVSA-N 459.571 4.706 0 50 JJAA O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1 1184553 RIVCMCUBHXBSJC-SNDHGLFQSA-N 476.454 4.536 0 50 JJAA COCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1 2619317 UTLMRVQMEWQOBU-UHFFFAOYSA-N 499.793 4.877 0 50 JJAA CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccn(C)n4)cc3n2)cc1 2794240 XNHCWSPIXSRWSP-UHFFFAOYSA-N 456.472 4.544 0 50 JJAA Cc1ccc(Cn2cc(-n3c(S)nnc3-c3ccc(Cn4nc(C)c(Cl)c4C)o3)cn2)cc1 2808218 JXXKLBXHJBQICZ-UHFFFAOYSA-N 479.997 4.884 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2cccc(Cl)c2)cc1 2983058 JHNAOUVYYKBEMM-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2cc(OC)c(Cl)cc2OC)cc(OCC)c1OCC 8443350 PEJFCQGLRMAXNS-UHFFFAOYSA-N 482.986 4.680 0 50 JJAA Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1 9333740 VSZWKUSRBMQFHG-JOCHJYFZSA-N 488.613 4.675 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)C2 12122238 CKLMPSSYIJRLJR-UHFFFAOYSA-N 468.582 4.642 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1cccnc1)C2 12152415 XASFWFJINFCZGG-HXUWFJFHSA-N 459.493 4.651 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3nc4ccccc4n3C)CC2)[C@H]1OCc1ccccc1 12158069 JPLMOMKMVMOREC-IHLOFXLRSA-N 494.639 4.883 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccsc3)CC2)c1 14987317 NKDNMDFSXIIGPD-QFIPXVFZSA-N 470.664 4.988 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 16182940 UGAKSRRWMGTTRT-UHFFFAOYSA-N 472.626 4.630 0 50 JJAA O=C(NCCc1ccccc1)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1 16225857 XTLUDJYLLLKDRJ-FGMDVPKRSA-N 465.347 4.728 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239046679 FWYAOBNSTQWSRV-JKUBGBAOSA-N 496.346 4.591 0 50 JJAA O=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239046896 FYXBUSSMZWGJKH-OFDSONOTSA-N 452.432 4.515 0 50 JJAA Cc1ccc(-c2nc3nc(-c4ccc(Br)cc4)nc(N4CCCNCC4)c3o2)cc1 1857798575 OWGCIWOFYSAOFY-UHFFFAOYSA-N 464.367 4.822 0 50 JJAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc1-c1ccccc1 1857799674 SIBQGYDQCYHCTL-GOSISDBHSA-N 478.574 4.987 0 50 JJAA C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc2ccccc12 1875253579 BLDPKFWSGHQOCS-SFHVURJKSA-N 488.565 4.903 0 50 JJAA O=C(Nc1ccccc1)c1cc(C(=O)Nc2ccccc2)cc(N2C(=O)c3ccccc3C2=O)c1 808576 XYDKPAAPISRWCS-UHFFFAOYSA-N 461.477 4.992 0 50 JJAA Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21 8603984 METIGTFXVYASTA-UHFFFAOYSA-N 479.945 4.620 0 50 JJAA O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2OCc2ccccn2)N1 8740407 CGBMNTFDANGFBQ-NZQKXSOJSA-N 478.346 4.593 0 50 JJAA biogenic COc1ccc(C[C@]2(CCC(=O)NCc3ccccc3Cl)CCC(=O)N2)c2ccccc12 11841334 CPSDAEHVNLNNCW-SANMLTNESA-N 450.966 4.790 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@@H]4CCOC(C)(C)C4)c3C3CC3)n2)c(C)s1 11971902 YXWRNDYVXLVACG-QGZVFWFLSA-N 451.596 4.572 0 50 JJAA CC(C)C[C@]1(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)NC(=O)N(Cc2cccs2)C1=O 12155664 RQPOJMFXAYEOJM-XMMPIXPASA-N 492.016 4.930 0 50 JJAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14535065 WMLNCMOFNLJQKE-MRXNPFEDSA-N 461.566 4.963 0 50 JJAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N(C)Cc4cccc5cnccc45)C3)nc(C)c2c1 14984182 TWGVWYRGVLSNMC-JOCHJYFZSA-N 469.589 4.760 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(F)cc2F)C4)cs1 15004559 ZHIJBSHSMYNHFS-LRDDRELGSA-N 472.586 4.758 0 50 JJAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCc3nnc(-c4ccccc4)o3)c21 15004899 BAVGKFJQYWKZJX-UHFFFAOYSA-N 498.518 4.801 0 50 JJAA CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1 16381616 HJYZGLLAILHPOU-KRWDZBQOSA-N 475.570 4.912 0 50 JJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ccc(O)cc2)CC1 20168651 YVEUNQWAKUVCKN-UHFFFAOYSA-N 481.643 4.740 0 50 JJAA Cc1ccc(SCc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 20481298 OQKQAPBXZKZJPY-UHFFFAOYSA-N 460.599 4.974 0 50 JJAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cc(-c2ccccc2)[nH]n1 20994621 CDDJAIOACBTRMX-MHZLTWQESA-N 452.558 4.719 0 50 JJAA Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)c3ccccc3n2)c(C)c1 116618154 HKJCVQRALNRNCM-UHFFFAOYSA-N 465.553 4.822 0 50 JJAA CCOc1cc(C(=O)N[C@H]2CCCN(c3cc(-c4ccccc4)n[nH]3)C2)cc(OCC)c1OCC 169753313 LLJROWMEOGFWOY-NRFANRHFSA-N 478.593 4.672 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 245298225 YOVOKJLIKVXMKR-QPOHIBMRSA-N 490.909 4.940 0 50 JJAA CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@@]4(Br)C(=O)C[C@@]32C)OCCO6)OCCO1 257349069 LGPAHKPSYJDVFT-AZXLKLIUSA-N 497.470 4.848 0 50 JJAA Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4noc(-c5ccccc5O)n4)nnc23)c1C 436775904 GRGIGLSVGJUQPX-UHFFFAOYSA-N 496.552 4.698 0 50 JJAA O=C(N[C@H](c1ccc(F)cc1)[C@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325722633 VIBRBLDOOOHISI-FYYLOGMGSA-N 458.493 4.951 0 50 JJAA COc1ccc(CCNc2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)cc1OC 1052918 QVBANLFTSUUPNM-UHFFFAOYSA-N 470.572 4.908 0 50 JJAA CCOC(CCn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O)OCC 1134757 MOLPTPZFZTYKDS-UHFFFAOYSA-N 475.998 4.570 0 50 JJAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OCC)c4)cc3n2)cc1 1181804 RLFMJTQQOGOPQG-UHFFFAOYSA-N 475.574 4.653 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)=O)c4)cc3n2)cc1OC 1204176 SLFDZZMDFYYTGG-UHFFFAOYSA-N 484.434 4.887 0 50 JJAA COc1ccccc1-c1nc2cc(N)cc(C(=O)N[C@@H](C)c3nc4ccc(C)cc4[nH]3)c2n1C 12080094 CQVBURFDOUWNQB-HNNXBMFYSA-N 454.534 4.507 0 50 JJAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cnn3cccnc23)cc1OCc1ccsc1 12217723 CEEWIHKJPHUDKQ-UHFFFAOYSA-N 485.569 4.616 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(C[C@@H]3CC=CCC3)CC2)N1CCc1ccccc1 14531440 LLXNUYKTWBPVAN-RUZDIDTESA-N 457.618 4.884 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(CCCc3ccccc3)CC2)N1Cc1ccccc1 14533201 QLLHKYCZBXKOGC-UHFFFAOYSA-N 468.601 4.513 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@@H]1CCCO1 14537105 XLONHHWJPYZGPU-FQEVSTJZSA-N 464.566 4.855 0 50 JJAA Cc1nn(C)cc1CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc(Cl)cc4)cc3c2)CC1 14954434 DKAQADFIFLLNSZ-UHFFFAOYSA-N 478.980 4.864 0 50 JJAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 15319145 ZHKOJPHSOWHHAZ-JXFKEZNVSA-N 476.474 4.976 0 50 JJAA COc1ccc(-c2nc(CSCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC 15879172 ALOPWXGTCHNKJX-UHFFFAOYSA-N 495.645 4.681 0 50 JJAA CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 16322951 YEXNCDUSVVLUFM-DEOSSOPVSA-N 488.584 4.853 0 50 JJAA in-vitro Cc1cc(C)n(Cc2cccc(-c3noc(-c4cc(Br)cc5nc(O)[nH]c45)n3)c2)n1 904522690 PDCGPSUOMJFQHY-UHFFFAOYSA-N 465.311 4.610 0 50 JJAA Cc1ccc(-c2nc(N3CCN(C(=O)c4ccccc4O)CC3)nc3sc4c(c23)CCC4)cc1 1875264476 KWKWBNTXXNCUTN-UHFFFAOYSA-N 470.598 4.823 0 50 JJAA CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2084292142 FSDYSWOQSSJSKC-MYCUTXBDSA-N 487.450 4.945 0 50 JJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@@H]1CC(c2cccc(Br)c2)=NO1 1126314 JICBZRZZXDVNNI-FQEVSTJZSA-N 471.330 4.582 0 50 JJAA CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2843015 FKOQJIQMEJMYPY-UHFFFAOYSA-N 478.405 4.574 0 50 JJAA Cc1ccc(SCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 2969688 RHBLNYWNJGSVNC-UHFFFAOYSA-N 468.644 4.716 0 50 JJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(OC)c3ccccc13)CC2 11868654 KRLNCWIOGUDSOF-RUZDIDTESA-N 458.602 4.818 0 50 JJAA CCc1ccc(CN2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1 12098493 QILSDBPZOSCUQT-WJOKGBTCSA-N 496.655 4.632 0 50 JJAA Cc1cc(=O)c(C(=O)NCCc2cccnc2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 12129766 QETKOLUWULNPQT-DEOSSOPVSA-N 473.623 4.964 0 50 JJAA COc1cccc(-c2nc3cc(Cl)ccc3cc2CNCCCN2CCCC2=O)c1OC 12149121 HJIRKRQJTNNQQO-UHFFFAOYSA-N 453.970 4.675 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](C(=O)c4ccccc4)C3)CC2)nc2cc3c(cc12)CCC3 12191223 VKLTVNZPADTRBS-VWLOTQADSA-N 482.628 4.765 0 50 JJAA COc1cccc(CN2CCC3(CC2)C(=O)N(Cc2cccc(OC)c2)C(=O)N3CCC(C)C)c1 14751992 RHWMBQQVNZEXDH-UHFFFAOYSA-N 479.621 4.549 0 50 JJAA O=C(Nc1cccc(N2CCC(N3CCC([C@H](O)c4cccs4)CC3)CC2)c1)c1cccnc1 14880800 BXHQWVFVNALXPX-SANMLTNESA-N 476.646 4.810 0 50 JJAA CCOC(=O)c1c(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCC2 22228547 LUWKCLRAZBWKAQ-FQEVSTJZSA-N 462.571 4.913 0 50 JJAA COc1ccc(C(=O)CSc2nc(O)c(C(c3ccccc3)c3ccccc3)c(=O)[nH]2)cc1 22589821 BYPTVKPEDAYPGU-UHFFFAOYSA-N 458.539 4.639 0 50 JJAA COc1cc(OC)c(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 43465286 QRIVZMBKOCDKBU-UHFFFAOYSA-N 477.513 4.548 0 50 JJAA COc1cc(/C=C/C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(F)cc2)cc(OC)c1OC 253389321 DNZACJPRGHVVTK-PETVNMDUSA-N 469.553 4.760 0 50 JJAA CN(c1ccc(OC(=O)/C=C/c2c(Cl)nc3sccn23)cc1)S(=O)(=O)c1ccccc1F 1875252631 IVSGLHWMBSYGGI-ZHACJKMWSA-N 491.953 4.632 0 50 JJAA COc1ccnc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302618 YXYGRKUATZAINI-HSZRJFAPSA-N 463.409 4.595 0 50 JJAA CC[C@H](Cc1ccc(Cl)cc1)Nc1ncncc1C(=O)NCc1noc2cc(F)ccc12 1875361293 WMUGEXHZODOJBX-QGZVFWFLSA-N 453.905 4.774 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 836956 WPRIVEJTDHWMTC-INIZCTEOSA-N 497.231 4.770 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(C(C)=O)cc4)cc3n2)cc1 2303364 FVCSMLDPUUQQPU-UHFFFAOYSA-N 454.408 4.879 0 50 JJAA COc1ccc(C)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 2851398 DMBPQMAKHZSLKQ-LJQANCHMSA-N 452.576 4.614 0 50 JJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)c1 3051995 MHNLEKCVCLUASK-KRWDZBQOSA-N 460.814 4.725 0 50 JJAA COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1 3810247 JARNORYOPMINDY-UHFFFAOYSA-N 485.628 4.897 0 50 JJAA in-vitro COc1ccc(OC)c(CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1 11963140 QFFXMKFJKNAUNH-RUZDIDTESA-N 490.644 4.503 0 50 JJAA CC(C)(C)OC(=O)NCCCCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 14632643 MNAXPVXIHALBEF-UHFFFAOYSA-N 468.550 4.627 0 50 JJAA in-vitro COc1ccccc1-n1cc(CN2CCC[C@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)cn1 15000592 JREHEUIYLUCZQT-VXKWHMMOSA-N 479.650 4.630 0 50 JJAA COc1cccc(N2C(=O)C[C@H](Sc3nnc(SCc4ccc(Cl)cc4)s3)C2=O)c1 96203871 JHCCUBNAADRIQN-INIZCTEOSA-N 478.020 4.917 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)C(c1ccccc1)c1ccccc1 101903116 AUOHWMGQBYUYNP-KPOMPZIKSA-N 451.522 4.960 0 50 JJAA CCOC(=O)c1cnc(O)c2c1OC(=O)C[C@H]2c1ccccc1OCc1ccccc1Cl 253496542 MGEQMAAZKURZBF-INIZCTEOSA-N 453.878 4.637 0 50 JJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 263617744 PKGSCGPWJOYJGX-SFHVURJKSA-N 458.396 4.779 0 50 JJAA CCO[C@H](c1nc(-c2ncccc2OC(C)C)nn1-c1cc(F)c(F)cc1OC)C1CCOCC1 2325840260 VOTPXCNXNJHTTK-QHCPKHFHSA-N 488.535 4.908 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 824523 NOCQPFBVTCLDRE-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)c1ccc(Cl)cc1 1076198 NFBARBADTKTCLJ-UHFFFAOYSA-N 486.977 4.694 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1 1115191 CJZDEGVVGQBGSJ-UHFFFAOYSA-N 468.351 4.565 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(C)c(C(=O)Nc4ccccc4)s3)cc2)n1 2343801 VKQXTXQKTOQQBA-UHFFFAOYSA-N 494.602 4.655 0 50 JJAA COc1cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(Cl)c1O 2977732 CNHWYEACSVRIHH-MRXNPFEDSA-N 481.759 4.894 0 50 JJAA COc1cc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)cc(OC)c1OC 2982583 JSXRLXPJQLSXTL-XDHOZWIPSA-N 493.899 4.930 0 50 JJAA CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(OC)cc1 3623174 BCEPAPHWYHRFPP-GOSISDBHSA-N 464.301 4.533 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](C(=O)Cc3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12244893 HUBFDAPZZPZLTB-JTSJOTPCSA-N 482.624 4.862 0 50 JJAA CNS(=O)(=O)c1cc(NCc2cc(C)ccc2C)cc(C(=O)Nc2cccc(SC)c2)c1 14536471 GVORYZQQPUMOCO-UHFFFAOYSA-N 469.632 4.798 0 50 JJAA CC(C)NS(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)N[C@@H](C)c2ccccc2)c1 14537224 BPJLNIFCURLPQZ-KRWDZBQOSA-N 457.621 4.538 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1 14537535 RPZHNOPVRIDJRA-HXUWFJFHSA-N 490.604 4.785 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(Br)c(OCC)c(OCC)c1 15016350 PIWNAOOKRGTFAD-FQEVSTJZSA-N 489.366 4.575 0 50 JJAA CCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 18093891 ZXLWOPBWOPSDMJ-LJQANCHMSA-N 490.423 4.596 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)sc21 20616370 MLBVGUUGGWESOS-UHFFFAOYSA-N 458.509 4.765 0 50 JJAA COc1cccc(-n2c(/C=C3/C(=O)N(C)c4ccc(Br)cc43)nc3ccccc3c2=O)c1 32625310 QQLMZADZMWGKOY-XSFVSMFZSA-N 488.341 4.674 0 50 JJAA C/C(=C\C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C 169828828 XMIZJKJWHKKCSV-MNPOOLNOSA-N 477.312 4.981 0 50 JJAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1ccc(Cl)cc1Cl)CC(=O)O3 253403677 HHZQQEXIFGHOHS-KRWDZBQOSA-N 474.340 4.781 0 50 JJAA COC(=O)CN1C(c2cc(OC)c(OC)cc2OC)=Nc2cc(C)ccc2[C@H]1c1ccccc1 253432496 KTZYBAYCOAJWPH-AREMUKBSSA-N 460.530 4.677 0 50 JJAA COC(=O)C[C@H](c1cccc(Cl)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415658 VYDBJNZKILFCGX-DWXRJYCRSA-N 497.931 4.677 0 50 JJAA biogenic O=C(Nc1ccc(C(=O)NCc2ccnc(N3CCCC3)c2)c(O)c1)c1ccc(Cl)c(Cl)c1 436696920 JZQLCPKQEVTTGD-UHFFFAOYSA-N 485.371 4.877 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)c2ccccn2)cc1 1875319425 BYPDVNSNLXUFGW-QFIPXVFZSA-N 487.025 4.917 0 50 JJAA C[C@H]1CC(C)(C)c2cccc(NS(=O)(=O)c3cc4nc(O)[nH]c4cc3Br)c21 1875336164 UGEDLPMNHDQKKV-JTQLQIEISA-N 450.358 4.617 0 50 JJAA C[C@@H](CNC(=O)[C@@H]1CCCN(c2nc3ccccc3s2)C1)n1cc(-c2ccc3cnccc3c2)nn1 1875360428 ACJSJGGBKZHYOO-PGRDOPGGSA-N 497.628 4.697 0 50 JJAA Cc1ccccc1/C=C/c1cc(C(=O)N[C@H](C)[C@H]2CN(C)CCO2)c2cc(Br)ccc2n1 2325855488 CIESQQKVWVBFEB-NUQWRYRGSA-N 494.433 4.925 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1 644166 MEVLGVHMUBQVQE-UHFFFAOYSA-N 491.716 4.522 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(C)c1Cl 1003965 LJBOERPGWGBTSY-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 1111018 DCVVXFWBTCZIRH-UHFFFAOYSA-N 458.923 4.570 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1Br 1121723 NTDDHPWYEHWQHH-UHFFFAOYSA-N 473.392 4.531 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3n2)cc1OC 1204111 UBJAOTMBHTYBCT-UHFFFAOYSA-N 478.377 4.963 0 50 JJAA COC(=O)c1c(N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2272487 UWYCZMZDYGSZJM-LJQANCHMSA-N 491.824 4.960 0 50 JJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 2984863 XJSFZGPWVZOKLT-UHFFFAOYSA-N 475.035 4.585 0 50 JJAA COc1cc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)C(C)C 4122662 GVOLQYGSRYCIBX-UHFFFAOYSA-N 477.586 4.996 0 50 JJAA Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)cc1 9845962 KOCHFHAAPFJDIT-NDENLUEZSA-N 494.345 4.857 0 50 JJAA COc1ccc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2CC(C)C)cc1OC 12041028 DQBIRALVWRQTAD-UHFFFAOYSA-N 475.014 4.827 0 50 JJAA C[C@H](CCCC(C)(C)O)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 12097282 IVGCLBWLLANCQT-JOCHJYFZSA-N 483.672 4.615 0 50 JJAA Cc1nnc([C@@H](C)NC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)[nH]1 12185377 GRZUWDGDJRKGIK-HXUWFJFHSA-N 460.626 4.784 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)C2CCCCC2)cc1Cl 12380242 FCGAUECNELZBCA-UHFFFAOYSA-N 478.998 4.513 0 50 JJAA Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)C(C)C)c1 13880118 VDXSKVQZXGRLNA-JOCHJYFZSA-N 465.623 4.598 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(F)cc2F)C4)cs1 15004563 ZHIJBSHSMYNHFS-BLLLJJGKSA-N 472.586 4.758 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15008732 DQBACRCIRSBSFV-BTYIYWSLSA-N 473.019 4.769 0 50 JJAA CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCOCC2)cc1 15859636 GADXNGGVOJMAQU-QHCPKHFHSA-N 453.970 4.922 0 50 JJAA Cc1c(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)oc2ccc(Br)cc12 16391774 FKAGEHGUHHGWMJ-QGZVFWFLSA-N 496.810 4.987 0 50 JJAA CCOC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1Cl 18255803 QPRWTFQBSDSCCA-ULBZPVTCSA-N 457.913 4.913 0 50 JJAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2cnsn2)cc1)Cc1cccs1 20255570 OSASYMNLXMKFIY-IBGZPJMESA-N 456.637 4.695 0 50 JJAA F[C@@H](CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 22930338 BSTYITXHUQTYBA-HNNXBMFYSA-N 469.196 4.563 0 50 JJAA in-vitro O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101683858 PAQUWSXKTPIDRV-DOXZYTNZSA-N 486.943 4.859 0 50 JJAA COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 245245146 AEUJEVGHYFMSPF-YUMYIRISSA-N 489.963 4.542 0 50 JJAA CC(=O)Nc1cccc(Nc2nnc(SCCN3c4cccc5cccc(c45)S3(=O)=O)s2)c1 497330475 ZBAPKSAKAYNGIG-UHFFFAOYSA-N 497.627 4.694 0 50 JJAA O=C(N[C@H](c1ccccc1)c1cccs1)c1ccc(Cn2cc([C@@H]3CCC[C@H]3O)nn2)cc1 1875325032 GLRFOFACKXDWBP-QQKQFIJSSA-N 458.587 4.536 0 50 JJAA O=C(Nc1cccc(-c2nc(-c3cc4cc(Br)ccc4[nH]3)no2)c1)[C@H]1CCCO1 2325776627 DACKJAZXRBAUCY-GOSISDBHSA-N 453.296 4.765 0 50 JJAA O=C1N[C@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)N1CCc1ccc2ccccc2c1 2325879056 GHTYHAXGCXXHPW-JOCHJYFZSA-N 462.347 4.789 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(Cl)ccc2C)cc1 656299 FMALBTLJZWGLFI-UHFFFAOYSA-N 498.048 4.501 0 50 JJAA COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 1058557 UKSZTSDCJJDTRN-UHFFFAOYSA-N 472.950 4.797 0 50 JJAA CCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 1135747 UJPJPVAQPGNXDK-UHFFFAOYSA-N 457.379 4.819 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1149546 IXSQRAXYQYRNIW-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA Cc1ccc(C)c(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1 1209522 SLHSPNIDQZDOKZ-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA COc1ccc([C@H]2OC(=O)N(CCc3ccc(Cl)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1427214 YRXSDWKGAOBCIU-ILBGXUMGSA-N 453.922 4.939 0 50 JJAA CC1(C)OCc2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2O1 2392281 DVEGPXAHQDWTBY-DEOSSOPVSA-N 473.525 4.866 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cc(C)ccc2C)cc1 2979243 XUZSSZJVACCFCD-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccncc2)n2nc(SCc3ccccc3)nc2N1 8591590 UQQOSJKYRWMHLQ-QFIPXVFZSA-N 454.559 4.893 0 50 JJAA COCC(=O)Nc1cnn(-c2cccc(C(=O)N(C)Cc3ccc(Oc4ccccc4)cc3)c2)c1 12127355 OFKVMZAPFGMQLG-UHFFFAOYSA-N 470.529 4.522 0 50 JJAA CC(=O)Nc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1 12458669 KKLUKVOLHGSPTR-UHFFFAOYSA-N 451.958 4.584 0 50 JJAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 13896651 JMXJAIJDSCINLS-UHFFFAOYSA-N 462.618 4.627 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)c1 14992726 DIVWKFCRNNRHLD-KXBFYZLASA-N 459.970 4.649 0 50 JJAA CC(C)(C)OC(=O)N1CCC([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1 15446376 ATJZZVCJRHLAGA-HSZRJFAPSA-N 480.561 4.625 0 50 JJAA COc1ccc(CN2CCN(Cc3ccccc3Br)CC2)cc1Br 19781699 VVQIJDRLGOQLKH-UHFFFAOYSA-N 454.206 4.538 0 50 JJAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NC2C3CC4CC(C3)CC2C4)CC1 22911974 CNOVIYRIFQYVNT-UHFFFAOYSA-N 491.651 4.560 0 50 JJAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 225500289 XIBWSUZUFRHNBG-XMMPIXPASA-N 481.518 4.521 0 50 JJAA CCCCOc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239309523 HQGROLAHAQXVHU-WUYMVFMYSA-N 457.526 4.642 0 50 JJAA COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414116 OHOYXBFJMSKAKL-GOSISDBHSA-N 484.474 4.699 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3Cc4ccc(O)cc4C4(CC4)C3)c2)cc1 1875334940 LIXKNBLDINUNLK-UHFFFAOYSA-N 492.597 4.588 0 50 JJAA CN(CCCOc1ccc(Br)cc1)C(=O)NCc1noc(-c2ccc(Cl)cc2F)n1 1875353434 SDWWCSLSIJJUIK-UHFFFAOYSA-N 497.752 4.902 0 50 JJAA CN(C)C[C@@H](CNC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861161 HOLZDQRXEPSDHC-HHHXNRCGSA-N 490.611 4.617 0 50 JJAA COc1ccc(C(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)cc1COc1ccc(Cl)c(C)c1 652896 QTSHPBRIGGJKEN-FQEVSTJZSA-N 456.848 4.709 0 50 JJAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 674318 KGZLKMUGKLJIDQ-ZFWWWQNUSA-N 466.261 4.953 0 50 JJAA COc1ccc(C)cc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 853241 ZIXLAOBULCGCDW-UHFFFAOYSA-N 458.967 4.876 0 50 JJAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccccc2Cl)cc1 1080461 FQICLGMYAZMFRV-DQEYMECFSA-N 467.949 4.939 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 1127846 JRWIIRCJJNMRFR-UHFFFAOYSA-N 492.956 4.639 0 50 JJAA O=C(C[C@H]1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 1441801 KQTBTXGRZZNITH-IBGZPJMESA-N 480.392 4.664 0 50 JJAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccc2c(c1)OCCO2 1820465 GLSVRHMSFIPPET-UHFFFAOYSA-N 466.009 4.986 0 50 JJAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 2180116 UKZFCRQPUFOEOY-QNGOZBTKSA-N 463.511 4.506 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@]2(C)CC2(Br)Br)sc2ccccc12 2759782 DXHPPLBSYVMWJH-OAHLLOKOSA-N 461.175 4.913 0 50 JJAA CCc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3Cl)n2CC)cc1 9289716 ZWPLEDKXBQZCFM-UHFFFAOYSA-N 472.014 4.816 0 50 JJAA CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2cccs2)C3=O)C1 12338253 FYTTVGVBAPGMIF-ROUUACIJSA-N 453.608 4.580 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 14744448 SJUVEKIHNGMPRK-NRFANRHFSA-N 464.566 4.589 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](N(C)CCc2ccccc2)C4)cs1 14987446 ZRXFHCBPIVOWTO-VQIMIIECSA-N 464.660 4.864 0 50 JJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O 17988834 UWXINBBJLJPRIV-ZACQAIPSSA-N 489.797 4.918 0 50 JJAA CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CC 20214737 CDWIJPVWOMTGBL-UHFFFAOYSA-N 461.385 4.857 0 50 JJAA C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 20312334 JALLHXQGGKGXDY-SECBINFHSA-N 489.800 4.522 0 50 JJAA CCCOc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3cc(Br)ccc3n2)cc1 20568687 POJQZFHAZKJYQG-UHFFFAOYSA-N 498.421 4.515 0 50 JJAA COc1ccc([C@@H]2Oc3ccc(OC)cc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 25783954 TZYIFPNGTWGITP-DQEYMECFSA-N 456.477 4.647 0 50 JJAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1C(F)(F)F 55052596 XZUKAOGALUNPSM-UZLBHIALSA-N 460.525 4.596 0 50 JJAA CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](C(=O)c1ccccc1O)[C@@H]1OC(=O)c2ccccc21 100721772 VWZPYIZREPALSR-WNCULLNHSA-N 485.536 4.996 0 50 JJAA COCC(=O)Nc1cc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)cc2nc(-c3cccnc3)n(C)c12 208480066 BTHXUCITJOOIRS-PKTZIBPZSA-N 497.599 4.676 0 50 JJAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238900245 IDPOBLGKQBGXKZ-CEMLEFRQSA-N 491.584 4.775 0 50 JJAA biogenic O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239165345 NZQPJCYRZTWRPB-XYNCURNNSA-N 497.776 4.912 0 50 JJAA Cc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239259338 ZATXHPXIFNMCCP-KLVHLEODSA-N 477.358 4.567 0 50 JJAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 239338633 KVVBYYXTADNERO-BHIFYINESA-N 479.330 4.509 0 50 JJAA Cc1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1 251502413 XEIDHZMMUBWCJT-KWWFCQITSA-N 486.564 4.522 0 50 JJAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 253414630 YADBTISGEHRLJU-LJKQEARRSA-N 484.600 4.887 0 50 JJAA CC(=O)NC[C@@H](C)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498136 WMVOSIJHOFFXPO-MSYMGUJXSA-N 471.682 4.863 0 50 JJAA CO[C@H]1C[C@@H]2CN(C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc3C)Cc3cccnc3N2C1 1875350174 DJYSQQXBSMLHBY-PKTZIBPZSA-N 486.576 4.675 0 50 JJAA CC[C@@H]1c2ccc(OC)c(OC)c2CCN1C(=O)c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C 2325840186 SPRRHBHOWBQXHP-HXUWFJFHSA-N 488.510 4.820 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(C)cc2)cc1 1157735 VUIHSGMEKNCJRP-UHFFFAOYSA-N 452.576 4.961 0 50 JJAA Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 1182093 AFHBLMPRYKUCQB-VHEBQXMUSA-N 475.552 4.989 0 50 JJAA COC(=O)c1cc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc(C(=O)OC)c1 2239482 CXFRKLFNNFYOKN-UHFFFAOYSA-N 462.571 4.768 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4cccc(COCC(F)(F)C(F)F)c4)nc3c2c1C 2798582 SJCGHEQAHVNYIC-UHFFFAOYSA-N 468.432 4.518 0 50 JJAA O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3105415 BJMPKESQIYLLRW-UHFFFAOYSA-N 456.992 4.526 0 50 JJAA CN(Cc1ccc2nccnc2c1)C(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12000321 QNBNBKSZUMEISG-SSEXGKCCSA-N 478.596 4.927 0 50 JJAA O=S(=O)(c1ccc(F)cc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12191270 UKPANMCJQHRQRP-QHCPKHFHSA-N 475.607 4.879 0 50 JJAA CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@@H](c1cccnc1)C2 12212539 DDJYGCNIJNALLF-HXUWFJFHSA-N 459.493 4.699 0 50 JJAA CN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2ccc(-c3ccccc3)cc2)C1=O 12244466 WHGKEWIMVYTYLM-AMGIVPHBSA-N 473.598 4.581 0 50 JJAA CC1CCN(C(=O)COc2ccc(-c3ccc4c(c3)OCO4)cc2CN2CCC[C@@H](C)C2)CC1 12279359 LJRWWHHTGBCPJR-OAQYLSRUSA-N 464.606 4.952 0 50 JJAA COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1Cc2ccccc2O[C@@H](c2ccccc2OC)C1)CC3 14963789 KSPWXIVBVRTOMP-GDLZYMKVSA-N 497.595 4.706 0 50 JJAA Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)n1C 20296015 OMRHBFJWVLPAEL-UHFFFAOYSA-N 474.608 4.620 0 50 JJAA O=C(C1CCCCC1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20449602 KESKPTDHECZWNA-HHHXNRCGSA-N 490.692 4.597 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1nc3ccccc3s1)CC2 55100362 XGSKDVKGWXDJJW-RPBOFIJWSA-N 473.598 4.923 0 50 JJAA COc1cccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 170612509 XYUNZJTVMAJRSX-KRWDZBQOSA-N 494.798 4.770 0 50 JJAA COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@@H]23)CO4)c(OC)c1 334160764 LVPHRICAQHKGBX-NLFFAJNJSA-N 490.600 4.894 0 50 JJAA C[C@H]1C(=O)Nc2cc(-c3nc(-c4cccc(Cn5cnc6ccccc65)c4)no3)ccc2N1C 904492097 JGVLSWWWGLAVMN-INIZCTEOSA-N 450.502 4.578 0 50 JJAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)N1CCC(CO)(CN(C)C)CC1 1772712307 NVFQQHXDOZLLEG-UHFFFAOYSA-N 451.998 4.640 0 50 JJAA O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(Cc2ccc3ccccc3c2Br)CC1 2325871533 PEBSEYYMSIZBKA-UHFFFAOYSA-N 491.393 4.633 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccc(-c4cccc(Cl)c4)o3)CC2)O1)c1cccnc1 11838590 VFINPSFSRJPKMD-QFIPXVFZSA-N 465.981 4.939 0 50 JJAA Cc1ccnn1CC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 11840545 NERWZRQZQCMCAO-XMMPIXPASA-N 496.007 4.881 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)c2ccc4cc[nH]c4c2)CC3)c1 12029328 JWGLTMXEKFNGLV-RUZDIDTESA-N 498.631 4.592 0 50 JJAA COc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC(=O)N(C2CCCC2)C1=O 12245423 CGKXICKEAISAPM-QDPGVEIFSA-N 478.564 4.527 0 50 JJAA COc1ccc2c(c1)O[C@H](C)CN(CCC(=O)NCC[C@H](c1ccc(F)cc1)c1ccco1)C2 14991274 VBPXCVHWHAIKRX-NTKDMRAZSA-N 466.553 4.739 0 50 JJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCSc1ccccc1 16213851 LRQYBNKSUXXHGN-KQWNVCNZSA-N 460.580 4.637 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H](NCc1ccccn1)CC3 19853644 FDBLHPSPWJMNPM-QGZVFWFLSA-N 470.520 4.567 0 50 JJAA C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)Nc1ccc(N2CCCC2)cc1 856994390 LVQHGAYTJMGPSH-SIBVEZHUSA-N 484.552 4.925 0 50 JJAA COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)c(C)c1 1157776 UWIRSNJVUQYQKD-MTJSOVHGSA-N 494.500 4.856 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 1173845 AVPSXDKQLPXHMN-UHFFFAOYSA-N 467.323 4.518 0 50 JJAA CC(=O)NC(=S)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 2881378 SIUANZNNSHOMJS-UHFFFAOYSA-N 471.707 4.586 0 50 JJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)[C@H]3CC(=O)c5ccccc53)CC4)ccc2s1 11816085 UHPPEBGXSQXNJZ-VQTJNVASSA-N 459.571 4.542 0 50 JJAA O=C(c1[nH]nc2c1CCCC2)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11912222 CHWVAUMGIKRXQI-NRFANRHFSA-N 487.526 4.986 0 50 JJAA C[C@@H](NC(=O)c1cccc2ccccc12)c1nnc(SCCOc2ccc(F)cc2)n1C 12039582 ZFTADRXXUDIPDF-MRXNPFEDSA-N 450.539 4.770 0 50 JJAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCc3ccco3)c21 12151082 YVYKNPQUVSZEKQ-QFIPXVFZSA-N 464.566 4.509 0 50 JJAA COc1cccc(CNC(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)c1OC 12190716 HVAFLTPPGOQPNQ-LJAQVGFWSA-N 472.585 4.659 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCC[C@@H]4CCN(C)C)c3C3CC3)n2)c(C)s1 12571666 MJVWISILLSQICI-HXUWFJFHSA-N 478.666 4.831 0 50 JJAA CCOC(=O)COc1ccc(CC)cc1C(=O)c1ccn2nc(-c3ccc(Cl)cc3)cc2n1 13362338 PAKOJXNHSZWOFR-UHFFFAOYSA-N 463.921 4.785 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cccc5cccnc45)CC3)C2=O)cc1 14534910 NSTVUCNDTKEHEZ-UHFFFAOYSA-N 486.616 4.698 0 50 JJAA Cc1nn(C)cc1CN1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 15004156 AISOQTSCWUYDEQ-GDLZYMKVSA-N 453.586 4.989 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)ccc21 19608276 NDEJQPAKBFAGCY-UHFFFAOYSA-N 487.600 4.798 0 50 JJAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)NCc1ccco1 19744881 RMAJMJWNZFRSHR-UHFFFAOYSA-N 462.571 4.689 0 50 JJAA CCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19892194 BITVDLRLWVXNIQ-IZZNHLLZSA-N 488.584 4.552 0 50 JJAA Cc1cccc2sc(NC(=O)c3cn(C)nc3C(=O)Nc3nc4c(C)cccc4s3)nc12 20617137 WYICIGWEMJAOCR-UHFFFAOYSA-N 462.560 4.761 0 50 JJAA Cc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 100755352 QUUZXBPGUMCVEI-ONTIZHBOSA-N 471.948 4.752 0 50 JJAA COc1ccc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1COc1ccc(Cl)c(C)c1 652725 UQWVDTWVWNXVJT-OAQYLSRUSA-N 474.838 4.657 0 50 JJAA CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl 712311 LMZMURZVCYYPQY-UHFFFAOYSA-N 470.776 4.850 0 50 JJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2)c1C 1082718 PLFVSCDQEFJLTR-UHFFFAOYSA-N 452.532 4.675 0 50 JJAA Cc1cccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1C 1135161 BVYDIPXWMPYREF-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(Br)cc1 1186759 HLBFWVURTFLQFY-UHFFFAOYSA-N 486.782 4.963 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1190451 DXAFNFKPCXVWON-KRWDZBQOSA-N 458.798 4.610 0 50 JJAA O=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 2023178 VVYWFOGOTLFJJV-UHFFFAOYSA-N 466.536 4.889 0 50 JJAA CCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](c3ccccc3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 12098030 GSNLJRWMPARVSD-FQRUVTKNSA-N 486.534 4.908 0 50 JJAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)c4sccc4C)c(C)o3)c2)cc1 12151612 VEHZDYINZZONLX-UHFFFAOYSA-N 497.598 4.759 0 50 JJAA COc1cc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)ccc1OCC(N)=O 12419251 KTTLOMJDGQXCIK-NDEPHWFRSA-N 466.537 4.992 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3Cc4ccccc4C3)cc12 14538797 FQFSAYLIZKVUHM-HTAPYJJXSA-N 490.604 4.566 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCCN(Cc3ccccc3F)CC2)(Cc2cccc3ccccc23)N1 14879218 MHLONQFOXOFIRB-PMERELPUSA-N 487.619 4.685 0 50 JJAA CCC[C@]1(C2CCN(C(=O)c3cccc(Cl)c3F)CC2)NC(=O)N(CCc2cccs2)C1=O 14879363 WEHJOYNQIYZURT-XMMPIXPASA-N 492.016 4.726 0 50 JJAA O=S(=O)(c1ccccc1F)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14965718 PREBITJVOYVCJT-QFIPXVFZSA-N 475.607 4.879 0 50 JJAA CCN(CS(=O)(=O)c1ccc(C)cc1)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1 15776281 VQIXJQPBJIYBGT-UHFFFAOYSA-N 457.617 4.535 0 50 JJAA O=C1N[C@](Cc2ccccc2Cl)(C2CCN(Cc3cc4ccccc4[nH]3)CC2)C(=O)N1CC1CC1 20599754 DTWSIHDDTMBNRX-MUUNZHRXSA-N 491.035 4.977 0 50 JJAA COC1CCN(c2nc(CN3CCN(c4ccccc4)C[C@@H]3C)nc3ccc(Cl)cc23)CC1 20773942 ZNGOOMYKYRWQSO-IBGZPJMESA-N 466.029 4.609 0 50 JJAA Oc1c([C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22851791 WQVTVDBCJBDWAU-NRFANRHFSA-N 457.559 4.668 0 50 JJAA CCN(CC)C(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2C)CN1Cc1ccc(Cl)cc1 23360498 IPWPNOSPOQXGFA-RPWUZVMVSA-N 458.046 4.567 0 50 JJAA COc1ccccc1-c1nn(-c2ccccc2)cc1[C@H]1CC(c2cccc(C)c2)=NN1S(C)(=O)=O 170618914 YWILPQJKMCBNCM-RUZDIDTESA-N 486.597 4.967 0 50 JJAA O=C(N[C@]1(C(=O)O)CCCN(Cc2ccccc2)C1)OCC1c2ccccc2-c2ccccc21 306166150 MDPNGLOJMWFMPE-MUUNZHRXSA-N 456.542 4.645 0 50 JJAA O=C(c1cncc(C(=O)N(CCc2ccccc2)C2CC2)c1)N(CCc1ccccc1)C1CC1 915846785 IOIKISLTENAWOK-UHFFFAOYSA-N 453.586 4.776 0 50 JJAA CN1CCO[C@H]([C@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)c2ccc(Cl)cc2)C1 1875325612 QPMKHFNHFGKHNT-XZOQPEGZSA-N 477.952 4.737 0 50 JJAA Cn1cnc2cc(NC(=O)c3cccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c3)ccc21 1875335253 YTGJOXALRZUHOK-UHFFFAOYSA-N 475.357 4.933 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)sc2c1CC[C@@H](C)C2 951875 QNEHESUMILNBIF-ZIAGYGMSSA-N 499.658 4.585 0 50 JJAA O=C(NC(=O)c1ccccc1)NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1 2689797 RSHQKCOHNCONKM-UHFFFAOYSA-N 470.523 4.928 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n1 2875764 ICAOWTCIJTUECG-UHFFFAOYSA-N 466.423 4.814 0 50 JJAA CCCCc1nc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)c[nH]1 11789611 OECUAJKNRNEYMX-MUUNZHRXSA-N 495.643 4.579 0 50 JJAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccccn4)CC3)n2C[C@@H]2CCCO2)cc1 12571327 YNYXXAUVHIYVLU-QHCPKHFHSA-N 467.614 4.663 0 50 JJAA CCc1cc(C)cc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c1 13940860 FECQLPUPHXMMRC-UQQQWYQISA-N 456.567 4.786 0 50 JJAA Cc1nc(CC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)cs1 299768322 TVJUDWYQJSHHBM-XMMPIXPASA-N 468.594 4.962 0 50 JJAA COC(=O)[C@H](NC(=O)[C@@H]1CC[C@H]1c1ccc(Cl)cc1F)c1ccccc1Br 1437561523 DUQHPCIQJJDFGF-WPKBUWHJSA-N 454.723 4.766 0 50 JJAA COc1ccc2[nH]c(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)c(C)c2c1 1775970743 CDLPNWJWFDHQFJ-OAQYLSRUSA-N 453.542 4.655 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@@H]3c4ccccc4O[C@H]3C)cc2Cl)n1 1875326520 KAXNNQFUAFGMRT-VVBPWWLESA-N 467.957 4.997 0 50 JJAA Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 1875334780 DWYCWZMTYQXQGP-DEOSSOPVSA-N 492.597 4.934 0 50 JJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(I)cc1 725242 WSULDIIGFQANDY-LIKPIUCQSA-N 477.301 4.688 0 50 JJAA CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 1145219 XRWATFYRKYSFME-AUSIDOKSSA-N 479.650 4.703 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 2837137 LHRCHQLGODHABK-UHFFFAOYSA-N 490.931 4.987 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc(C)n3)CC2)[C@H]1OCc1ccccc1 11783901 KBPQYGOQOGNMQH-IZLXSDGUSA-N 455.602 4.700 0 50 JJAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2cccc(C(F)(F)F)c2)ccc1O 11882098 BFBCSEMJIOVHDE-HXUWFJFHSA-N 462.512 4.728 0 50 JJAA Cc1nc(C)c(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)s1 20600264 VQPDZFPQDJHSHD-XMMPIXPASA-N 483.657 4.536 0 50 JJAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)c1nnc(O)c2ccccc12 952961860 PSEVCZLDOHBBMR-SIVQGHHXSA-N 498.495 4.501 0 50 JJAA COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 1158716 PBIMKMRJKCSYLG-UHFFFAOYSA-N 470.938 4.845 0 50 JJAA Cc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1 1410133 IWLQQMMMZZGZCR-UHFFFAOYSA-N 478.496 4.631 0 50 JJAA CC(C)CN1C(=O)N(c2cccc(Cl)c2)[C@@H](n2oc(=O)n(-c3cccc(Cl)c3)c2=O)C1(C)C 1444069 BQNMTMMXFCXMPY-IBGZPJMESA-N 491.375 4.774 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(CCc2ccccc2)n1CCN(C)C 12160370 KGPVXGYAZRFCIA-HHHXNRCGSA-N 485.672 4.913 0 50 JJAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3ccccc3F)n2C)cc1 12455423 WXKAKOLEDZHTJT-HSZRJFAPSA-N 476.577 4.969 0 50 JJAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)[C@@H](C(F)F)C[C@H](C(F)F)N3)c1C 13124472 KXMXEMVJFVKVOK-NVXWUHKLSA-N 464.467 4.561 0 50 JJAA CSc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3ccccc3F)C4=O)CC2)cc1 15071802 WTYCKKKEJZKQKE-UHFFFAOYSA-N 489.616 4.709 0 50 JJAA CCc1nn2c(ncc3c(=O)n(-c4ccc(NC(C)=O)cc4)ccc32)c1-c1cccc(Cl)c1 19962596 GVDXNEDBJPWVMS-UHFFFAOYSA-N 457.921 4.875 0 50 JJAA CC(=O)N1CCN(c2nc(CN(CCc3ccccc3)Cc3ccccc3)nc3ccccc23)CC1 20119310 UYRFZVQLWZNPAX-UHFFFAOYSA-N 479.628 4.543 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@@](C)(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[C@H](F)C1 101721081 SHVNBRXOPBRFCM-ZJYDQZTPSA-N 475.621 4.546 0 50 JJAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(C)c1Cl 239275147 BGCCQMNSQFNALW-WXDXSDFVSA-N 475.972 4.527 0 50 JJAA Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)no1 755790689 YQZSGAJUZPAAGX-LGMDPLHJSA-N 455.470 4.519 0 50 JJAA C[C@H]1C(=O)Nc2cc(C(=O)N3CCN([C@H](c4ccccc4)c4ccccc4Cl)CC3)ccc2N1C 1875334624 XEYGMHGHUBVJSY-AFMDSPMNSA-N 489.019 4.664 0 50 JJAA O=C(Nc1ccnc(Oc2ccccc2Br)c1)C1=NN(c2ccccc2)C(=O)CC1 1875339226 XJHDZOCNANGGER-UHFFFAOYSA-N 465.307 4.758 0 50 JJAA O=C(Nc1cccnc1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845217 XEOVQRNEIIGRQT-UHFFFAOYSA-N 462.229 4.825 0 50 JJAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1123084 QXUKVNZXSDHOAT-UHFFFAOYSA-N 495.439 4.694 0 50 JJAA O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl 1126306 HPJQENWXBDZRBW-UHFFFAOYSA-N 464.308 4.531 0 50 JJAA CCOC(CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccccc2c1=O)OCC 1135160 RDAFBOXNXQBLJM-UHFFFAOYSA-N 490.025 4.878 0 50 JJAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 3005169 VIYPHGKXGYBFJK-UHFFFAOYSA-N 495.403 4.682 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@H](C)c3ccccc3)c21 12212704 XIAYGCZBPZWMKP-IBGZPJMESA-N 462.594 4.735 0 50 JJAA CC(C)N1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O 14741584 GYUKBKLRMJPFPP-UHFFFAOYSA-N 462.619 4.546 0 50 JJAA CC1=CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 100838729 JNXUHUNTMSFFOZ-ZWKOTPCHSA-N 454.320 4.557 0 50 JJAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@@H](c3ccc(F)cc3)N3CCCC3)CC2)cc1 299795150 LIHWZAIWKJSWQE-NDEPHWFRSA-N 478.656 4.894 0 50 JJAA COc1cc(C(=O)N2CCN(C(=O)Nc3cccc(C)c3OCc3ccccc3)CC2)ccc1C 1875345928 MZHSTXFPYAKTRB-UHFFFAOYSA-N 473.573 4.881 0 50 JJAA CC(C)Nc1cccc(-c2cn(-c3cccc(C(=O)N[C@H]4COc5c(F)cc(F)cc5C4)c3)nn2)c1 2325853205 HVYBYHJGYNRKFO-JOCHJYFZSA-N 489.526 4.766 0 50 JJAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)ccc1OCc1ccccc1 831862 IPNCGVLLVXNTHW-AREMUKBSSA-N 472.541 4.688 0 50 JJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 1093218 NADORACYWQOYJW-UHFFFAOYSA-N 483.347 4.788 0 50 JJAA O=C(Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1)c1ccccc1I 1178019 KIVJVFWSRVBUKZ-UHFFFAOYSA-N 468.250 4.712 0 50 JJAA Cc1nn(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)c(C)c1Cl 2764533 TTXGPRAPKWCAAI-UHFFFAOYSA-N 491.013 4.612 0 50 JJAA CC[C@@H]1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC)cc1 8673465 QQPYLPPZRZBCSP-QGZVFWFLSA-N 476.602 4.759 0 50 JJAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1 8687435 OHBSDIPNSYNJJI-SFHVURJKSA-N 474.841 4.735 0 50 JJAA aggregator COc1ccccc1CCC(=O)NC[C@@H](C)Oc1cccc(CN(C)Cc2ccsc2)c1 11840885 ILTUSSCEWISCPO-HXUWFJFHSA-N 452.620 4.905 0 50 JJAA C[C@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1ccc(Cl)cc1 12155195 SFMPEAHPVJINRW-KRWDZBQOSA-N 455.986 4.734 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)CC3CCCC3)CC2)N(C)C(=O)c2cccnc2)c1 12184880 PNWFNVCWXOTPJR-SANMLTNESA-N 463.622 4.592 0 50 JJAA CC[C@]1(C2CCN(Cc3ccccc3C(F)(F)F)CC2)NC(=O)N(CCc2scnc2C)C1=O 12190558 BSXHFCYNNDBECA-HSZRJFAPSA-N 494.583 4.626 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CCc2scnc2C)C1 12592631 IDHNTDFLFTUNAX-INIZCTEOSA-N 450.004 4.704 0 50 JJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCCCCNC(=O)[C@H](C)Oc1ccc(Cl)cc1C 20352645 GTYROFSDIAKYLM-ROUUACIJSA-N 481.420 4.858 0 50 JJAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21 20603287 CKTADJNONRMVNB-UHFFFAOYSA-N 487.459 4.909 0 50 JJAA CCOc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1C 231430186 DBDMPPOBSHJYSY-UHFFFAOYSA-N 464.631 4.798 0 50 JJAA C[C@@H](CCC(=O)N1CCSCC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525589 LINONZLSGKAWTD-QILQSDMXSA-N 477.755 4.969 0 50 JJAA O=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 1130338 WVCWXZGYQHLFTK-UHFFFAOYSA-N 475.364 4.540 0 50 JJAA NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCCCC2 2778195 BQKIQBVKSOEIRA-UHFFFAOYSA-N 459.522 4.616 0 50 JJAA COc1ccc(COn2c(=O)c(-c3ccc(-c4ccccc4)cc3)[n+]([O-])c3ccccc32)cc1 2864176 PGLLVAISMTUQSO-UHFFFAOYSA-N 450.494 4.606 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(Br)c2)cc1 2990831 QHYQHYVCHKMUAE-UHFFFAOYSA-N 499.496 4.601 0 50 JJAA COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 4121912 FTOQCHATLWLODW-UHFFFAOYSA-N 455.967 4.625 0 50 JJAA COc1ccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3sc(C)nc3c2)cc1F 11965945 DTBUTXSHYFLWKY-KRWDZBQOSA-N 453.539 4.633 0 50 JJAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(Cc1ccc(O)c(Cl)c1)CC2 12454762 CTIKTVNABLSNLJ-SFHVURJKSA-N 452.904 4.983 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCC(C)C)o1 14535915 HPHISWACAJEDCM-NRFANRHFSA-N 466.626 4.822 0 50 JJAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)o1 14741491 XISGYCFVAHFNFL-JOCHJYFZSA-N 486.616 4.976 0 50 JJAA CN(C(=O)c1cccnc1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14964351 CJTQINGUPIDNAF-VSOVPVGVSA-N 489.566 4.995 0 50 JJAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccco2)C1 14994529 CQIGFPWGNLYHHF-HXUWFJFHSA-N 476.573 4.945 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C 15003946 ZLKZWAOBMAZCCK-OAHLLOKOSA-N 481.553 4.580 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1 20599088 UBZFSMFHEKCQMX-AREMUKBSSA-N 464.679 4.705 0 50 JJAA O=C(Cc1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2C(=O)c2cc(C3CC3)nc3ccccc23)C1 20917914 QUUQJAUTNWFQPZ-ZBLYBZFDSA-N 471.576 4.947 0 50 JJAA Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccc(CN4CCC[C@@H](C)C4)cc3)[nH]c(=O)c2c1C 195528980 MEJIAVHTNJGTBW-VQIMIIECSA-N 498.718 4.771 0 50 JJAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCn1c(CO)nc2ccccc21 252519035 AUGLVIDNTKERNC-UHFFFAOYSA-N 465.966 4.568 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCO2 253414815 YSCUQLFHUXTMCU-HNNXBMFYSA-N 492.867 4.997 0 50 JJAA biogenic CCOc1ccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)cc1Cl 2325870631 HVSSRVSZTYBTNM-UHFFFAOYSA-N 482.139 4.802 0 50 JJAA CCN(CC)c1ccc2cc(-c3nnc(Nc4cc(OC)ccc4OC)s3)c(=O)oc2c1 633688 FRMCFVGQCYKTHZ-UHFFFAOYSA-N 452.536 4.919 0 50 JJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)c2c1 1073877 QQKIEEGXDRGKEA-UHFFFAOYSA-N 474.586 4.934 0 50 JJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 1074896 MGJREBPYEGSMKH-UHFFFAOYSA-N 465.546 4.818 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)cc1 1129774 QUBGWUSZXPGYFV-UHFFFAOYSA-N 461.385 4.601 0 50 JJAA C/C=C/c1ccc(OCCOCCOc2ccc(I)cc2)c(OC)c1 2991175 WXLGSANIDBRWIP-ONEGZZNKSA-N 454.304 4.807 0 50 JJAA Cc1cc(C)c2c(c1)[C@@H](CC(=O)NCCN1Cc3ccccc3O[C@H](c3ccccc3F)C1)C(=O)N2 11881038 WXBFMZFXKNDZEV-BVAGGSTKSA-N 487.575 4.620 0 50 JJAA CC[C@@H](C)n1cc(C(=O)NCc2ccc(C(F)(F)F)cc2F)c(=O)c(C(=O)N2CCCCCC2)c1 12190221 VYLJURMSDARLSW-MRXNPFEDSA-N 495.517 4.923 0 50 JJAA CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)COc3ccccc3)c3ccccc32)cc1 14135908 JPLCMDGMJNULER-UHFFFAOYSA-N 456.498 4.718 0 50 JJAA Cc1cc2nc(CNC(=O)CC[C@]3(Cc4cccc5ccccc45)CCC(=O)N3)[nH]c2cc1C 14882198 BMMCXZJJPPXDKM-MUUNZHRXSA-N 454.574 4.621 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)O3)c1 14992722 DIVWKFCRNNRHLD-BEFAXECRSA-N 459.970 4.649 0 50 JJAA CCOc1cc(CNC(C)(C)CO)cc(I)c1OCc1ccccc1Cl 16382336 FWUOZVBZJCGUNU-UHFFFAOYSA-N 489.781 4.783 0 50 JJAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2c(Cl)cnn2C)sc2c1CCCC2 20190250 DGTLOFQQVXANOU-UHFFFAOYSA-N 458.971 4.917 0 50 JJAA CC(C)c1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 169758957 QOPNNKJDLBLBQX-RUZDIDTESA-N 472.589 4.769 0 50 JJAA Cc1cc(C(=O)N2CCN([C@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c(Cl)cc1F 225500564 IPOVVHSESBMHNG-VWLOTQADSA-N 479.983 4.603 0 50 JJAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(N2CCNC2=O)c1 240278292 DQBWXVOOVHLQJC-KGVIQGDOSA-N 464.566 4.804 0 50 JJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257349638 PQSLSYAVSPJIHL-HYISSYIESA-N 460.611 4.524 0 50 JJAA COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC 263586355 SWUMHEUQMMGUOL-KRWDZBQOSA-N 468.889 4.743 0 50 JJAA biogenic Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1scc2c1CCCC2 299802865 RJBIYNYAIGBEHM-NRFANRHFSA-N 465.575 4.638 0 50 JJAA CCOc1ccc(N2C=C(C(=O)OC)C(c3ccc(C(F)(F)F)cc3)C(C(=O)OC)=C2)cc1 1122523 GPXZKOGCBZPQPE-UHFFFAOYSA-N 461.436 4.822 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1 1156005 PAYXZSALRDKNHK-UHFFFAOYSA-N 485.034 4.831 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cccc(C(F)(F)F)c2)cc1 1169174 BJQJZPLVOQBOQM-UHFFFAOYSA-N 466.456 4.987 0 50 JJAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1191584 KDIUMKBBYXQBQL-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA NC(=O)c1c(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCC2 2866168 IWWRLAGPBSVTMX-UHFFFAOYSA-N 482.509 4.525 0 50 JJAA CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 2886500 FRHWADKUSMFAEW-UHFFFAOYSA-N 453.593 4.834 0 50 JJAA O=C(COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1)Nc1ccc(F)cc1 9263278 VKLHPYBNWRHKDM-CIAFOILYSA-N 465.868 4.594 0 50 JJAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1)N(C)C(=O)C1CCC1 12278812 KDUQCHKOEZGNCE-MUUNZHRXSA-N 484.644 4.903 0 50 JJAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 12332426 SONLQVFCUVZKDR-OAQYLSRUSA-N 461.606 4.656 0 50 JJAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14541109 JYZYJZQKWRJSGO-KRWDZBQOSA-N 491.592 4.590 0 50 JJAA Cc1cc(=O)c(C(=O)NCC(C)(C)CN(C)C)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 14985714 HQDIWWDUYYWJPW-QHCPKHFHSA-N 481.687 4.915 0 50 JJAA COc1ccc(CCNC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 16345985 KYGDAHIRBMIQJH-UHFFFAOYSA-N 475.658 4.528 0 50 JJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@H]2C[C@@H](c3ccccc3)CC[C@H]2C1=O 101202964 UWXINBBJLJPRIV-BBWFWOEESA-N 489.797 4.918 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)C(c1ccccc1)c1ccccc1 101727326 AUOHWMGQBYUYNP-KCXKOMAXSA-N 451.522 4.960 0 50 JJAA Cc1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758849 PXIFDQBZGOBMLE-HSZRJFAPSA-N 496.970 4.746 0 50 JJAA COc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NCC[C@@]1(c3ccccc3)CCOC(C)(C)C1)C2 216168422 QNGORCMVNLPQQX-PZGXJGMVSA-N 480.649 4.702 0 50 JJAA CN(Cc1nc(O)c2ccccc2n1)C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 751053286 AMKILDDIGNIXIC-MZBJOSPHSA-N 494.595 4.921 0 50 JJAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)c2)C1 1435829424 FPGLBAPVKPKPJK-UFYCRDLUSA-N 454.636 4.723 0 50 JJAA CC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857524683 WMVOSIJHOFFXPO-ITLWVATRSA-N 471.682 4.863 0 50 JJAA CNC(=O)[C@@]1(C)CCN(C(=O)NC[C@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875316400 NUKPHKXLLJXVFK-KOSHJBKYSA-N 473.404 4.774 0 50 JJAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cncc(Br)c1 977562 CDIBPAYWSNKVEC-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc2c(c1)OCO2 1150325 FKWWCNFFLSINIV-UHFFFAOYSA-N 493.368 4.552 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Br 1167196 QPWUIVPRXXGKBU-UHFFFAOYSA-N 468.804 4.838 0 50 JJAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 1219150 FJINJPKFBCPQPQ-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 1506380 QUFWMJDTUKFAIS-UHFFFAOYSA-N 455.605 4.799 0 50 JJAA COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)sc2c1CCC2 1803291 QILRNVCXLXHQDV-LLVKDONJSA-N 473.645 4.884 0 50 JJAA Cc1ccc(SCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2814997 WOJYEVPKLUMEOV-FQEVSTJZSA-N 484.643 4.850 0 50 JJAA CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 2840454 DUIYFKFFQQGACA-KRWDZBQOSA-N 493.058 4.574 0 50 JJAA Cc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)cc3)C(=O)O2)cc1 2938339 CUQGWNMBXAILOX-KGENOOAVSA-N 453.903 4.761 0 50 JJAA Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2980757 BDUNOKXHMNHBTN-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 8591646 VFUDNNRBROWFRV-DEOSSOPVSA-N 475.520 4.981 0 50 JJAA COc1ccc(CN2C(=O)N(c3cccc(C)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1OC 8599595 DMKNHTOZPIWENE-JOCHJYFZSA-N 491.519 4.518 0 50 JJAA CC[C@H]1CCCCN1S(=O)(=O)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3CC)cccc12 8935195 ZRTBNJBWFYBMNJ-BGYRXZFFSA-N 478.680 4.746 0 50 JJAA O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N(C1CCCCC1)C1CCCCC1 10059018 LDIVOFIBILRMQY-UHFFFAOYSA-N 455.624 4.652 0 50 JJAA COC(=O)c1sc2nc(CN3CC[C@@H]4CCCC[C@H]4C3)ccc2c1NC(=O)c1ccoc1 12242776 QDMVVZBBTGBIRI-HOTGVXAUSA-N 453.564 4.940 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 13896595 LOWYUZGXLOYWKY-UHFFFAOYSA-N 499.592 4.978 0 50 JJAA CC(C)Cn1cc(C(=O)NCC(c2ccccc2)c2ccccc2)c(=O)c(C(=O)N2CCCCC2)c1 15000761 QFPUWWFITUXTAZ-UHFFFAOYSA-N 485.628 4.692 0 50 JJAA COc1cccc(CNC2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)c1OC 15006829 RRCWLXWLWQIDFX-NRFANRHFSA-N 473.617 4.953 0 50 JJAA Cc1cccc(N2CCN(C(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccco3)N4)CC2)c1C 18209802 RRAPXCYFXXXVDJ-DYESRHJHSA-N 473.499 4.716 0 50 JJAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cn(C3CC3)cc(C(=O)NCC3CCCCC3)c2=O)C1 102180927 LFGURWQHVUSTKM-CCLHPLFOSA-N 453.627 4.534 0 50 JJAA FC(F)(F)c1cccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc5c(c3)OCO5)OC4)n2)c1 263615608 DERICGUIKBJTNI-LJQANCHMSA-N 456.380 4.619 0 50 JJAA CN1CCCC[C@H]1C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 299754983 ASFQFKXNCNUTFG-MHZLTWQESA-N 461.581 4.855 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H]3CCCc4c3[nH]c3ccc(F)cc43)CCSCC2)o1 1776111894 WFYXSPOWIMAQFI-LJQANCHMSA-N 470.566 4.623 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 1076880 OKPFKAKSFJZSKP-UHFFFAOYSA-N 472.950 4.878 0 50 JJAA O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1 1162207 WWIVDQWVSAIMNK-UHFFFAOYSA-N 498.819 4.549 0 50 JJAA CCN(CC)CCn1c(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)nc2ccccc21 2791717 QVRPVNOJLMTZRC-UHFFFAOYSA-N 477.466 4.548 0 50 JJAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1 2855030 GVROIMRLBJYEFQ-UHFFFAOYSA-N 477.571 4.879 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 2859144 YXYXHQJWQCSTNF-UHFFFAOYSA-N 490.965 4.554 0 50 JJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 11787558 OCDOXHQCNJMDMW-UHFFFAOYSA-N 463.622 4.540 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccc3c(c1)OCO3)CC2 11976769 VWHIMGWVQRYXHP-RPBOFIJWSA-N 476.598 4.510 0 50 JJAA Cn1cc(-c2cc(-c3cnn(C)c3)n(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)n2)cn1 13960906 UCNSBYBAEMUTOU-UHFFFAOYSA-N 484.873 4.803 0 50 JJAA COc1ccccc1[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)Cc2ccccc2O1 14986413 ZEKPZIAILKQIHH-MHZLTWQESA-N 455.558 4.629 0 50 JJAA COc1ccc(CCC(=O)NCc2nc(-c3ccccc3NC(=O)C3CCC3)oc2C)cc1OC 14986605 UALGAZPJMOIEIO-UHFFFAOYSA-N 477.561 4.655 0 50 JJAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Cl)cc1 15767713 XTXKIQOUJULXLZ-PXLXIMEGSA-N 464.905 4.545 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)c1 16393563 CHTPULOSLKSKBR-LJQANCHMSA-N 482.602 4.799 0 50 JJAA CC(C)(C)CC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 19879129 WBJGRMMQAJIMAP-LBPRGKRZSA-N 475.667 4.984 0 50 JJAA CCC[C@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CCc2ccccn2)C1=O 55226308 GWFUEEKSDOGJGK-HJANLVRMSA-N 481.040 4.707 0 50 JJAA O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239165342 NZQPJCYRZTWRPB-KPARWEMLSA-N 497.776 4.912 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257347243 BKPNMUHLOXZELU-DGFZNNSXSA-N 492.653 4.590 0 50 JJAA CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 1857783362 HAWLFADHHBZADS-SBUREZEXSA-N 480.561 4.625 0 50 JJAA CCn1nccc1-c1cc(CNc2cc(C)cc(N3CCN(C(C)C)CC3)c2)cc2c1OCO2 1875267168 APNRTMCQXLMIMS-UHFFFAOYSA-N 461.610 4.750 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)cc1 1074857 XJOUGMGWLHVYEY-UHFFFAOYSA-N 455.407 4.946 0 50 JJAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1I 1076824 OCYWERPMSLKBLN-UHFFFAOYSA-N 493.366 4.691 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1193300 TWUDWLYSIPCGIP-UHFFFAOYSA-N 460.939 4.546 0 50 JJAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1420965 HTRDBUWGPIPGQM-RPBOFIJWSA-N 495.959 4.717 0 50 JJAA COc1ccc2[nH]cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2c1 2583094 LOSXXKTXEHICBG-VWLOTQADSA-N 456.498 4.711 0 50 JJAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc(Cl)c1OS(C)(=O)=O 2815648 ZGKAEPIQXHGUES-GFCCVEGCSA-N 497.038 4.803 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)cc1 2835595 FEDRXFPTSLWIGD-UHFFFAOYSA-N 475.412 4.525 0 50 JJAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 2843128 GZRIVMCMWQOHII-UHFFFAOYSA-N 463.376 4.716 0 50 JJAA CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 3612857 BWWRVIWNGDVCII-UHFFFAOYSA-N 456.589 4.844 0 50 JJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 12468152 LAQVGKMDNVFQRV-OCCSQVGLSA-N 472.924 4.572 0 50 JJAA COc1ccc2c(C)nc(N3CCC(C(=O)N4CC[C@@H](c5ccccc5Cl)C4)CC3)nc2c1 15068948 IVVIPKVIFZUSOR-LJQANCHMSA-N 464.997 4.833 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](C)N(C(=O)c2c(-c3ccccc3)noc2C)C[C@@H]1C 18267913 IZBATQMCNGSAFV-HDICACEKSA-N 484.556 4.989 0 50 JJAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N(C)Cc2nc(-c3ccccc3)no2)C4)cc1 20167999 XILYDYODFDPVJW-OAQYLSRUSA-N 497.624 4.854 0 50 JJAA O=S(=O)(Nc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 22258337 LFPPACVWJWMXAO-UHFFFAOYSA-N 456.321 4.967 0 50 JJAA COc1ccc(COc2ccc(C(=O)NCCN3CCCC3)cc2OCc2ccc(OC)cc2)cc1 200350326 RTGZCRJKOPNHHH-UHFFFAOYSA-N 490.600 4.687 0 50 JJAA in-vitro COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221950139 BPFVUFBIBRWHNN-NZBQLKCUSA-N 470.791 4.953 0 50 JJAA C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 229708585 MXEARARUYSRHEG-UONOGXRCSA-N 451.880 4.608 0 50 JJAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1 248130196 JUSZSBMTAKZIPZ-TWJOJJKGSA-N 450.494 4.900 0 50 JJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263618363 SPDDYCGYGXNXHW-IBGZPJMESA-N 458.396 4.779 0 50 JJAA C[C@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)N1c2ccccc2C[C@H]1C 917283608 BSWAAZIDLGCKMO-FUMQJTLXSA-N 455.510 4.664 0 50 JJAA COc1cccc(-c2nc(-c3cc(Br)ccc3O)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526486 JIQBZPMWNWRDHO-UHFFFAOYSA-N 469.291 4.855 0 50 JJAA CCc1occc1C(=O)NC[C@@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875361662 YELBTUYYUULCJL-HSZRJFAPSA-N 452.514 4.773 0 50 JJAA C[C@@H]1CC(C)(C(=O)NC[C@]2(c3ccccc3)C[C@@H](NC(=O)C3C[C@H]4CC[C@H](C3)C4)C2)C[C@@H](C)O1 2325853631 XBPXVPACMOEZCK-OEIRPVLOSA-N 466.666 4.739 0 50 JJAA COc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1OC 840152 FFOMXGABWSWDNV-UHFFFAOYSA-N 468.575 4.539 0 50 JJAA CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccccn1 2349343 ZVGOMQVUPDMROV-UHFFFAOYSA-N 459.531 4.999 0 50 JJAA COc1ccccc1N(CC(=O)NCCSCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 2815232 KXZRYZQQGLTLOM-UHFFFAOYSA-N 498.670 4.557 0 50 JJAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(OC)cc1 2953346 IWGYMQGKVSHEPJ-QJOMJCCJSA-N 459.498 4.896 0 50 JJAA CCc1ccc(CN2CCC([C@@H](Cc3cccc(OC)c3)N(C)C(=O)c3ccccn3)CC2)o1 11982034 URFHNUSZBSCURU-HHHXNRCGSA-N 461.606 4.841 0 50 JJAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)Cn2ccc(C)n2)C2CC2)c1 12245343 KLYPSQKOJURETG-UHFFFAOYSA-N 470.573 4.924 0 50 JJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2 14878649 FVKZSCQYYLHDIX-JOCHJYFZSA-N 492.959 4.620 0 50 JJAA O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccc(F)cc3)[C@H]12 169708712 LVDSYUCPEJSAIB-RRFJBIMHSA-N 464.337 4.852 0 50 JJAA CCCCc1ccc(-c2csc(NC(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C(=O)O)c2C(=O)OCC)cc1 225615880 CXNJPTWSJVTPCZ-QCFAMHMHSA-N 471.575 4.751 0 50 JJAA Fc1ccc(N2CCN(c3ccc(-c4noc([C@H]5[C@H]6c7ccccc7C[C@H]65)n4)cn3)CC2)cc1 904639536 AIVYQTQXZPHURA-PZUNEJSGSA-N 453.521 4.651 0 50 JJAA COc1ccc(Br)cc1[C@H]1CCCN1C(=O)N=c1cc[nH]cc1-c1ccncc1 1875339291 ZLGMCNGUBFCDST-HXUWFJFHSA-N 453.340 4.706 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3n2)cc1 678506 HAVMWWMDTAQTCO-UHFFFAOYSA-N 459.575 4.988 0 50 JJAA COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(C)cc2[C@@H]1c1ccccc1 845527 QBNORYKAJBUHON-VWLOTQADSA-N 460.530 4.677 0 50 JJAA O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl 854965 BNGFGOJWBKAICQ-CQSZACIVSA-N 461.581 4.893 0 50 JJAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccc(Br)cc1 1076998 IGROEHUOEOSWSZ-UHFFFAOYSA-N 499.390 4.992 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1Br 1206921 HLAPDRNBCYKDMW-UHFFFAOYSA-N 475.364 4.646 0 50 JJAA COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2238677 YJRKGCXQFMFTNK-YADHBBJMSA-N 476.945 4.992 0 50 JJAA COc1cc(NC(=O)COc2ccc3c(=O)c(-c4ccc(F)cc4)c(C)oc3c2)cc(OC)c1 2855526 YEIWXBAXMPLTMX-UHFFFAOYSA-N 463.461 4.942 0 50 JJAA O=S(=O)(NCc1cccc(Br)c1)c1ccc(-c2cc(C(F)(F)F)on2)s1 8619222 HKRRCFCIXWQFFX-UHFFFAOYSA-N 467.288 4.663 0 50 JJAA aggregator Cc1ccc(-c2ccnc(-n3ncc(C(=O)N[C@@H]4CCCN(Cc5ccccc5)C4)c3C3CC3)n2)o1 11976886 QVJADQQYDOUJKH-JOCHJYFZSA-N 482.588 4.503 0 50 JJAA COc1ccc(Cc2nc3ccccc3n2C2CCN(C(=O)COc3ccccc3)CC2)cc1 12240521 SJFIEDIGEYZGAQ-UHFFFAOYSA-N 455.558 4.878 0 50 JJAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccc(C)s1)C2 12450312 STINJTMIKKWGIN-NRFANRHFSA-N 475.035 4.935 0 50 JJAA COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14740596 WOCRQXRCQHHWNV-WIOPSUGQSA-N 464.581 4.649 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccncc3)cnc2n1Cc1ccccc1 14746911 FASAPTBWTRUXOR-UHFFFAOYSA-N 481.512 4.724 0 50 JJAA CC[C@@]1(C2CCN(Cc3cccc4ccccc34)CC2)NC(=O)N(CCc2scnc2C)C1=O 14884285 CMAMAPIOOAJBIA-MHZLTWQESA-N 476.646 4.760 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O 15003434 WMBYMOKJWCEGTO-UHFFFAOYSA-N 469.507 4.703 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 16116083 MVVOGWWZCBJNRS-XSFVSMFZSA-N 483.929 4.851 0 50 JJAA COc1cccc(CN2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)c1 20274242 SDXYZYOMDDPHQP-UHFFFAOYSA-N 454.821 4.626 0 50 JJAA CSc1nc(NC(=O)c2cc(C)nn2-c2nc(-c3ccc(Cl)cc3Cl)cs2)n[nH]1 20607275 FFUUHXGYWVLAEQ-UHFFFAOYSA-N 466.379 4.703 0 50 JJAA Cc1ccc(Cn2c(-c3nnc(O)c4ccccc34)nnc2N2C[C@@H](F)[C@@H](c3ccccc3)C2)cc1 1875322556 WPWPODICDHJULH-DNQXCXABSA-N 480.547 4.893 0 50 JJAA O=C(CN1CCn2c(cc3ccc(Cl)cc32)C1)NC[C@@H](c1ccccc1Cl)N1CCCC1 1875325253 KANPWIKFNUJYRJ-DEOSSOPVSA-N 471.432 4.717 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@H](c2cc(C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc3)n[nH]2)C1 1875351656 DPPWIAPMYVLWLK-IBGZPJMESA-N 499.575 4.839 0 50 JJAA CSc1cccc(-c2cn([C@H]3CC[C@@H](C(=O)N4CCC(CCC(=O)O)CC4)CC3)nn2)c1 1875353749 FIAHNZANPJWEFV-PUZFROQSSA-N 456.612 4.502 0 50 JJAA BrC12CC3(Br)CC(Br)(C1)CC(Br)(C2)C3 690273 SWVWJFWKWBFPID-UHFFFAOYSA-N 451.822 4.903 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1OC 1067800 GXNALMGGRRPPGM-UGKGYDQZSA-N 486.494 4.759 0 50 JJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@]3(C)CC3(Br)Br)c2C(N)=O)C1 2090101 AWQLJEJWTUWOIK-XLFHBGCDSA-N 492.277 4.833 0 50 JJAA COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2818371 PQDIKODPYRYUSO-UHFFFAOYSA-N 493.412 4.556 0 50 JJAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1 2852305 GSHRKWGAGHESFS-UHFFFAOYSA-N 469.364 4.532 0 50 JJAA CC(=O)Nc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)cc1 2862101 PZFCNHYHQQORNK-UHFFFAOYSA-N 494.602 4.720 0 50 JJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 2881708 UMWPMYXJRYZSHC-CYBMUJFWSA-N 459.793 4.513 0 50 JJAA O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCc1ccc(F)cc1 8592351 PZTUGKDISDAKNI-UHFFFAOYSA-N 473.982 4.707 0 50 JJAA Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1 9333738 VSZWKUSRBMQFHG-QFIPXVFZSA-N 488.613 4.675 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@@H]2C(=O)Nc1ccc2sc(C)nc2c1 11872624 FKVYZDRRWCAHFY-LJQANCHMSA-N 481.618 4.871 0 50 JJAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3)N(CCOC)Cc3ccccn3)CC2)c1C 12242907 XGOVSWMNPHYVGB-SSEXGKCCSA-N 489.708 4.887 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)CCc4scnc4C)c(C)o3)cc2)o1 14987127 KKSDGMLQHNACEU-UHFFFAOYSA-N 494.573 4.656 0 50 JJAA COc1ccc(CCN(C)Cc2ccc(C(=O)N[C@H](C)c3cccc4ccccc34)c(=O)[nH]2)cc1OC 20992993 ITFXZADGEOIALO-HXUWFJFHSA-N 499.611 4.711 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 135694680 KXBLFULCECQWAW-YTFSRNRJSA-N 493.357 4.817 0 50 JJAA CCc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccccc2Cl)cc1 239402523 QTJBTYXBPTWHGP-YGPVHKFASA-N 460.961 4.560 0 50 JJAA O=C(c1ccc(N2CCCCS2(=O)=O)cc1Cl)N1CCCC[C@H]1c1nc2ccccc2[nH]1 253413837 VURJDEGITYTHNH-NRFANRHFSA-N 472.998 4.514 0 50 JJAA Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O 263615543 CXOWNQZYQONLIL-UHFFFAOYSA-N 488.519 4.593 0 50 JJAA COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 1848349752 YSTSHUWHIDBZAK-UHFFFAOYSA-N 453.850 4.578 0 50 JJAA O=S(=O)(c1cccc2ccncc12)N1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1 1875342603 ZMYYTWLUYKKMSS-SANMLTNESA-N 478.017 4.984 0 50 JJAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc(C(=O)OC)cc3)cc2oc1=O 1118376 UVCKEORDIQYQOD-UHFFFAOYSA-N 458.894 4.616 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)C[C@@H](c4ccc(OC(C)C)cc4)C3=O)cc2)cc1 1164143 HLYNXUYJQCFMLC-DEOSSOPVSA-N 478.570 4.630 0 50 JJAA COC(=O)c1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2667194 ZKHQDNKSQYOJJR-IBGZPJMESA-N 475.825 4.881 0 50 JJAA COC(=O)c1c(NC(=S)NCCc2ccc(OC)c(OC)c2)sc2c1CCCCCC2 2856200 OQATWSXBGOWMOO-UHFFFAOYSA-N 462.637 4.740 0 50 JJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 2951975 WIGMUVMOIDXYNC-INIZCTEOSA-N 476.813 4.994 0 50 JJAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1 11880466 WJNMTVABAKEAQT-UHFFFAOYSA-N 477.483 4.776 0 50 JJAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cccs1 12243925 SHMJFJPKUHUNPM-OAHLLOKOSA-N 468.526 4.549 0 50 JJAA O=C(COc1ccc2ccccc2c1)N[C@H]1CCCC[C@H]1NC(=O)COc1ccc2ccccc2c1 12360510 VRUAHYDFPUPQSF-HNRBIFIRSA-N 482.580 4.994 0 50 JJAA O=C(NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1)c1ccncc1 12452452 GXIUDTSZYNXHEP-UHFFFAOYSA-N 499.518 4.782 0 50 JJAA C/C(=C\c1ccccc1)CN1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 14532989 HFKAEOJSVMWTOO-LTGZKZEYSA-N 483.641 4.780 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)C1CCC1)c(C(=O)OC)n2CCc1ccccn1 14540633 IVNDSDXYNZSCRN-HAVNEIBRSA-N 461.566 4.577 0 50 JJAA O=S(=O)(c1ccccc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 14986898 IOZYFWXRKVZITB-QFIPXVFZSA-N 457.617 4.740 0 50 JJAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 15072581 LGUNDIMGTDPOOL-SPUUMBSKSA-N 499.659 4.760 0 50 JJAA COc1cccc(C(=O)N(Cc2ccco2)Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)c1 19745473 QCEZOVXMIFJUIH-UHFFFAOYSA-N 475.545 4.762 0 50 JJAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 22792123 DWFVYKKSQBKBJI-XMMPIXPASA-N 493.529 4.745 0 50 JJAA CC(C)(C)OC(=O)NCCCC[C@@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21 74921888 CQPCXWDXTZJRSX-SFHVURJKSA-N 454.567 4.581 0 50 JJAA in-vitro O=C1c2cccc3cccc(c23)C(=O)C1CC1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 110107306 NRDXGIXPDDIBRK-OAQYLSRUSA-N 461.533 4.516 0 50 JJAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCCc1nnc2ccccn12 252527431 COCWERBAWZSVCB-UHFFFAOYSA-N 450.955 4.701 0 50 JJAA O=C(C[C@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253412915 SLPZAOOLDLYCBX-GOSISDBHSA-N 459.498 4.999 0 50 JJAA biogenic Cc1ccc(-c2nn3ccn(Cc4nc(-c5ccccc5Cl)oc4C)c(=O)c3c2CO)cc1 263618903 WBQFBLHBGZTIEA-UHFFFAOYSA-N 460.921 4.629 0 50 JJAA COc1ccnc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302619 YXYGRKUATZAINI-QHCPKHFHSA-N 463.409 4.595 0 50 JJAA CCOC(=O)c1cc(COC)cc(S(=O)(=O)N2CCC(CC)(c3ccc(Cl)cc3)CC2)c1 1875343212 FZGXWMIXYZPHSW-UHFFFAOYSA-N 480.026 4.796 0 50 JJAA CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc4c(c3)C[C@H](N)CCC4)c2)c1C(F)(F)F 1875352420 GTLVRHCXRPKOBC-GOSISDBHSA-N 486.494 4.526 0 50 JJAA CC(C)C[C@H](Cc1ccn(C(C)C)n1)C(=O)Nc1cc(Br)ccc1C1=NCCO1 2325824189 SLRKMYYSUFXYCF-MRXNPFEDSA-N 461.404 4.847 0 50 JJAA COC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc(C(=O)Nc2ccccc2OC)c1C 1115200 ACWBBMFNJOQSKR-HNNXBMFYSA-N 468.531 4.510 0 50 JJAA COc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1198061 RTBGIZLGFGVYFR-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1 3142389 PNHVUNOZHFJBAF-KRWDZBQOSA-N 460.814 4.725 0 50 JJAA CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 9614266 JWBMIXKCPRJVDA-KRWDZBQOSA-N 494.544 4.769 0 50 JJAA CCOc1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)ccc1OC 14994175 QQPVUVRKKYEDIE-UHFFFAOYSA-N 492.616 4.950 0 50 JJAA COC(=O)c1cc(C)sc1NC(=S)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 18024780 GQWHUCRDUFHUCX-UHFFFAOYSA-N 475.617 4.761 0 50 JJAA CCCc1cc(CN(C)C(=O)c2cc(NC(C)=O)c3c(c2)nc(-c2ccccc2F)n3CC)n[nH]1 20911380 FJTWLSFABDBALE-UHFFFAOYSA-N 476.556 4.769 0 50 JJAA Cc1ccc(N[C@@H]2C[C@@H](C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(C)cc32)cc1 22033738 NFZNAVOQMKVGDN-NTKDMRAZSA-N 453.542 4.878 0 50 JJAA Cc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 100755344 QUUZXBPGUMCVEI-VWPQPMDRSA-N 471.948 4.752 0 50 JJAA O=C1c2ccc(Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)cc2C(=O)N1c1ccccc1 239038399 DCBWLAXOGXAEBO-WAJMBDEPSA-N 476.488 4.591 0 50 JJAA Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)oc2c(Cl)cccc12 303095527 FORCEIVKRQFYMJ-UHFFFAOYSA-N 461.743 4.755 0 50 JJAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)O)C[C@H]1C)C2=O 1857526376 CYDXANRJZQAAAD-RYZVSIALSA-N 496.899 4.633 0 50 JJAA COc1ccc2[nH]cc(-c3nc(-c4ccc(O)c(OC)c4)c(-c4oc(C)cc(=O)c4O)[nH]3)c2c1 1857526572 MNSLFZKPOZVLDG-UHFFFAOYSA-N 459.458 4.582 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1Br 636465 TYZGCQWTEUFCQB-UHFFFAOYSA-N 466.360 4.879 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 1194111 DBSRHMVTLRPNCN-ZKKFKWFVSA-N 450.321 4.537 0 50 JJAA Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)c(C)c1 1196408 FKNYHRWVENRZHH-UHFFFAOYSA-N 455.605 4.772 0 50 JJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1218845 ZRKUWEMBGFRSON-QGZVFWFLSA-N 460.814 4.806 0 50 JJAA CCc1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1219194 QTFAICRCKORVIQ-UHFFFAOYSA-N 473.392 4.846 0 50 JJAA C[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@H]12 4097808 MBYLRWSUZLFUTO-PQNVQGKDSA-N 498.660 4.745 0 50 JJAA biogenic,in-vitro C[C@H](NC(=O)c1ccc(N2CCC(N(CCO)Cc3ccccc3)CC2)cc1)c1ccccc1 12513073 VVSBBZRGOXNIPI-QHCPKHFHSA-N 457.618 4.641 0 50 JJAA COc1ccc(CCN[C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)cc1OC 14992749 FKSSFFHJCXJUBU-FQEVSTJZSA-N 481.662 4.745 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2ccc(Br)cc2)cc1OC 16115845 YDMVRUPSTOMERS-SFQUDFHCSA-N 487.375 4.937 0 50 JJAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCC(OCc5ccccc5)CC4)C3)nc(C)c2c1 20272078 GOWFUPPJYYAYIS-HSZRJFAPSA-N 488.632 4.761 0 50 JJAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230097413 MWHNCJZHYQZQHH-YCAMKHIRSA-N 454.913 4.738 0 50 JJAA O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 1248703720 FSKSZHRSWMPXOS-RBBKRZOGSA-N 454.578 4.774 0 50 JJAA O=C(NC1CCCC1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647455 NCWWZKXUFBKWLS-HZPDHXFCSA-N 457.294 4.978 0 50 JJAA Cc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 657541 FJRSKVIKDUPJCS-UHFFFAOYSA-N 478.508 4.681 0 50 JJAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cccc3ccccc23)cc1 949155 LHTYZECLDHMTJC-SANMLTNESA-N 472.566 4.603 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 1150309 OPNCNGLPEKYXGG-UHFFFAOYSA-N 487.386 4.604 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4284378 IHZFLORRBDPBPS-SBUREZEXSA-N 480.561 4.768 0 50 JJAA Cc1ccccc1N1CCN(C2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1 11880903 QIDUKDWQVJEYKA-UHFFFAOYSA-N 482.672 4.645 0 50 JJAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCC[C@@H](c4[nH]ncc4Cc4ccccc4)C3)c2)n1 11912020 XVYMZSZPDUUFQP-RUZDIDTESA-N 453.590 4.882 0 50 JJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)Cc1c(C)noc1C)C2 11982484 AEAQJPKIOGNKHY-UHFFFAOYSA-N 456.926 4.593 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3cccc(F)c3F)CC2)N(C)C(=O)c2ccco2)c1 12130533 UUNJNLSEIYATLK-HSZRJFAPSA-N 482.527 4.802 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@H](C)CCc3ccccc3)cnc21 14541335 SVTZOAKGHDLALS-GOSISDBHSA-N 490.560 4.748 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 15746585 RCNGLQIRQLQASA-ZIAGYGMSSA-N 464.337 4.570 0 50 JJAA COc1ccc(Br)cc1CN(C)[C@H](c1ccccc1)c1nnnn1-c1ccccc1C 22077869 PRVCJFXWAROQNR-HSZRJFAPSA-N 478.394 4.963 0 50 JJAA Cc1cc(Br)c(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1C 225539683 DBXHWLXKGCOVRK-UHFFFAOYSA-N 457.821 4.539 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239331200 KHEOTEULUYFYBH-HSYCXUBXSA-N 459.373 4.544 0 50 JJAA Fc1ccc(N2CCN(c3ccc(-c4noc([C@@H]5[C@@H]6Cc7ccccc7[C@H]65)n4)cn3)CC2)cc1 904639541 AIVYQTQXZPHURA-QLBJFCOMSA-N 453.521 4.651 0 50 JJAA O=C([C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@@H](c2ccc(F)cc2)CC1 1875334491 PQHJUZBTGLXMFR-VEDVITAVSA-N 456.558 4.652 0 50 JJAA C[C@H](C(=O)NCc1ccccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1119660 LSJISUOKXZQSTR-QGZVFWFLSA-N 458.967 4.603 0 50 JJAA CCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(I)cc1 2817422 CDEGGYDUOSCHBY-AQTBWJFISA-N 482.749 4.632 0 50 JJAA COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCCC3)cc2)sc2c1CCCCC2 2858325 OSTFJHQLQASQLW-UHFFFAOYSA-N 457.621 4.849 0 50 JJAA CCc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2978612 GNGXVYBHJOSBRT-UHFFFAOYSA-N 468.644 4.661 0 50 JJAA CCOc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)cc1 8834412 IPZJDGVWRAWZEC-UHFFFAOYSA-N 490.537 4.847 0 50 JJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccc(OC)c(O)c2)CC1 12026462 CROFUVFNPGOEGE-UHFFFAOYSA-N 451.485 4.808 0 50 JJAA COc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)c(OC)c1 12034359 APTAOSPBOZKDQR-GCJKJVERSA-N 462.512 4.736 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3ccccc3C(F)(F)F)CC2)O1)C1CCCCC1 12098693 CTNICSFFXLOIID-SFHVURJKSA-N 452.517 4.556 0 50 JJAA Cc1nn(C)c(Cl)c1CN1CCC2(CC1)C[C@H]2C(=O)NCC1(c2ccccc2)CCCC1 12204896 POPOVZBWAJLNSS-QFIPXVFZSA-N 455.046 4.612 0 50 JJAA COc1ccccc1CN1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 12454305 DQGBLJYKPPNUJE-XMMPIXPASA-N 478.662 4.986 0 50 JJAA CCOc1ccc(CNc2cc(C(=O)N[C@@H](C)c3ccccc3)cc(S(=O)(=O)NC(C)C)c2)cc1 14541854 GDLBVPPHAHIXLR-FQEVSTJZSA-N 495.645 4.875 0 50 JJAA CN(Cc1cccc(OCCNC(=O)[C@H]2CCOC(C)(C)C2)c1)Cc1cccc2cccnc12 14975966 SDYQUDGZJARTDS-QHCPKHFHSA-N 461.606 4.567 0 50 JJAA O=C(NCc1nc2ccccc2s1)c1cc2cc(C3(O)CCN(Cc4cccnc4)CC3)ccc2o1 14992837 YLRJSKJJQSQKNI-UHFFFAOYSA-N 498.608 4.851 0 50 JJAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCc6ccccc6C5)C4=O)cc3)sc2c1 19890039 QHWOWPYRSHDNQC-QHCPKHFHSA-N 453.567 4.962 0 50 JJAA Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1 94568744 FNYGWXSATBUBER-SANMLTNESA-N 462.569 4.862 0 50 JJAA in-vitro O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 101319575 JTXHUXXTSHKQPL-WBYKHBECSA-N 481.504 4.661 0 50 JJAA COc1ccc([C@@H]([C@@H]2C(=O)N(c3ccccc3)N=C2C)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1 245324915 CITQZOIPEFZMOC-GPOLMCQNSA-N 466.541 4.857 0 50 JJAA CCCc1c(C(=O)N2CC[C@H](Oc3cccc(F)c3)C2)nnn1-c1ccc(C(C)(C)C)cc1 1462252790 ZQQTVPKXWTUWTA-QFIPXVFZSA-N 450.558 4.950 0 50 JJAA CC1(C)CN(c2nc(Cl)ncc2C2CC2)CC[C@@H]1NC(=O)[C@@H]1CC12CCC(F)(F)CC2 1875336918 PBIVRYRJANETDT-IRXDYDNUSA-N 452.977 4.944 0 50 JJAA Cn1nc(-c2ccccc2)cc1S(=O)(=O)N1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21 1875354926 TYGNWIQHWMQGMT-UHFFFAOYSA-N 490.560 4.620 0 50 JJAA O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12 2325853484 QTIRSHLERZTBRW-UHFFFAOYSA-N 498.546 4.945 0 50 JJAA COCC[C@H](Cc1cccc(Br)c1)C(=O)N[C@@H](C(=O)O)c1cccc(-c2ccncc2)c1 2325876122 LBKSEAFTZQQAPW-FYYLOGMGSA-N 497.389 4.648 0 50 JJAA CC[C@@H](c1nc2ccccc2c(=O)n1-c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O 1131969 OFKQOWQAQUNUBI-FQEVSTJZSA-N 466.522 4.743 0 50 JJAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1 1148251 GTNPSGSAXKGAEX-UHFFFAOYSA-N 456.589 4.676 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1F 1161108 IHDXEEVNEMNYPI-UHFFFAOYSA-N 487.366 4.689 0 50 JJAA O=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1Cc1ccccc1 9007915 JLIGOVSZXRANPV-MDWZMJQESA-N 480.305 4.925 0 50 JJAA Cc1ccc(CCC(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1 11840693 RAISBDAJAYXNQD-JOCHJYFZSA-N 458.524 4.892 0 50 JJAA COc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3sc(C)nc3c2)c1OC 11909816 WDSMAIUJADOFCT-IBGZPJMESA-N 451.592 4.863 0 50 JJAA CCOC(=O)N1CCN(c2nc3cc4c(cc3cc2CNCCc2c[nH]c3ccccc23)CCC4)CC1 14985756 QMPQSOPXSQIHNY-UHFFFAOYSA-N 497.643 4.816 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 15072121 NMCFVIMQBSLIGV-QLWPUQSHSA-N 453.586 4.717 0 50 JJAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCc1ccccc1 16361501 RSQUVWHKGRJAMK-SANMLTNESA-N 471.557 4.609 0 50 JJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Cl)c2OC)CC1 16426025 DORWYOGBCBUSPW-UHFFFAOYSA-N 470.784 4.966 0 50 JJAA COc1cc(Br)c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC 16662607 KKRFUYOMCWLIAM-UHFFFAOYSA-N 459.306 4.807 0 50 JJAA C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C21)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C 36413945 YNKJSQIXVXWFBK-SLGDLKFASA-N 488.709 4.811 0 50 JJAA biogenic,in-vitro CN(Cc1cccc2ncccc12)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 55042593 IESCLZAIPCXTNK-UHFFFAOYSA-N 453.999 4.575 0 50 JJAA O=C1[C@H]2[C@@H](c3ccc(F)c(Br)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 230036890 BKCRHPMTXGBVNX-PWRODBHTSA-N 485.284 4.778 0 50 JJAA O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 239038855 FBSFKSOLCPNMLO-FNWGZNAISA-N 454.309 4.770 0 50 JJAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@H]2C[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1 257357284 NBADGTKVATTZGH-KEOGWAHSSA-N 468.640 4.684 0 50 JJAA CN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 299776056 KCZJZPABPUAPSD-AREMUKBSSA-N 492.689 4.642 0 50 JJAA NC(=O)[C@@H](OC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1ccc(F)cc1 821714084 GDKHSGPIEUYYPS-QFIPXVFZSA-N 483.952 4.739 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1F 915653435 SPFHSFJIAPYUFK-UHFFFAOYSA-N 482.559 4.913 0 50 JJAA O=C1[C@H](Nc2ncnc3sc(-c4ccccc4)cc23)CN1c1ccc(Br)cc1 1875388008 JLJYCARYXDKUGG-QGZVFWFLSA-N 451.349 4.948 0 50 JJAA COC(=O)C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861110 GBPOKWRHJUAQHO-SANMLTNESA-N 491.551 4.576 0 50 JJAA COc1ccc(C(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1COc1ccc(Cl)c(C)c1 652898 QTSHPBRIGGJKEN-HXUWFJFHSA-N 456.848 4.709 0 50 JJAA CCOc1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 840159 FEEAHSOWVXBACO-UHFFFAOYSA-N 452.576 4.921 0 50 JJAA COc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1C 1049526 ALBANNXBTIDKOU-IBGZPJMESA-N 460.397 4.506 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)o1 1152247 AABNDYXPHKRWIQ-UHFFFAOYSA-N 459.955 4.920 0 50 JJAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1 2224453 PCXTYJPBSPKZOT-UHFFFAOYSA-N 477.036 4.905 0 50 JJAA COC(=O)c1ccc(CN2CC[C@H]3[C@H](CCCN3C(=O)c3ccc(-c4ccco4)cc3)C2)cc1 12190425 ZEWDRQRZTJNTMT-RPBOFIJWSA-N 458.558 4.860 0 50 JJAA CN(C)CCOc1cccc(CN(Cc2ccccn2)C(=O)c2ccc(C(F)(F)F)cc2)c1 12247409 FMYIERZEUIXBKR-UHFFFAOYSA-N 457.496 4.883 0 50 JJAA Cc1ccccc1-c1ccccc1C(=O)N1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 14743987 XUYNYOUDEVZWIQ-UHFFFAOYSA-N 478.596 4.807 0 50 JJAA COc1ccc(-c2ccc(C(=O)N3CCC[C@@H]4CN(C(=O)c5cccc(F)c5)CC[C@@H]43)o2)cc1 14985925 GLYBZHFODLJNKH-OFNKIYASSA-N 462.521 4.861 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)N(C)C(=O)c2ccco2)c1 15069464 CUXAXJHBGHRKAD-HHHXNRCGSA-N 489.616 4.842 0 50 JJAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 16474169 HGRPSSFUQGBUBW-UHFFFAOYSA-N 477.586 4.802 0 50 JJAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 33814627 KLGOINJHXXZLGI-IBGZPJMESA-N 459.662 4.938 0 50 JJAA O=C1c2ccccc2C(=O)N1c1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccccc1)N2 100906449 PMWXFZGUERBJSN-NRFANRHFSA-N 453.889 4.788 0 50 JJAA COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 137589754 VNERRIBWWMXGQO-BHDDXSALSA-N 497.320 4.648 0 50 JJAA COc1cc(OC)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC 263586356 SWUMHEUQMMGUOL-QGZVFWFLSA-N 468.889 4.743 0 50 JJAA biogenic O=C(O)CC[C@H]1CN(Cc2ccc3ccccc3c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 299756503 DEWZCROFYPBZRL-AHKZPQOWSA-N 475.608 4.856 0 50 JJAA Cc1ccnc(-n2c(S[C@H](C)C(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1 915655131 ZJUDXYCPJCPDIV-OAHLLOKOSA-N 473.583 4.818 0 50 JJAA O[C@H](CNC1CCN(c2ccc(F)cc2)CC1)COC(c1ccc(F)cc1)c1ccc(F)cc1 1875255612 YMRXXCILPHNHGP-AREMUKBSSA-N 470.535 4.829 0 50 JJAA COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325708514 NBVVRBLGVCEJQX-UHFFFAOYSA-N 498.539 4.643 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C(C)C)cc2)cc1 656438 LLDNMFVJAFAKOE-UHFFFAOYSA-N 491.657 4.663 0 50 JJAA CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 1069497 WXHQOFUVNDONAC-UHFFFAOYSA-N 473.023 4.975 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(F)cc2)cc1 1111074 JBJHSNNPUWGONN-UHFFFAOYSA-N 482.455 4.687 0 50 JJAA O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccc(F)cc3)=NN12 8798557 RVDMYAATBGLXGP-NFBKMPQASA-N 464.294 4.937 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)cc1 12056966 IKQCNUXRHBOYKO-JOCHJYFZSA-N 493.625 4.969 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)(Cc2ccccc2)N1 12149216 HOSMHEWRKOMBCF-HKBQPEDESA-N 496.651 4.833 0 50 JJAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)C1 12438047 IYIKRDISMYVALH-VWLOTQADSA-N 451.954 4.758 0 50 JJAA Cc1cc(-c2ccc(OCC(=O)N[C@H](C)c3ccco3)c(CN3CCOCC3)c2)c2ccccc2n1 14990682 WHOGXXDLMNOHNQ-OAQYLSRUSA-N 485.584 4.892 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Br)o1 19912413 LDJWFNVJHCZNAV-LBPRGKRZSA-N 489.581 4.594 0 50 JJAA Cc1ccccc1-n1c(/C=C2/C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O 32617983 MEQMMMXCBDGGMN-QGOAFFKASA-N 458.315 4.949 0 50 JJAA CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1nc(-c2nnc(-c3ccccc3)o2)no1 1875351959 OHYZNWGQLIRMIZ-JOCHJYFZSA-N 453.502 4.996 0 50 JJAA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1 1111673 KWSMSJWGPFUOGQ-JOCHJYFZSA-N 470.558 4.599 0 50 JJAA aggregator CCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2CC)cc1 1114621 AVJBMBITHXSFLW-UHFFFAOYSA-N 473.986 4.706 0 50 JJAA C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 2883056 ABSBHKFQJKFWLY-SNVBAGLBSA-N 455.285 4.805 0 50 JJAA O=C(COC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2942692 TVNOPUPNFVVPJF-WOJBJXKFSA-N 475.324 4.728 0 50 JJAA CC(C)N(Cc1ccccc1)C(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O 8610796 XHFSVBLCCWMXFQ-UHFFFAOYSA-N 464.569 4.837 0 50 JJAA CCCCc1nc(CN2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)c[nH]1 11789612 OECUAJKNRNEYMX-NDEPHWFRSA-N 495.643 4.579 0 50 JJAA CC(C)NS(=O)(=O)c1cc(NCc2cccc(Cl)c2)cc(C(=O)NC2Cc3ccccc3C2)c1 14746615 DHTWEGWQSAAYGC-UHFFFAOYSA-N 498.048 4.536 0 50 JJAA COCc1c(C(=O)NC[C@H](C)c2ccccc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 14973286 OLPMQCFESXDMPJ-INIZCTEOSA-N 461.591 4.688 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(F)c(F)c2)C4)cs1 14988263 FINUADFHLJLHCB-IUODEOHRSA-N 472.586 4.758 0 50 JJAA Cc1ccc(CCC(=O)N(Cc2cc3cccc(C)c3nc2N2CCC(O)CC2)C2CC2)cc1 15069542 ZSVIFTHCHMJCLC-UHFFFAOYSA-N 457.618 4.937 0 50 JJAA O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)c(F)c1 64061459 HWHHGXOTGQNSHU-QPPBQGQZSA-N 496.558 4.803 0 50 JJAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ccccn3)C[C@H]12 247991090 ARWGEKUQFRNFNU-OZXSUGGESA-N 491.517 4.761 0 50 JJAA Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)c3c4c(nn3C)CCCC4)c(C)o2)c(C)o1 299801749 XKTDYPHLFYBYDD-UHFFFAOYSA-N 487.560 4.654 0 50 JJAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3C)CC2=O)cc1 334161589 COAYLRIIHFJOPU-JTHBVZDNSA-N 485.584 4.704 0 50 JJAA CC(C)(C)OC(=O)N1CC(N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2C[C@@H](C(=O)O)C2)C1 685949131 JZKBXHMZBGGIJB-HDICACEKSA-N 492.572 4.720 0 50 JJAA Cc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@H]2c2cccs2)cc1 918762321 XXSIJODSPMSXCU-DHLKQENFSA-N 476.598 4.986 0 50 JJAA COc1cc(C(=O)N[C@H]2CC[C@@H](N(C)C(=O)c3cnc4sccc4c3)CC2)ccc1Cl 1875326291 OVKQYVCYGRVALY-HDICACEKSA-N 457.983 4.772 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@@H]3C[C@@]3(C)c3ccc(F)c(F)c3)cc2C1 1875327169 SPEGYNBSYFSREZ-YCEDGAFSSA-N 472.536 4.594 0 50 JJAA O=C1CCN(CC2SCCS2)C(=O)N1CC1(Sc2ccc(Br)cc2)CC1 1875346267 YEPHFLAFOMREHK-UHFFFAOYSA-N 473.483 4.534 0 50 JJAA Cc1ccc(SCc2nc(-c3ccc(=O)n(-c4ccc(F)cc4)n3)n(C3CSC3)n2)cc1C 1875348353 OJUNIHPIKYLZDF-UHFFFAOYSA-N 479.606 4.827 0 50 JJAA O=C(N[C@@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1 2325861473 RESQCBHEFARZLX-SANMLTNESA-N 483.959 4.658 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2c(O)ccc3ccccc23)cc(OCC)c1OCC 678862 ZPBMNPCDUBKACW-UHFFFAOYSA-N 454.548 4.868 0 50 JJAA CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(-c4nc5c6cnn(C)c6ncn5n4)cc3N2)cc1 2802524 VPIXGGXZBKSGKH-WMZOPIPTSA-N 481.486 4.658 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 11996991 DQQSJLOEKQKCGF-MHZLTWQESA-N 494.595 4.972 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cnn(-c4ccc(F)cc4)c2)CC3)cc1Cl 12020071 QJYDYWIICMXZOM-OAQYLSRUSA-N 468.960 4.914 0 50 JJAA COCCC(=O)Nc1cc(C(=O)N(C)[C@@H](C)c2nc(C)cs2)cc2nc(-c3ccccc3)n(C)c12 12152573 IAFNNWUIKNKCEP-KRWDZBQOSA-N 491.617 4.813 0 50 JJAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3ccccc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12207065 HOGHEDRCSMNOSS-FYBSXPHGSA-N 466.581 4.776 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)n2C)cc1 13880877 IMMBVFVKVHSWQW-UHFFFAOYSA-N 465.604 4.577 0 50 JJAA CCC(CC)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 14539103 DSBXVEJTVYWPLH-JOCHJYFZSA-N 478.593 4.837 0 50 JJAA O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2F)CC1 20028639 RPFFSJKIBUYVDT-UHFFFAOYSA-N 483.469 4.512 0 50 JJAA COc1cc(OC)cc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cccc(C)c4nc3Cl)C2)c1 170615216 HLWMAMJTFPXFKF-NRFANRHFSA-N 481.936 4.756 0 50 JJAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(Cc3ccccc3)C[C@H]12 230156910 BEGNDCGQVPUYOS-XCZPVHLTSA-N 471.004 4.996 0 50 JJAA CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(-c2nc(Cc3cnc(C4CC4)o3)no2)c1 2325850202 OXMQNROHNINPCH-UHFFFAOYSA-N 470.938 4.671 0 50 JJAA C[C@@H]1CN(c2cccc3cnccc23)CCN1C(=O)C(=O)Nc1nc(C(C)(C)c2ccccc2)cs1 2325873897 XZPAFOSJYORVLR-LJQANCHMSA-N 499.640 4.693 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 795614 ATWYHVTYQJNYBC-QHCPKHFHSA-N 459.531 4.710 0 50 JJAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCOCC1 837011 AKXIYLHDIPFBCU-UHFFFAOYSA-N 473.765 4.971 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)Cc2ccccc2)cc1C 1062962 QQFCKUCMQHBFNA-UHFFFAOYSA-N 470.616 4.555 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O)c1ccc(F)cc1 1153337 OWIDTNKNBKIEKC-UHFFFAOYSA-N 472.255 4.973 0 50 JJAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)c5ccccc5)nnc23)CCC4)cc1 1177404 YFXXQOQCSYBKOS-UHFFFAOYSA-N 472.595 4.867 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@H](N(C(=O)c3ccco3)c3ccc(OCCC)cc3)C2=O)cc1 8763720 ZNQFHBJZJVSAPN-QHCPKHFHSA-N 476.529 4.836 0 50 JJAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@@H](C)Cc3ccsc3)c21 11785259 BWFWWVJCPDXNHY-INIZCTEOSA-N 482.631 4.588 0 50 JJAA CC[C@H](C)[C@@H](NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 11865477 DPIMMPIMQIETGR-WHEQGISXSA-N 453.535 4.583 0 50 JJAA biogenic CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12151075 MRNGFRSEWTWCCB-HSZRJFAPSA-N 494.636 4.725 0 50 JJAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1nc3ccccc3s1)C2 14748579 LBMKHNKHVLQZSP-GOSISDBHSA-N 451.640 4.518 0 50 JJAA COc1cc(-c2ncc(C(F)(F)F)cc2Cl)cc2c1OCCN(C1CCN(C(C)=O)CC1)C2 14879782 SRWMHCSPLTWYAW-UHFFFAOYSA-N 483.918 4.635 0 50 JJAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4sc(C)nc4C)c(C)o3)c2)cc1 14994381 UWRBZAMLQNTVKV-UHFFFAOYSA-N 490.585 4.979 0 50 JJAA Cc1cc(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1Br 225542709 XHCDHQIBKDBPIO-UHFFFAOYSA-N 457.821 4.539 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239309045 HEAXYHCSOUGUJE-XYNCURNNSA-N 453.325 4.803 0 50 JJAA CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2n1C)N1Cc2ccccc2C1=O 252499018 RTTXWCSAOCCETA-AHWVRZQESA-N 466.585 4.654 0 50 JJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(Cl)c(C(N)=O)c1)OCCO3 410339123 WRCJAWSSCKGPKM-CQSZACIVSA-N 455.942 4.631 0 50 JJAA COc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)c(C(C)(C)C)c1 1875256149 AHVORQIFNZGLOM-QGZVFWFLSA-N 476.495 4.675 0 50 JJAA O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1c(Cl)cc(Br)cc1Cl 1875357859 ZIYRVGAZMPPLRN-QGZVFWFLSA-N 475.191 4.921 0 50 JJAA O=C(c1cc(=O)c2cc(F)ccc2o1)N1CCN(c2ccc(Br)cc2C(F)(F)F)CC1 2325708498 ULXOFMZSZYQKHJ-UHFFFAOYSA-N 499.258 4.676 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(Cc3nc(C4CC4)no3)cc2)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 2325852626 MVNSDPSQNIUVPU-SZPZYZBQSA-N 482.540 4.554 0 50 JJAA Cc1nc2ccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)cc2s1 2325870934 VHTSMUYONYULIQ-UHFFFAOYSA-N 474.745 4.668 0 50 JJAA COc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1 2325875796 CBAXWASIDZJEEA-HXUWFJFHSA-N 466.342 4.768 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 797755 RVXKPLIBAQSWBY-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA C[C@H](NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@@H](C)c3ccccc3)cccc12)c1ccccc1 1089974 RLHPNFPFPPWBAZ-PMACEKPBSA-N 494.638 4.919 0 50 JJAA COc1ccccc1CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 1142907 YLGHWKNIKBYWBL-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(OC)cc1Br 1173390 MCDRHYCIOSOPNY-UHFFFAOYSA-N 476.392 4.857 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2cc(C)cc(C)c2)cc1OC 1189872 UBXHLZWLJVZPRH-UHFFFAOYSA-N 482.602 4.771 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1218815 SOUGLZWFUVZGFX-INIZCTEOSA-N 497.231 4.770 0 50 JJAA COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2cccnc2)cc1Br 1978483 YDPCOLKAGOGNKE-UHFFFAOYSA-N 452.260 4.845 0 50 JJAA CCOC(=O)c1c(CNCc2ccccc2)n(C)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12 2017688 BXVQTRCDGPHXKV-UHFFFAOYSA-N 492.597 4.721 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCC(=O)c1ccccc1)C2 11790586 QZYCTBUCPXBCRJ-UHFFFAOYSA-N 487.625 4.590 0 50 JJAA Cc1ccc2[nH]c([C@H](C)NC(=O)c3cn(C4CCCCC4)cc(C(=O)NC(C)(C)C)c3=O)nc2c1 11841814 QREVIHRQJPBNSF-KRWDZBQOSA-N 477.609 4.558 0 50 JJAA O=C(NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1)C1CCC1 12726542 PJYRPLGQATXNSA-UHFFFAOYSA-N 476.524 4.874 0 50 JJAA c1ccc(-n2cc(CNCCCn3ncc4ccccc43)c(-c3ccc4c(c3)OCO4)n2)cc1 12837050 YUVTZSPKMLPWSU-UHFFFAOYSA-N 451.530 4.798 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1OC 13616268 MBMCTHRJTSVSOJ-SVBPBHIXSA-N 498.539 4.525 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc(OCC)c1OCC 13946284 QHFNQZMNXHKIEG-UHFFFAOYSA-N 471.623 5.000 0 50 JJAA C[C@@H](NC(=O)/C=C/c1ccccc1Cl)c1nnc(SCCOc2ccc(F)cc2)n1C 14952804 LUKYRRNIGXZPEZ-CUXKMMBLSA-N 460.962 4.669 0 50 JJAA CCc1onc(C)c1[C@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 33086811 VDYSHCNKJFIYDK-OAHLLOKOSA-N 459.428 4.844 0 50 JJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccc(C)cc3)C2)c1 241644274 PPPSKBZVCQACCS-XMMPIXPASA-N 497.642 4.605 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1 498051048 DNXLRHFJZXIHDW-UGKGYDQZSA-N 491.592 4.548 0 50 JJAA O=C(OCC(=O)N1CCC(OCc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1ccccc1 918831118 VXLUDTGWCNRFRP-UHFFFAOYSA-N 495.579 4.904 0 50 JJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3cccn3C)ccc2c1 1857526501 JSQMQTZYAMUEOJ-UHFFFAOYSA-N 456.498 4.721 0 50 JJAA CN(Cc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccccc2)C1=O)C(=O)c1cc2ccccc2o1 1875280246 INHBJCXJAYKMGO-XMMPIXPASA-N 496.567 4.628 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccccc1CNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 1875324708 JPSMTFSGEXHKFV-UHFFFAOYSA-N 488.613 4.546 0 50 JJAA COc1cccc2[nH]c(C(=O)N3CCC4(CC3)CC(NC(=O)c3ccc(Cl)s3)C4)cc12 1875325976 IZKRMTFLTFHRJT-UHFFFAOYSA-N 457.983 4.706 0 50 JJAA COc1c(Br)c(Br)c(OC)c(Br)c1Br 638922 HKFSRBRPQZBBFJ-UHFFFAOYSA-N 453.750 4.754 0 50 JJAA biogenic Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(F)cc2)c(NCc2ccc3c(c2)OCO3)o1 1052818 JECPHGMFWCPQLY-UHFFFAOYSA-N 466.490 4.963 0 50 JJAA COc1ccc(NS(=O)(=O)c2cc(C(=O)c3ccc(Br)cc3)ccc2C)cc1 1196278 NLWMKDPBJHKRSQ-UHFFFAOYSA-N 460.349 4.798 0 50 JJAA COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(OC)c1OCCOc1ccccc1C 2816841 VINBFERMCXTPQT-RCCKNPSSSA-N 459.498 4.815 0 50 JJAA Cc1ccc(CSCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 2931644 MTSOCMGINBBVGB-UHFFFAOYSA-N 468.644 4.624 0 50 JJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)COc1cc(C)c(Cl)c(C)c1 2994277 UVNQIBGYJHJOKL-UHFFFAOYSA-N 479.993 4.891 0 50 JJAA CCOC(=O)C[C@H](O)C[C@@H](O)/C=C/c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 4552400 ZVJXPFSQAFIMQI-GZDQNMDPSA-N 466.553 4.880 0 50 JJAA COc1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCc1ccccc1F 8425953 ZVRNUMOCUFVRBD-QRVIBDJDSA-N 460.530 4.800 0 50 JJAA CCOc1ccc(C2C(C(=O)OC)=CN(CCOC34CC5CC(CC(C5)C3)C4)C=C2C(=O)OC)cc1 8869823 YVGPYPORTRNSSM-UHFFFAOYSA-N 495.616 4.584 0 50 JJAA O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCCC1)c1ccccc1 9066259 QPZNATILBAIQIO-SANMLTNESA-N 469.585 4.683 0 50 JJAA Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)c(=O)n(-c2ccccc2)n1C 9303099 QTFNRGWFEYZBFV-QUCCMNQESA-N 496.493 4.594 0 50 JJAA Cc1cccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)n1 11910702 HTCUHAJJFSLVCI-XMMPIXPASA-N 463.651 4.681 0 50 JJAA CN(Cc1cc(-c2ccccc2)on1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 12196718 JJOGOSYDULLONZ-RUZDIDTESA-N 451.954 4.625 0 50 JJAA CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NC1CCCCC1 12558564 MHQPJUOYKDQVGI-UUOWRZLLSA-N 465.594 4.541 0 50 JJAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC3CCN(C(C)C)CC3)cnc2n1CCC(C)C 14534061 GPDYEWTZDOJHTD-UHFFFAOYSA-N 495.624 4.999 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccccc3OC)cc12 14750202 BXNPKUVYLLIBNI-FXAWDEMLSA-N 494.592 4.607 0 50 JJAA O=C1c2cccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2C(=O)N1Cc1ccsc1 14992172 RMLLXQSFOWVYOX-UHFFFAOYSA-N 485.531 4.885 0 50 JJAA CCC(CC)C(=O)NCCCOc1cccc(CN2CCN(c3cccc(C)c3C)CC2)c1 14995434 YEHKVGXLTOLQBE-UHFFFAOYSA-N 451.655 4.947 0 50 JJAA Cc1ncsc1CCCNC(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 20119006 PZBDIWGQYVQSOC-HSZRJFAPSA-N 453.583 4.665 0 50 JJAA O=C(NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 39952837 QRBAKCWBDLHBLR-VWLOTQADSA-N 488.540 4.685 0 50 JJAA in-vitro CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F 95080021 MIILDBHEJQLACD-ZJPIPACBSA-N 453.300 4.878 0 50 JJAA CCOC(=O)c1c(N2C(=O)C[C@H](Sc3nc4ccccc4s3)C2=O)sc2c1CCCC2 100616636 KUVYYSAOYKOZRV-INIZCTEOSA-N 472.613 4.838 0 50 JJAA CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(F)(F)F)nc2O)c2c[nH]c3ccccc23)cc1 826890204 JPYXYRUAIJVPNF-IBGZPJMESA-N 468.479 4.915 0 50 JJAA O=C(O)C[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 1875257520 PJAZWUGDAHWPQT-FGZHOGPDSA-N 450.922 4.533 0 50 JJAA CCc1cc(N2CCC(NC(=O)Nc3ccc(NC(=O)OCc4ccccc4)cc3)CC2)ncn1 1875323890 WCTJGCJQCGJTDO-UHFFFAOYSA-N 474.565 4.578 0 50 JJAA CC(=O)c1oc2ccccc2c1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2cnc3ccccc32)nc1 1875350877 DGIWHGXEVAMDMO-MRXNPFEDSA-N 468.469 4.553 0 50 JJAA CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)c(Cl)c1 1056804 FTBCVXFZRZLFHQ-UHFFFAOYSA-N 465.406 4.878 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 1076899 KSMGMJQFYDLAHP-GFCCVEGCSA-N 492.222 4.795 0 50 JJAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1cccs1)Nc1ccc(F)cc1 1077786 CPLMEDFUTJSTQE-IBGZPJMESA-N 457.527 4.557 0 50 JJAA Cc1cc(C)cc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3cc(C)cc(C)c3)cc2)c1 1206649 LNRBHYJEHXCXMF-CLJLJLNGSA-N 464.606 4.624 0 50 JJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC(C)C 1217858 AHMALSNAWPWMSB-VQHVLOKHSA-N 459.520 4.568 0 50 JJAA Cc1ccc(NC(=S)N(CCc2ccccc2)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 2757351 JVBPBRLTHJWZMH-XMMPIXPASA-N 457.599 4.877 0 50 JJAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4ccccc4c3)c3ccccc32)cc1OC 2858677 LHFQLPKZOZWVHS-LJAQVGFWSA-N 467.521 4.864 0 50 JJAA CN1C(=O)C[C@](CC(=O)N2CCC[C@H](c3ccccc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12207087 HOGHEDRCSMNOSS-QCDSWUKFSA-N 466.581 4.776 0 50 JJAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccc(C(F)(F)F)c1)CC2 14750560 ZOJHDECVWWDBIN-UHFFFAOYSA-N 489.538 4.541 0 50 JJAA COc1ccc(CN2CCC([C@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)c2ccccc12 14879520 RUBDMHJFLULVGS-SANMLTNESA-N 463.603 4.633 0 50 JJAA CN(C(=O)c1cnn2c1N[C@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F)C1CCCCC1 15745947 CLPQFMLNQNIEGC-QFBILLFUSA-N 450.461 4.677 0 50 JJAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c1 19800295 YUJQNGFYDLCQML-CYBMUJFWSA-N 485.618 4.763 0 50 JJAA C[C@@H](CNC(=O)c1cccs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55198076 VWHQTKSHVFCRHD-IBGZPJMESA-N 470.038 4.921 0 50 JJAA Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)n(C(C)(C)C)n1 195676386 YSYYNAJKNNCREM-UHFFFAOYSA-N 465.554 4.516 0 50 JJAA COc1ccc([C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1 253471275 OPFGQKVPCXTPJR-SFHVURJKSA-N 463.408 4.722 0 50 JJAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 675056 XHKHKXLERBKEBV-UHFFFAOYSA-N 450.969 4.600 0 50 JJAA CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 677035 AZVBHKJDMLRPBK-UHFFFAOYSA-N 450.560 4.579 0 50 JJAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(I)cc1 856524 OOHLFZYQOBQHSD-AWEZNQCLSA-N 492.260 4.752 0 50 JJAA COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cc1OC 865980 HKBGUOOMAFVVLN-BEFAXECRSA-N 464.419 4.952 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(OCc2ccccc2)cc1 1110693 HPLWRJNGMVCJKS-UHFFFAOYSA-N 479.385 4.977 0 50 JJAA COc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OC)c3)cc(C(=O)NC(C)(C)C)c2)c1 1175149 MUVMMIAESUNKPE-UHFFFAOYSA-N 475.545 4.737 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1OC 1213557 UROLSLRWSYCFDU-NQIIRXRSSA-N 474.483 4.533 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 2914953 XFXITXTXDJLJGI-OAQYLSRUSA-N 454.552 4.960 0 50 JJAA COc1ccc(C2(C(=O)NC[C@@H]3Cc4cc(-c5cnccn5)cc(Cl)c4O3)CCCC2)cc1 11812778 PALCVGWPGHNTJD-NRFANRHFSA-N 463.965 4.737 0 50 JJAA Cc1nonc1CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12022214 WTQOORRLBANUST-OAQYLSRUSA-N 499.017 4.872 0 50 JJAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)c3cn(Cc4cccc5ccccc45)nn3)c2)n1 12440825 BFOIZUSHWKJGSE-UHFFFAOYSA-N 450.546 4.554 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)o1 14747394 ZOYOREYGMYDMPW-IBGZPJMESA-N 489.645 4.771 0 50 JJAA COc1ccccc1C(=O)NCc1nc(-c2ccccc2NC(=O)CCOc2ccccc2)oc1C 14881096 BYZZXHORYNLGMA-UHFFFAOYSA-N 485.540 4.996 0 50 JJAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(C)cc3)CC2)N(C)C(=O)c2ccccn2)c1 14991703 HDDPILXILREPDM-NDEPHWFRSA-N 457.618 4.994 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1 15686102 ODAMJXLICPLISA-JOCHJYFZSA-N 477.611 4.647 0 50 JJAA CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 18222543 GFUYRAKVTGATGE-UHFFFAOYSA-N 457.559 4.867 0 50 JJAA Fc1ccc2cc(CNCc3ccon3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1 19112575 KLPLWXRTVPUZTJ-UHFFFAOYSA-N 451.933 4.632 0 50 JJAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)[C@@H](C)CC 19891969 VPCXYOVEVYFMNA-TZYAJKAJSA-N 468.594 4.602 0 50 JJAA O=C(c1cccc(Cn2cccn2)c1)N1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1 299765753 CNIUYJMEPCOYMB-VWLOTQADSA-N 455.562 4.610 0 50 JJAA CC(C)(C)[C@H](NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1nc(-c2ccccc2)no1 334161901 GWEGLDTZZPKDCT-OAQYLSRUSA-N 460.490 4.680 0 50 JJAA O=C1c2ccccc2N[C@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)N1Cc1ccccc1 888095739 DMCARPYSUHYEQZ-SANMLTNESA-N 477.992 4.818 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCc2ccccc2F)c1 1875258575 SFOYVXLQUBNXTC-DEOSSOPVSA-N 461.493 4.680 0 50 JJAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1c[nH]nc1-c1cc2ccccc2o1 1875287852 COLWVVBBGCKSIX-KRWDZBQOSA-N 490.527 4.545 0 50 JJAA C[C@H](CNC(=O)[C@@H]1CCCN(c2nc3ccccc3s2)C1)n1cc(-c2ccc3cnccc3c2)nn1 1875360430 ACJSJGGBKZHYOO-XMSQKQJNSA-N 497.628 4.697 0 50 JJAA O=C(Nc1ccc(I)cc1)/C(=C\c1cccs1)NC(=O)c1ccccc1 841760 LMCFSLAPZGOSIZ-QGOAFFKASA-N 474.323 4.762 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 1159399 WIACPTWMUBZIHR-NRFANRHFSA-N 470.938 4.673 0 50 JJAA CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)O 2384744 UYWMYJQSTUVRHR-SFHVURJKSA-N 494.338 4.685 0 50 JJAA biogenic,in-vitro O=C(Nc1ccc(F)c(F)c1)c1ccc(COc2ccc(I)cc2)o1 2761701 OZYKYAINLYXZLT-UHFFFAOYSA-N 455.198 4.994 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OC)ccc4OC)c3n2)cc1 2770581 MUQNIPVGEJXTBX-UHFFFAOYSA-N 454.433 4.612 0 50 JJAA C[C@H](C(=O)NCCSc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9191314 FSYYEYBLAHUVQZ-LJQANCHMSA-N 470.616 4.542 0 50 JJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc(OC)c1OC 9559821 JMMLEQCCJNAAFB-SFHVURJKSA-N 463.530 4.661 0 50 JJAA O=C([C@@H]1CC12CCN(Cc1cccc3ccccc13)CC2)N1CCN(Cc2ccccc2)CC1 11869279 FKAZEAYJCVQSSP-NDEPHWFRSA-N 453.630 4.786 0 50 JJAA O=C(Cc1c[nH]c2ccccc12)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 11912343 QTSGEKHQMNWNGM-UHFFFAOYSA-N 496.611 4.570 0 50 JJAA COCc1c(C(=O)N(C)[C@H](C)c2nc(C)cs2)cnn1-c1nccc(-c2cc(C)sc2C)n1 11997672 ADNJVCIVHDBRTH-OAHLLOKOSA-N 482.635 4.752 0 50 JJAA Cc1[nH]c2c(C(=O)NCc3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)cccc2c1C 12149998 XWVNVDUKOGBFGJ-HXUWFJFHSA-N 475.618 4.626 0 50 JJAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(S(=O)(=O)c1cccc(F)c1)C2 12242745 GYIPINGCKTWQRI-UHFFFAOYSA-N 464.518 4.633 0 50 JJAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H](c3cccnc3)C(F)(F)F)c2C2CC2)n1 12243735 XWOGHSLVMFGKPV-JOCHJYFZSA-N 494.477 4.644 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)[C@H](C(F)F)C[C@H](C)N2 13123576 UTJWJVHHTSYIMY-VFZGTOFNSA-N 484.338 4.709 0 50 JJAA CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1 13760707 PCMXVTVLQVGYLX-UHFFFAOYSA-N 470.485 4.693 0 50 JJAA in-vitro C[C@@H](NC(=O)c1nn(CCO)c2c1CN(CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1 14542616 SIYQDVHIMNGXBG-HSZRJFAPSA-N 494.639 4.557 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3C)c1 14732513 XQYPQYDYZLAEME-UHFFFAOYSA-N 482.628 4.918 0 50 JJAA COc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 18181293 VGXGYVQYQOQOFK-HSZRJFAPSA-N 493.947 4.723 0 50 JJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O 101931687 UWXINBBJLJPRIV-BRWVUGGUSA-N 489.797 4.918 0 50 JJAA CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OC 229876997 LHWRCPGBKBLAKW-MAODMQOUSA-N 463.711 4.557 0 50 JJAA CCCCOc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239309522 HQGROLAHAQXVHU-VVQSFYORSA-N 457.526 4.642 0 50 JJAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CSc1nnc(-c3cccs3)n1C[C@H]1CCCO1)C2 239761625 CJZUYKXOVRMPCI-FIEAQMJYSA-N 460.669 4.609 0 50 JJAA Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3cccs3)[C@@H]2C1=O 247884707 SIESXJHQNFCDPY-XWVZOOPGSA-N 454.551 4.763 0 50 JJAA COc1ccc([C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1O 253471561 VDLMMTSTLUULQB-INIZCTEOSA-N 463.408 4.548 0 50 JJAA CC1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@@H](C)c3cccs3)C4=O)C2)CC1 299799573 STWRPGRONSVMKD-OALUTQOASA-N 465.619 4.580 0 50 JJAA C[C@@H]1CC(C)(C)c2cccc(NS(=O)(=O)c3cc4nc(O)[nH]c4cc3Br)c21 1875336165 UGEDLPMNHDQKKV-SNVBAGLBSA-N 450.358 4.617 0 50 JJAA O=C(N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1sccc1-c1ccc(F)cc1 1875351504 YPIYOJYKKHBSCP-KRWDZBQOSA-N 453.413 4.879 0 50 JJAA O=C(N[C@H](CNC(=O)[C@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccc(F)cc12 1875361690 YZDLLZNXZXIHOE-JWQCQUIFSA-N 453.517 4.915 0 50 JJAA Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1S(=O)(=O)Nc1ccccc1 1076688 YUNYENNGQRCTCQ-UHFFFAOYSA-N 499.592 4.978 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)n1 2755981 ZQTFUMYAIJYPKZ-UHFFFAOYSA-N 495.388 4.690 0 50 JJAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 8583944 SPURACWMXDMKDS-XMMPIXPASA-N 460.534 4.519 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(F)cc3)C(C)C)n2CC)cc1 9305326 GXCFOXNZAXUUNG-JOCHJYFZSA-N 499.612 4.694 0 50 JJAA O=C1CC[C@@H](N2CCC(Cc3ccccc3)CC2)CCN1Cc1cc2c(cc1Cl)OCO2 12097314 XSXXLMKWSALFQK-JOCHJYFZSA-N 454.998 4.905 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 13563176 DQISCTGGGKDBKN-DBXWQHBBSA-N 462.449 4.644 0 50 JJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1 19892139 NCBVQYPYFQXYAQ-BJKOFHAPSA-N 468.594 4.602 0 50 JJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc(C(F)(F)F)nn1C 20214413 DTEOVFFRIWZEGO-UHFFFAOYSA-N 479.315 4.755 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 100736612 DQISCTGGGKDBKN-WAOWUJCRSA-N 462.449 4.644 0 50 JJAA C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(N3CCNC3=O)c2)CCC[C@H]1C 240278291 DQBWXVOOVHLQJC-FGSXEWAUSA-N 464.566 4.804 0 50 JJAA Cc1cc(C)c([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)c(C)c1 263615678 DPNZIZAYPIZGSA-OAQYLSRUSA-N 452.352 4.584 0 50 JJAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 299776395 BAILKBOJNUWCCQ-KCWPFWIISA-N 466.585 4.905 0 50 JJAA NC(=O)c1ccc(CSc2ncccc2C(=O)OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1 915461277 PAWNZYCAYIMFJA-UHFFFAOYSA-N 497.576 4.935 0 50 JJAA Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@H]2c2cccs2)cc1 918762323 XXSIJODSPMSXCU-RDGATRHJSA-N 476.598 4.986 0 50 JJAA O=C(c1ccc(F)c(Cl)c1)N1CC2(CCN(C(=O)c3nc(Cl)ccc3Cl)CC2)C1 1875383031 CXWPBGWWXYXPPZ-UHFFFAOYSA-N 456.732 4.559 0 50 JJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2cc(F)ccc2Br)n1 2325863191 ZJKFMJIWPJMFCG-UHFFFAOYSA-N 479.103 4.833 0 50 JJAA COc1ccc(O[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc3c(c2)OCO3)cc1 719108 HISWLMXAEWEGCX-FGZHOGPDSA-N 457.404 4.978 0 50 JJAA O=C(CNC(=O)c1cccc(Cl)c1)Nc1ccc(Br)cc1C(=O)c1ccccc1 835906 DEVNILFXTQXTIT-UHFFFAOYSA-N 471.738 4.702 0 50 JJAA CN(CC(=O)Nc1ccc(Nc2ccccc2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1124870 JLNRRIGPSAKLOC-UHFFFAOYSA-N 464.374 4.996 0 50 JJAA Cc1c(Cl)cccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1145239 ZBBRBHQZDNAMPX-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1C 2887311 GRUIPBZNQLTWRJ-UHFFFAOYSA-N 450.988 4.585 0 50 JJAA CCOCCCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 11783096 GJJPMNYTRSRFPZ-UHFFFAOYSA-N 465.554 4.662 0 50 JJAA Cc1noc(C)c1S(=O)(=O)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12131361 NILHWGKRBNWXTC-LJQANCHMSA-N 498.527 4.537 0 50 JJAA Cc1ccc2nc(N3CCC(C(=O)N4CCC[C@H](COc5ccc(F)cc5)C4)CC3)nc(C)c2c1 14881822 XPZWWTDQTKDQKI-NRFANRHFSA-N 476.596 4.920 0 50 JJAA COc1cc(C[C@@]2(CCC(=O)N[C@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)ccc1F 14881878 LPPVIQGPDBACPW-VAVYLYDRSA-N 474.576 4.906 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 16399505 HKIGBRJUOSAMQC-UHFFFAOYSA-N 492.641 4.680 0 50 JJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 18102117 BYCVXNROIZDRLR-ZTFGCOKTSA-N 456.336 4.636 0 50 JJAA O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 18271151 ZACLBOIAQNPMOB-UHFFFAOYSA-N 456.782 4.706 0 50 JJAA CN1CCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 55479417 WOTBSNINUNKPKT-MRXNPFEDSA-N 457.615 4.678 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4C[C@H](C)CC[C@@H]4C)cc3N2)cc1OC 239402827 RFDPGIGDVBPOOW-SUVVTNLASA-N 466.504 4.821 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4C)c4sc(=O)[nH]c4S[C@@H]23)cc1 245380926 VCYGCBBCDCTNDH-CBDMQDTOSA-N 488.634 4.731 0 50 JJAA CCOc1cc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)ccc1OC 263615052 AIDXZBRSDLFYTR-NRFANRHFSA-N 452.898 4.932 0 50 JJAA Cc1cccc(-c2nn(Cc3ccccc3)cc2CNCc2ccccc2N2CCC[C@@H](C(N)=O)C2)c1 1875254645 JSVMEIAMYHPGBG-HHHXNRCGSA-N 493.655 4.898 0 50 JJAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)N[C@H](C)[C@H]4OCCc5sccc54)cc32)c1 1875341497 VICWIMQUNDKBHE-WGDIFIGCSA-N 491.613 4.713 0 50 JJAA NC1C[C@@H]2CCC[C@H](C1)N2C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 2325853208 HXENAOWWJCKGSR-NOTZXAQLSA-N 469.564 4.770 0 50 JJAA CN(C)CCn1c(O)nc2ccc(C(=O)N[C@H](Cc3ccccc3)C34CC5CC(CC(C5)C3)C4)cc21 2325853402 ONQDNIGDLCMKOM-DBUDQHHESA-N 486.660 4.861 0 50 JJAA Cc1cc(NC(=O)C(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)ccc1-c1ccccc1 2325879294 POYSWSYYCMCBCY-UHFFFAOYSA-N 465.557 4.792 0 50 JJAA O=C(COc1ccc2ccccc2c1)N[C@@H]1CCCC[C@H]1NC(=O)COc1ccc2ccccc2c1 672762 VRUAHYDFPUPQSF-VSGBNLITSA-N 482.580 4.994 0 50 JJAA COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 854521 SRLAFQSXSDYQPI-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA Cn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)nc21 1153841 RKFLEQHDZZBOMJ-UHFFFAOYSA-N 485.392 4.620 0 50 JJAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 1153884 NHUYUZMTOQQUIZ-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA CCOc1ccc(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)cc1 1208854 VDNZOHLYFZZXKK-UHFFFAOYSA-N 464.337 4.914 0 50 JJAA COc1cccc2[nH]cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c12 2382521 MRSDXBIBJWXMPH-QHCPKHFHSA-N 456.498 4.711 0 50 JJAA C[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C(=O)Nc1nccs1 2862989 PLYYDDIFWVXBDE-ZDUSSCGKSA-N 468.629 4.902 0 50 JJAA CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 3201918 AUVVAXYIELKVAI-HAFLYIAKSA-N 480.649 4.943 0 50 JJAA biogenic,in-vitro Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)cc(=O)c2cc1C 8612205 RVPBVLIYKONJEA-MRXNPFEDSA-N 480.586 4.511 0 50 JJAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(S(=O)(=O)c1cc(F)ccc1C)C2 11785974 OOIXBOYDIVCWLN-UHFFFAOYSA-N 496.482 4.807 0 50 JJAA COc1ncccc1C(=O)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 11872403 SADTUWNWBUDXSV-MUUNZHRXSA-N 480.564 4.991 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccccc1 16447886 KVUZQWBBXQKTLW-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(C)c(F)c2)C4)cs1 19799289 IYXVWOZENQNZRV-PBHICJAKSA-N 468.623 4.927 0 50 JJAA C[C@]1(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)CC1(Br)Br 20568287 DZMDEMIUKBMJOF-XPSVCEGCSA-N 457.210 4.643 0 50 JJAA Cc1ccc2c(CC(=O)NCCN3Cc4ccccc4O[C@@H](c4ccccc4F)C3)cc(=O)oc2c1 20905466 ZDUZWAPMYHSPAC-HHHXNRCGSA-N 486.543 4.535 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3cc(C)no3)ccc2c1NC(=O)c1ccc(C)cc1 55134055 HMFKIEMDPIXJQU-UHFFFAOYSA-N 464.547 4.572 0 50 JJAA O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1 95583412 QESQGTFWEQMCMH-UHFFFAOYSA-N 472.595 4.674 0 50 JJAA in-vitro COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 253414629 YADBTISGEHRLJU-DGUDUIIESA-N 484.600 4.887 0 50 JJAA O=C(C[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1)N[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1 1875342417 QQDDBTVHTLIISB-OFNKIYASSA-N 498.410 4.955 0 50 JJAA COc1ccc(C)cc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 980233 NWABLPOXXPMLAO-UHFFFAOYSA-N 458.967 4.876 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccccc1 2813041 PAHUDLFLIVFSGQ-UHFFFAOYSA-N 477.007 4.905 0 50 JJAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C 2993290 PXUQPFCRZOBPSZ-UHFFFAOYSA-N 476.620 4.834 0 50 JJAA COc1cccc(CCC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1 12037046 QZIVQGIZUJNYNV-FQEVSTJZSA-N 453.535 4.818 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)CCO)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1cccs1)C2 12455662 SHNNIOGKLIOUDA-HXUWFJFHSA-N 494.560 4.680 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCC=C(C)C)cnc2n1CCc1ccccc1 14750567 SDLPCAURESEHFS-QFIPXVFZSA-N 476.577 4.561 0 50 JJAA C[C@@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 14984860 SGQSWENLONFVHQ-IJKLPWTBSA-N 455.961 4.628 0 50 JJAA O=S1(=O)CC[C@H](NCc2cc3cc4c(cc3nc2OCc2cccc(C(F)(F)F)c2)CCC4)C1 14986166 XXBLHGHGPWNXAJ-QFIPXVFZSA-N 490.547 4.598 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCc4nnc(CNC(=O)c5cc(C)oc5C)n4CC3)ccc21 19228549 PONJAOHKRJLNII-UHFFFAOYSA-N 496.615 4.604 0 50 JJAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCC2CCCCC2)CN1Cc1ccc(Cl)cc1 20997843 UQXYATMZDHGHIJ-DQEYMECFSA-N 498.067 4.540 0 50 JJAA CC[C@H](c1nnc(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)n1Cc1ccccc1)N(C)C 241466137 NVCJVSXFEYRCGQ-WOIUINJBSA-N 463.651 4.798 0 50 JJAA COC(=O)c1cccc2[nH]cc(-c3nc(-c4ccc(OC)cc4)c(-c4oc(C)cc(=O)c4O)[nH]3)c12 1772491544 UXHYVXHWHSERPE-UHFFFAOYSA-N 471.469 4.654 0 50 JJAA CC(C)Oc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 689237 DGRWKWMBSFPHQG-UHFFFAOYSA-N 461.543 4.589 0 50 JJAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccnc1 1013331 IQKFLSWXXDACCD-UHFFFAOYSA-N 469.872 4.588 0 50 JJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)n2)cc1OC 1019379 FJMPRPQTXWNFRJ-UHFFFAOYSA-N 463.968 4.616 0 50 JJAA O=C1CN(C(=O)Cc2ccc(F)cc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 2456517 SSHOIXXDLVNRKG-QHCPKHFHSA-N 453.311 4.701 0 50 JJAA CCN(C(=O)CSc1nc2ccccc2n1CC(=O)N(C)C1CCCCC1)c1ccccc1 8609264 DNYFSCOVLFLBEP-UHFFFAOYSA-N 464.635 4.973 0 50 JJAA COc1ccc(CN(Cc2ccncc2)C(=O)c2cc3ncccn3n2)cc1OCc1ccccc1F 11784396 PPCGCEPVOBRCTJ-UHFFFAOYSA-N 497.530 4.694 0 50 JJAA Cc1nonc1C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 12000403 POIRDVCSYUTTFP-OAQYLSRUSA-N 483.952 4.681 0 50 JJAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@H]3CC(=O)Nc4ccccc43)c(C)o2)c1 12049420 ZCDGXEZRSSCFMG-NRFANRHFSA-N 484.512 4.546 0 50 JJAA CC[C@H]1CCCCN1C(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12183119 DEFNCXHRFPQIIP-STQMWFEESA-N 463.962 4.724 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1 12192244 SKQGDJFRVXSPNL-XMMPIXPASA-N 490.625 4.641 0 50 JJAA CSc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3ccccc3)C2)cc1 12247995 PFAGXTVCDXLVKC-MDWZMJQESA-N 457.599 4.640 0 50 JJAA O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(Cc2ccccc2Cl)c2ccccc12 12376692 WJPSDFPEVRBSLL-UHFFFAOYSA-N 457.961 4.875 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(C(C)=O)cc4)c3n2)cc1OC 12380154 DCHABDFLQYPIDE-UHFFFAOYSA-N 484.434 4.887 0 50 JJAA CC[C@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCOc3ccc(Cl)cc3C2)c1 14955471 JXGNEVYPFLISHB-SFHVURJKSA-N 486.012 4.524 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2F)C4)cs1 15068509 BKOOYECFSSWCEX-SWLSCSKDSA-N 472.586 4.758 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711722 PSDVHANRIHCUOB-WLGHQHAYSA-N 492.666 4.644 0 50 JJAA CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2 19893167 GBXLWICQTIXDEL-UHFFFAOYSA-N 463.622 4.937 0 50 JJAA COc1ccccc1[C@H]1C=C(c2ccc(Cl)cc2)Nc2nc(NS(=O)(=O)c3ccccc3)nn21 101030944 UHZZFPLTWAQUSS-OAQYLSRUSA-N 493.976 4.797 0 50 JJAA C[C@@H](c1noc(C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)n1)c1ccco1 2325850379 WLXPKVDELCERGB-LJQANCHMSA-N 463.559 4.585 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 630275 ZVGRHWZDOBWBPQ-FQEVSTJZSA-N 453.466 4.904 0 50 JJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccccn3)nc3c(C)c(C)ccc23)c1 1074176 AAZKMLWHBRSENG-UHFFFAOYSA-N 469.497 4.739 0 50 JJAA CC[C@H](C)c1ccc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1 1080528 XMXYJIZCUMYQPY-ZDUSSCGKSA-N 451.474 4.805 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2cccnc2)cc1 1474858 FEVXKOCDWDEOJZ-UHFFFAOYSA-N 474.590 4.525 0 50 JJAA CN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 8831731 KDTSEUGGOZAACZ-UHFFFAOYSA-N 461.075 4.511 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@@H](NCCc1ccncc1)CC3 11785423 SVZWHLYGBKEVBY-IBGZPJMESA-N 472.639 4.806 0 50 JJAA COc1cccc2c1OCCCN([C@H]1CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC1)C2 11786392 AZQRILXNSULZIQ-NRFANRHFSA-N 462.512 4.880 0 50 JJAA COc1ccc(/C=C/CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc1 11909060 RUKWVIUGMVXJJQ-KSYRPNBMSA-N 472.585 4.835 0 50 JJAA O=C(Cc1ccc(N2CCC(NCc3c[nH]nc3-c3ccc(F)cc3)CC2)cc1)NCc1ccccc1 14992839 IPJOWCFFHGRBQZ-UHFFFAOYSA-N 497.618 4.833 0 50 JJAA O=C(CS[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc(Br)cc1 100057095 QUYWYSLLLHPFJC-OAHLLOKOSA-N 488.190 4.760 0 50 JJAA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253500176 YJFXDKLHILLZEN-BJBVAWDRSA-N 488.621 4.513 0 50 JJAA biogenic CC[C@H]1CN(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)CCN1CCOC 1875323787 UIVKJKWHECUNTC-IBGZPJMESA-N 478.515 4.532 0 50 JJAA O=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1 825898 WBHLXGHICMWROK-CQSZACIVSA-N 481.630 4.862 0 50 JJAA COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 2066428 TWJXAVLQTHPVRY-INIZCTEOSA-N 456.633 4.922 0 50 JJAA Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 2180112 KMCSFZKRVMLVPM-ZHZULCJRSA-N 453.903 4.761 0 50 JJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCN(c2ccc(Cl)cc2)CC1 2782318 DSHJZXOJBVMEDM-UHFFFAOYSA-N 475.858 4.624 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CCCC2 2873912 HLSVAFGPDLHRKJ-UHFFFAOYSA-N 459.515 4.652 0 50 JJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)c1 3053040 PJDAVJQEGCGQPW-KRWDZBQOSA-N 460.814 4.725 0 50 JJAA Cc1nc([C@@H](C)NC2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)cs1 12036640 UPOMAISHBUNVMO-QGZVFWFLSA-N 452.599 4.840 0 50 JJAA O=C(CCc1nc2cc(F)ccc2[nH]1)N1CCOc2ccc([C@H](O)C3CCCCC3)cc2C1 12078283 QGXGAXHIMAQHMB-AREMUKBSSA-N 451.542 4.670 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3cccc(C)c3)cc12 14750392 RWUPYWNXLCPOSZ-RXVVDRJESA-N 478.593 4.907 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)ccc2F)C4)cs1 15006921 JDIADJNRLARYMH-WBMJQRKESA-N 472.586 4.758 0 50 JJAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)N(Cc1ccccc1)c1ccccc1 101466219 IJFLTCOGBKFTSX-JJVIHOABSA-N 478.592 4.862 0 50 JJAA CCOC(=O)c1c(NC(=O)/C=C/c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)sc(C)c1C 105242818 GMRCCVVCAGZYEE-FGGLXJMTSA-N 490.581 4.505 0 50 JJAA O=C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCCO2 227144415 HKWRJKPQFPTRMR-UHFFFAOYSA-N 456.586 4.828 0 50 JJAA Cc1cc(C)nc(-n2nc(C)cc2NC(=O)N[C@@H](COCc2ccccc2)c2ccccc2)n1 1214373891 FAPVWDFTYMFSFG-QHCPKHFHSA-N 456.550 4.667 0 50 JJAA Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)NC[C@@](C)(O)c3ccc(F)cc3)cc2Cl)n1 1875327303 USRUJNIXBUWFQL-VOIUYBSRSA-N 487.963 4.521 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H](CO)c1ccc(F)c(Cl)c1 2325822345 RJZNZVMTYJUSNC-SFHVURJKSA-N 463.296 4.635 0 50 JJAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1ccccc1 622063 LCHPXHNBQHLJQL-UHFFFAOYSA-N 454.349 4.828 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 707569 GFZMROJQEFRBJJ-ZQFKLAOWSA-N 461.439 4.845 0 50 JJAA COc1ccc(CCNC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC 890890 KFFBKNBSPMZLGT-UHFFFAOYSA-N 495.498 4.770 0 50 JJAA O=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br 1131947 WIIWKBGVHDGIHU-UHFFFAOYSA-N 454.349 4.828 0 50 JJAA O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232954 LKLIOTVDIZPHEM-LJQANCHMSA-N 496.803 4.951 0 50 JJAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 1420878 VHIGELFBCXXPIW-ZEQRLZLVSA-N 451.906 4.651 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(SC)n23)CCC5)cc1 2221034 QAOGDKWUQSQUMT-UHFFFAOYSA-N 471.633 4.679 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1 2276295 RPVCQVXMJNSCEB-JLPGSUDCSA-N 491.576 4.535 0 50 JJAA CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCCOc1ccc(OC)cc1 2867056 PYQVYQGZDJMCCQ-UHFFFAOYSA-N 481.405 4.966 0 50 JJAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 12028007 FFMSYRMIAPXPDB-LJQANCHMSA-N 470.480 4.697 0 50 JJAA COc1cccc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)c1 14888997 JATDHFXNTMUPED-MUUNZHRXSA-N 479.596 4.522 0 50 JJAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2)c1ccsc1 14990098 FQSBBGYSCGDFJT-SFHVURJKSA-N 489.622 4.789 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1cc(F)cc(C(F)(F)F)c1)CC3 14993180 QIKROCYDRZSFSI-QGZVFWFLSA-N 488.510 4.706 0 50 JJAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)(C)C)cc3)c2=O)=N1 16700436 FLNLPOCUQIDFAI-XOYGFPHKSA-N 494.682 4.793 0 50 JJAA Cc1ccc2nc(N3CCCC3)c(CN(CCCN3CCCC3=O)C(=O)c3cccc(F)c3)cc2c1 19223634 YNNNUSXXZAQJCJ-UHFFFAOYSA-N 488.607 4.937 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229976689 UCAUEEWOGIPRCQ-JIMJEQGWSA-N 488.540 4.544 0 50 JJAA C[C@@H]1CN(C(=O)[C@H]2CCC(=O)N(c3cccc(F)c3)C2)C[C@H](c2cccc(C(F)(F)F)c2)O1 1348898039 CVBDNMDIHDIPET-LDBYXDLTSA-N 464.459 4.576 0 50 JJAA Cc1cc(Cl)ccc1C(=O)N1CC(NC(=O)COc2ccc(Cl)cc2)(c2ccccc2)C1 1875354536 HSBUDOSWAQEIOG-UHFFFAOYSA-N 469.368 4.848 0 50 JJAA CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2ccc(OCc3cccc(C)c3)cc2C)c1C 2325841429 UPJDISDFOCCVMH-UHFFFAOYSA-N 456.564 4.805 0 50 JJAA O=C1NC(=O)[C@](CCc2ccncc2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccccc1F 1130785 VRPXTZUEZFQOBF-DEOSSOPVSA-N 486.330 4.972 0 50 JJAA COc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1161293 DESCONZEBVYIFG-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc(OC)c1OC 1198755 XEEBLMIHTZOFEY-UHFFFAOYSA-N 470.319 4.958 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 1219285 QYLSFUSBLJDVLJ-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccco1 1232121 NSAGZFVKBVGXAK-LBPRGKRZSA-N 461.585 4.999 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(SC)cc1 2875664 HGWBARQQNJEFRJ-UHFFFAOYSA-N 498.626 4.844 0 50 JJAA CCOc1cc(C(=O)Nc2ccc(I)cc2F)cc(OCC)c1OCC 2881351 CNADNQZPANDYRF-UHFFFAOYSA-N 473.282 4.879 0 50 JJAA COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(NC(C)=O)cc3)nc2c1 9111089 JMYYAYUGVOCACC-UHFFFAOYSA-N 497.964 4.795 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2C)cc1 9290948 LDYYHHDYGVENFI-UHFFFAOYSA-N 498.048 4.501 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n(C)n1 12038859 NFUBBVWMWQXKQD-DEOSSOPVSA-N 497.014 4.757 0 50 JJAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N3CCOc4ccccc4C3)c21 12246594 HEKIDKPMWZLFGV-UHFFFAOYSA-N 472.520 4.856 0 50 JJAA Cc1c(CC(Cl)(Cl)Cl)c2c(n1-c1ccc(S(N)(=O)=O)cc1)CC(C)(C)CC2=O 12372288 WAANKZDGDFFDAR-UHFFFAOYSA-N 463.814 4.501 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC/C=C/C(C)C)cnc2n1CCc1ccccc1 14748158 ZYXFQILOMUXHHB-ISGGHPHESA-N 490.604 4.807 0 50 JJAA Cc1cc(=O)c(C(=O)NCC2(C)COC2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 14882661 YWBNGIICINLUES-HSZRJFAPSA-N 482.552 4.580 0 50 JJAA CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1 16188843 CWQLXPFCCJZICF-UHFFFAOYSA-N 491.613 4.827 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(SC)c1)c1ccccc1 16393873 FCTZDDISFRJDDB-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 33086810 VDYSHCNKJFIYDK-HNNXBMFYSA-N 459.428 4.844 0 50 JJAA COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 34925623 YLTSIGBAKSDRNV-DHLKQENFSA-N 489.582 4.671 0 50 JJAA CC(C)(C)OC(=O)NCCC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 71772056 SETTXXCZEDLMRX-KRWDZBQOSA-N 468.550 4.673 0 50 JJAA COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@@H]23)CO4)cc1 229704815 DUNRUTJASQTNJK-BWKNWUBXSA-N 460.574 4.885 0 50 JJAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]2NC(=S)N1c1ccccc1 242548609 LPEKJZFAZVXQKR-KHVXQDHOSA-N 489.597 4.893 0 50 JJAA COc1ccc([C@@H](C)N(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)cc1 299771845 ZCTFKNHGGZMWLW-CLYVBNDRSA-N 483.008 4.898 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)cc1 1875255411 WZMQHSVLZZQZOU-UHFFFAOYSA-N 499.636 4.907 0 50 JJAA Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1Cl 970276 LXEKJBPLVLJADA-QFIPXVFZSA-N 495.370 4.696 0 50 JJAA COc1ccccc1OCc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)o1 998941 UUNKHLUBDDLSMT-UHFFFAOYSA-N 460.452 4.848 0 50 JJAA COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OCc3ccccc3)cc2)c(OC)c1 1057849 XIABTESQRUHDFE-SANMLTNESA-N 497.555 4.802 0 50 JJAA Cc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(F)cc3)C(C)C)n2C)cc1Cl 1111651 YNFIGJWHGILKAF-HXUWFJFHSA-N 490.004 4.774 0 50 JJAA COc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1I 1174140 JTMIKIJGCKFSAB-UHFFFAOYSA-N 465.070 4.646 0 50 JJAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N(C)Cc5cscn5)cc4c3)CC2)c1 12035541 XIWWHVWCHWCAFQ-UHFFFAOYSA-N 475.614 4.954 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/c2ccncc2)CC1 12243181 WZWMMSGFHSAWGR-KDLSMAQYSA-N 477.605 4.918 0 50 JJAA COc1ccc2c(c1)O[C@H](C)CN(CCC(=O)NCC[C@]1(c3ccccc3)CCOC(C)(C)C1)C2 12454638 QNGORCMVNLPQQX-MNNSJKJDSA-N 480.649 4.702 0 50 JJAA O=c1c2cc(I)ccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1ccccc1 13553046 KPVWVIKOBBDNPP-YRNVUSSQSA-N 494.288 4.889 0 50 JJAA CC(C)CN1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14751332 IIQUBEHFLOVOPJ-LOSJGSFVSA-N 486.660 4.548 0 50 JJAA CCOc1cc(CN2CCC(O)(c3ccc4oc(C(=O)NCC(C)C)cc4c3)CC2)ccc1OC 15001436 GZMDDVBVLGORCA-UHFFFAOYSA-N 480.605 4.710 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4Cl)n3)sc21 20616188 WGNSBULOPFBXOG-UHFFFAOYSA-N 475.283 4.853 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 137674755 XTRQVPHRWLJOLA-OYUWMTPXSA-N 480.520 4.908 0 50 JJAA COC(=O)c1ccc(COc2ccc3occ(C(=O)c4cc(OC)c(OC)c(OC)c4)c3c2)o1 170622167 KWNHKQTUQCOQSB-UHFFFAOYSA-N 466.442 4.648 0 50 JJAA CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC(F)(F)CC3)cc2)n1 206882974 OCZCXJFDMAWAIM-FXAWDEMLSA-N 459.541 4.862 0 50 JJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)c(Br)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230032695 AGYOFJYQOBMALH-BHDDXSALSA-N 481.321 4.948 0 50 JJAA COc1cc([C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471002 JTOTWYYIIGMNQE-CQSZACIVSA-N 492.311 4.859 0 50 JJAA CC(=O)Oc1cc(C(=O)OC(C)(C)C)c(-c2ccc3c(c2)OCO3)c2cc3c(cc12)OCO3 640047 RKJKTLKXEZTSNZ-UHFFFAOYSA-N 450.443 4.845 0 50 JJAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1 703528 WVCKMVWOJSJQKT-XMMPIXPASA-N 459.571 4.706 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3oc4cc(C)c(C)cc4c3C)cc2)nc(C)n1 1115154 NNXPXNYRISBKPY-UHFFFAOYSA-N 464.547 4.818 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 1198648 RLVRZHRYBUVGON-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O 8598204 VOTDLVLPCOREOA-UHFFFAOYSA-N 482.561 4.610 0 50 JJAA aggregator C[C@H]1CN(Cc2ccc3c(c2)CN(Cc2cccn2-c2ccc(Cl)cn2)CCO3)C[C@@H](C)O1 12078869 LKVNZDXQEPWYCN-BGYRXZFFSA-N 467.013 4.530 0 50 JJAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14533784 JMFYBRUYHLSBED-UHFFFAOYSA-N 486.641 4.596 0 50 JJAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C2(c4ccc(Cl)cc4)CCC2)C3)nn1 14958295 SBJNIFRCAWZSDR-UHFFFAOYSA-N 479.964 4.657 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(F)cc1 14983041 RADNLJYTVBAMBX-URXFXBBRSA-N 490.604 4.762 0 50 JJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2cncs2)cc1 19838543 DTGNAYQWVPRZLG-UHFFFAOYSA-N 492.601 4.626 0 50 JJAA CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(NCc3ccccc3)c(F)cc2c1=O 44123642 WAQNZWJLGRDPAF-UHFFFAOYSA-N 453.420 4.592 0 50 JJAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 45067885 XULKDOUCNNAVTO-QGZVFWFLSA-N 465.666 4.632 0 50 JJAA O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239165104 NLCBPYFCYBHYMA-OPLYSGQSSA-N 497.776 4.912 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc(OC)c1O 253411998 POHKKPOIFNLYEX-SFHVURJKSA-N 458.466 4.932 0 50 JJAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc4c(c3)n(C)c(=O)n4C)C2=C1O 888088635 JREFBUIICILTPP-RUZDIDTESA-N 497.599 4.728 0 50 JJAA O=C(NC[C@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)N1CC[C@@H](c2nc[nH]n2)C1 1875324998 FSIYCNNIRPYWQQ-RDTXWAMCSA-N 469.376 4.924 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C)cc2)cc1 1099351 VBYIOPOSDJFONI-UHFFFAOYSA-N 454.617 4.537 0 50 JJAA Cc1c(NC(=S)Nc2ccc(Br)cc2Cl)c(=O)n(-c2ccccc2)n1C 1122039 KBKYXMNOPXJCPJ-UHFFFAOYSA-N 451.777 4.709 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3C)cc2)no1 2773992 IRIBZKQZRXJXGT-UHFFFAOYSA-N 463.943 4.543 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2879161 CWQBGTPCTXVTHN-UHFFFAOYSA-N 472.950 4.594 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1 2896055 PNKZGBHCQPUURD-VUUXHMSQSA-N 474.354 4.989 0 50 JJAA biogenic COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccc(Cl)cc1 9296061 ZZQYGNJCMCPCRZ-SXGWCWSVSA-N 481.799 4.720 0 50 JJAA COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)CC1 9411136 ZRMLZFIGNGRVSU-OXJNMPFZSA-N 491.539 4.576 0 50 JJAA COCCN(Cc1ccc2c(NC(=O)c3ccc(C)cc3)c(C(=O)OC)sc2n1)C(C)C 12150494 REYQBDPXEWZZDZ-UHFFFAOYSA-N 455.580 4.500 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 12152499 AQRJKQJTYNKWGP-UHFFFAOYSA-N 496.596 4.907 0 50 JJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@@H](C)O)c4)c3N2)c1 12845248 IJSUNHHCVDZIKY-CAYVGHNUSA-N 460.456 4.858 0 50 JJAA Cc1csc(CN(C)[C@@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)n1 15000995 GHJPJWRZVONYTF-GOSISDBHSA-N 468.623 4.594 0 50 JJAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 15072579 LGUNDIMGTDPOOL-HXGHNENCSA-N 499.659 4.760 0 50 JJAA Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C 138484767 ZKRWPAYTJMRKLJ-QVKFZJNVSA-N 481.519 4.692 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(Cl)c3)C2)c1 170615392 WARORZSDABFBGU-QHCPKHFHSA-N 456.951 4.897 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239412566 SWACHXMLYABKJZ-ZNHHMURHSA-N 491.385 4.821 0 50 JJAA CN(Cc1cccn1C)C(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 1875359218 YGBVEMISWXMWSO-UHFFFAOYSA-N 485.915 4.770 0 50 JJAA CCc1ccc(C(=O)Nc2ccc(NC(=O)N[C@](C)(CO)c3ccc(O)cc3)cc2Cl)s1 2325860307 BYXZDSJVHNDBOO-HSZRJFAPSA-N 473.982 4.951 0 50 JJAA COc1cc(Br)ccc1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1 2325863703 UKXNSEKLIFJNAD-UHFFFAOYSA-N 491.139 4.703 0 50 JJAA O=C(NCc1ccco1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865772 HQFCCKLODZCKDI-PWSUYJOCSA-N 475.290 4.890 0 50 JJAA COC(=O)c1cc(C)sc1NC(=S)Nc1ccn(Cc2ccc(Br)cc2)n1 1119934 AHBVYWRZAVJNHR-UHFFFAOYSA-N 465.398 4.659 0 50 JJAA Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 1129810 HRWUQLAFSNDOKU-UHFFFAOYSA-N 471.995 4.902 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1 1151426 JFYDYIQPBLHCSD-UHFFFAOYSA-N 490.912 4.960 0 50 JJAA COc1ccccc1C(=O)NC(=S)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1Cl 1155677 BPLRADSQKXICRH-UHFFFAOYSA-N 451.939 4.518 0 50 JJAA O=S(=O)(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2843699 GVVUGZFIJXSBMH-UHFFFAOYSA-N 475.350 4.734 0 50 JJAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N(C)[C@H](C)c3nc(C)cs3)c2C2CC2)n1 12121853 IKVKQRPQLGVYHV-MRXNPFEDSA-N 474.590 4.813 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CCc3ccc(C)cc3)CC2)[C@H]1OCc1ccccn1 12159092 GLILXVFWNIZYLL-IHLOFXLRSA-N 497.639 4.659 0 50 JJAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(C)c1C 20293918 WUKDXMSCYPUHTO-IYBDPMFKSA-N 478.680 4.696 0 50 JJAA CCN(CC)C(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl 32561872 KLCAJIDSJYCSPB-UNMCSNQZSA-N 467.963 4.960 0 50 JJAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c1 230030249 QKZMJQOZAPPNGO-BHDDXSALSA-N 479.330 4.509 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@H]54)[C@H]23)cc1 245238176 FGNDIEBTCXFVEE-ZOSSLFJCSA-N 488.634 4.731 0 50 JJAA C/C=C\Cn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1 245242104 ZFHBDAXLJNZEHL-XSMWRNQISA-N 455.424 4.906 0 50 JJAA O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)CC1 917147317 AYWLSLCEYWGWLX-VWLOTQADSA-N 487.531 4.706 0 50 JJAA O=C(Nc1c(F)cccc1-n1cccn1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820381 RLCGSIRJTVNMBE-UHFFFAOYSA-N 461.324 4.538 0 50 JJAA CCC[C@@H](C(=O)NCCc1cnc(SC2CCCC2)nc1)n1sc2ccccc2c1=O 2325862522 XDQQQIUOLIBCLE-IBGZPJMESA-N 456.637 4.588 0 50 JJAA Cc1cccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)c1 633832 OXURLTNBHYCKEM-UHFFFAOYSA-N 453.312 4.562 0 50 JJAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 1145647 GJQGZYOAVGACSK-UHFFFAOYSA-N 495.420 4.668 0 50 JJAA Cc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1 2286254 BEMDHQPIWSHLHS-KQWNVCNZSA-N 461.550 4.527 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 2978489 GOWQSQQAFMBEIJ-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1cc3cc(C)ccc3[nH]1)CC2 11839131 ZPGPVWRDLAIWHM-SXOMAYOGSA-N 494.595 4.545 0 50 JJAA COc1ccc(-c2ccc(C(=O)N3CCC(n4nccc4NC(=O)CC(C)C)CC3)o2)cc1 12031466 KWPJLRGMORGDCS-UHFFFAOYSA-N 450.539 4.614 0 50 JJAA O=C(COC(=O)[C@H]1CC=CC[C@H]1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 13845393 TVNOPUPNFVVPJF-BGYRXZFFSA-N 475.324 4.728 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccccc3C)cc12 14741552 PRJPDEUATCRQJF-UWJYYQICSA-N 478.593 4.907 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccsc3)CC2)N1CCc1ccccc1 14742853 LZXFYYNUVQTQOM-UHFFFAOYSA-N 459.615 4.790 0 50 JJAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14748229 YGMQABYQZHAORA-QGZVFWFLSA-N 491.592 4.732 0 50 JJAA CC1(C)C[C@](CCNC(=O)CC[C@]2(Cc3ccsc3)CCC(=O)N2)(c2ccccc2)CCO1 14884734 VQNMMJOQHSPSMC-KAYWLYCHSA-N 468.663 4.753 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)o3)CC2)c1 14977266 LXIYLHAVFHVZLJ-HSZRJFAPSA-N 468.623 4.828 0 50 JJAA Cc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1 15000897 MXAQMZWEJTTYCP-UHFFFAOYSA-N 462.560 4.892 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15008729 DQBACRCIRSBSFV-VFNWGFHPSA-N 473.019 4.769 0 50 JJAA CCn1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(C)cc23)c(C(=O)NCCOC)n1 20215266 KVTAGIQODWDGOV-UHFFFAOYSA-N 485.588 4.672 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@H]2CCCN(C)C2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 39445285 LSNPKBWELAYNGL-HOYKHHGWSA-N 479.671 4.669 0 50 JJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)[C@H]4CCOC(C)(C)C4)c3)CC2)c1C 55042199 FEXHSILWBMMGFT-SANMLTNESA-N 493.692 4.716 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)cc1 239386662 PWHWIYMQADEYQQ-DNVJHFABSA-N 493.357 4.899 0 50 JJAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1858625045 IOSRTORXVFJWQH-UHFFFAOYSA-N 482.311 4.551 0 50 JJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)NC3CC(NCC(F)(F)F)C3)c12 1875318908 ZCVOOCRLRIPPDF-UHFFFAOYSA-N 472.389 4.630 0 50 JJAA Cc1cc(S(=O)(=O)Nc2cccc(-c3cccc(Br)c3)c2)sc1C(=O)O 1875323359 FZLNIUGIECWLKO-UHFFFAOYSA-N 452.351 4.985 0 50 JJAA CCCC1CCC(OC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)CC1 1875343658 PVBKNHFCGLOJFA-UHFFFAOYSA-N 457.592 4.962 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)nc(C)n1 1145139 CKDRLPQLICHSCR-OVCLIPMQSA-N 464.591 4.844 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(C)=O)ccc3OC)C(=O)[C@H]12 1161244 RQGKGXMSHSDFNT-FPWWFTSNSA-N 451.522 4.859 0 50 JJAA COC(=O)c1c(N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCC2 2272660 NZLVWATWXGKGDL-GOSISDBHSA-N 461.798 4.870 0 50 JJAA CCn1ncc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c1C 2794156 LAUCPZLKSXPLBT-UHFFFAOYSA-N 468.892 4.585 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc(C(C)=O)c1C 4290610 MWYZVSCJYQZDHF-UHFFFAOYSA-N 463.552 4.884 0 50 JJAA Cc1nc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1I 6767145 VMQGYOVPZFZOQZ-SECBINFHSA-N 451.091 4.707 0 50 JJAA CCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(OC)cc2nc1N1CCC[C@H](CO)C1 11998226 UPKRTNXILAXTHZ-NRFANRHFSA-N 479.596 4.573 0 50 JJAA O=C1C[C@@H](C(=O)NCc2cc(F)cc(F)c2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 12036979 KHTUFXDEVVGNJI-NSHDSACASA-N 493.894 4.528 0 50 JJAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 12377172 MEMMJGXLTRSCSG-DYESRHJHSA-N 484.522 4.935 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](C(=O)CCc3ccccc3)C2)(Cc2ccc(Cl)cc2)N1 12470860 SJSUQOVHRDWXOG-LXFBAYGMSA-N 481.036 4.752 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 19791080 RCADSTVNVFTFGO-GMAHTHKFSA-N 499.537 4.510 0 50 JJAA CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H](OC(=O)CC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498233 YLSBYTIIDBNZDJ-HQIYQLPUSA-N 459.627 4.707 0 50 JJAA CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1 299829706 LBEJYFVJIPQSNX-SOAUALDESA-N 488.680 4.534 0 50 JJAA in-vitro Cc1ccc([C@H](OC[C@H](O)Cn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2)cc1 684780892 BWTJNCAOMLDUJF-PXDATVDWSA-N 460.599 4.812 0 50 JJAA CCOc1ccc(C(=O)NCc2nc(-c3ccc(-n4cnc5ccccc54)cc3)no2)cc1OCC 1875336917 JTMZZKHQOFUEOT-UHFFFAOYSA-N 483.528 4.803 0 50 JJAA O=S(=O)(c1ccc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)cc1)N1CCOCC1 758045 YISDTXPRXGIIJR-UHFFFAOYSA-N 470.403 4.881 0 50 JJAA Cc1cc(Cl)c(S(=O)(=O)N2CCCc3ccccc32)cc1OCC(=O)NC1CCCCC1 1115751 OSOOJUSHKTZTFH-UHFFFAOYSA-N 477.026 4.618 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2-c2ccccc2)cc1 1141085 DMCUNNVQDZRNIR-UHFFFAOYSA-N 484.585 4.795 0 50 JJAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2Cl)cc1)c1ccccc1 1142051 YXFIANMMKFTCQP-INIZCTEOSA-N 493.412 4.728 0 50 JJAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc(F)cc1 1200718 MOFIORSLUVIYOK-UHFFFAOYSA-N 463.515 4.967 0 50 JJAA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 9262285 FXZBDFRJPOHCAR-RQZCQDPDSA-N 452.315 4.782 0 50 JJAA COc1ccc(-n2c(CCNC(=O)[C@H]3CCOC(C)(C)C3)nnc2SCC2CCCCC2)cc1 12244424 BAXTVHKTMHKLBH-FQEVSTJZSA-N 486.682 4.812 0 50 JJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(OC)c1 12371547 RDAURRDLHOHABT-UHFFFAOYSA-N 465.590 4.815 0 50 JJAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 15777227 HJOUJZYKOSFKGB-GFCCVEGCSA-N 461.640 4.738 0 50 JJAA CC(=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 44154868 CPWPSDGLXXKBKZ-BIYDSLDMSA-N 462.542 4.662 0 50 JJAA in-vitro C[C@@H](c1ccc(F)cc1)N1C[C@H](C(=O)N[C@H](c2cc(Cl)ccc2Cl)[C@H]2CCOC2)CC1=O 1875346436 DJYZFFJCIHEJGU-MDPRTELFSA-N 479.379 4.936 0 50 JJAA CC[C@H](Oc1ccccc1C(C)C)C(=O)N1CCCN(C(=O)c2cnc(C(C)C)s2)CC1 2325829849 UPDVJPPISFEDER-FQEVSTJZSA-N 457.640 4.922 0 50 JJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 671401 VTZDZCHFBRVHRG-OAHLLOKOSA-N 471.406 4.964 0 50 JJAA CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)c1 1152056 VKPZPZLLUQIKEY-UHFFFAOYSA-N 465.966 4.908 0 50 JJAA O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1 8830252 FPGYLAGRFVONHJ-UHFFFAOYSA-N 466.501 4.899 0 50 JJAA aggregator COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1 11910055 OIHGCKFPWAOXSU-NRFANRHFSA-N 451.592 4.863 0 50 JJAA O=C(C1CCN(Cc2ccc3c(c2)OCO3)CC1)N(CCc1ccccc1)Cc1ccccc1 13898360 HCKILWKRQFZKBW-UHFFFAOYSA-N 456.586 4.899 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H]3CCSC3)cnc2n1CC(C)C 14742077 NOJNGPJEJXUHGI-SFHVURJKSA-N 466.607 4.578 0 50 JJAA COc1ccccc1OCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 14998185 ILIQBCUBRCSBIX-XMMPIXPASA-N 492.641 4.758 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2CC)cc1 16346741 WBCJAVXIPSJKLV-UHFFFAOYSA-N 488.610 4.778 0 50 JJAA O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(I)cc1 16425795 ZRTVAWKPPWUBME-UHFFFAOYSA-N 470.310 4.516 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 19596808 ZWLIOLNWONUVEB-UHFFFAOYSA-N 489.641 4.672 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc(OC)c1O 253414660 YCZZFMHHDJOBOZ-OAHLLOKOSA-N 494.883 4.983 0 50 JJAA biogenic C[C@@H](OC(=O)CCc1nnc(-c2cc3ccccc3o2)o1)C(=O)N(C)Cc1nc2ccccc2s1 726218913 PMDDVSBIHPPPLI-OAHLLOKOSA-N 490.541 4.615 0 50 JJAA O=C1CN(/C=C/c2ccccc2)C(=O)N1CC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 728705358 WHMKVZJRNBQRPH-CHHLAKQQSA-N 494.507 4.639 0 50 JJAA CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)N[C@H](C)CC)C(C)C 888088923 XTCINLWCJVCXGR-IBVKSMDESA-N 490.652 4.992 0 50 JJAA CCC[C@@H](C(=O)OCC)n1ccc(=NC(=O)Nc2ccc(Nc3cccc(SC)c3)cn2)[nH]1 1875327868 NRYMHQJOGZMXFB-IBGZPJMESA-N 468.583 4.714 0 50 JJAA NC(=O)N[C@@H](CC(=O)Nc1nnc(Cc2ccc(F)cc2)s1)c1cccc(Oc2ccccc2)c1 1875334112 YOXOPGUCINMROV-NRFANRHFSA-N 491.548 4.799 0 50 JJAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)OC(C)C)ccc3c2=O)cc1OC 942673 ZXCONIJACUGJFD-UHFFFAOYSA-N 466.408 4.826 0 50 JJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc2ccccn12 1099195 STYVQDOCZUTTGL-UHFFFAOYSA-N 456.524 4.504 0 50 JJAA COc1ccccc1N1C(=O)c2ccc(C(=O)OCc3ccc(Br)cc3)cc2C1=O 1121184 BJYVRFUBVOCTEZ-UHFFFAOYSA-N 466.287 4.615 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c(C)c1 1139845 PKNMSYVVVMKUKG-UHFFFAOYSA-N 495.420 4.668 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)c1ccc(F)cc1 1153227 NBPCHALKMGDKIQ-UHFFFAOYSA-N 471.362 4.685 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 1170106 AGKMGVWKFPTIDO-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 2217711 YXNMKLBKSSVUBF-UHFFFAOYSA-N 499.346 4.635 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1 2871321 SLHMUZOPKMNPSQ-UHFFFAOYSA-N 492.519 4.852 0 50 JJAA COc1ccc(F)c(C[C@]2(CCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)c1 11787937 ZWYGTCUPXOTFLR-WNJJXGMVSA-N 474.576 4.906 0 50 JJAA O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1)c1cccc(N2CCNC2=O)c1 12034240 OBFGCOJSMKDLGT-QFIPXVFZSA-N 486.959 4.751 0 50 JJAA CC[C@@H](NC(=O)c1cc(NC(=O)COC)c2c(c1)nc(-c1ccccc1)n2C)c1cccs1 12152068 WLMGZMYDPYZJPA-GOSISDBHSA-N 462.575 4.768 0 50 JJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@H]3Cc4cccc(-c5ccncc5)c4O3)cc2)c1 12212810 LXTKAQGCJMSMQP-XMMPIXPASA-N 494.547 4.730 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](C(=O)CCc4ccccc4)C3)CCC(=O)N2)cc1 14993690 HJVMEIIJRKINAU-GIGWZHCTSA-N 492.685 4.821 0 50 JJAA Cc1c(Br)ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 101697077 XNENVHSWHNBSLW-KCRBMJMASA-N 495.417 4.647 0 50 JJAA O=C(CSc1nnnn1-c1ccccc1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229592533 UCKDMIDBIWTXCI-VMHIWSLOSA-N 486.557 4.764 0 50 JJAA O=C(c1cnc2ccccc2c1C(F)(F)F)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 729894611 NWCRBPMQMHKTOH-UHFFFAOYSA-N 472.444 4.995 0 50 JJAA O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 914599164 VTPCLOLBSREJJA-SANMLTNESA-N 477.520 4.718 0 50 JJAA CCOC(=O)c1ccc(NC(=O)COc2ccc3oc(-c4ccc(OC)cc4)cc(=O)c3c2)cc1 955682 YGNBYGPJDIHNSU-UHFFFAOYSA-N 473.481 4.663 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccccc3c2=O)cc1 1088265 SLTYUZGOXUVEBR-UHFFFAOYSA-N 463.534 4.963 0 50 JJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 1170714 ZOMXZJHZTQTEPV-UHFFFAOYSA-N 495.572 4.827 0 50 JJAA CCn1ncc(CNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1C 2794127 POEHNMRJTZXWLU-UHFFFAOYSA-N 468.892 4.585 0 50 JJAA Cc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 2887452 QPNNTFYPJIJUGX-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)NCCc1ccc(Cl)cc1 8592608 RCXUYSZHBUUFEL-UHFFFAOYSA-N 452.341 4.729 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C1CCN(c2ccc(CC(=O)NCc3ccccn3)cc2)CC1 11912880 PQRMAXPPCOEAMQ-NDEPHWFRSA-N 484.644 4.755 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 11982975 VWVDGPSDKWIKMX-OYHNWAKOSA-N 488.531 4.665 0 50 JJAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12037444 SEOIVKRYZHCGEJ-GDLZYMKVSA-N 466.585 4.656 0 50 JJAA CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O 13124484 NDTCSQAAJUOCJC-UHFFFAOYSA-N 451.577 4.833 0 50 JJAA aggregator CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)s2)c(C)n1 20602716 VZFYTEZPUVRCDR-UHFFFAOYSA-N 472.405 4.566 0 50 JJAA CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12 23549818 VBFJRJQKZJLVNF-UHFFFAOYSA-N 473.367 4.865 0 50 JJAA CCS(=O)(=O)c1ccccc1Oc1ccc(NC(=O)c2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cc1 1875360092 YOWJDXMCBQCYJN-KDURUIRLSA-N 495.601 4.533 0 50 JJAA CS(=O)(=O)Nc1cc(C(=O)N[C@@H](c2cccc(Cl)c2)c2ccccn2)cc(C(F)(F)F)c1 1875360807 LVIVAZRIVLXTDQ-IBGZPJMESA-N 483.899 4.645 0 50 JJAA O=C(O)COc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 934310 GQRIFRDBWRMTEF-UHFFFAOYSA-N 459.170 4.830 0 50 JJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1 1058038 QBTGMKJIHVEGEW-UHFFFAOYSA-N 450.545 4.764 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12 1091378 LRACYKLLBZLHMD-AYIBLLACSA-N 486.365 4.897 0 50 JJAA O=C1NC(=O)[C@@](CCc2ccncc2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccccc1F 1130781 VRPXTZUEZFQOBF-XMMPIXPASA-N 486.330 4.972 0 50 JJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c1C(=O)OC(C)C 2084301 YYQSXGAAYNDMDT-CQSZACIVSA-N 451.516 4.732 0 50 JJAA Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 2812988 CQGJHQOMUWCZRW-XMMPIXPASA-N 497.332 4.607 0 50 JJAA COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1OC 8827426 PGUXKXLVGNFSNN-SFHVURJKSA-N 499.342 4.779 0 50 JJAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 12207079 HOGHEDRCSMNOSS-SETSBSEESA-N 466.581 4.776 0 50 JJAA COc1ccc(C)cc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 14166501 HJIBWVGEZRMBPR-UHFFFAOYSA-N 493.412 4.822 0 50 JJAA CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 14748466 QHSAMCZRJGZYMH-VQTJNVASSA-N 464.528 4.844 0 50 JJAA Cc1ccc2nc(OCc3ccccc3C)c(CNC[C@H](c3cccnc3)N3CCOCC3)cc2c1 19635791 MWPRHWMKPKRGCB-GDLZYMKVSA-N 482.628 4.989 0 50 JJAA CCCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1cccs1 20572865 QMJRYIOYGSFJFZ-UHFFFAOYSA-N 452.989 4.818 0 50 JJAA CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 43196009 BVJSXSQRIUSRCO-UHFFFAOYSA-N 454.640 4.781 0 50 JJAA in-vitro CSc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169775303 WRMNVYRKIALAII-QHCPKHFHSA-N 494.592 4.507 0 50 JJAA O=C1[C@H]2[C@@H](c3cccc(C(F)(F)F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 230041413 JBIMHYZVXXZPDS-PWRODBHTSA-N 456.395 4.896 0 50 JJAA CC1CCN(CCCCNC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2cccc(Cl)c2)CC1 247858706 YVCZKNXALSLEIQ-HUVFLSCGSA-N 460.062 4.742 0 50 JJAA CC[C@H]1NC(=O)N(c2cccc(NC(=O)Cc3cccc(OCc4ccccc4C)c3)c2)C1=O 1460063621 UJUOVSYFSHHWBQ-XMMPIXPASA-N 457.530 4.590 0 50 JJAA C[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)c1ccc(F)cc1F 1875327355 WISHVDRHTSPOAE-WMLDXEAASA-N 460.525 4.667 0 50 JJAA O=C(c1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N1C2CC3CC(C2)CC1C3 1875343484 KUCKMFUHTKHQPM-UHFFFAOYSA-N 479.429 4.875 0 50 JJAA Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 1875346185 WAXZFLPCJMXCSV-UHFFFAOYSA-N 488.531 4.828 0 50 JJAA Cc1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2CCN2CCOCC2)cc1 624257 GNPUUIUGTKJOOH-GYHWCHFESA-N 458.425 4.852 0 50 JJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCC(C(N)=O)CC2)C1 896662 PKMDVLNSEKYPDC-INIZCTEOSA-N 485.625 4.628 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2sc3ccccc3c2Cl)c1 8590179 IMLNCXZYNZBPCQ-UHFFFAOYSA-N 452.985 4.846 0 50 JJAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)Cn2cccn2)C3)s1 12450146 UGVJKJOSESRTBD-UHFFFAOYSA-N 494.642 4.728 0 50 JJAA COc1ccc2[nH]cc(CCNC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)c2c1 13961402 SAVRDPMBNWOXFQ-UHFFFAOYSA-N 479.462 4.878 0 50 JJAA CC(C)c1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 14885246 RQUDRYUEUJXZBO-UHFFFAOYSA-N 476.600 4.682 0 50 JJAA Cc1n[nH]c(O)c1[C@H](c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1c(O)n[nH]c1C 19959550 NYYJCVLNFLCPJP-UHFFFAOYSA-N 473.316 4.867 0 50 JJAA CC1=C(CCN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C3Cc4ccccc4C3)C2)C(C)(C)CCC1 20256509 ZMEUKWLFXBGSTF-WNJJXGMVSA-N 486.704 4.814 0 50 JJAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(Cc4ccccc4-c4ccco4)CC3)C2=O)cc1 20455922 TXQMOHSMLJDLLP-LJAQVGFWSA-N 487.600 4.720 0 50 JJAA C[C@H](CNC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1ccccc1 23360330 IWZQNSPMKDRBNP-JOCHJYFZSA-N 475.608 4.539 0 50 JJAA C[C@@H](C(=O)N1CC[C@H](c2ccc(C(F)(F)F)cc2)C1(C)C)S(=O)(=O)c1ccc(F)cc1 1462215349 CURPKNOCOVNWSI-IFXJQAMLSA-N 457.489 4.801 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2nnc(C)s2)cc1F 1775965142 FVQKYNOSEHRYQN-QZTJIDSGSA-N 463.538 4.979 0 50 JJAA O=C(C[C@@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O)Nc1ccc(F)c(Cl)c1 1848442827 KVCXRSOIBNIKLE-GFCCVEGCSA-N 480.352 4.613 0 50 JJAA CN(Cc1cc(Cl)cc(Cl)c1)C(=O)COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 1875346381 BVIVMLKXQUXKAP-SFHVURJKSA-N 485.367 4.701 0 50 JJAA COc1ccc(NC(=O)[C@H](Oc2cc(Cl)ccc2Cl)c2ccccc2)cc1OCC(N)=O 1875360605 JNHHPFDYYUOUQT-JOCHJYFZSA-N 475.328 4.625 0 50 JJAA O=C(N[C@H](c1ccc(-c2nn[nH]n2)cc1)c1cccc(Cl)c1)c1cnoc1Cc1ccccc1 2325825375 NRRXJXVCHHPNED-HSZRJFAPSA-N 470.920 4.618 0 50 JJAA O=C(N[C@H](CO)c1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2cccc3cnccc23)nn1 2325862448 URGSDFVZLRXHAI-AREMUKBSSA-N 483.959 4.658 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 949955 YGMOPPWLUUCHJU-UHFFFAOYSA-N 479.945 4.541 0 50 JJAA CC[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc2ccccc12 1080508 CLBLLWINBNFLEZ-QFIPXVFZSA-N 458.587 4.731 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 1226912 LNSYRSYBSVNHER-UHFFFAOYSA-N 489.347 4.509 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=S)N[C@H]2CCCc3ccccc32)c(C(=O)OC)c1C 2857285 ZYNRPWMXUDBRGV-KRWDZBQOSA-N 459.637 4.689 0 50 JJAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(SC)c3)n2C)cc1C 2857999 VQXHZXISOIYIQC-UHFFFAOYSA-N 456.637 4.760 0 50 JJAA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3cnn2c1C(=O)c1ccc(Br)cc1 4542285 GYNLRNVEWGBAMH-UHFFFAOYSA-N 495.329 4.834 0 50 JJAA COC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OC)c(Cl)c1)C(=O)c1ccccc1S2 8609540 YZMPVHPHLRHMBU-UHFFFAOYSA-N 482.945 4.885 0 50 JJAA Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)oc2c1 8612437 TVIINHCTJQZJBW-UHFFFAOYSA-N 473.554 4.619 0 50 JJAA CCCN(CCC)C[C@@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2ccccc2c1 9428123 GZROMFDYNOTMLO-RUZDIDTESA-N 454.636 4.826 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1)c1ccc(N2CCCC2)cc1 11786992 KCBPSRDCHGEXRP-MHZLTWQESA-N 461.650 4.663 0 50 JJAA O=C(c1ccc(N2CCC(NCC3(c4ccccc4)CCCCC3)CC2)cc1)N1CCOCC1 11790486 UMARGOAFQUTWDC-UHFFFAOYSA-N 461.650 4.620 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@@H](C)c2nccs2)c(CCc2ccccc2)n1Cc1ccccn1 12244194 ZKIDRBLGHFFPEZ-FQEVSTJZSA-N 472.614 4.675 0 50 JJAA Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)nn12 13644461 PCQYDMHOYPXNKU-UHFFFAOYSA-N 487.633 4.923 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 15768880 VABRJRAHPZLBOE-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA Cc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16362943 OWSWSFWQGGJQAN-UHFFFAOYSA-N 452.620 4.868 0 50 JJAA COc1ccc(CCC(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)cc1OC 20452766 CPQURHRPCJQQDV-HHHXNRCGSA-N 478.564 4.528 0 50 JJAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@@H](Cc3ccccc3)N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc21 100115880 GNEJUACCNLTVQV-OTNCWRBYSA-N 472.585 4.986 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239433100 XFDIIEZJUSJMNS-QDYOMNNKSA-N 481.379 4.596 0 50 JJAA COc1cc(O)ccc1CN1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 299786473 KSFVKOHHSPWGRW-HHHXNRCGSA-N 480.628 4.537 0 50 JJAA COC(=O)C[C@@H](c1ccc(-c2ccc(F)c(Cl)c2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090080 ADBNRXGUECEDML-KRWDZBQOSA-N 499.926 4.576 0 50 JJAA Cc1[nH]nc(-c2ccccc2)c1C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857703948 XIELJMONUKYPBC-DEOSSOPVSA-N 486.616 4.624 0 50 JJAA Cc1nsc(NC(=O)C(=O)NCc2ccccc2-c2ccc(CN3CCCC3)cc2)c1Cl 1875322673 AIKQZUIMWXJNIY-UHFFFAOYSA-N 469.010 4.623 0 50 JJAA Cc1ccncc1CCNC(=O)c1cc(N2CCC(CN3CCCCC3)CC2)nc2ccccc12 2325825529 TXZHNGDGKBDRAV-UHFFFAOYSA-N 471.649 4.613 0 50 JJAA COc1cc2c(cc1OC)CN(CC(=O)N[C@H](COc1ccccc1)c1ccc(Cl)cc1)CC2 2325874540 QDZGMGXVRUGINB-XMMPIXPASA-N 480.992 4.652 0 50 JJAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 674323 KGZLKMUGKLJIDQ-DZGCQCFKSA-N 466.261 4.953 0 50 JJAA O=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccccc1I 1124966 WKFWQHHZMOHXPO-UHFFFAOYSA-N 492.334 4.622 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1Cl 1146099 JUUUUMDLMRWWPG-UHFFFAOYSA-N 474.751 4.779 0 50 JJAA COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)c(Br)c(OC)c1OC 1159980 RGBFMPIAUPTANN-UHFFFAOYSA-N 499.361 4.657 0 50 JJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 1170816 UNCMPXDHOZCOEZ-MRXNPFEDSA-N 464.777 4.637 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1198170 NYJPWHHIXHXUKR-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 1207532 IVBQRPZIMAJGPG-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA CCNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)c(Cl)ccc23)cc1 6017571 FLNLOBQMDHZMRP-UHFFFAOYSA-N 480.977 4.809 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1 8767579 RBRTVCDBBHKXTM-UHFFFAOYSA-N 467.323 4.843 0 50 JJAA CC(C)CC[C@@]1(C2CCN(C(=O)CCC3CCCC3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11783449 DQCSZWQFWNMYSH-MHZLTWQESA-N 468.642 4.517 0 50 JJAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1cccc(-c3cccc(F)c3)c1)CC2 12152357 MXZDVLWGRVCXGB-AREMUKBSSA-N 471.576 4.879 0 50 JJAA CC(=O)c1ccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccco2)cc1 12380118 LYHOCQLUSRQIMZ-CPNJWEJPSA-N 453.292 4.654 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccc(OCC(C)C)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1 12382356 JSHYUASICBLXQB-MYYYXRDXSA-N 488.540 4.838 0 50 JJAA COCCN(Cc1ccc2c(NC(=O)c3c(F)cccc3Cl)c(C(=O)OC)sc2n1)C(C)C 14888691 YVPFIAWYZHXIAM-UHFFFAOYSA-N 493.988 4.985 0 50 JJAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)CCc1ccccc1OC 14995223 UMNSDASBJSLADH-UHFFFAOYSA-N 461.606 4.760 0 50 JJAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccc(F)c(F)c1)C3 20993129 TZJCSXMTGXOLLW-GOSISDBHSA-N 481.568 4.635 0 50 JJAA CNC(=O)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1CC(c1ccccc1)c1ccccc1 32541341 SGMABZNDKRBTLB-FIBWVYCGSA-N 463.625 4.950 0 50 JJAA O=C(NC1CC1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(C(F)(F)F)cc1 52606437 CJAZCUXERDFHCT-PXNSSMCTSA-N 460.525 4.596 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239030624 CDEKWQCTNKVVHW-XYNCURNNSA-N 453.325 4.803 0 50 JJAA Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@@H]4CCCN5CCCC[C@H]45)c(C)c3cc2c1C 253407390 JVMVWVXRFNTOQS-WMZHIEFXSA-N 450.579 4.730 0 50 JJAA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc(OC)c1O 253409752 MIUHJWGZWDXUMJ-QGZVFWFLSA-N 462.429 4.763 0 50 JJAA biogenic CCS(=O)(=O)c1ccccc1Oc1ccc(NC(=O)NC[C@H](c2cccc(OC)c2)N(C)C)cc1 1875324798 BNAFDEKSCBABLN-HSZRJFAPSA-N 497.617 4.706 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)NCc1cccc(C(=O)N(C)C)c1 2325727575 MLTZYSDJOKKXJA-UHFFFAOYSA-N 479.795 4.832 0 50 JJAA CCn1nc(C)c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)c1C 643360 CJKOWYMGOCGKMC-UHFFFAOYSA-N 462.579 4.507 0 50 JJAA COC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc(C(=O)N(C)C)c1C 651603 YYEOCMLELTWXGE-UHFFFAOYSA-N 450.969 4.974 0 50 JJAA Cc1ccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3ccc(C)cc3C)cc2)c(C)c1 827981 VSKQOPFVRXKZMF-ZEQRLZLVSA-N 464.606 4.624 0 50 JJAA COc1ccc(-c2c3c(nc4sc(C(=O)NC[C@@H]5CCCO5)c(N)c24)CC(C)(C)CC3=O)cc1 1098232 CYWNRQJZXDDGCB-INIZCTEOSA-N 479.602 4.618 0 50 JJAA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1cc(Cl)ccc1Cl 1164019 YHYMXWYVPRBFCT-UHFFFAOYSA-N 475.191 4.983 0 50 JJAA Cc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1C 1165936 WNNPPBGGAUOYDH-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2CC)sc2c1CCCC2 2695016 HBTMZRLUPCVPEI-UHFFFAOYSA-N 476.649 4.874 0 50 JJAA O=S(=O)(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc(Br)s1 2804344 RITDSHGQKMTSOO-UHFFFAOYSA-N 466.304 4.575 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Br 2845521 LJJRLLVBPUWZLT-UHFFFAOYSA-N 494.389 4.672 0 50 JJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1 8603411 NUISWLMLSIBMHU-QHCPKHFHSA-N 465.550 4.593 0 50 JJAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cc4ccccc4o3)CC2)[C@H]1OCCOC 12244473 YYNYEIRLLXCBMU-SXOMAYOGSA-N 462.590 4.579 0 50 JJAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)CCc1c[nH]c3ccccc13)CC2 14540025 GBJNAQUCTQRTKD-UHFFFAOYSA-N 484.600 4.691 0 50 JJAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc(C)cc2)cc1 16382963 JZSBUASJNXRRSE-VWLOTQADSA-N 499.567 4.846 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1Cl 20599359 BVPUQBUWUKHWIL-RXVVDRJESA-N 453.936 4.616 0 50 JJAA COc1ccc(C2(CNC(=O)C[C@H](c3ccccc3)c3ccccc3O)CCOCC2)cc1OC 22135273 IUFXFQGCEMQXDZ-XMMPIXPASA-N 475.585 4.796 0 50 JJAA CN1CCN(C(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc21 1875345778 IXTVDIKDJHQKEC-UHFFFAOYSA-N 475.492 4.603 0 50 JJAA CN(C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 1875361957 JMBBVPUQYGUMAK-QHCPKHFHSA-N 480.609 4.522 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 797682 CRNJYZUSYLCDSJ-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA Cc1nn(Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)c(C)c1Cl 1069254 ZHVZPPGIOOWDIE-UHFFFAOYSA-N 487.025 4.629 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 1143549 MWOKTMZXHUNDOG-UHFFFAOYSA-N 466.456 4.674 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccccc5Cl)o4)nc3c2c1C 2799817 SGJLAEXVVYYCAT-UHFFFAOYSA-N 454.895 4.926 0 50 JJAA COc1cc(C[C@@H](C)NC(=O)CCc2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1 4571364 CXKBBPDKUICITI-HXUWFJFHSA-N 493.600 4.980 0 50 JJAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1 8687434 OHBSDIPNSYNJJI-GOSISDBHSA-N 474.841 4.735 0 50 JJAA aggregator Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(F)c(F)c2)CC3)c1 12190729 YMMRDLVJYFYCNJ-DEOSSOPVSA-N 481.591 4.749 0 50 JJAA COc1ccc2cc(CNCc3cnn(-c4ccccc4)n3)c(=O)n(Cc3ccccc3Cl)c2c1 12191607 VIJGUPXDEIXCQN-UHFFFAOYSA-N 485.975 4.582 0 50 JJAA COc1cc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(OC)cc1Cl 13882196 BZJSOBSSIHMOOQ-GWEVUABKSA-N 451.354 4.536 0 50 JJAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OCC1(C)COC1 14883129 HXLQYQDEJBPKLY-OAQYLSRUSA-N 493.522 4.951 0 50 JJAA COc1ccccc1[C@H]1Cc2c(C(=O)N[C@@H]3CCOC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14980440 HTOXCUQCJPRKIT-UZUQRXQVSA-N 497.016 4.716 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc(O)c(Cc3ccccc3)c2=O)cc1 17945615 HYSFQIFVKUCJHY-UHFFFAOYSA-N 487.581 4.577 0 50 JJAA CCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 19830686 FYVSPGFEVWKOFT-NDEPHWFRSA-N 497.639 4.905 0 50 JJAA O=C1[C@H]2[C@@H](c3cc4ccccc4nc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 138610319 VGXXSSLSPZIDOU-YTFSRNRJSA-N 455.901 4.939 0 50 JJAA CO[C@@]1(C)O[C@]2(C)CO[C@H](c3ccccc3)O[C@@]2(C)[C@](C)(O)[C@]1(C)O[C@]1(C)OC[C@H](C)[C@H](C)[C@@H]1C 257346842 BHHCZUBJUMCTLK-XAOURROQSA-N 492.653 4.823 0 50 JJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 263618034 QYGBMYZSBMSFFM-GOSISDBHSA-N 453.296 4.643 0 50 JJAA Cc1cc(C)c([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1C 263618763 VKHILIOYAHNNSU-JOCHJYFZSA-N 452.352 4.584 0 50 JJAA O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1075131 SCOOMNDVQUKICC-UHFFFAOYSA-N 473.554 4.691 0 50 JJAA CCn1cc(-c2ccnc(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)n2)c(C)n1 2730124 CBTLLHIXNWSRML-UHFFFAOYSA-N 453.902 4.654 0 50 JJAA Cc1nonc1CSc1nc2ccccc2c(=O)n1CCCn1nc(C(F)(F)F)cc1C1CC1 2741187 IZXSGTKLWSAVSS-UHFFFAOYSA-N 490.511 4.563 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccc(Cl)cc3)cc2)cc1 2858543 UYUZBILPNGLYDO-UHFFFAOYSA-N 461.996 4.636 0 50 JJAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1cccc(Cl)c1 2978918 DCXBIALIPQXVGX-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA COc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1 12158830 GRDVYRUIAVZEOZ-XMMPIXPASA-N 487.643 4.748 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@H](C)c2ccco2)c(CCc2ccccc2)n1Cc1ccccn1 12244547 DJCBSHXZXHTPFN-OAQYLSRUSA-N 455.558 4.811 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCCc3ccccc3)cnc2n1C[C@@H]1CCCO1 14747122 BLDVEKZWYHMRTF-QHCPKHFHSA-N 498.583 4.909 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 14987832 UPJWVSLMDASQML-KDYSTLNUSA-N 484.637 4.837 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)c1 14992724 DIVWKFCRNNRHLD-HNAYVOBHSA-N 459.970 4.649 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(F)cc2F)C4)cs1 15004565 ZHIJBSHSMYNHFS-MLGOLLRUSA-N 472.586 4.758 0 50 JJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N1CCN(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)CC1 16247223 CNKBXMXPTYRIIV-BHTHQVBYSA-N 468.252 4.840 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(O)c(OC)c4)CC3)ccc21 19889979 JKKFBAUOTAGHQL-UHFFFAOYSA-N 459.590 4.855 0 50 JJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccoc3)N(Cc3cc(F)ccc3F)C2)cc1 55575986 HJWCPKYJFDFZGV-VWNXMTODSA-N 472.557 4.960 0 50 JJAA COc1cccc2c1O[C@]1(C(=O)Nc3ccc(Br)cc31)N1N=C(c3ccccc3)C[C@@H]21 170619017 XMUSUTUPUVPMAB-GBXCKJPGSA-N 476.330 4.806 0 50 JJAA C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@H]1CCC(=O)N(c2cccc(F)c2)C1 1349910107 AVKVSMHWINSQSC-LDBYXDLTSA-N 464.459 4.576 0 50 JJAA CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857524684 WMVOSIJHOFFXPO-UTZSKNMTSA-N 471.682 4.863 0 50 JJAA CCc1ccc(CN(C(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 1857799692 UHTJJLAWZBXAND-HSZRJFAPSA-N 496.629 4.829 0 50 JJAA O=C(c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1)c1cccc(F)c1 717290 GJMIGLHZVDFGED-UHFFFAOYSA-N 467.338 4.782 0 50 JJAA COc1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 1074463 XBKDKTAYMCEWTA-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1081450 IHZFLORRBDPBPS-UZUQRXQVSA-N 480.561 4.768 0 50 JJAA O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Oc2ccccc2)cc1 2843103 HXKVALRIDJZVIU-UHFFFAOYSA-N 451.331 4.703 0 50 JJAA CCOc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2973209 MCNDRQXIWTZCAM-UHFFFAOYSA-N 467.031 4.731 0 50 JJAA C/C=C/c1ccc(OCCOCCOc2ccccc2I)c(OC)c1 2985571 ZEUNJLMSLBWMSA-ZZXKWVIFSA-N 454.304 4.807 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 6491914 YHWAAWCCJAQEHS-YBFXNURJSA-N 490.375 4.936 0 50 JJAA CCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(CC)cc3)cc3cc4c(cc32)OCO4)cc1 8594333 ISVDBAKYSPGOSN-UHFFFAOYSA-N 499.567 4.942 0 50 JJAA CN(C(=O)C1CC1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12452526 PFFLWVMJSBCRIP-VISBSAOHSA-N 452.545 4.696 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3cccs3)cc12 14532636 FRRZZJQAPFTRGP-UHFFFAOYSA-N 492.601 4.714 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1 14954212 XZKKADJXEWERIL-RUZDIDTESA-N 461.631 4.698 0 50 JJAA Cc1cccc([C@@H]2CCCN(C(=O)C[C@]3(c4cccc(C(F)(F)F)c4)CC(=O)N(C4CC4)C3=O)C2)c1 14994205 WPEGYHZKSSAUGV-NFQMXDRXSA-N 498.545 4.969 0 50 JJAA COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(Cc2ccc3cc(NC(C)=O)ccc3n2)C1 15074132 LYAZMPSHOXKQOO-SFHVURJKSA-N 451.954 4.950 0 50 JJAA O=C(NC(=S)Nc1cccc2c(O)cccc12)c1cc(I)ccc1Cl 16447763 MUACTBVQSFSYTI-UHFFFAOYSA-N 482.730 4.930 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccc(F)cc2)cc1 16448697 DREIADIIIMQDRX-UHFFFAOYSA-N 492.956 4.720 0 50 JJAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@@H]1c1ccccc1 39959677 ZAGGWKOZPJKPBU-XMMPIXPASA-N 479.671 4.593 0 50 JJAA COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1OC 55526916 CJCILDAYTFBPCX-UHFFFAOYSA-N 465.981 4.932 0 50 JJAA COc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1 216255418 HEDKTUDCXUIOAP-WUEYEGCSSA-N 493.985 4.796 0 50 JJAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](c3nc(-c4ccc(F)cc4)nn3[C@@H]3CCOC3(C)C)[C@@H]2C1 1875348344 NWBDTCQXTSBNNB-MTFMMBMASA-N 456.562 4.795 0 50 JJAA CC(C)c1ccc(N2CC[C@H](C(=O)N3CCCC[C@H]3c3cn([C@H](C)c4ccncc4)nn3)C2=O)cc1 1875362850 WDHSEKKAZHQQOY-PSUQPPDWSA-N 486.620 4.513 0 50 JJAA CC(C)[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1(CO)CC=CC1 2325861297 LQUVLJFBUUFAKC-MHZLTWQESA-N 481.600 4.625 0 50 JJAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 1142467 NTUQTPCSINLCHS-UHFFFAOYSA-N 451.777 4.937 0 50 JJAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1nnnn1-c1ccccc1)c1ccccc1 1167589 RLEAHGFFWIAKOM-RPWUZVMVSA-N 485.594 4.682 0 50 JJAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 2879983 UJWOSFNCXQCEAM-UHFFFAOYSA-N 466.559 4.760 0 50 JJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)CCc3nc5ccccc5[nH]3)CC4)ccc2s1 12047941 RNGNOTGDHQANOK-SFHVURJKSA-N 473.602 4.681 0 50 JJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)Cc1csc(-c3ccccc3)n1)CC2 12126123 YLMLEYVRVFSGGH-XMMPIXPASA-N 497.624 4.806 0 50 JJAA CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cs1 12570701 FUTPDJYYEZVVJK-UHFFFAOYSA-N 450.608 4.946 0 50 JJAA O=C([C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1)N1CCCC1 14746440 BUBRDRYGLBHWLU-FCHUYYIVSA-N 460.540 4.887 0 50 JJAA COC(=O)c1cc(CNC(=O)[C@@H]2CCOC(C)(C)C2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 15000564 YKRVKNDDIJSYHX-GOSISDBHSA-N 499.007 4.618 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)=N1 16700000 PJAHATGIEUXKJX-RPXHZFJKSA-N 493.437 4.555 0 50 JJAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OC 28627974 CWAUPILACBZTOE-YBFXNURJSA-N 476.385 4.860 0 50 JJAA C[C@H]1COC[C@@H](C)N1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3[C@@H](C)COC[C@H]3C)cc2)cc1 37246190 AUJCRXRWNRSLNF-FXELSEDVSA-N 480.609 4.560 0 50 JJAA COc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2S(C)(=O)=O)c1 170618369 TVLMYDXQRZWQJL-HSZRJFAPSA-N 478.599 4.720 0 50 JJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 230009422 NPBGRLJUVXLFSL-DCFHFQCYSA-N 476.529 4.972 0 50 JJAA CN1C[C@H](c2ccccc2Br)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 247962240 FIHWJNJCWJJMIF-BAEUJYSMSA-N 489.369 4.587 0 50 JJAA COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)c4nc(O)c5ccccc5n4)nnc23)c1 499905181 IYBFEEWZMKYZGK-OAHLLOKOSA-N 496.552 4.544 0 50 JJAA C[C@H]1C[C@@H](c2ccc(Br)cc2)CN1Cc1nnc(C(=O)Nc2ccccc2)s1 1460612528 VTCNGHSECCILIU-GOEBONIOSA-N 457.397 4.931 0 50 JJAA COc1ccccc1[C@H]1CCN(c2ncnc3c2cnn3-c2cccc(Br)c2)C1 1776002731 AGFVTAGARQWTAA-HNNXBMFYSA-N 450.340 4.581 0 50 JJAA Cc1cc(C)cc(OCC(=O)Nc2cc(NC(=O)COc3cc(C)cc(C)c3)cc(C(=O)O)c2)c1 2846442 LIEQJIUJVAKWND-UHFFFAOYSA-N 476.529 4.653 0 50 JJAA Cc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2883974 FOMHAJYPTYMTAD-UHFFFAOYSA-N 493.025 4.891 0 50 JJAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCCC(c3ccccc3)c3ccccc3)c2)s1 11783876 OOYFOHPCTOSVGT-UHFFFAOYSA-N 486.597 4.738 0 50 JJAA Cc1cccc(CN2CCC(c3nnc(SCCc4ccccc4)n3C[C@@H]3CCCO3)CC2)n1 12135699 JSJJZQZWNSPKFQ-VWLOTQADSA-N 477.678 4.875 0 50 JJAA Cc1ccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c(C)c1 12181939 HOOMMLSRKIGRIW-NDEPHWFRSA-N 488.657 4.662 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cccc(F)c1)CC2 14538092 JVDVYDZVSUCTGV-UHFFFAOYSA-N 489.591 4.814 0 50 JJAA COc1ccc(-n2c(CNC(=O)c3cc(OC)cc(OC)c3)nnc2SCc2ccccc2)cc1 15009122 GWKXXGXXRVRMNT-UHFFFAOYSA-N 490.585 4.515 0 50 JJAA COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O[C@@H](C)C(=O)O 16225481 DHLNPVXHXYTJDJ-HCGGYXKBSA-N 465.886 4.576 0 50 JJAA Cc1c(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)oc2ccc(Br)cc12 16391777 FKAGEHGUHHGWMJ-KRWDZBQOSA-N 496.810 4.987 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H]([C@H](C)CCC(=O)O)CC[C@@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257347242 BKPNMUHLOXZELU-BBELTFAOSA-N 492.653 4.590 0 50 JJAA COc1ccc(CCN2C[C@H](c3nc(-c4ccccc4OCc4ccccc4)no3)CC2=O)cc1OC 904463027 HHIHYBJCMIPPOX-JOCHJYFZSA-N 499.567 4.891 0 50 JJAA COc1ccc(Br)cc1C[C@H](CO)CNC(=O)C1(c2ccc(C(C)(C)C)cc2)CC1 1875362719 PUJARIDMEHWOLU-KRWDZBQOSA-N 474.439 4.754 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H](Cn1ccnc1)c1ccccc1 2325850224 QETGQGNBWYVJAI-OAQYLSRUSA-N 460.925 4.747 0 50 JJAA COc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccc(Br)cc4)ccc32)cc1 1131042 AYGCTGQBHVJUTH-UHFFFAOYSA-N 458.337 4.597 0 50 JJAA COC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CC[C@H](C)C2 1772342 OZIOJADAAJOQIG-NSHDSACASA-N 472.617 4.648 0 50 JJAA Cc1cc(OCCCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(C)c1Cl 1787147 IUMYVFMQMOJXNZ-UHFFFAOYSA-N 452.985 4.768 0 50 JJAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1 2853691 OLHCLCBAHCITQB-UHFFFAOYSA-N 491.598 4.665 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(Cl)ccc2Cl)cc1 2876848 ZQZSGTFFQHSTOH-UHFFFAOYSA-N 493.368 4.865 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccccc3)CC2)c1 12246756 OUBUDYXVHNVFHV-XMMPIXPASA-N 464.635 4.927 0 50 JJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 13402514 IAXLNDLIOVTHQA-HXUWFJFHSA-N 477.582 4.956 0 50 JJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2 14878648 FVKZSCQYYLHDIX-QFIPXVFZSA-N 492.959 4.620 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 14987990 RFNVOYMDASAHPC-ZCYQVOJMSA-N 492.616 4.813 0 50 JJAA Cc1nc(CC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)cs1 15003657 AHTGCRIFRSDRBL-UHFFFAOYSA-N 459.616 4.703 0 50 JJAA COc1ccccc1-c1nc2cc(F)ccc2cc1CN(C[C@@H]1CCCO1)C(=O)c1cc(C)nn1C 15009264 IMGGCBRHGXZQNM-QFIPXVFZSA-N 488.563 4.913 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)sc21 20616151 GSQQSEUCLRPJHY-UHFFFAOYSA-N 457.840 4.943 0 50 JJAA CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 32107131 CVHUOBYFXKHVJR-AEEDLNABSA-N 462.542 4.643 0 50 JJAA biogenic,in-vitro CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(C)c(C)c2)N3)[C@@](O)(C(F)(F)F)C1 169620065 DZPFFNRILRVXFC-ALKREAHSSA-N 489.420 4.633 0 50 JJAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(Cl)cc1 239338998 LOMUUFFBUPDDFP-HOKHCIIBSA-N 457.954 4.687 0 50 JJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)ccc21 728221744 VBRDVLBMKQLHFY-KAYWLYCHSA-N 496.563 4.561 0 50 JJAA O=C(O)c1cc(Br)cc(NCc2cnn(-c3ccc(Br)cc3)c2)c1 1875327056 XEZBBTRCFQCOKG-UHFFFAOYSA-N 451.118 4.708 0 50 JJAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)c(OC)c1 848670 DFCINRBWPAXKFH-UHFFFAOYSA-N 456.424 4.993 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cc(C(F)(F)F)ccc1Cl 1164777 VMTLZJOSNUJZGL-UHFFFAOYSA-N 485.709 4.526 0 50 JJAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 2132484 VOHMRDLJBPTXHQ-UHFFFAOYSA-N 471.406 4.966 0 50 JJAA COc1ccc2c(c1OC)C(=O)N(c1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)C2 2800144 MCIASKUGDGSNOQ-UHFFFAOYSA-N 465.346 4.746 0 50 JJAA CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1 9226869 SVVLPAFEGGVSAD-UHFFFAOYSA-N 476.649 4.503 0 50 JJAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 11788136 YXZAPIPJPMDJPW-FQEVSTJZSA-N 463.607 4.661 0 50 JJAA C[C@H](CCCC(C)(C)O)NC1CCN(c2ccc(NC(=O)Cc3cccc(F)c3)cc2)CC1 12152456 HQYWXOODBZFDLH-HXUWFJFHSA-N 455.618 4.895 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC(Oc3ccccc3Cl)CC2)(Cc2ccc(F)cc2)N1 12204554 GWERZKUWEALOQF-VWLOTQADSA-N 458.961 4.521 0 50 JJAA CC(=O)c1cccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 12380206 CJPDMFAKIKEMRV-UHFFFAOYSA-N 468.600 4.586 0 50 JJAA Cc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641233 ZSBMRLUVBDEVSN-UHFFFAOYSA-N 490.947 4.538 0 50 JJAA C[C@H](CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1)c1ccccc1 14535815 JJZFCFPTAFSZGV-HSZRJFAPSA-N 468.601 4.684 0 50 JJAA CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2 14540798 PMVOHHLLRMCKFX-UHFFFAOYSA-N 455.558 4.908 0 50 JJAA CC[C@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1 14997976 BWUNHAPDLXAHMQ-QFIPXVFZSA-N 477.649 4.930 0 50 JJAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=N1 16700452 MGDZHZGIVSTADI-FJWZAKCXSA-N 480.655 4.619 0 50 JJAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1 18155431 RIVCMCUBHXBSJC-ULBZPVTCSA-N 476.454 4.536 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226837879 GFCNEFJUJNWCDF-OSSDZZHWSA-N 466.512 4.696 0 50 JJAA O=C1[C@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@]3(Cl)[C@]1(Cl)[C@@]5(Cl)[C@@]24Cl 245205029 LHHGDZSESBACKH-OJTYXXKVSA-N 490.639 4.618 0 50 JJAA in-vitro O=C(CCCCCn1cnc2ccccc2c1=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253410214 MZHGYOVVCJGYIO-SANMLTNESA-N 465.557 4.739 0 50 JJAA CC[C@H](CCNC(=O)Cn1c(Cc2cccc3ccccc23)nc2ccccc21)N1CCCC1=O 1875252954 UKWTVAMRKDSCCP-HSZRJFAPSA-N 468.601 4.688 0 50 JJAA O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(Br)cc1 678046 JBQYZNPAOXOTFJ-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1 1116425 BFRUVQKKRZYOAY-UHFFFAOYSA-N 482.583 4.840 0 50 JJAA O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2079176 AUPBDWOQNYXPAK-OAQYLSRUSA-N 456.325 4.761 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc(C(=O)Nc2cccc(Cl)c2)c1C 2191900 JKAUUPNCOMICPC-GOSISDBHSA-N 496.866 4.952 0 50 JJAA Cc1nn(Cn2cc(Cl)cn2)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2F)o1 2795302 NTFRFPGKCXWIPC-UHFFFAOYSA-N 461.856 4.558 0 50 JJAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3142360 AVQXAEZZPKDZFE-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA CCOC(=O)N1CCN(Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)CC1 12413560 IJKNENKWBWWALG-UHFFFAOYSA-N 472.014 4.514 0 50 JJAA Cn1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c(=O)c2ccccc21 12702470 ZXOFAOZBSVCULH-HSZRJFAPSA-N 450.538 4.941 0 50 JJAA CC(=O)Nc1cc(CNCc2ccc(N(C)c3ccccc3)cc2)cc(C(=O)N2CCCC2)c1 14993402 QHIDPOJMHVWENG-UHFFFAOYSA-N 456.590 4.939 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC[C@@H]4CCCN5CCCC[C@@H]45)cc3n2)cc1 15319779 PVOVSLQURVPQML-UWJYYQICSA-N 488.510 4.845 0 50 JJAA Cc1ccc2nc(OCc3ccccc3C)c(CNC[C@@H](c3cccnc3)N3CCOCC3)cc2c1 19635796 MWPRHWMKPKRGCB-LJAQVGFWSA-N 482.628 4.989 0 50 JJAA Cc1ccc2oc(-c3ccc(NC(=O)NCc4ccc(N5CCCS5(=O)=O)cc4)cc3)nc2c1 1875329975 MVWOYUCSAIBEJL-UHFFFAOYSA-N 476.558 4.665 0 50 JJAA CCOc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 642107 QHPKPHRDKHEOSR-UHFFFAOYSA-N 452.576 4.532 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1 1176016 ZUFBABYGWRLRJQ-ZWKOTPCHSA-N 459.727 4.724 0 50 JJAA Cc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc1 2291986 PDAXONQSACKZAG-UHFFFAOYSA-N 483.387 4.745 0 50 JJAA CCCCn1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cn1 2881932 VHBZVIBWLAGYFV-HNAYVOBHSA-N 476.459 4.521 0 50 JJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCc1ccccc1 2965922 XZWRYBYUVFPTHO-UHFFFAOYSA-N 463.386 4.548 0 50 JJAA Cc1ccc(CN(C)C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)cc1 11787395 AVUUHEISSNHMKU-AREMUKBSSA-N 452.982 4.636 0 50 JJAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O 12034535 PQVRIBJOURZHSQ-QHCPKHFHSA-N 469.585 4.523 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 12854200 JIHJSEVFGJVOTQ-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@@H](C)CCc1c[nH]c3ccccc13)CC2 14747763 ABQVURHUEHSBMY-NRFANRHFSA-N 488.632 4.817 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@H](C)Oc4ccccc4)c(C)o3)cc2)o1 14974195 JTFSRELNOHMBLM-SFHVURJKSA-N 489.528 4.725 0 50 JJAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccco2)C1 14994532 CQIGFPWGNLYHHF-FQEVSTJZSA-N 476.573 4.945 0 50 JJAA Cc1cccc(NC(=O)/C(=C\c2ccc(C)o2)NC(=O)c2ccccc2I)c1 15723142 FFCRUFLMACBSEM-DEDYPNTBSA-N 486.309 4.911 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1O 16115001 GOMLIVSVIXGHPT-NVMNQCDNSA-N 491.363 4.537 0 50 JJAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CCC3)c1 19774321 BCGLCECNVJYMAR-UHFFFAOYSA-N 459.615 4.756 0 50 JJAA Cc1cc(Oc2coc3cc(OC[C@H](O)CN4C[C@H](C)O[C@@H](C)C4)ccc3c2=O)cc(C)c1Cl 170626129 CFBJYVZHHHPJHK-GBESFXJTSA-N 487.980 4.704 0 50 JJAA Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)n2)cc1 245242227 LRPPMBWLWVXPTL-PYSZQBSGSA-N 481.577 4.928 0 50 JJAA CN(C)c1ccc(-c2nc(Cc3ccc4nn[nH]c4c3)n([C@@H]3CCOC(C)(C)C3)n2)cc1Cl 1875347718 DENYPJKXVRSAFB-QGZVFWFLSA-N 465.989 4.657 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 722192 PZOZQESHMPCMTI-UHFFFAOYSA-N 458.543 4.780 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cccc(C(F)(F)F)c2)cc1 1174021 TTWOITRPOUJBIG-UHFFFAOYSA-N 476.520 4.834 0 50 JJAA O=C1C2=C(C(c3ccc(Cl)cc3)=NCCN2)[C@H](c2cccnc2)N1c1ccc(Br)cc1 1404893 VMGFHLULMVHHSZ-QHCPKHFHSA-N 493.792 4.932 0 50 JJAA Cc1nn(Cn2cc(Cl)cn2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)o1 2795741 IKTBMYXRLYBNNM-UHFFFAOYSA-N 460.321 4.933 0 50 JJAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)cc1Cl 2983600 UNIQQBYGCDNJFO-UHFFFAOYSA-N 481.142 4.733 0 50 JJAA C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 8438190 TVBWLLILFSMIRK-GFCCVEGCSA-N 497.930 4.709 0 50 JJAA COc1ccc(OC)c(CC(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1 11963142 QFFXMKFJKNAUNH-VWLOTQADSA-N 490.644 4.503 0 50 JJAA O=S(=O)(Nc1ccc(N2CCC(NCCc3c[nH]c4ccccc34)CC2)cc1)c1ccccc1 12151576 FQDNBWYXHPPGCG-UHFFFAOYSA-N 474.630 4.770 0 50 JJAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCC2CCCCC2)c1=O 14966444 KPYDDBYDANEBTP-HSZRJFAPSA-N 493.648 4.620 0 50 JJAA COC(=O)[C@H](Cc1ccccc1)NC1CCN(c2cccc(NC(=O)CC3CCCC3)c2)CC1 14981858 AUKOQLHKYWAGLV-SANMLTNESA-N 463.622 4.548 0 50 JJAA COCc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3-c3cccc(OC)c3)CC2)o1 14986695 QDSLKMIWIFCJFQ-DEOSSOPVSA-N 498.649 4.666 0 50 JJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1coc2ccc(Cl)cc2c1=O 16677751 FABCAXWFDNLRGB-XMMPIXPASA-N 471.948 4.952 0 50 JJAA O=C(Cc1cccc(F)c1)Nc1ccc(N2CCC(N3CCN(C4CCCC4)CC3)CC2)cc1 19334148 NDLVQELXEZLUPQ-UHFFFAOYSA-N 464.629 4.536 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)ccc2N2CCCCC2)cc1 101317101 QLNLTEXBDBKFLE-CWGXUGAXSA-N 473.573 4.699 0 50 JJAA COc1ccccc1-c1nc(N)nn1C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1 170618711 PWQNIMFMNHRHLI-UHFFFAOYSA-N 478.965 4.646 0 50 JJAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)c1 229981354 NXNRZMZYTUWXGY-JIMJEQGWSA-N 450.494 4.900 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239105299 IERSZMVRBVXEEG-VZPPNXAYSA-N 459.373 4.544 0 50 JJAA COC(=O)C[C@H](c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O)c1ccnc2ccccc12 253409451 LVUSTXHCXCXYKL-QHCPKHFHSA-N 481.552 4.830 0 50 JJAA biogenic CCc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471370 QQEXGZCDNMCSBX-AQWTWLKTSA-N 470.569 4.566 0 50 JJAA O=C(CCCc1nc(-c2ccccc2)no1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971104 FWLPUBNMQANFAI-XMMPIXPASA-N 480.568 4.615 0 50 JJAA CC1(C)CCc2cc(C(=O)N3CCc4nc[nH]c4[C@@H]3c3ccc(Br)cc3)c(O)nc2C1 1875346528 GTNJOPLIMSWKJU-NRFANRHFSA-N 481.394 4.576 0 50 JJAA O=C(NCc1cnn(-c2ccc(Br)cc2)c1)c1cccc(NCc2cncs2)c1 1875352427 GVGSQNQUNQVBCY-UHFFFAOYSA-N 468.380 4.633 0 50 JJAA O=C(Nc1cccc(-c2nc(-c3nccc4c(Br)cccc34)no2)c1)[C@H]1CCCO1 2325776714 OZOPPARZAHETMJ-GOSISDBHSA-N 465.307 4.832 0 50 JJAA O=C(N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1 836670 WRKAGSWUZKEQOZ-GFCCVEGCSA-N 461.585 4.999 0 50 JJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865754 ASFOZSPBCHEYHB-WPRPVWTQSA-N 451.312 4.896 0 50 JJAA O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccco1 1115389 JSMBFXTWRMGDCA-UHFFFAOYSA-N 464.524 4.716 0 50 JJAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 1147554 ASBJCMGHGCVARM-UHFFFAOYSA-N 466.456 4.674 0 50 JJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1F 1174084 DJXHENIGESBJGM-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1181858 PWDSMHBOYRPDAU-UHFFFAOYSA-N 466.456 4.987 0 50 JJAA CCOC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1423129 JFDMVUOWSRDYLR-LJQANCHMSA-N 481.357 4.686 0 50 JJAA CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc2c1CCC2 2758236 USLKACWTCJOQCI-UHFFFAOYSA-N 478.570 4.636 0 50 JJAA COC(=O)c1c(C(=O)OC)c2ccc3cc(OC)ccc3n2c1C(=O)c1cccc(Br)c1 4543130 YROZYVQVSCGQLD-UHFFFAOYSA-N 496.313 4.668 0 50 JJAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)cc(=O)c2cc1C 8612204 RVPBVLIYKONJEA-INIZCTEOSA-N 480.586 4.511 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)Nc1cccc(F)c1 8818380 RGHAAESXIZMOCY-UHFFFAOYSA-N 484.354 4.962 0 50 JJAA Cc1cc(C)c2c(C(=O)N3CCC([C@@]4(C)NC(=O)N(Cc5ccsc5)C4=O)CC3)cc(C)nc2c1 11783587 SOCJLUWSQAIFTL-HHHXNRCGSA-N 490.629 4.584 0 50 JJAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)cc(OC)c1 12036571 YZWCLRSYCYVLOJ-SANMLTNESA-N 462.634 4.934 0 50 JJAA CCn1nc(C)c(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)c1C 14749637 NXNNAKBYELCDNG-UHFFFAOYSA-N 499.659 4.562 0 50 JJAA COc1ccc(CN(C(=O)CN2C[C@@H](c3ccccc3)CC2=O)C2CCCC2)cc1OC(C)C 14988854 WVYITECESZMXFZ-QHCPKHFHSA-N 464.606 4.770 0 50 JJAA COCCCNc1ncnc2sc(C(=O)N(C)Cc3csc(-c4cccs4)n3)c(C)c12 15001589 PQFUSIIEGBOEME-UHFFFAOYSA-N 473.649 4.905 0 50 JJAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NC1CCCC1 16392924 NGBUPHMIXOQMTI-UHFFFAOYSA-N 450.560 4.733 0 50 JJAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)c3sccc3C)cc12 19228935 RQFCCCATQNKDAD-SFHVURJKSA-N 469.607 4.509 0 50 JJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1Cc1cccc(Cl)c1 32578097 CEQYFMBWUCBRPT-XCZPVHLTSA-N 485.031 4.937 0 50 JJAA CCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 100072753 FYVSPGFEVWKOFT-MUUNZHRXSA-N 497.639 4.905 0 50 JJAA Cc1sc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 239402585 QUUZKMCHPWALIS-XYVMCAHJSA-N 477.966 4.759 0 50 JJAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 253499442 HFUAUHBPXIPIFS-DCUKCDECSA-N 457.655 4.789 0 50 JJAA biogenic COC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)c1 1875306739 NFKAVRVOPHLQSL-NRFANRHFSA-N 474.376 4.646 0 50 JJAA CCc1ccccc1Oc1ccc(Cl)cc1CN(C)C(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1 1875334148 AXRUGHBQRXPXRQ-GOSISDBHSA-N 490.991 4.992 0 50 JJAA COC(=O)c1ccc(OCc2ccccc2)c(NC(=O)NCCc2ccc3c(c2)C[C@H](C)O3)c1 1875340506 FERNBKBJZNIIPC-SFHVURJKSA-N 460.530 4.740 0 50 JJAA CCS(=O)(=O)c1c(S(=O)(=O)CC)c2c3ccccc3ccn2c1C(=O)c1ccc(Cl)cc1 716876 KISRKQXJFCCYNF-UHFFFAOYSA-N 490.002 4.564 0 50 JJAA O=S(=O)(c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl)N1CCCCC1 1177236 LDWMOVCXOWKNDB-UHFFFAOYSA-N 482.787 4.994 0 50 JJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccccc2Br)NC(=S)N1 1218764 PXCFHJNGBZXJNN-QGZVFWFLSA-N 450.789 4.842 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc(C(=O)Nc2cccc(Cl)c2)c1C 2191899 JKAUUPNCOMICPC-SFHVURJKSA-N 496.866 4.952 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2nnnn2-c2ccccc2)cc1 2836915 RDEMIKSRTSIIQS-DQEYMECFSA-N 499.621 4.991 0 50 JJAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 12456391 OZBOGUGAHYVEDO-QFIPXVFZSA-N 461.606 4.513 0 50 JJAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 12456455 RAMNHKXSORIYFK-DBQZHCBRSA-N 494.607 4.827 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cc4cc(F)ccc4[nH]2)CC3)cc1Cl 14881313 YJDNEGNBXBDFOG-KRWDZBQOSA-N 455.917 4.850 0 50 JJAA CN(CCc1ccccn1)C(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N1CCCC1 20109539 ZUPNHWKQRVPQRN-JYFHCDHNSA-N 469.073 4.503 0 50 JJAA COc1cccc(C(=O)CS[C@H]2CCN([C@H](C(=O)C3CC3)c3ccccc3F)C/C2=C/C(=O)O)c1 106039417 HNPJXQKTFJGUSO-JZFALFJQSA-N 497.588 4.556 0 50 JJAA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)O[C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c1 919446939 IPHGDRZMFYKVEJ-VXKWHMMOSA-N 466.622 4.598 0 50 JJAA COc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 638544 OLDITYUTERFIAE-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1cccc(OC)c1OC 717229 MTCWUMHNGNQFPG-UHFFFAOYSA-N 465.546 4.818 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1ccccc1 910519 UBCIRQWKGDENJQ-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(C)=O)c4)c3n2)cc1 1517133 SFQWRKRYJOVQFR-UHFFFAOYSA-N 454.408 4.879 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(SC)cc2)cc1 2857863 ZZWGFAOWQCCCNW-UHFFFAOYSA-N 492.569 4.919 0 50 JJAA CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3n2)cc1 2982789 KVQBUYJIAWFZRX-UHFFFAOYSA-N 489.601 4.907 0 50 JJAA COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc12 8438983 OVGYYYANHVMBED-UHFFFAOYSA-N 457.479 4.638 0 50 JJAA CCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 9553522 SDJKZFHIBUYZNK-UHFFFAOYSA-N 496.720 4.650 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)CC(C)C)C3)CCC(=O)N2)c2ccccc12 14878946 BJSUNQDIFDMCAW-KPURRNSFSA-N 478.633 4.674 0 50 JJAA COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(F)cc3nc2N(C)C)cc1OC 14992634 ADCBSAHHXPGFBE-UHFFFAOYSA-N 463.509 4.893 0 50 JJAA Cc1ccc2c(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)oc2c1 16391746 SSZYIDSBRWFNGS-UHFFFAOYSA-N 450.520 4.510 0 50 JJAA CCOC(=O)c1c(CN2CCOCC2)n(C2CCCCC2)c2cc(Br)c(O)cc12 19829584 WEBQEMICUJLYEP-UHFFFAOYSA-N 465.388 4.624 0 50 JJAA Cc1sc(NC(=O)c2c(Cl)cnn2C)c(C(=O)NCc2ccco2)c1-c1ccccc1 20294013 BVBBDROYSWDSQU-UHFFFAOYSA-N 454.939 4.886 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)sc(C)c1C 229967466 LWPNXNWVCGBEOG-BHDDXSALSA-N 476.554 4.593 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc(OC)c1O 253411997 POHKKPOIFNLYEX-GOSISDBHSA-N 458.466 4.932 0 50 JJAA biogenic CC(C)(C)OC(=O)Nc1ccc(C2CCN(C(=O)CN=c3[nH]c4ccccc4s3)CC2)cc1 1875352096 TTYGGWRVQCQQPF-UHFFFAOYSA-N 466.607 4.883 0 50 JJAA CC[C@@H]1C[C@H](C)CN1c1nnc(-c2cc(Br)cc3c2CC(=O)N3C)n1Cc1ccccc1 2325812365 XKYYXJRDZKOBCU-QFBILLFUSA-N 494.437 4.900 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2Cc2ccccc2)cc1 643405 PWYMJONOAWKULR-IBGZPJMESA-N 458.587 4.972 0 50 JJAA CC(C)COc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)NCc2ccccc2)cc1 674499 FRLCCIQQVABZDO-ZVHZXABRSA-N 472.541 4.537 0 50 JJAA Cc1sc2nc(SCC(=O)c3ccc4c(c3)OCCO4)n(-c3ccccc3)c(=O)c2c1C 1110511 REQZTCKOMDOQPO-UHFFFAOYSA-N 464.568 4.810 0 50 JJAA CCOc1ccc2nc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)OCC(F)(F)C(F)F)sc2c1 1446333 UQXVGQJHRNOSDU-OLZOCXBDSA-N 460.449 4.660 0 50 JJAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(C(=O)OC)cc3)cc12 1829550 UZSASQXOOSJWKB-UHFFFAOYSA-N 477.307 4.673 0 50 JJAA biogenic CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2097718 IMACRZBPWUHLKK-JOCHJYFZSA-N 453.491 4.620 0 50 JJAA biogenic O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Br)c1ccccc1 8606728 AOBDWQLOGZMZJM-UHFFFAOYSA-N 455.337 4.937 0 50 JJAA C[C@H](NC(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)c1cccs1 11790780 RYJIKBVTFNLFDE-IBGZPJMESA-N 492.645 4.687 0 50 JJAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c(C)c1 12037578 DUVFLBJIFIVXEY-UHFFFAOYSA-N 464.631 4.722 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccccc1C(F)(F)F 12572478 BAMPKPFGOJQBMY-MRXNPFEDSA-N 454.876 4.758 0 50 JJAA CSc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 13896536 PJERKMNBFRNKCV-UHFFFAOYSA-N 453.800 4.773 0 50 JJAA COc1ccc(-c2n[nH]cc2CNc2nc(C)c(-c3ccn(C[C@@H]4CCCCO4)n3)s2)cc1 15069127 GYQUDTMMBDFTPG-FQEVSTJZSA-N 464.595 4.895 0 50 JJAA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)cc1 15768785 DZNMONHQFQZZQO-NRFANRHFSA-N 463.873 4.830 0 50 JJAA CSCC[C@@H](C(=O)Nc1ccc(C)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18009192 CNHAIQUTNXJREZ-HGKBCKHUSA-N 496.632 4.947 0 50 JJAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CO1 19681384 HMGIYQVHTJTPQT-UHFFFAOYSA-N 475.618 4.582 0 50 JJAA Cc1ccc(-n2c(/C=C3/C(=O)N(C)c4ccc(Br)cc43)nc3ccccc3c2=O)cc1 31895909 NSJHXKXHOFDWMU-XSFVSMFZSA-N 472.342 4.974 0 50 JJAA COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 101360552 GMSGBLDWKSGRKP-ZCUSHOGSSA-N 461.517 4.897 0 50 JJAA O=C1[C@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@](Cl)([C@@]1(Cl)[C@@]35Cl)[C@]24Cl 245205027 LHHGDZSESBACKH-CEKHUWPDSA-N 490.639 4.618 0 50 JJAA in-vitro COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(F)cc2)sc(C)c1C 247824365 IWPWPOQEYJTQHH-KIVTUJJHSA-N 474.598 4.597 0 50 JJAA aggregator Cc1cc2c3c(c1)C(CN1CCN(c4cccc(C(F)(F)F)c4)CC1)=CC(C)(C)N3C(=O)C2=O 253496020 ZEDUHYCEGGODME-UHFFFAOYSA-N 469.507 4.541 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)NC[C@H](O)c3ccc(Cl)c(Cl)c3)cc2C1 1875326339 GYPZFIPUCIBGSC-QRWLVFNGSA-N 495.407 4.626 0 50 JJAA O=C(CSc1nnc2ccc3ccccc3n12)Nc1nsc(-c2ccc(Cl)cc2)n1 630384 RXBPBKXXYIWVKH-UHFFFAOYSA-N 452.952 4.785 0 50 JJAA O=C(NC1CCCCC1)[C@@H](CCO)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 723945 CBISUTOGMLCAKK-OAQYLSRUSA-N 497.686 4.618 0 50 JJAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)cc1 866917 AAPFJKPVGMGCOK-HIFRSBDPSA-N 454.836 4.728 0 50 JJAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 2979972 ZYJPLQWJKYLMSL-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cccc(C)c3)C2)cc1 11789835 RFIDSAZTRJHIKO-FTJBHMTQSA-N 486.641 4.703 0 50 JJAA CCCCOc1ccc(CN2CCN(C(=O)Nc3cc(Cl)c(OC)cc3OC)CC2)cc1 13323169 KHDWPZBPYNFOQU-UHFFFAOYSA-N 461.990 4.886 0 50 JJAA Cc1cc(C(=O)N2c3cc(C)nn3[C@H](C(F)F)C[C@@H]2C)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641339 IHZXLVNBVWPRCS-BBRMVZONSA-N 481.459 4.677 0 50 JJAA COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NC3CCCC3)C2)cc1OC 14742572 RNIXYBBJLWLBKN-WIOPSUGQSA-N 492.660 4.768 0 50 JJAA Cc1ccc([C@@H]2SC[C@H]3C(=O)N(c4nn(Cc5ccc(F)cc5)cc4Cl)C(=S)N23)cc1 20607427 INYMOTGZPITZJB-RXVVDRJESA-N 472.998 4.780 0 50 JJAA CCc1nn2c(nnc3c(=O)n(-c4ccccc4C(F)(F)F)ccc32)c1-c1ccc(OC)cc1 20728104 PEJVGHZAAUPDGN-UHFFFAOYSA-N 465.435 4.685 0 50 JJAA CCOC(=O)N1CCC(N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)CC1 22023257 IDFYZTBLVGBBHY-DEOSSOPVSA-N 458.986 4.926 0 50 JJAA COc1ccc(-c2csc(NC(=O)[C@@H](Sc3nnc(N)s3)c3ccccc3)n2)cc1 252489195 JKEJEJQIJJKRJY-INIZCTEOSA-N 455.590 4.725 0 50 JJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 263615666 DOJVDKARJBTYIG-GOSISDBHSA-N 453.296 4.643 0 50 JJAA CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOc4cc(O)ccc4C3)c2)cc1 1875334836 HJZWSZWNBNABAC-UHFFFAOYSA-N 494.613 4.879 0 50 JJAA O=C(N[C@H](CNC(=O)[C@H]1CCCC12CC2)c1ccc2ccccc2c1)c1cncc2[nH]ccc12 1875360466 IDNMYDBPKKOQSY-DNQXCXABSA-N 452.558 4.884 0 50 JJAA Cc1csc(NC(=O)C2CCN(C(=O)CSc3ccc4c5c(cccc35)CC4)CC2)n1 2325710398 HMZWWLIZFPPPIE-UHFFFAOYSA-N 451.617 4.673 0 50 JJAA CCOc1cc(CN2CC[C@@](CC(=O)O)(C(=O)O)C2)ccc1OCc1ccc(C(C)(C)C)cc1 2325865647 KKWPCIHSNFXEHI-MHZLTWQESA-N 469.578 4.713 0 50 JJAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Cl)c1 1062980 MBOONLXZXDZQPC-UHFFFAOYSA-N 485.311 4.716 0 50 JJAA COC(=O)c1ccccc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1 1069015 ODWWYPPVAKCYBN-UHFFFAOYSA-N 490.541 4.609 0 50 JJAA aggregator CC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1137059 VWERLEJLVYVEKO-UHFFFAOYSA-N 456.951 4.685 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 1187086 MLTGNAAMHXRKAZ-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA O=C(N[C@H](Cc1cccc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243701 CALGTIKYXVBTAO-JOCHJYFZSA-N 466.331 4.984 0 50 JJAA in-vitro Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1F 2840947 OUSDNHHTXJBFCX-UHFFFAOYSA-N 485.766 4.680 0 50 JJAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)c3ccccc3C2=O)c1 3017605 WMGVKVSEHXHCLD-UHFFFAOYSA-N 483.307 4.538 0 50 JJAA aggregator COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(F)cc2)cc1 9428557 JVFUYBRHWGAEEO-HSZRJFAPSA-N 495.551 4.547 0 50 JJAA COC(=O)c1cc(CNC(=O)c2cccc3ccccc23)cc(NC(=O)c2ccccc2OC)c1 11783268 COSZMEOCIUODLZ-UHFFFAOYSA-N 468.509 4.817 0 50 JJAA O=C(c1cc2ncccn2n1)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 12247990 VJUUGVVBSCZRAT-UHFFFAOYSA-N 467.504 4.685 0 50 JJAA Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)cc1C 14539767 WDTPRRCFTKLOCC-UHFFFAOYSA-N 482.628 4.740 0 50 JJAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14744478 KYUUEZWYVYLDNN-LBNVMWSVSA-N 484.640 4.757 0 50 JJAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1CCC(C)C 14747411 KJVHNPIXYWFALL-MRXNPFEDSA-N 470.570 4.676 0 50 JJAA C[C@@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1ccccc1Cl 15070876 UDXJVFZIFIWYSS-QGZVFWFLSA-N 455.986 4.734 0 50 JJAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1 19300905 UZUURBVDINAUQH-JOCHJYFZSA-N 495.718 4.712 0 50 JJAA Brc1ccc(-c2nc(NCCCN3CCOCC3)cc(-c3ccccc3)n2)cc1 19595686 JHWWTFAHPGOFAI-UHFFFAOYSA-N 453.384 4.707 0 50 JJAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(C(C)C)cc2)n1 20608086 RGSMYXLJPDIAEG-UHFFFAOYSA-N 450.608 4.941 0 50 JJAA Cc1cccn2c(=O)cc(COC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)nc12 725944237 GKFYIEJXNYSXQS-HRNNMHKYSA-N 495.579 4.673 0 50 JJAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(-c5ccc(Cl)cc5)c4n3)c(O)c(C)c2oc1=O 1857526327 ALGJQJNDQAHMOY-UHFFFAOYSA-N 475.888 4.544 0 50 JJAA C[C@H](c1ccc(C(F)(F)F)cc1)n1cc(-c2csc(N3CCN(c4nccs4)CC3)n2)nn1 1875354714 MTIRHWAWTVJVDV-CQSZACIVSA-N 491.568 4.813 0 50 JJAA O=C(COC(=O)CCC(=O)c1cc(Br)cs1)Nc1c(Cl)cccc1Cl 2325860295 BMEAFUMGGIWIFQ-UHFFFAOYSA-N 465.152 4.962 0 50 JJAA CC(C)[C@@H](CC(=O)N[C@@H](CNC(=O)c1cnc2sccn12)c1ccccc1F)c1ccccc1 2325877227 MUJAMMPDHYFTAZ-IRLDBZIGSA-N 478.593 4.952 0 50 JJAA O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O 2325877439 RGZHEYVEVOWMET-FTJBHMTQSA-N 466.537 4.513 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Cl)cc(OC)c1OC 684455 YYSWAXHRMGSENR-NRFANRHFSA-N 472.954 4.765 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Br 881863 DWNGEKZDLNOFRG-UHFFFAOYSA-N 484.375 4.837 0 50 JJAA CCOc1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1OC(=O)C1CCCCC1 1063966 GBJUUYCYHZCZKA-GOSISDBHSA-N 451.519 4.816 0 50 JJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)n2C)cc1 1134185 KNPNUMZERMTBNU-UHFFFAOYSA-N 467.776 4.637 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1 1150018 CQPBYFFQVSAHQL-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1cccc(Cl)c1Cl 1444506 MAQIXECARFYLLD-UHFFFAOYSA-N 464.256 4.599 0 50 JJAA Cc1cc2nc(NC(=N)NC(=O)c3ccccc3NC(=O)c3ccccc3)nc(C)c2cc1C 2291141 UHGIGALQINCVAN-UHFFFAOYSA-N 452.518 4.584 0 50 JJAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1 4058265 ZCYFZLFUQXRIQO-UHFFFAOYSA-N 479.536 4.796 0 50 JJAA aggregator Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 6166215 KXTJEGKPHKWDJL-UHFFFAOYSA-N 489.347 4.509 0 50 JJAA C[C@@H](Cc1ccsc1)NC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12042493 ZDNREWAUCOTMKO-AAEUAGOBSA-N 491.997 4.742 0 50 JJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1 12054997 FMLHPDDAOHYZQM-HSZRJFAPSA-N 478.967 4.715 0 50 JJAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5cccc(F)c5)cc4c3)CC2)o1 14991998 ILAYKZXJNURYJS-UHFFFAOYSA-N 476.548 4.929 0 50 JJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2ccccc2Cl)CC1 15073314 GBLIQFFXLVPAEY-UHFFFAOYSA-N 489.943 4.936 0 50 JJAA CCc1cc(C(=O)OC)c(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1 16345911 DROZFJNVBFHRNV-UHFFFAOYSA-N 472.463 4.919 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc(I)c1 18164884 YHJHZXJCRUQQAJ-JQBYJRRVSA-N 477.301 4.688 0 50 JJAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(F)c(Cl)c3)C2)c1 225515376 ZHIITZCJBCLVPN-LJQANCHMSA-N 477.970 4.904 0 50 JJAA O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc(Cl)cc1Cl 239038858 FBSFKSOLCPNMLO-SEDIBGISSA-N 454.309 4.770 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)ccc1O 253397693 BOWHZSBVAAWGTA-HNNXBMFYSA-N 464.857 4.974 0 50 JJAA biogenic COc1ccc2cc1OCCCCN(C(=O)c1ccc[nH]1)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857688939 QZNBCXZWTHNTHF-ZEQKJWHPSA-N 487.600 4.790 0 50 JJAA COc1ccccc1OCc1ccc(C(=O)OCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)o1 1875255038 QALSUVXCTSAXLL-HXUWFJFHSA-N 453.466 4.527 0 50 JJAA Cc1cc(C(=O)NCc2ccco2)ccc1NC(=O)[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 1875258542 NNPNKACITSTFAA-RUZDIDTESA-N 485.506 4.911 0 50 JJAA Cc1cc(NC(=O)N[C@@H]2CCC(C)(C)C[C@@H]2C)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 1875332602 AJRFRUVKWLTITM-HTAPYJJXSA-N 471.623 4.987 0 50 JJAA CCOC(=O)c1sc(NC(=O)[C@H](C)Oc2ccccc2Br)c(C(=O)OCC)c1C 718686 IIWFKPYRCRYMKT-LBPRGKRZSA-N 484.368 4.578 0 50 JJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(Br)c2)sc2c1CCC2 943622 FHWSAHICABDYJL-CSKARUKUSA-N 450.354 4.837 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 2875741 ACZMYYBDJYZSBM-UHFFFAOYSA-N 494.491 4.922 0 50 JJAA Cc1cc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1Cl 6142715 KNNSBRTWCRULLB-UHFFFAOYSA-N 473.982 4.950 0 50 JJAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 11882074 BMBSSJPAXUWVBG-PMERELPUSA-N 485.672 4.988 0 50 JJAA CCc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3nc5ccccc5s3)C4=O)CC2)cc1 14994393 AIXBFYHNFDSUBV-UHFFFAOYSA-N 496.636 4.977 0 50 JJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)c1C 16362149 NWHZXMZRNDNRKE-UHFFFAOYSA-N 472.950 4.781 0 50 JJAA O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CC[C@@H](Br)C3=O 147611300 NVSLOKHCHIFJDR-MRXNPFEDSA-N 450.126 4.716 0 50 JJAA O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 230043870 KJZMNYXRTYALDE-PWRODBHTSA-N 483.307 4.743 0 50 JJAA CCOC(=O)c1ccc(N2CCCN(C(=O)[C@H]3CC=CC[C@H]3c3nc4ccccc4s3)CC2)nc1 241644324 PPYGNNASRGEACW-RTWAWAEBSA-N 490.629 4.657 0 50 JJAA O=C(N[C@@H](Cc1ccnc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857781993 CQBVPBYNNGJYKM-FQEVSTJZSA-N 456.420 4.635 0 50 JJAA CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2084292143 FSDYSWOQSSJSKC-SFCDBOIQSA-N 487.450 4.945 0 50 JJAA Cc1cc(C(F)F)n2nc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)nc2n1 1120785 XOVGIQDYWAYUPV-UHFFFAOYSA-N 480.306 4.791 0 50 JJAA COc1cccc2cc(-c3nnc(Nc4ccccc4I)s3)c(=O)oc12 1184497 IRPKFVXBZXYOGY-UHFFFAOYSA-N 477.283 4.668 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1OC 2838300 HQRCQJAEFJXDNG-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 2963886 WIMYMORAUACAJY-ZQFKLAOWSA-N 474.354 4.989 0 50 JJAA biogenic Cc1ccc(SCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 2992799 OZDYLAPVWPGPHF-UHFFFAOYSA-N 468.644 4.716 0 50 JJAA COc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2OC)[C@@H]3OC)c1 12098479 WIVGSUDZSHRIDX-IZLXSDGUSA-N 486.612 4.737 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 12098661 GGPYJKWOAAIWTC-RRPNLBNLSA-N 459.615 4.681 0 50 JJAA CC1(C)CC(=O)c2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c(=O)n(-c3cccc(Cl)c3)c2C1 12402461 DRBJFCSYLVMRTM-UHFFFAOYSA-N 484.040 4.685 0 50 JJAA CCn1c(C(=O)OC)c(NC(=O)c2ccoc2)c2cc(NCc3cccc(F)c3F)cnc21 14536647 IXSAFGCGBKMMPB-UHFFFAOYSA-N 454.433 4.578 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3)cnc2n1C[C@H]1CCCO1 14741211 IXFXFMOULXHXDJ-JOCHJYFZSA-N 484.556 4.866 0 50 JJAA Cc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccc(Br)cc2)cc1 15746767 ITTQNUVSTHAAFE-UDWIEESQSA-N 479.330 4.896 0 50 JJAA O=C(N/N=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Br)cc1 32606161 CQLNCAGBDMMISG-UUYOSTAYSA-N 485.250 4.822 0 50 JJAA O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 239403239 RQYZZNJIVIAOTB-QCDSWUKFSA-N 497.595 4.632 0 50 JJAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245239809 DRJPRJZHXVJNLB-CZYKHXBRSA-N 478.932 4.939 0 50 JJAA C[C@H](OC(=O)CNC(=O)Cc1cccc2ccccc12)c1nc(-c2cccc(C(F)(F)F)c2)no1 922793158 HLMGQWKKNAFRHA-HNNXBMFYSA-N 483.446 4.872 0 50 JJAA O=C(Nc1ccccc1)Nc1cccc2c1CCN(S(=O)(=O)c1cscc1Br)C2 1875333988 SQDCFUDZWCHACJ-UHFFFAOYSA-N 492.420 4.902 0 50 JJAA CCOCCCCCC(=O)NC(C)(C)c1cn(Cc2cc(F)c(C(F)(F)F)cc2F)nn1 1875338113 NVNUBDVFZYGYGH-UHFFFAOYSA-N 462.463 4.572 0 50 JJAA CCOC(=O)c1cc([C@H]2COc3ccccc3O2)sc1NC(=S)NC(=O)c1ccccc1 1060896 LZAKBQFDZHXZBB-GOSISDBHSA-N 468.556 4.564 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC 1169118 CBPNUNLCVQQYEQ-UHFFFAOYSA-N 477.542 4.956 0 50 JJAA O=C(c1ccc(N2CCC(NCC3(c4ccccc4)CCCC3)CC2)cc1)N1CCC[C@H](CO)C1 12150723 LACKEPSGQJTDMB-DEOSSOPVSA-N 475.677 4.602 0 50 JJAA COc1ccc(OC)c(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)c1 12150893 ZDYRABSCEHDTSR-UHFFFAOYSA-N 451.542 4.866 0 50 JJAA C[C@H](NCc1cc(Br)ccc1OCC(=O)NCc1ccccc1)c1ccccc1 13153142 ILDGMUUMFPEELX-SFHVURJKSA-N 453.380 4.995 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4c[nH]c5ccccc45)CC3)C2=O)cc1 14750143 HTNZAVUDKHBKDE-UHFFFAOYSA-N 474.605 4.632 0 50 JJAA Cc1nc(CN(C)C(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C(C)C)cs1 14885983 IUELZQWGUCGEDK-UHFFFAOYSA-N 464.570 4.937 0 50 JJAA CCOc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)c3cc(Br)ccc3n2)cc1 16392074 DKLCGKYWNPCDNM-UHFFFAOYSA-N 496.405 4.805 0 50 JJAA COCc1cc(C)nc2c1C(=O)N[C@@H](c1ccc(Br)cc1)N2Cc1ccccc1 19874979 XBLQOHJXXDAWGH-OAQYLSRUSA-N 452.352 4.748 0 50 JJAA COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1 139649973 UCTFHQIYDHXCOT-AOYPEHQESA-N 450.487 4.623 0 50 JJAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3OC)[C@@H](c3ccsc3)C2)cc1 170618365 OCTULVCKMBSIJX-OAQYLSRUSA-N 469.588 4.510 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239046681 FWYAOBNSTQWSRV-JYKFVMEGSA-N 496.346 4.591 0 50 JJAA C[C@H](OC(=O)[C@@H]1CCCCCS1(=O)=O)c1nc2cc(Cl)ccc2n1Cc1ccccc1 1875342827 IXNJHLIWBNHIMZ-KKSFZXQISA-N 460.983 4.700 0 50 JJAA CC(C)[C@@H](CC(=O)N[C@H](CNC(=O)c1cnc2sccn12)c1ccccc1F)c1ccccc1 2325877226 MUJAMMPDHYFTAZ-IFMALSPDSA-N 478.593 4.952 0 50 JJAA Cc1oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc2c1C(=O)OC(C)C 781564 WZJQBTQAKUQBME-UHFFFAOYSA-N 464.499 4.826 0 50 JJAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccco2)C[C@H]3C(F)(F)F)cc1 866916 AAPFJKPVGMGCOK-ZFWWWQNUSA-N 454.836 4.728 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 999058 BVKHHDSTZBCNBT-RKULLFNISA-N 464.348 4.925 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1ccccc1Br)N(C(C)=O)c1ccccc1-2 1120729 BYKHREBYQZCXCU-LJQANCHMSA-N 457.353 4.857 0 50 JJAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 1128973 KMMIDOBADKEZSW-UHFFFAOYSA-N 451.577 4.731 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1146590 SVDLKVVRGOMHAI-UHFFFAOYSA-N 498.601 4.553 0 50 JJAA COC(=O)c1sc2cc(NC(=S)Nc3ccc(C(=O)N4CCOCC4)cc3)ccc2c1Cl 2854620 FJFDTWDAXVSYBP-UHFFFAOYSA-N 490.006 4.623 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cccc(OC)c1OCc1ccccc1 2874135 IHUIRVDQVSQIFL-DEOSSOPVSA-N 458.514 4.603 0 50 JJAA CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 8382331 KNESISUQBYQIIU-LOIFQKOGSA-N 490.725 4.603 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)OC[C@H]3CCCN4CCCC[C@H]34)c2n1 9972254 VGDAQBDEZHYPBP-OXQOHEQNSA-N 470.520 4.764 0 50 JJAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 12279204 MRVNXPRHYMNJCT-XMMPIXPASA-N 477.992 4.886 0 50 JJAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccccc2-c2ncc[nH]2)C1 12434038 VPGICRDJVSFRHS-RUZDIDTESA-N 451.954 4.758 0 50 JJAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2 14994850 KPUUVCLHLYAKCD-RPBOFIJWSA-N 470.997 4.589 0 50 JJAA COc1cccc(CCC(=O)NCc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2C)c1 15072701 DKPBFCPJFXRDIU-UHFFFAOYSA-N 470.529 4.555 0 50 JJAA O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc(-c3cccs3)nn12 16264687 DHMJKSGRLZHESJ-MOSHPQCFSA-N 487.997 4.933 0 50 JJAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)cc1OC 23339043 QFOGUAYGHRRTOM-MRXNPFEDSA-N 450.004 4.509 0 50 JJAA CC1=C[C@H]([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 169617649 WBRCDNUXYNGNGK-YXXMBDFVSA-N 483.351 4.645 0 50 JJAA O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2ccc(-n3cnc4ccccc43)cc2)c1 303113146 CFCCZVAEGMJLIC-UHFFFAOYSA-N 476.540 4.672 0 50 JJAA O=C(NC[C@@H]1CCCN1C1CCCCC1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 1465554306 FBVXYZYGWTZKDO-NRFANRHFSA-N 455.990 4.906 0 50 JJAA CC(C)c1n[nH]c(CN2CCc3ccccc3[C@H]2CNC(=O)Cc2ccc3ccccc3c2)n1 1776003148 CCGICAGLVZXSPO-RUZDIDTESA-N 453.590 4.540 0 50 JJAA C[C@H](CCC(=O)NC[C@H]1CCCO1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525683 WPOPXDVTRVDMCA-CYMPPQKMSA-N 475.714 4.689 0 50 JJAA CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 1875333551 AYPMDRDUUGGQBK-ROUUACIJSA-N 472.948 4.961 0 50 JJAA CCN(CCNC(=O)N[C@H]1CCCc2cc(NC(=O)OC(C)(C)C)ccc21)C(=O)OC(C)(C)C 1875334121 YWTRNWLMOOSEHC-FQEVSTJZSA-N 476.618 4.967 0 50 JJAA COC(=O)c1ncoc1[C@H]1CCCN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C1 1875343842 WLAIAXYCYGNCGR-KRWDZBQOSA-N 456.583 4.841 0 50 JJAA CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 939984 NTCCFNOXQJYMNB-LBPRGKRZSA-N 466.408 4.826 0 50 JJAA biogenic COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)n2-c2ccccc2)cc1 1124418 CPCJZZVZXDDDPF-UHFFFAOYSA-N 458.543 4.876 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2OC)sc(C(=O)Nc2ccccc2)c1C 1151914 MEPACFQXYOZGNM-INIZCTEOSA-N 482.558 4.900 0 50 JJAA Cc1sc2c(c1C)c(=O)nc1n2[C@@H](CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CS1 2083067 YWBILSVYZYKYMD-NSHDSACASA-N 488.685 4.691 0 50 JJAA CCCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OCC 2508887 GGQKOTZGTYQXRI-QFIPXVFZSA-N 460.596 4.724 0 50 JJAA Cn1cc(/C=C2/N=C(SCC(=O)Nc3cccc4ccccc34)N(c3ccccc3)C2=O)cn1 2785776 HEYGPJMLPSMVMT-OEAKJJBVSA-N 467.554 4.689 0 50 JJAA O=C(CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1 2886407 UDCHPJOOPHQTJA-UHFFFAOYSA-N 492.004 4.972 0 50 JJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1 2979910 DOEHJAQJFFMXKS-UHFFFAOYSA-N 466.364 4.618 0 50 JJAA CCc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3oc4ccccc4c32)cc1 8589114 IIUATSMXNCFMCE-UHFFFAOYSA-N 467.525 4.717 0 50 JJAA Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 12037123 SZHXOPXNTHGDJC-HSZRJFAPSA-N 495.627 4.715 0 50 JJAA O=C1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCN1Cc1ccc(F)cc1F 12470529 AHUYGPUYCCQASS-HXUWFJFHSA-N 467.482 4.687 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)C1CCC1)c(C(=O)OC)n2CCc1ccccn1 14535481 IQYAYIJFDQQCHZ-UHFFFAOYSA-N 463.582 4.800 0 50 JJAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccncc4)CC3)n2C[C@H]2CCCO2)cc1 14984134 SMRSIBDZFUBWRU-HSZRJFAPSA-N 467.614 4.663 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCCc2ccccc2)C4)cs1 14988656 CMRBEICCKLBHJS-VQIMIIECSA-N 464.660 4.912 0 50 JJAA Cc1cnc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2C2CC2)nc1-c1cccs1 14992790 XXGDYLHSJZWPQD-UHFFFAOYSA-N 498.656 4.971 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 238923556 OUCXTBPREUSLHD-VXNXHJTFSA-N 478.932 4.717 0 50 JJAA C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 252694380 JVVQEBDBIRUGIE-JFIYKMOQSA-N 483.948 4.888 0 50 JJAA biogenic COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)NC[C@H]1CCCN2CCCC[C@H]12 888088818 SFJDJUGZTZZYJI-RCZVLFRGSA-N 474.601 4.782 0 50 JJAA Cc1cc(Br)c(Cl)cc1S(=O)(=O)NC[C@@H](O)c1cccc2ccccc12 1464055838 MROXJYIYKAKYDS-GOSISDBHSA-N 454.773 4.576 0 50 JJAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491727 AQOASHLQGOCDTP-GQZPYNNKSA-N 490.637 4.641 0 50 JJAA CC(=O)NCc1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2cccc(CO[C@H]3CCC[C@H](C)C3)c2)cc1 1875252827 PLOZJOONCKVFAW-SQMFLSJESA-N 491.632 4.661 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 827673 XGJMYUGPRPPWJW-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1OC 1067799 GXNALMGGRRPPGM-KNQAVFIVSA-N 486.494 4.759 0 50 JJAA Cn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1 1113693 JXIXRAMOPJRZNI-UHFFFAOYSA-N 473.730 4.907 0 50 JJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1 1180934 LXBZMSANQCLGCH-UHFFFAOYSA-N 453.527 4.709 0 50 JJAA COC(=O)c1c(N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCC2 2272661 NZLVWATWXGKGDL-SFHVURJKSA-N 461.798 4.870 0 50 JJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)Nc1cccc(C(F)(F)F)c1 2529519 SKXVPKDXYXPVNM-UHFFFAOYSA-N 470.403 4.937 0 50 JJAA Nc1nnc(S[C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)s1 2843258 VYECXKANTGQYKH-MSOLQXFVSA-N 475.020 4.794 0 50 JJAA COc1cc(NC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(OC)cc1Cl 2861241 HFSQHCCNACAXQO-SECBINFHSA-N 463.770 4.945 0 50 JJAA CSCC[C@@H](c1nc2c3c4c(sc3ncn2n1)CCCCC4)N1C(=O)c2ccccc2C1=O 2876038 TZZFISLMGLEELU-KRWDZBQOSA-N 477.615 4.698 0 50 JJAA CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 4123085 LHLTWRIQDPRCSZ-UHFFFAOYSA-N 473.573 4.699 0 50 JJAA O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)c1nsc2ccccc12 8599516 ZOZAKVMQGBOQPU-UHFFFAOYSA-N 460.534 4.650 0 50 JJAA aggregator Cc1cc(=O)c(C(=O)NCCc2ccncc2)c2n1-c1ccccc1S[C@H](c1cccs1)C2 11841704 VKFYCJZTNSCFJR-DEOSSOPVSA-N 473.623 4.964 0 50 JJAA CCOc1ccc2nc(N3CCC(C(=O)N[C@@H](C)c4cnn(-c5ccccc5)c4)CC3)nc(C)c2c1 12035913 VMCOPIRQOMSVPY-IBGZPJMESA-N 484.604 4.616 0 50 JJAA O=C(c1ccc(-n2cccn2)cc1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 12246417 FZUYQYMJPBOZCN-UHFFFAOYSA-N 476.584 4.880 0 50 JJAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)N[C@H]1CCCN(Cc2ccccc2)C1 14881652 CFMHPEIECOBCCU-FREGXXQWSA-N 469.629 4.592 0 50 JJAA O=C(CCc1cccnc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(-c3ccccc3F)cc2)C1 14882081 IFBPQSLQQICUOL-SQHAQQRYSA-N 471.576 4.974 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)Cc4csc(C)n4)c3C3CC3)n2)c(C)s1 14984506 IDFQRECCDSWVJB-UHFFFAOYSA-N 464.620 4.922 0 50 JJAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)c1cc(F)ccc1C)C2 15002149 MGNMYBHOUDEANG-HSZRJFAPSA-N 497.588 4.861 0 50 JJAA COc1ccc(CN2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)c(OC)c1 19742746 OZPHLMNJPSILIQ-FQEVSTJZSA-N 450.608 4.869 0 50 JJAA O=C1NC2(CCCC2)C(=O)N1CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 207724111 YMCHGBXTIIFKQT-LQQVPINVSA-N 494.642 4.797 0 50 JJAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]2NC(=O)N1c1ccccc1 245247533 VAJVQOGOJNDIDY-KHVXQDHOSA-N 473.529 4.728 0 50 JJAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CCCc1nnc2ccccn12 252535800 GXCNTNDQNCFVCE-UHFFFAOYSA-N 495.406 4.810 0 50 JJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 299776403 BAILKBOJNUWCCQ-YIXXDRMTSA-N 466.585 4.905 0 50 JJAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1c(Cl)c(Cl)cc(Cl)c1Cl 745883927 WOVWPJQWJCYYOC-UHFFFAOYSA-N 461.088 4.745 0 50 JJAA COc1c(F)c(F)cc2c(=O)c(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cn(C3CC3)c12 888105162 YGNYAWFKDTXZDE-RKANSSCCSA-N 456.533 4.958 0 50 JJAA O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC(Oc2ccc(F)cc2F)CC1 919933047 RVBCTKZSOSRNNB-UHFFFAOYSA-N 451.395 4.853 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)NC[C@@H]3CCC[C@H]3c3ccccc3)CC2)cc1F 1470313027 VPNYGVCCBIOAHK-ZEQRLZLVSA-N 451.586 4.756 0 50 JJAA COc1ccc(-c2csc3ncnc(N[C@@H](CN4CCN(C)CC4)c4ccc(OC)cc4)c23)cc1 1875252301 DWJJVGXJQYSNOI-DEOSSOPVSA-N 489.645 4.776 0 50 JJAA CC(C)(C)OC(=O)NC(C)(C)c1noc(-c2ccc(Cn3ccc(C(F)(F)F)n3)cc2)n1 1875332732 HQHPSTPQWSJUBX-UHFFFAOYSA-N 451.449 4.760 0 50 JJAA Cn1cc(-c2nc(-c3cccc(OCC(F)(F)F)c3)n(CCCOc3ccccc3)n2)cn1 1875348273 LJUDIMULTOWZLX-UHFFFAOYSA-N 457.456 4.756 0 50 JJAA C[C@H](c1nc(Cn2cccn2)nn1-c1ccccc1Cc1ccccc1)N1Cc2ccccc2C1=O 1875348511 TZAZOSJMSFVMHH-OAQYLSRUSA-N 474.568 4.820 0 50 JJAA O=C(Nc1sccc1C(=O)N1CCN(c2cccc3n[nH]cc23)CC1)c1ccc2c(c1)CCCC2 1875352849 RNEGWXSFMKNWJL-UHFFFAOYSA-N 485.613 4.718 0 50 JJAA O=C(N[C@H](CO)c1ccc(Cl)cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1 2325853288 KSMSSWNVWXXXFI-AEMJNJESSA-N 461.389 4.617 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)sc(C(N)=O)c1C 669639 TVHNYIHUZLVULF-UHFFFAOYSA-N 489.553 4.808 0 50 JJAA O=[N+]([O-])C1=Cc2cc(Br)cc(Br)c2O[C@H]1c1ccc2c(c1)OCO2 1070756 RZUHNXGXNGGBBB-INIZCTEOSA-N 455.058 4.692 0 50 JJAA CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1167002 BIZMHDKAMRBMSP-UHFFFAOYSA-N 461.547 4.695 0 50 JJAA Cc1ccc(C2=N/C(=C/c3cc(Br)ccc3OS(=O)(=O)c3ccccc3)C(=O)O2)cc1 2980635 LCXXWCGWRXNOQK-XSFVSMFZSA-N 498.354 4.870 0 50 JJAA O=C(OCc1cccc(C(F)(F)F)c1)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1 8590820 HWUCKMUUCLENIA-UHFFFAOYSA-N 456.399 4.903 0 50 JJAA O=C(NCc1cnc2ccccc2c1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 11782924 YPNQWFGITBWGHJ-UHFFFAOYSA-N 472.552 4.784 0 50 JJAA CN1CCN(c2nc(-c3ccsc3)ccc2C(=O)N2CCC[C@@H](c3ccccc3)CC2)CC1 11788572 CBNBBIAWDUMRLT-JOCHJYFZSA-N 460.647 4.972 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCC3CCCCC3)cnc21 14746424 GPLRXONVVWGFCA-UHFFFAOYSA-N 478.593 4.643 0 50 JJAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CNC[C@@H]2COc3ccccc3O2)c1 14886072 YFHHALPJOXMPAO-OAQYLSRUSA-N 472.541 4.857 0 50 JJAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(Br)o1)C(Cl)(Cl)Cl 19800300 XEQPAVFAWVHMRS-ZDUSSCGKSA-N 485.618 4.763 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](NCc1ccccc1Cl)CC3 19885542 HBFQIQGIPIXTQM-QGZVFWFLSA-N 453.970 4.946 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1Cc1cccc(C(F)(F)F)c1 55155002 OPLMZGWMWVIJSA-UHFFFAOYSA-N 485.531 4.885 0 50 JJAA CC(C)(C)Cn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21 100704979 SHMLGGSABYBSMM-UHFFFAOYSA-N 476.314 4.610 0 50 JJAA C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 242302231 YQPUMMSSOJFXOE-SQWXYCIISA-N 478.058 4.650 0 50 JJAA COc1ccc(-c2cc(NC(=O)c3cc(-c4ccc(Br)cc4)no3)ncn2)cc1 1875357292 ZYGXLALYXSHCRF-UHFFFAOYSA-N 451.280 4.822 0 50 JJAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 687426 FWKHKGRFRANNHR-LJQANCHMSA-N 465.623 4.753 0 50 JJAA COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)c2c1 1008090 AVNLTDULNHAISN-XKZIYDEJSA-N 462.527 4.840 0 50 JJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)n2C)cc1 1135578 WNWFNYHYSRXGSK-UHFFFAOYSA-N 451.777 4.937 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5ccccn45)cs3)cc2)no1 1895753 AJCLZYJOVSRJKZ-UHFFFAOYSA-N 466.548 4.607 0 50 JJAA O=c1nc2s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2c2sc3c(c12)CCCC3 2191638 PXWCKEOHYNUGEG-WQRHYEAKSA-N 466.971 4.671 0 50 JJAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N 2840385 HGSYJFXZMHRATP-UHFFFAOYSA-N 480.819 4.929 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3csc(-c4cccs4)n3)CCC(=O)N2)c(F)c1 11814585 AXKMDRBDDZLPOA-XMMPIXPASA-N 487.622 4.649 0 50 JJAA O=C(c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1)N1CCC(c2ccccc2)CC1 11880665 YZWZRJWJZRCBMT-UHFFFAOYSA-N 460.541 4.897 0 50 JJAA O=C(c1[nH]nc2c1CCCC2)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11912223 CHWVAUMGIKRXQI-OAQYLSRUSA-N 487.526 4.986 0 50 JJAA COc1ccccc1/C=C/CN1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1 11967383 HIOZICHQWBIQJD-UBRULYAKSA-N 486.660 4.846 0 50 JJAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1 12151694 YVBCGPRSTSPKBD-NRFANRHFSA-N 476.621 4.594 0 50 JJAA CCOC(=O)C1=C(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)NC(=O)N[C@@H]1c1cc(C)ccc1C 12412499 XDRMFTDUKASQOT-PDTOIUCRSA-N 465.638 4.669 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NCc3cccc(Cl)c3)cnc21 14530631 CSGDHAXHMYWCNO-UHFFFAOYSA-N 482.924 4.580 0 50 JJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1cccc(I)c1 16671710 BHMYLSVBHKKRJK-DYESRHJHSA-N 460.315 4.560 0 50 JJAA O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1c(F)cc(F)cc1Br 18179856 CVPOXRIWMSXYDV-UHFFFAOYSA-N 459.703 4.897 0 50 JJAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCCc1c[nH]c2ccccc12 253470653 VNLJZYLUSHPOJT-NRFANRHFSA-N 496.519 4.590 0 50 JJAA Cc1ccc(-n2nc(C(=O)N3CCC([C@@H]4C(=O)Nc5ccccc54)CC3)c3c2CCCC3)cc1 1338726397 OGPNITDUHFYPIS-VWLOTQADSA-N 454.574 4.648 0 50 JJAA CC[C@@H](C)Oc1ccc(C(=O)NC2CC3(CCN(C(=O)c4cccc(C(F)F)n4)C3)C2)cc1 1875326209 MFVKLZKEEZIWFT-KVZXNSMXSA-N 457.521 4.621 0 50 JJAA C[C@@H](NC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1)[C@H]1CCN(Cc2ccccc2)C1 1875335488 OEERWXUXJJNVND-KNQAVFIVSA-N 452.668 4.822 0 50 JJAA O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 646129 GVKCSNQBYFVQQB-HXUWFJFHSA-N 481.624 4.626 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3N2)cc1 647605 FPZUTWRQVMVXHY-SFTDATJTSA-N 456.468 4.751 0 50 JJAA COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1NC(=O)c1cccc(Br)c1 1122058 RRWRREFDTXEYEQ-UHFFFAOYSA-N 475.364 4.819 0 50 JJAA CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4cccc(C(F)(F)F)c4)o2)N3)C1 2738094 MJJOOAJVLYCVGG-IBGZPJMESA-N 463.481 4.781 0 50 JJAA CC(C)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 2871708 PPROEVUUJYTGOD-UHFFFAOYSA-N 452.576 4.794 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccc(Cl)cc1 2979643 MJKRKWDDFFJNRK-UHFFFAOYSA-N 493.025 4.724 0 50 JJAA Cc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 2982120 XRYZOJSMEVCODP-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA O=C(N[C@H](Nc1ccccc1)C(Br)(Br)Br)c1ccccc1 3878098 UCXNTTGBJXJXDQ-AWEZNQCLSA-N 476.994 4.693 0 50 JJAA COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC 3939511 JSKUWFIZUALZLX-UHFFFAOYSA-N 477.464 4.801 0 50 JJAA in-vitro Cc1ccc(CNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1 8593845 DLDWDQBXOLMAQY-UHFFFAOYSA-N 497.639 4.932 0 50 JJAA Cc1c(C(=O)N[C@@H]2CCOC(C)(C)C2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12078267 XQRZUPCMLJABCI-QGZVFWFLSA-N 463.607 4.823 0 50 JJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CSc2ccccn2)CC1 12508755 NZTVGUYPTGSJGV-QHCPKHFHSA-N 497.661 4.996 0 50 JJAA O=C(NCCc1ccccc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)o1 16192481 GJUCXUNPYXFXNI-NBVRZTHBSA-N 473.754 4.825 0 50 JJAA Cc1cc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)ccc1Br 16362270 LACWDLBUUIQEPJ-UHFFFAOYSA-N 453.402 4.594 0 50 JJAA O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 16430137 ARXHAUFWTVGFCQ-UHFFFAOYSA-N 474.344 4.566 0 50 JJAA CCCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 102029048 NGTDSVJFIOHGJY-FVCZOJIISA-N 471.575 4.984 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2cccc(C(=O)O)c2)N3)no1 245254647 BSSGAGJUKWPCTG-URMBWLCDSA-N 479.558 4.779 0 50 JJAA COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1O 253414614 XZEXDJKODCJEDI-HNNXBMFYSA-N 464.857 4.974 0 50 JJAA biogenic COC(=O)[C@H]1[C@@H]2CC[C@@H](OC(=O)c3ccccc3)[C@@]2(C)CC[C@H]1[C@]1(C)CC[C@H](OC(C)=O)CC1=O 257359108 YMMQOEYGZAAUQL-PIZKRFTMSA-N 484.589 4.519 0 50 JJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)N2C(=O)CCSC2=N1 702592 JCQYYMQDKDVTMY-FQEVSTJZSA-N 471.376 4.843 0 50 JJAA CCCN(C(=O)c1ccc(-n2cnnn2)cc1)[C@H](C(=O)Nc1c(C)cccc1C)c1ccccc1 970277 JYMLGBJSZKHCAU-VWLOTQADSA-N 468.561 4.511 0 50 JJAA C[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 1078801 KCEIHGNNOUCTTJ-UPCLLVRISA-N 450.332 4.703 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1138741 BZHBBFWHRZULML-UHFFFAOYSA-N 480.920 4.769 0 50 JJAA CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 1146442 XZLMKHYVIUKUPZ-UHFFFAOYSA-N 477.546 4.531 0 50 JJAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1OC 1168679 GTJLIFDCFXBSTJ-GOSISDBHSA-N 475.368 4.933 0 50 JJAA COc1ccc(CNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 1174733 JGRRBNPLAYJZQF-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1)C(=O)c1ccccc1 1178628 KMMYHVWFHBASIU-CQSZACIVSA-N 478.298 4.678 0 50 JJAA O=C(NC(=S)Nc1ccccc1Cl)c1cc(I)ccc1Cl 1183174 JBWUADOTAPUYBD-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c1C(=O)OC(C)C 2084302 YYQSXGAAYNDMDT-AWEZNQCLSA-N 451.516 4.732 0 50 JJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc(-n5cccn5)cc4)cc3n2)cc1 2730518 YFENFTSKKDHNMI-UHFFFAOYSA-N 476.462 4.839 0 50 JJAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 2851689 FNIWVVLQFXXJHS-UHFFFAOYSA-N 481.318 4.561 0 50 JJAA CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1 2886409 VWOQGVBAVVEEOD-UHFFFAOYSA-N 477.011 4.710 0 50 JJAA aggregator COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 2982693 RXMYOFMYMRSDQU-UHFFFAOYSA-N 470.616 4.868 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1 2985806 RGVXZFVAMMJXOV-UHFFFAOYSA-N 478.998 4.583 0 50 JJAA CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1 3105218 UEAMWLABGJQMPR-UHFFFAOYSA-N 460.987 4.621 0 50 JJAA aggregator COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl 3142362 JMMCPEZBGCEPHI-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1cccc(-c2cccc(F)c2)c1 11784060 XVHKJUZSCIPYOG-AREMUKBSSA-N 459.565 4.831 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)NCc3nc(-c4ccccc4)cs3)CCC(=O)N2)cc1 11839938 JFWQXXSFLMNUQW-VWLOTQADSA-N 465.644 4.820 0 50 JJAA COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@H]4C(=O)Nc3ccc(-n4cccn4)cc3)CCCC2)cc1 12099626 YZDVJSDRHOCUPC-SANMLTNESA-N 498.627 4.960 0 50 JJAA Cc1nn2cc(CNCc3cn(-c4ccc(F)cc4F)nc3-c3ccccc3C)nc2s1 12317022 GXACKBOZMKMRAB-UHFFFAOYSA-N 450.518 4.828 0 50 JJAA CSc1ccccc1C(=O)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 14973626 JXYMWXXYGHAOPY-UHFFFAOYSA-N 473.642 4.766 0 50 JJAA C[C@@H](CNC(=O)Cc1ccsc1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14982610 UEKGJACVBQFIBV-FQEVSTJZSA-N 484.065 4.850 0 50 JJAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 14995352 SZWRVWJZQJPQPA-SETSBSEESA-N 482.580 4.743 0 50 JJAA COC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 15768719 WNPIMXLNWCQBKD-UHFFFAOYSA-N 493.368 4.614 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCOCC2)cc1Cl 15857062 UXTOYHIBEICDSY-UHFFFAOYSA-N 463.965 4.919 0 50 JJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 18286438 JXABHHRQVLKGPQ-TXEJJXNPSA-N 494.202 4.767 0 50 JJAA CCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 19953683 XPEUZJLXXFEEPE-UHFFFAOYSA-N 469.988 4.970 0 50 JJAA CC[C@@H](C(=O)Nc1nc(C)c(-n2ccc(C(F)(F)F)n2)s1)n1nc(C(F)(F)F)c2c1CCC2 20607556 KNIALJKNWNFJSM-NSHDSACASA-N 492.449 4.950 0 50 JJAA O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cnc2sccn2c1=O 919266038 WQXHOPBSLANAAD-KRWDZBQOSA-N 474.325 4.600 0 50 JJAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 1772492491 YLSBYTIIDBNZDJ-GYIOIMORSA-N 459.627 4.707 0 50 JJAA COc1cccc(-c2nc(CC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cs2)c1 1775942340 BGZMMEMRXIAIFS-XGAFWQRZSA-N 475.614 4.692 0 50 JJAA Cc1ccc(C(=O)N2C[C@H]3[C@@H](NC(=O)c4c(F)ccc5occc45)CC[C@H]3C2)c2ncccc12 1875326463 CZQOIQGEWWIDHX-AQKFKSFVSA-N 457.505 4.709 0 50 JJAA CC(C)Oc1cccc(-c2nc(-c3ccc(N4CCCC4)cn3)nn2C2C[C@H](C)O[C@@H](C)C2)n1 1875348786 CNKMIILCNXJHMC-OALUTQOASA-N 462.598 4.918 0 50 JJAA CSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 822098 ULTNWGABTGMDHB-HNNXBMFYSA-N 496.184 4.994 0 50 JJAA COc1ccccc1-c1coc2cc(OC(=O)c3cncc(Br)c3)ccc2c1=O 888921 RMSKFVVSLVYWLD-UHFFFAOYSA-N 452.260 4.845 0 50 JJAA biogenic Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1C 1118312 FOTSVQQPIOZQHN-UHFFFAOYSA-N 493.629 4.523 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 1169851 KIGQDPNSFKYGIP-UHFFFAOYSA-N 451.939 4.518 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1OC)N(C(C)=O)c1ccccc1-2 2094524 ZSGHZTLNLIWZMN-DEOSSOPVSA-N 496.589 4.901 0 50 JJAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccco3)s2)cc1 2825462 XULGRQVUOKLRQM-UHFFFAOYSA-N 488.612 4.631 0 50 JJAA Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2871404 QSKBMHLGWKPNTJ-UHFFFAOYSA-N 478.920 4.619 0 50 JJAA CC[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 12418758 CZVUXNXEXYHPKC-FUVRYZOOSA-N 473.466 4.969 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14733611 HQSZUGIGHFOQAB-JWGURIENSA-N 467.013 4.616 0 50 JJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1CCc1ccccn1 14743818 RCKNBTSQIZJUML-LJQANCHMSA-N 487.604 4.967 0 50 JJAA O=C(CCc1nc2ccccc2s1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 14981433 CVGQSUHWESBASQ-XMMPIXPASA-N 457.599 4.981 0 50 JJAA Cc1oc(-c2ccccc2NS(C)(=O)=O)nc1CN(C)Cc1cc(CN2CCCCC2)cs1 15001423 AQPRNIJUMJVQGG-UHFFFAOYSA-N 488.679 4.701 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(C)c1 15069398 CPOAVFLAUPXOJS-RDGATRHJSA-N 486.641 4.932 0 50 JJAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)ccc1N1CCOCC1 15919252 YPRHTEIDDMORNO-WOJBJXKFSA-N 499.995 4.567 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239235269 VRDJJLYURLKXMQ-QGYALNPHSA-N 481.379 4.596 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@@H]54)[C@H]23)cc1 245236914 WRVGMBLWXWIJJY-RTKJTKBQSA-N 492.597 4.562 0 50 JJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 253612420 OMMPWAYKPXWRDV-ZMDPNCCPSA-N 460.611 4.524 0 50 JJAA BrC1(Br)C[C@@H]2[C@@H]3[C@@H]4[C@H]2[C@@H](C1)[C@H]4[C@H]1[C@H]3C1(Br)Br 254838700 SWTSSGUICVBEPX-WIPBCOLESA-N 475.844 4.736 0 50 JJAA C[C@H](NC1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1)c1cnn(-c2ccccc2)c1 299798617 TWIGJIGGIWYLDI-NRFANRHFSA-N 466.589 4.839 0 50 JJAA COCCCNC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334161782 IGENMVDLKGZRKB-SFNIFFSKSA-N 463.703 4.546 0 50 JJAA CSCC[C@@H](NC(=O)[C@@H](CC(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2[nH]1 334162402 SQTVCXVLMZQIKW-FGZHOGPDSA-N 450.608 4.544 0 50 JJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC(=O)[C@]2(O)C1 1848443696 QQQWWULPCZSUFF-CRIFULKISA-N 488.665 4.659 0 50 JJAA CSc1nnc2c(n1)O[C@@H](c1ccc(F)cc1)N(C(C)=O)c1ccc(Br)cc1-2 1159703 LMTOJWONAGICNC-SFHVURJKSA-N 461.316 4.606 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)c(OC)c1 1198012 WJFHOOFRNJIUCQ-UHFFFAOYSA-N 486.615 4.568 0 50 JJAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 1420873 GDYOOOJUHQYLSC-XZOQPEGZSA-N 453.897 4.839 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N(C(=O)Cc2ccccc2)[C@H]1c1cccc(OC2CCCC2)c1 1430588 GARKMOYVWJRWAN-VWLOTQADSA-N 462.546 4.681 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)cc1 2842159 WPHZLBQWGKWIRZ-UHFFFAOYSA-N 475.035 4.996 0 50 JJAA O=C(COc1ccc(I)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 9225068 UOVKUGHFJNPWGS-UHFFFAOYSA-N 487.253 4.619 0 50 JJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 9581501 CKRRRMZFPPIDPA-UHFFFAOYSA-N 450.141 4.597 0 50 JJAA CCN1C(=O)C[C@@](CC(=O)N(Cc2ccccc2)CC2CC2)(c2cccc(C(F)(F)F)c2)C1=O 11872854 JTVMVFHJFLIUMN-VWLOTQADSA-N 472.507 4.551 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n(C)n1 12038863 NFUBBVWMWQXKQD-XMMPIXPASA-N 497.014 4.757 0 50 JJAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)C(C)C)[C@@H]3OC)c(C)c1C 12050534 VTYJROYPKZPMQW-FTJBHMTQSA-N 450.623 4.688 0 50 JJAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CCc2nc4cc(F)ccc4[nH]2)CC3)cc1 12098989 BGADRVCIMQTBND-LJQANCHMSA-N 466.582 4.624 0 50 JJAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)c2)n1 12184771 CKMDKNVWXSQUMN-MHZLTWQESA-N 479.024 4.773 0 50 JJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c1=O 12217661 OZWJBHCHMIERQB-UHFFFAOYSA-N 467.654 4.734 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@H](NCCc1ccccc1)CC3 12456702 YITAOMSKSXFEHB-JOCHJYFZSA-N 466.610 4.744 0 50 JJAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3c(F)cccc3F)cnc2n1C 14745762 ANYQUXIJXMDGSL-UHFFFAOYSA-N 480.471 4.511 0 50 JJAA O=C(Cn1cccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 15005135 YDRRGXVBSCVSPE-HSZRJFAPSA-N 481.980 4.573 0 50 JJAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OCC)cc1)C(Cl)(Cl)Cl 25758750 XUJBFHPIFIAZMA-QGZVFWFLSA-N 482.861 4.933 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc(Cl)c1 39537219 FAFQIZHWPCFUDQ-RTWAWAEBSA-N 453.936 4.616 0 50 JJAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@@H]1CCCN(CCc2ccccc2)C1 299766525 JMOBASJMPCGTLB-IEWVHIKDSA-N 497.683 4.882 0 50 JJAA C=CC(=O)Nc1ccc(C(=O)N2CCC(c3nc(-c4ccccc4Br)no3)CC2)cc1 2325888890 FZIZKBFKMQPOPX-UHFFFAOYSA-N 481.350 4.643 0 50 JJAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCc1ccccc1-3 642800 YPHHVCBTGPRBLD-UHFFFAOYSA-N 478.595 4.877 0 50 JJAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c1 1166638 ZDHYVBMUVFDIPR-UHFFFAOYSA-N 495.420 4.668 0 50 JJAA COc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 1219227 SHYLEVNFTSJWSU-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1C 2715900 GMHYVASVIKYBCP-UHFFFAOYSA-N 498.963 4.882 0 50 JJAA aggregator C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 2843035 VZGFPDCNAWLXFM-GFCCVEGCSA-N 465.348 4.588 0 50 JJAA COc1cc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc(OC)c1OC 2978603 OQMTVHLTEBPBNJ-XDHOZWIPSA-N 493.899 4.930 0 50 JJAA CCOc1ccc(N(CC)C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)cc1 8595598 QWGDQGBWNMIZFV-UHFFFAOYSA-N 496.567 4.951 0 50 JJAA CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1C(C)C 9261861 ZPRQSHBOYRXZDB-UHFFFAOYSA-N 465.623 4.950 0 50 JJAA COc1ccccc1CN1CCC([C@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 11813571 MBJXLGCXWFFLLT-MHZLTWQESA-N 482.024 4.504 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2CC=CCC2)CC1 14882380 VHXINJOXAGUVHD-BKMJKUGQSA-N 452.618 4.506 0 50 JJAA Cc1cccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@H](C(C)(C)C)C3)c1 19908535 GISKQVWDQNTBAM-SFHVURJKSA-N 469.651 4.731 0 50 JJAA COc1ccc(CCNC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1OC 102987531 YOZBCODSVKGEHG-XIEYBQDHSA-N 472.585 4.957 0 50 JJAA CC(C)C[C@@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2n1C 252508826 XVAFIOSGKPVTOC-HXUWFJFHSA-N 489.041 4.674 0 50 JJAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(F)nc1F 1464437195 YIBNUBSTNZYIHM-GOSISDBHSA-N 453.308 4.532 0 50 JJAA COc1ccc(-c2cc(C(=O)Nc3ccc(NC(=O)NCc4ccco4)cc3)no2)c(F)c1 1875258057 KUHHALGPSKYWOG-UHFFFAOYSA-N 450.426 4.656 0 50 JJAA O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCCC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 1875309684 IOQNHSJBTWBDGK-HSZRJFAPSA-N 478.589 4.685 0 50 JJAA COc1ccccc1Oc1cc(-c2nc(-c3cc4cccn4c(O)n3)n([C@@H]3CCCOC3)n2)ccn1 1875349023 KIUSLXPREJZOJI-LJQANCHMSA-N 484.516 4.513 0 50 JJAA CCOc1ccc([C@@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)cc1OCC 683723 OSRNBBNQFYOTPF-QHCPKHFHSA-N 466.563 4.892 0 50 JJAA O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl 854964 BNGFGOJWBKAICQ-AWEZNQCLSA-N 461.581 4.893 0 50 JJAA CCOc1cc([C@@H]2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1OC(=O)C1CCCCC1 1063968 GBJUUYCYHZCZKA-SFHVURJKSA-N 451.519 4.816 0 50 JJAA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 1122470 ROWABSJWVVDQHX-UHFFFAOYSA-N 464.320 4.888 0 50 JJAA CC(C)S(=O)(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1 1124621 JGDIXIOUKGIXLO-UHFFFAOYSA-N 462.527 4.943 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(C)cc2)cc1 1148783 AUVXWEKPMASJEA-UHFFFAOYSA-N 483.615 4.509 0 50 JJAA CCOC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 1423128 JFDMVUOWSRDYLR-IBGZPJMESA-N 481.357 4.686 0 50 JJAA O=C(Nc1nc2c(F)cccc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 2723804 FDVXOHJZJWUTEL-UHFFFAOYSA-N 467.547 4.829 0 50 JJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c1 2748316 WAQMFXLDOLITMF-UHFFFAOYSA-N 470.481 4.736 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 6491933 OJQXUMMJHLQKNL-YBFXNURJSA-N 461.923 4.527 0 50 JJAA COc1ccc(/C=C/C(=O)N2CCC(n3c(-c4ccccn4)nc4ccccc43)CC2)cc1OC 12151328 LNKIHYHSOZAORJ-ACCUITESSA-N 468.557 4.992 0 50 JJAA CN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2ccc(-c3ccccc3)cc2)C1=O 12244465 WHGKEWIMVYTYLM-AJTFRIOCSA-N 473.598 4.581 0 50 JJAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccc(C(C)C)cc4)oc3C)c(=O)n(Cc3ccco3)c2n1 12446302 YKGSXGJJGVRXCR-UHFFFAOYSA-N 484.556 4.951 0 50 JJAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cnc(-c4ccccc4)s3)CC2)C1=O 14745392 NWMXPMSKVPMAFK-UHFFFAOYSA-N 474.630 4.672 0 50 JJAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc(Cl)ccc1Cl 16429866 ZBJZNJXYLYSZCE-UHFFFAOYSA-N 460.321 4.993 0 50 JJAA CCOC(=O)c1c(NC(=O)C(C)(C)Oc2cc(C)ccc2Cl)sc(C(=O)N(C)C)c1C 20167976 HMEVQVVIVVKOKS-UHFFFAOYSA-N 466.987 4.693 0 50 JJAA Cc1csc(CN(C)[C@@H]2CCc3c(sc4ncn(Cc5cccc(Cl)c5)c(=O)c34)C2)n1 23130115 SMBSWNNOSAUBRY-QGZVFWFLSA-N 471.051 4.914 0 50 JJAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)cc1 169758370 DBRAETWPQYWYMO-XMMPIXPASA-N 481.512 4.854 0 50 JJAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2nc(O)[nH]c2c1)c1ccc2ccccc2c1 746819478 YCCQKXMJKJBSTF-AREMUKBSSA-N 489.535 4.883 0 50 JJAA C[C@H](CN=c1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2F)n[nH]1)c1cc(F)cc(F)c1 1875361403 ZJWMUHRVYXQOQD-JLCFBVMHSA-N 458.459 4.648 0 50 JJAA Cc1cccc([C@H](C)C(=O)NCc2ccc3c(c2)CN(C(=O)[C@@H]2CC[C@H]4[C@H](C2)C4(F)F)C3)c1 2325853547 UITUFDMMADEJGN-UHVVYFEBSA-N 452.545 4.939 0 50 JJAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCN(c2ccccc2)CC1 900982 NUSRSEMBKQWFRC-QGZVFWFLSA-N 472.536 4.992 0 50 JJAA NC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCC2 1074200 VQQLIGHGFMYGJQ-UHFFFAOYSA-N 457.511 4.532 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2OC)cc1 1112636 KDTPDYYAODALDZ-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA CCc1cccc(CC)c1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 1141804 HTBITINJTFSBIQ-UHFFFAOYSA-N 452.576 4.654 0 50 JJAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)ccc1OS(C)(=O)=O 2813772 KAQJCBAECWRWAD-CQSZACIVSA-N 476.620 4.540 0 50 JJAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 3388341 XMRBDPCKWPVVQN-INIZCTEOSA-N 489.812 4.554 0 50 JJAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccc3c(c1)OCO3)C2 11910460 YAFWQBCOVFVSRR-QFIPXVFZSA-N 480.973 4.810 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)Cc4ccc(F)cc4)c(C)o3)cc2)o1 12040747 JZJGNOZKXGMDCS-UHFFFAOYSA-N 477.492 4.640 0 50 JJAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccccc3Cl)CC2)N1CCc1ccccc1 14530907 YVVNSSHGYZLRAS-UHFFFAOYSA-N 489.019 4.777 0 50 JJAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc(N(C)c5ccccc5)cc4)CC3)C2=O)cc1 14749297 IZZHXBLQZWETSH-UHFFFAOYSA-N 498.627 4.892 0 50 JJAA Cc1c(C(=O)N(C)Cc2nccs2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 14989215 DPWVFOZCUVOIOT-UHFFFAOYSA-N 493.658 4.889 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)c(Br)c3)[C@H]2C(=O)N1Cc1ccccc1 230032311 XXVFAWFFGVBSGV-BHIFYINESA-N 481.321 4.635 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)NC[C@@H]3CCC[C@@H]3c3ccccc3)CC2)cc1F 1470312890 VPNYGVCCBIOAHK-BJKOFHAPSA-N 451.586 4.756 0 50 JJAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)c1ccccc1 664614 ORINYKOVLQEKPP-INIZCTEOSA-N 489.391 4.506 0 50 JJAA COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1OC 711178 CHONZSZOGUMNCG-UHFFFAOYSA-N 492.576 4.542 0 50 JJAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1 881726 CLBVRUVCVFUBQX-UHFFFAOYSA-N 493.541 4.656 0 50 JJAA CCc1cccc(C)c1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 1146811 GRWIBQDJIPGJGL-UHFFFAOYSA-N 452.576 4.708 0 50 JJAA Cc1ccc(CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1 2835574 JZGKFKIJUAVNNR-UHFFFAOYSA-N 462.493 4.843 0 50 JJAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cccc(-n3nc(C)cc3C)c2)cc1OC 11785476 YSNSYXSBXLMZIS-UHFFFAOYSA-N 456.546 4.744 0 50 JJAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2ccc(C)cc2C)CC3)cc1 14532183 DZMCVIWVWMELDY-UHFFFAOYSA-N 463.622 4.562 0 50 JJAA c1ccc(CCSc2nnc(C3CCN(Cc4cccnc4)CC3)n2C[C@H]2CCCO2)cc1 15007438 CCHHRYAGEKEHTF-XMMPIXPASA-N 463.651 4.567 0 50 JJAA Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 16448206 SJTOAZYDRFECGU-UHFFFAOYSA-N 472.408 4.561 0 50 JJAA COc1ccc(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 19833005 RFICHUUIONSZKY-HNNXBMFYSA-N 499.563 4.838 0 50 JJAA Cc1ccc([C@H]2SC[C@H]3C(=O)N(c4ccn(Cc5ccccc5Cl)n4)C(=S)N32)cc1 20606389 JZSREBVHQXHNPU-GHTZIAJQSA-N 455.008 4.641 0 50 JJAA O=C(NCc1ccc(-n2cnc3ccccc32)nc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 1318063271 VFMWXOOSMRTBJH-HSZRJFAPSA-N 489.579 4.742 0 50 JJAA Cc1ccc(-n2c(-c3ccc(Br)cc3)nc(N)c(NC(=O)c3ccccc3)c2=O)cc1 2050024939 JSJDCAHUKXWUNE-UHFFFAOYSA-N 475.346 4.805 0 50 JJAA C[C@H](c1noc(C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)n1)c1ccco1 2325850378 WLXPKVDELCERGB-IBGZPJMESA-N 463.559 4.585 0 50 JJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 953151 LOVJKZGZFFNTGU-NRFANRHFSA-N 476.554 4.851 0 50 JJAA C[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 1063429 UZWUKPQGQJBLIA-NSYGIPOTSA-N 464.359 4.745 0 50 JJAA COc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 1122112 MHKDYJWCGKGLLW-UHFFFAOYSA-N 458.967 4.876 0 50 JJAA O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(OCc2ccccc2)cc1 2187685 KEOUEVCHTRYOQV-UHFFFAOYSA-N 464.565 4.982 0 50 JJAA COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1Cl 2858776 HGGJPBBBNQKIPA-UHFFFAOYSA-N 463.964 4.844 0 50 JJAA CC(C)CC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3130662 MOKLBCKAYOEIJR-GFCCVEGCSA-N 461.640 4.594 0 50 JJAA CCOC(=O)C[C@@H](NC(=O)OCc1ccc(CC)cc1Br)c1ccc(OC)cc1 3626807 PBRPWKZBQUYKLD-HXUWFJFHSA-N 464.356 4.941 0 50 JJAA O=C(Nc1ccc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)cc1)C1CCCC1 11912824 DUENXLFYBHFLSP-UHFFFAOYSA-N 461.585 4.899 0 50 JJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 12165819 FRJCBGVHGIOZKI-DEOSSOPVSA-N 490.625 4.755 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCc2cccc(F)c2)c1)C(=O)c1cccs1 14981611 RUKQIOSBODWRJT-QFIPXVFZSA-N 452.551 4.777 0 50 JJAA CC[C@@H](C)n1cc(C(=O)NCc2cc3ccccc3s2)c(=O)c(C(=O)N2CCCCCC2)c1 14993322 QXGQPLQKQNGMOE-GOSISDBHSA-N 465.619 4.980 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1ccc(C(F)(F)F)cc1)CC3 15068403 ODLKNHUIDDPAAF-QGZVFWFLSA-N 470.520 4.567 0 50 JJAA CCn1nc(C)cc1C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 20271972 MVNKPYSANXGOLZ-QHCPKHFHSA-N 482.625 4.648 0 50 JJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2cccc(Cn4cccn4)c2)C3)c1 20272304 YCJHPSNFEHQUBN-XMMPIXPASA-N 483.543 4.982 0 50 JJAA CC(C)[C@@H](CC(F)(F)F)NC(=O)Nc1nc2ccc(I)cc2s1 1216807812 UKXCHQDVSCWPRF-SNVBAGLBSA-N 457.259 4.999 0 50 JJAA Cc1cc(NC(=O)N[C@H](C)c2ccc(N3CCCNC3=O)cc2)nn1-c1cccc(Cl)c1 1466014259 KFBCWUHSMKMRSR-MRXNPFEDSA-N 452.946 4.637 0 50 JJAA COc1cccc([C@]2(C)CCN(c3ncnc4c3cnn4-c3cccc(Br)c3)C2)c1 1776002739 AUMKYNODJIOVNA-HSZRJFAPSA-N 464.367 4.755 0 50 JJAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCc4sccc4[C@H]3c3ccc(Cl)cc3)ccc2N1C 1875334278 IOWZIQRFDAFIHS-JLCFBVMHSA-N 451.979 4.966 0 50 JJAA Cc1ccc2c(c1)[C@@H](NC(=O)c1cc(CN3C(=O)c4ccccc4C3=O)cc(C)c1O)CCC2 2325852358 BSXAZMNBKOHVBS-DEOSSOPVSA-N 454.526 4.613 0 50 JJAA Cc1cccc(C)c1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 816855 YNLUFOWEKYUPLD-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(CC)c3ccccc32)cc1 871591 IELSEQGBNQCJCN-OHTDUKGKSA-N 451.522 4.824 0 50 JJAA C[C@H]1CCCN(C(=S)SCC(=O)c2cc(Br)cc(Br)c2O)C1 896361 WVXUIXINYPYVRB-VIFPVBQESA-N 467.248 4.850 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1I 1004051 NRKDJIUHSGOGKG-UHFFFAOYSA-N 478.330 4.615 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1Cl 1012538 XSJVUYKAXHACFM-UHFFFAOYSA-N 499.858 4.742 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(Cc2ccc(O)c(NC(=O)COc3ccccc3)c2)cc1O 1134474 KUOUTQXUXGKCIG-UHFFFAOYSA-N 498.535 4.724 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1166237 VXUYOYLJZHAEEW-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1184568 YZDBBGIQOSBBEC-MRXNPFEDSA-N 479.216 4.955 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccco4)c3N2)cc1 2792001 YSFKJAYUDPYZLA-IAGOWNOFSA-N 476.484 4.741 0 50 JJAA Cc1cc(C)cc(N([C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 3017358 ABXTYSVRUKRJQS-QFIPXVFZSA-N 450.604 4.687 0 50 JJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCC(C(N)=O)CC2)C1 4177220 PKMDVLNSEKYPDC-MRXNPFEDSA-N 485.625 4.628 0 50 JJAA COc1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCc2ccsc2)cc1C 11784757 VOVYNKGVZNSWGM-REWPJTCUSA-N 492.670 4.993 0 50 JJAA Cc1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1nccc(-c2ccccc2F)n1 11973124 FVYCBDMQZSODEM-UHFFFAOYSA-N 452.493 4.597 0 50 JJAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N(C)Cc4cccc5ncccc45)c3C)nc1-2 14882799 DYPGYMPONILJNP-UHFFFAOYSA-N 490.567 4.565 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H]3c3nc4ccc(F)cc4[nH]3)CCC(=O)N2)cc1 14994071 JRRIGGOYEBRMKD-NVQXNPDNSA-N 480.609 4.759 0 50 JJAA COc1ccc2ccccc2c1CN1C[C@H](Sc2ccccn2)C[C@H]1C(=O)N(C)Cc1ccon1 14995135 LSTJIJRYARXYMB-QPPBQGQZSA-N 488.613 4.625 0 50 JJAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccco1 15746658 NAELWZOOOSCYKF-UHFFFAOYSA-N 489.294 4.819 0 50 JJAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 16382948 RKTNIXJVIKPGHG-QHCPKHFHSA-N 495.576 4.734 0 50 JJAA COc1ccc(CN2CCC[C@@H](c3nc(SCc4ccccn4)ncc3C)C2)c(OC)c1 19742744 OZPHLMNJPSILIQ-HXUWFJFHSA-N 450.608 4.869 0 50 JJAA Cc1ccc(S(=O)(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)s1 20539351 NOCSTLPJEOMQKZ-UHFFFAOYSA-N 456.568 4.538 0 50 JJAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(Br)ccc4N4CCCC[C@H]43)C2=O)cc1 250462807 AMIFHIMNIDLZCQ-WIOPSUGQSA-N 496.405 4.950 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@@](C)(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C[C@H]2F)[C@H](F)C1 257362228 SHVNBRXOPBRFCM-IMWWXNSKSA-N 475.621 4.546 0 50 JJAA O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC(c2nc(C(F)(F)F)cs2)CC1 1875307695 RXHBGTPKZPDLJL-UHFFFAOYSA-N 462.419 4.937 0 50 JJAA CC[C@H]1Oc2cc([C@@H](C)NCc3nc(-c4cc(Br)cs4)no3)ccc2NC1=O 2325860741 RIJOEYPQKMHGHV-QMTHXVAHSA-N 463.357 4.521 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)cc1OC 1072880 MCIHCNZWNDZYBL-UHFFFAOYSA-N 468.575 4.905 0 50 JJAA CCOC(=O)c1ccc(NC(=S)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1 1099658 WNPQQVDAYFPMLV-UHFFFAOYSA-N 452.498 4.563 0 50 JJAA CSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1120354 JRJVXSRVHGCCGP-UHFFFAOYSA-N 454.617 4.501 0 50 JJAA O=C(N[C@@H](c1ccccc1)C1CCCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1156450 CXJNWNDVEIEQMW-FTJBHMTQSA-N 452.554 4.942 0 50 JJAA Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCn1cc(Cl)c(C)n1 2741100 GYUBZZSGQDLSDB-UHFFFAOYSA-N 482.009 4.684 0 50 JJAA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCc1ccc(Br)cc1 2860791 SHODLCIJVBRCOL-UHFFFAOYSA-N 461.385 4.543 0 50 JJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)c1 3051997 MHNLEKCVCLUASK-QGZVFWFLSA-N 460.814 4.725 0 50 JJAA O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455560 XIHPVAIRWRUKDP-LJQANCHMSA-N 465.230 4.993 0 50 JJAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)c1[nH]c3ccc(Cl)cc3c1C)C2 12183776 ZYVVVTGVHUKKLI-UHFFFAOYSA-N 493.032 4.952 0 50 JJAA COc1ccccc1[C@]1(CC(=O)N2CCC[C@H]2c2ccc(F)cc2)CC(=O)N(C2CCCC2)C1=O 12245426 CGKXICKEAISAPM-FIPFOOKPSA-N 478.564 4.527 0 50 JJAA CCn1cc(-c2nnc(SCc3nc(-c4ccc(OC)c(OC)c4)no3)n2C)c2ccccc21 14135751 RJJUTYYFSUIDLD-UHFFFAOYSA-N 476.562 4.816 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC(C)(C)C)cnc2n1C[C@H]1CCCO1 14741922 UGWIIPBAJMVAML-LJQANCHMSA-N 464.566 4.712 0 50 JJAA CO[C@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1)c1ccccc1 14958344 SPBXWFCKFFRPLH-SXOMAYOGSA-N 474.601 4.898 0 50 JJAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)c1 14992078 MOEGHZPEAVEJKP-OAQYLSRUSA-N 459.615 4.747 0 50 JJAA Cc1c(C(=O)N2CCC(N3CCC[C@@H](CO)C3)CC2)sc2ncnc(NCCC3=CCCCC3)c12 14994628 MTQKULWDILWVFL-OAQYLSRUSA-N 497.709 4.611 0 50 JJAA Cn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(F)c1 14999518 AULKVPHGJHKNRT-QFIPXVFZSA-N 488.654 4.889 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)ccc2Cl)cc1 101471737 IRSGRDFIUPMCCS-FTRWYGJKSA-N 467.418 4.802 0 50 JJAA Cc1cc(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)n(-c2ncc(Cl)cc2Cl)n1 170520035 SZUUKCPWGJIKCN-GOSISDBHSA-N 486.359 4.532 0 50 JJAA CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1 210464182 MJSHVHLADKXCML-UHFFFAOYSA-N 476.669 4.534 0 50 JJAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1)c1ccccc1 239046988 GBCHTARZVMPMND-QRMRWVLYSA-N 479.532 4.656 0 50 JJAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)C1 241965592 UUBWXQTVDPXMAW-UYAOXDASSA-N 474.648 4.631 0 50 JJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccc4ccccc4c3)C[C@@H]2CCC(=O)O)CC1 299797212 QLQRTVKTZKXVMB-RRPNLBNLSA-N 487.644 4.726 0 50 JJAA COc1ccccc1N=c1[nH]c(CN(Cc2ccc(-c3cccc(F)c3)s2)C(C)C)nc(=N)[nH]1 1875317601 DYWPTYLCEBRHRC-UHFFFAOYSA-N 478.597 4.736 0 50 JJAA CC(C)c1ccc(Oc2ccc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 2050025054 QMAUXKCYUBNFLE-UHFFFAOYSA-N 494.613 4.553 0 50 JJAA COc1ccccc1NS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccccc2)c1 826742 UXLOEQYBVIRQRQ-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2ccc(Cl)cc2)cc1 1137096 OSKZJJRFJOKIFI-UHFFFAOYSA-N 477.413 4.809 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 1220317 OYYYMNBLRRAETF-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2238679 YJRKGCXQFMFTNK-FGZHOGPDSA-N 476.945 4.992 0 50 JJAA CN(c1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1ccccc1 2813612 FIDFEPCKYBQMDB-UHFFFAOYSA-N 493.025 4.967 0 50 JJAA CCOc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc(OCC)c1OCC 2881495 GMDBEXURCIXPNT-UHFFFAOYSA-N 461.990 4.540 0 50 JJAA O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 8856778 BIAFLOPRZGVOMZ-UHFFFAOYSA-N 488.617 4.548 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 11784097 NLYFARIUXLUPSS-MUUNZHRXSA-N 480.612 4.728 0 50 JJAA COc1ccc(CCNC(=O)COc2ccc(-c3nc4ccccc4s3)cc2CN(C)C)cc1 11841411 VTZCMRNPBYJFCP-UHFFFAOYSA-N 475.614 4.771 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2cccc(F)c2)C4)cs1 12099460 HYBIGEMFUFNQAY-KBXCAEBGSA-N 468.623 4.661 0 50 JJAA Cc1c(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cnn1C 14986771 KFYOOYCRSNXWMU-HSZRJFAPSA-N 455.002 4.570 0 50 JJAA Cc1noc(C)c1S(=O)(=O)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 20351304 WMQGMYDTDDGRRE-UHFFFAOYSA-N 481.549 4.796 0 50 JJAA COc1ccc2[nH]cc(CCNC(=O)Cc3c(-c4ccccc4)oc4c(=O)cc(C)oc34)c2c1 1772491522 GKEIZBKJGXVFGX-UHFFFAOYSA-N 456.498 4.753 0 50 JJAA Cc1cc(-c2noc([C@H](C)NC(=O)c3cnn(-c4ncccc4Cl)c3C(F)F)n2)ccc1F 1857530328 ICIVCYHFMGPVMV-NSHDSACASA-N 476.846 4.847 0 50 JJAA O=C(NCc1cc(O)nc(C2CC2)n1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302364 MSTUMZJVHFJKCK-XMMPIXPASA-N 490.435 4.564 0 50 JJAA C[C@H](CNC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)c1ccc(F)cc1F 1875327353 WISHVDRHTSPOAE-PBHICJAKSA-N 460.525 4.667 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)C2CCCCC2)cc1 634585 GGQJBMNLTDCQEA-UHFFFAOYSA-N 465.413 4.720 0 50 JJAA O=C(NCc1ccco1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 1158970 JWHZZCUREVZUIU-XDHOZWIPSA-N 459.727 4.783 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1190448 DXAFNFKPCXVWON-QGZVFWFLSA-N 458.798 4.610 0 50 JJAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(OC)cc3)cc12 1792146 IHCRWRYYDHSGER-UHFFFAOYSA-N 477.307 4.577 0 50 JJAA biogenic COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)ccc1OCc1ccccc1 1836927 HDJKPKVUOOHCBY-HMAPJEAMSA-N 475.957 4.607 0 50 JJAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CSc1nc2ccccc2s1 2840769 XYTBJZGWQIYKNC-UHFFFAOYSA-N 486.622 4.927 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)cc2C)cc1 2979912 VMFVODUPVPGNNK-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 9892539 JGBZSOAYJPRODF-UHFFFAOYSA-N 479.602 4.589 0 50 JJAA N=C(S[C@@H]1CC(=O)N(c2ccccc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 13590133 FCKDOLXMJLQTML-DHIUTWEWSA-N 454.555 4.838 0 50 JJAA S=C(Nc1cccc(I)c1)Nc1cccc(I)c1 19926350 OCDRQBACVLHIFA-UHFFFAOYSA-N 480.112 4.705 0 50 JJAA Oc1nc(COc2ccc(-c3cccnc3N3CCOCC3)cc2)nc2ccc(Br)cc12 1875387484 JZPYSNOXACJKFV-UHFFFAOYSA-N 493.361 4.576 0 50 JJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)Nc1ccc(F)c(Cl)c1 626856 OQYINXZKEGDLJP-UHFFFAOYSA-N 454.841 4.711 0 50 JJAA O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1 678380 UEONJYFQJOGPLJ-UHFFFAOYSA-N 483.347 4.544 0 50 JJAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 808529 WSXNEBHYPMMRLR-UHFFFAOYSA-N 456.372 4.935 0 50 JJAA COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(C)cc2[C@H]1c1ccccc1 845526 QBNORYKAJBUHON-RUZDIDTESA-N 460.530 4.677 0 50 JJAA Fc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(-c4nc5c6ccccc6ncn5n4)cc3N2)cc1 2806957 DDJCOXZOAACNBJ-SJLPKXTDSA-N 453.403 4.940 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)n2C)cc1 2835594 UCGMQCPCJWPYIY-UHFFFAOYSA-N 481.803 4.561 0 50 JJAA CCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(SC)cc1 2879200 BZCFFWGEZVHRMY-UHFFFAOYSA-N 496.654 4.587 0 50 JJAA C[C@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2888406 JMTOJGPGCHUVLJ-SNVBAGLBSA-N 466.184 4.549 0 50 JJAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCc3ccc(F)c(F)c3)CC2)cc1 12242815 AURCMQDVAXSOLR-UHFFFAOYSA-N 453.508 4.793 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cccnc3SC)CC2)N(C)C(=O)c2ccco2)c1 14992553 BIKKCQGXRROWDE-QHCPKHFHSA-N 493.629 4.641 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 16217239 VXMUCEAMXXGKFX-UHFFFAOYSA-N 496.604 4.511 0 50 JJAA Cc1ccccc1[C@@H](C)c1noc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 252493616 NEIOVBOUANKCRJ-MRXNPFEDSA-N 490.423 4.861 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc(Br)cc2)cc1 2050024790 SETZSCLEBWJDPO-UHFFFAOYSA-N 498.402 4.789 0 50 JJAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1O 649770 LGCBJOUXQIDDFT-QGZVFWFLSA-N 461.341 4.630 0 50 JJAA COc1cc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc(OC)c1OC 779051 GOQAPODPEJAPJW-UHFFFAOYSA-N 452.898 4.660 0 50 JJAA COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3sc4c(c13)CC[C@@H](C)C4)CC2 937499 NNVKITVYNZDQGL-CQSZACIVSA-N 469.632 4.510 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 1068467 BAIQUTTVSCYBHJ-UNMCSNQZSA-N 485.510 4.514 0 50 JJAA COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 2837667 BOTHYXKVDQOSHK-UHFFFAOYSA-N 451.379 4.553 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 2843677 FGPJAUKSOQSLQB-UHFFFAOYSA-N 462.615 4.915 0 50 JJAA Cc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2982892 RLQYRVOUHKWWMQ-UHFFFAOYSA-N 468.644 4.548 0 50 JJAA COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2ccc(F)cc2)cc1 3006351 WUGIKSNMIAWWNO-XMMPIXPASA-N 465.521 4.599 0 50 JJAA Cc1nnc(N2CCN(C(=O)Nc3cc(F)ccc3F)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12 8604111 DXVMVOMCKJUKEQ-UHFFFAOYSA-N 497.937 4.718 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cc(C)ccc4C)ccc32)cc1 8608739 KYFQMTXZLAQXOI-UHFFFAOYSA-N 470.616 4.554 0 50 JJAA aggregator CCCOc1ccc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccco2)cc1OC 8801968 NFDVTLIEILLCHW-RUZDIDTESA-N 454.567 4.712 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N(CC3CCC3)C[C@@H]3CCCO3)CCC(=O)N2)c2ccccc12 11815857 MLXLALLSCDKZLR-IADCTJSHSA-N 478.633 4.628 0 50 JJAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1 12465910 IILFAVIWDPHVSL-UHFFFAOYSA-N 491.613 4.827 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCCC[C@@H]2CCNC(C)=O)c(F)c1 12709764 AKWQHKRSABAQHC-OAQYLSRUSA-N 450.558 4.568 0 50 JJAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)C1=O 14534014 RKWNFPZBPUBAOO-UHFFFAOYSA-N 499.611 4.924 0 50 JJAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccco2)c1=O 14993348 UUEMGZSCTVJTLP-RUZDIDTESA-N 475.589 4.804 0 50 JJAA C[C@@H](CN1CCC(O)(c2ccc3oc(C(=O)NCc4ccccn4)cc3c2)CC1)c1ccccc1 15068411 RRDCSEMHNJRCEV-NRFANRHFSA-N 469.585 4.845 0 50 JJAA CCC[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2 16361008 BUJSDNCGRMNZNC-KIZRYQFWSA-N 499.706 4.949 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239184833 RBJFBZHOWJLXPD-UCHKQQSZSA-N 491.385 4.821 0 50 JJAA C[C@H]1CN(Cc2ccc(CN(C)C(=O)c3c(Cl)ccc(Br)c3N)cc2)C[C@@H](C)O1 1875356565 QOGRYFGJQIVTLI-GASCZTMLSA-N 480.834 4.566 0 50 JJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(C[C@@H](c2ccc(O)cc2)C2CC2)n1 2325863318 DLIWPJBACVPVIY-QGZVFWFLSA-N 452.308 4.783 0 50 JJAA Cc1cc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)ccc1Br 1127697 PMSIOVDONOAGPZ-UHFFFAOYSA-N 475.412 4.813 0 50 JJAA Cc1ccc(Cn2nc(C)c(NC(=O)[C@@]3(C)CC3(Br)Br)c2C)cc1 2091354 RSBBQBFBXCXNPT-QGZVFWFLSA-N 455.194 4.691 0 50 JJAA CCn1cc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c(C(=O)NCC(C)C)n1 2800167 AKGIHMLVNMIHPF-UHFFFAOYSA-N 460.578 4.609 0 50 JJAA Cc1ccccc1[C@@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)C1 11971658 UQXGXABDVABQNA-PBBNMVCDSA-N 476.592 4.870 0 50 JJAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NC[C@@H](c3ccccc3)N3CCCCC3)c2C)n1 12192001 GDZNUNIPNKFTTR-SANMLTNESA-N 496.615 4.603 0 50 JJAA CC(C)c1ccccc1OCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)COc1ccccc1C(C)C 12383132 IYLXVDIPSBHOEI-ZEQRLZLVSA-N 466.622 4.935 0 50 JJAA COc1ccc(F)c(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)c1 14747164 IATSSGWAUJEFOA-UHFFFAOYSA-N 497.592 4.920 0 50 JJAA C[C@H](CCc1ccccc1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 14880021 QBGCQSORKFALQB-XMMPIXPASA-N 456.634 4.620 0 50 JJAA CC[C@@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1 14997972 BWUNHAPDLXAHMQ-JOCHJYFZSA-N 477.649 4.930 0 50 JJAA CCOC(=O)c1sc(N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 16790508 CPTCCPHIALRECO-QGZVFWFLSA-N 487.833 4.680 0 50 JJAA CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OC(F)F 20607892 GYDYBCRJKVLRCU-HXUWFJFHSA-N 455.465 4.514 0 50 JJAA CC12OC3C(OCc4ccccc4)C(O1)C(OCc1ccccc1)C(O2)C3OCc1ccccc1 36455086 WOIQBTWGEUUTGT-UHFFFAOYSA-N 474.553 4.613 0 50 JJAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1c(O)c2cccc3c2n(c1=O)CCC3 100662870 RGUAVMZDAYNMHH-UHFFFAOYSA-N 482.359 4.792 0 50 JJAA CC1(C)[C@@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]21 257359038 YAMYKMZVEBXQTC-PGHKXHHDSA-N 480.651 4.540 0 50 JJAA C[C@]1(c2cccnc2Cl)NC(=O)N(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)C1=O 1875322168 KQPUQOJJBDOCOM-RUZDIDTESA-N 458.905 4.533 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(C)cc2)cc1OC 839931 QMYLCQULYCWHFW-UHFFFAOYSA-N 492.956 4.639 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)C(C)C 1108355 RAIGQOVCQNZORS-UHFFFAOYSA-N 484.803 4.832 0 50 JJAA CCc1c(C)sc(NC(=S)Nc2ccc(I)cc2)c1C(=O)OC 1121492 NENLQPIHQZTYMD-UHFFFAOYSA-N 460.362 4.819 0 50 JJAA COCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(Cl)cc1 2838714 ZLBDGYZMDWCGBI-UHFFFAOYSA-N 455.342 4.768 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 2964820 BMVKMAOYKUBSHY-UHFFFAOYSA-N 468.575 4.545 0 50 JJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 6088426 XNJHSPUSTYIGPB-LLVKDONJSA-N 472.375 4.657 0 50 JJAA COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccccc3C)c2=O)cc1OC 8603924 DOWLUENIRIFFJL-UHFFFAOYSA-N 458.539 4.741 0 50 JJAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)CSc1ncccn1)C2 11785758 HWOFHCGXTUWAKA-OAQYLSRUSA-N 456.571 4.521 0 50 JJAA CC(=O)Nc1cc(C(=O)N2CC[C@H](c3ccccc3F)C2)cc2ncn(Cc3ccc(F)cc3)c12 11842220 CTYFOYRBNJDRQA-IBGZPJMESA-N 474.511 4.951 0 50 JJAA CO[C@@H](C(=O)N1CCC[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H]21)c1ccccc1 12037619 UUSKXCPGDLDYMB-BAGYTPMASA-N 460.496 4.546 0 50 JJAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 12132917 IQTLCGPRCPCRSY-UHFFFAOYSA-N 496.590 4.740 0 50 JJAA COc1cc(CN2CCC3(CC[C@@H](CNC(=O)C(C)C)O3)CC2)ccc1OCc1ccccc1 12281724 LCZZGBHXVFEHBB-DEOSSOPVSA-N 466.622 4.560 0 50 JJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)C2CCC2)cc1 19229248 KZNSREVBKRJPPS-UHFFFAOYSA-N 463.578 4.656 0 50 JJAA CCN(Cc1ccccc1)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 19744119 APDYVONJNHRZCC-UHFFFAOYSA-N 475.608 4.668 0 50 JJAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2cccc(Cl)c2)CC1 20028636 FUQFIDSEJUBGDM-UHFFFAOYSA-N 481.934 4.945 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 195528884 RSEUZQMRXZIGES-MZKRTTBSSA-N 456.420 4.583 0 50 JJAA CC(=O)c1oc2ccccc2c1NC(=O)[C@H](C)N1CCO[C@@H](c2cccc(Br)c2)C1 195529730 NLWFNEHSFSLJID-VBKZILBWSA-N 471.351 4.798 0 50 JJAA COc1ccccc1N(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)C(=O)c1ccc(Cl)c(Cl)c1 239310222 IGDLZOWSMBRSLB-FIIPNDBVSA-N 497.378 4.659 0 50 JJAA C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc3c(c2)-c2ccccc2C3)CC1 915259478 OVTAOXCFSGGUKH-IBGZPJMESA-N 450.542 4.827 0 50 JJAA O=C(c1cccc(-c2cn[nH]c2)c1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857699568 TZHCXHINDQZTIG-SANMLTNESA-N 486.616 4.705 0 50 JJAA O=C(N[C@H]1CCOc2ccc(-c3ccccc3)cc21)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 1875252357 YQSHYHKPPBXJJI-NVQXNPDNSA-N 480.568 4.722 0 50 JJAA CC(=O)NCc1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2cccc(CO[C@@H]3CCC[C@@H](C)C3)c2)cc1 1875252825 PLOZJOONCKVFAW-LNYUQPRGSA-N 491.632 4.661 0 50 JJAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1 657400 YWJBBNWYUYUSMR-UHFFFAOYSA-N 481.552 4.992 0 50 JJAA CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 1145310 LAQHXBQXJIOLKK-UHFFFAOYSA-N 461.547 4.695 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 1814992 MNEWIWDTWYALMA-CVGPFBNFSA-N 481.017 4.575 0 50 JJAA COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C(=O)Nc2ccccc2OC)c1C 2766873 RYMGPNVMEITAFE-UHFFFAOYSA-N 460.458 4.635 0 50 JJAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 2976834 GYVOPPMKHJBIKX-KRWDZBQOSA-N 478.804 4.566 0 50 JJAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1 6768085 YBVWULXYDNLTLC-SFTDATJTSA-N 493.629 4.588 0 50 JJAA COC(=O)c1cc(CNC(=O)[C@H](c2ccccc2)C2CCCC2)cc(NC(=O)Cc2cscn2)c1 12203406 ZQPRHOSRGQQPTO-RUZDIDTESA-N 491.613 4.701 0 50 JJAA COc1ccccc1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14732988 QBJVBNQHGUKDIL-RRPNLBNLSA-N 497.639 4.577 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 15000657 ZTUQYHRDMQGHEA-UHFFFAOYSA-N 475.511 4.538 0 50 JJAA Cc1ccc(N=P(c2c(C)nn(-c3ccccc3)c2C)(N2CCOCC2)N2CCOCC2)cc1C 22205173 CLEDFGLJXONXAK-UHFFFAOYSA-N 493.592 4.759 0 50 JJAA CCOc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccsc1 170618399 QPRCIDJBAWUESF-OAQYLSRUSA-N 469.588 4.510 0 50 JJAA COc1c(F)c(F)cc2c(=O)c(C(=O)Nc3nnc(C4CCCCC4)s3)cn(C3CC3)c12 888104572 FOEFONZNUHKIOU-UHFFFAOYSA-N 460.506 4.775 0 50 JJAA C[C@@]1(c2cccnc2Cl)NC(=O)N(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)C1=O 1875322169 KQPUQOJJBDOCOM-VWLOTQADSA-N 458.905 4.533 0 50 JJAA C[C@@H](c1nc([C@H]2CCOc3ccccc32)nn1-c1cncc(Br)c1)n1cc(Cl)cn1 1875349485 ZBHHOXPGNFJEHW-UGSOOPFHSA-N 485.773 4.798 0 50 JJAA O=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccc(COc2ccc(Br)cc2)cc1 1875352749 CQWRLMRKTYWAQJ-UHFFFAOYSA-N 481.325 4.882 0 50 JJAA C(=C/CN1CCC[C@@H](n2cnc3ccccc32)C1)\CN1CCC[C@H](n2cnc3ccccc32)C1 2325724431 QDRGTTUMTIMBST-POAGTGADSA-N 454.622 4.916 0 50 JJAA Brc1ccc([C@@H]2C[C@H]2c2nc(-c3cc(Br)cn4ncnc34)no2)cc1 2325819552 ILYMGVRWSMGUDH-QWHCGFSZSA-N 461.117 4.575 0 50 JJAA Cc1cccc(C(=O)Nc2ccc(I)cc2C(=O)N2CCCC[C@@H]2C)c1 714102 MSLINSXRJADATC-HNNXBMFYSA-N 462.331 4.867 0 50 JJAA CCc1cccc(CC)c1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 1148160 SUEFOEWMTPUTJP-UHFFFAOYSA-N 466.603 4.962 0 50 JJAA CCOc1cccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1OC 1159734 ZWOJXLZVKDSUEE-SFHVURJKSA-N 475.368 4.933 0 50 JJAA CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1167038 KIJKGCOMUWJZBC-GOSISDBHSA-N 454.548 4.671 0 50 JJAA Cc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 1171881 JQJLFIXFJDQNEA-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA O=C(CSc1nccc(-c2cccs2)n1)Nc1ccn(Cc2c(F)cccc2Cl)n1 2793542 ZKEKTTFLKWUEJZ-UHFFFAOYSA-N 459.959 4.973 0 50 JJAA O=c1/c(=C\c2ccc(OCc3ccccc3)c(Br)c2)sc2nc3ccccc3n12 2949623 HXOATSLGUMPXDQ-FYJGNVAPSA-N 463.356 4.798 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1OC 2978464 JNCJSHZZZBJQFP-UHFFFAOYSA-N 469.950 4.736 0 50 JJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2F)C1 12183243 PHAUEHRDGMDSRM-GOSISDBHSA-N 495.982 4.773 0 50 JJAA Cc1cc(C(=O)N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)c(=O)[nH]c1C 12245278 PPFLXONDKSCOBY-LJAQVGFWSA-N 494.591 4.892 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](N1CCC(Cc2ccccc2)CC1)CC3 15008123 OBSGZRAVIMKYGI-QHCPKHFHSA-N 470.642 4.713 0 50 JJAA O=C(NC[C@@H]1CCCO1)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 15684589 NURMDFVDFSEBAZ-UQRWVXEISA-N 450.922 4.666 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc(C)c1C 16115669 BZFAASVSSJHDRQ-MYNGYRLFSA-N 457.551 4.938 0 50 JJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1 16214218 JYVXLDVIMPOTBQ-DHDCSXOGSA-N 481.755 4.859 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)=N1 16700002 PJAHATGIEUXKJX-DMVFFGLYSA-N 493.437 4.555 0 50 JJAA O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(Cl)c(Cl)c1 18154544 SOTJWZZGBLRYKU-JQBYJRRVSA-N 463.320 4.530 0 50 JJAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(-c2ccccc2)on1)C3 19223251 XJHVLQRVUXTPCH-IBGZPJMESA-N 478.618 4.575 0 50 JJAA COc1ccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1 139649849 UCTFHQIYDHXCOT-AHWVRZQESA-N 450.487 4.623 0 50 JJAA NC(=O)[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1)c1ccccc1 844254115 NWBBWGRYHWZMHW-VWLOTQADSA-N 486.549 4.538 0 50 JJAA C[C@H]1CN(c2ccc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)cc2F)C[C@@H](C)O1 916413559 JYEGRGKSRFIDLA-FIAZIHOUSA-N 489.547 4.634 0 50 JJAA CC[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)Oc1ccccc1C 1875327534 YKWWQPDXOPPNCL-CTNGQTDRSA-N 468.598 4.751 0 50 JJAA O=C1C[C@](O)(C(=O)N2CCC[C@@H](Cc3csc4ccccc34)C2)c2cc(Cl)ccc2N1 1875347065 QAMVNXISQORSQW-IZHWHUGBSA-N 454.979 4.566 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1Cl 1166871 IOOLBXZKMJOMNN-UHFFFAOYSA-N 482.924 4.669 0 50 JJAA C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 8989855 XMNVOXCSKXWTLZ-QGZVFWFLSA-N 473.392 4.522 0 50 JJAA COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)CC1 9411137 ZRMLZFIGNGRVSU-OXQOHEQNSA-N 491.539 4.576 0 50 JJAA CC(=O)Nc1cc(C(=O)N2CC[C@@H](c3ccccc3Cl)C2)cc2ncn(CCc3ccccn3)c12 12036876 QQFDHIVPWYIZAO-LJQANCHMSA-N 487.991 4.916 0 50 JJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1 12098008 QLNMIQNWERTFBG-LUAJHVPRSA-N 476.514 4.975 0 50 JJAA CCc1ccc(CN2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1 12098494 QILSDBPZOSCUQT-HKBQPEDESA-N 496.655 4.632 0 50 JJAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)ccc1OC 12129081 SPIKRYZWSCQMHO-LJQANCHMSA-N 458.986 4.997 0 50 JJAA COc1ccccc1CCC(=O)NCc1nnc(SCCc2ccccc2)n1CC(C)C 12245197 IKGLRTWVQRJRRX-UHFFFAOYSA-N 452.624 4.527 0 50 JJAA O=C(c1nn(Cc2ccccn2)c2c1CN(CCCc1ccccc1)CC2)N1CCc2ccccc2C1 14534916 CAWSPOMYAAWJGV-UHFFFAOYSA-N 491.639 4.516 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)cc1 16310489 LDXQMRQPGQXIDR-UHFFFAOYSA-N 484.021 4.720 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(Oc3ccccc3)cc2)cc1 16425570 UKTYMZYQFQYAMZ-UHFFFAOYSA-N 496.629 4.914 0 50 JJAA CCN(CC)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 18172687 DFXPAFAUQZFWBH-WDXRGRCHSA-N 472.431 4.821 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1cccc(C(F)(F)F)c1)CC3 20109994 NIQQYPFLVJDPTL-QGZVFWFLSA-N 470.520 4.567 0 50 JJAA Cc1sc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 100092612 AUTDOOQJXFNLPJ-SAKMYQHLSA-N 454.592 4.805 0 50 JJAA C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCCCC[C@H]2c2cccn2C)cc1 225031637 NEWYVRHJTOJOIT-BKSPAHHJSA-N 451.611 4.951 0 50 JJAA C[C@@H](Sc1ncccc1C(=O)NCc1ccc(-c2nc3ccccc3s2)o1)C(=O)N1CCCC1 303161030 UAWYEIDPNFDIGP-MRXNPFEDSA-N 492.626 4.984 0 50 JJAA Cc1nc(NC2CC2)sc1C(=O)N1Cc2ccccc2OC2(CCN(C(=O)OC(C)(C)C)CC2)C1 1875318158 OECUPANLLQXHCE-UHFFFAOYSA-N 498.649 4.830 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(Cc3nc(C4CC4)no3)cc2)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 2325852627 MVNSDPSQNIUVPU-VXKWHMMOSA-N 482.540 4.554 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 1094440 MKWBFYLNYTYAKI-UHFFFAOYSA-N 455.407 4.633 0 50 JJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)c(Br)c1 2265719 WRTJTLBAHBHRKF-UHFFFAOYSA-N 474.428 4.758 0 50 JJAA C[C@@H](C(=O)NCCSC1CCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9191315 GTJBYBGGKQMDQC-IBGZPJMESA-N 476.664 4.816 0 50 JJAA CC1(C)C[C@@](CCNC(=O)CC[C@@]2(Cc3cccs3)CCC(=O)N2)(c2ccccc2)CCO1 12203030 XZGNPAATMFHAQL-SVBPBHIXSA-N 468.663 4.753 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 14166428 DMPWQDRBDRYHAH-UHFFFAOYSA-N 480.586 4.568 0 50 JJAA CC(C)(C)OC(=O)N[C@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)O 15721276 UYWMYJQSTUVRHR-GOSISDBHSA-N 494.338 4.685 0 50 JJAA biogenic,in-vitro CN(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 45230977 HUDONDPCYIGAMQ-UHFFFAOYSA-N 464.601 4.877 0 50 JJAA Cc1cc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 252693539 DSUHCVFNFSHVCM-BVSLBCMMSA-N 491.584 4.775 0 50 JJAA biogenic CN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3nc2O)CC1 299788092 WIUOGRVLPJBHSO-NDEPHWFRSA-N 487.644 4.649 0 50 JJAA C[C@H](COc1ccc(C(C)(C)C)cc1)NC(=O)c1cc([C@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 1875360497 BQXMJWGMZSXKMU-MSOLQXFVSA-N 470.614 4.629 0 50 JJAA C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 2325824082 OMTYVDSBPABLFM-QGHHPUGFSA-N 451.773 4.883 0 50 JJAA O=C(C[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=S)N1Cc1ccco1)Nc1ccc(Cl)cc1 1127899 CYHVMYDIXKIWRF-FQEVSTJZSA-N 471.941 4.599 0 50 JJAA COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccccc1 1155338 ALMXKSRJACCSJX-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)O)c(OCC)c1)Nc1ccccc1-2 2823721 UVUZJTSLPMJKTR-QFIPXVFZSA-N 482.562 4.796 0 50 JJAA CCOc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCCCOC)o2)cc1 2866643 QGLNOEWAETZRMU-UHFFFAOYSA-N 450.944 4.675 0 50 JJAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(Cl)c1 3612865 CRVCRMBWGLZNTJ-UHFFFAOYSA-N 499.844 4.602 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1 8397097 SOEVOXSCXFEXBW-UHFFFAOYSA-N 484.297 4.594 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1 9662809 CFYWSNAHAAAWAJ-UHFFFAOYSA-N 464.587 4.613 0 50 JJAA O=C(c1cncs1)N1CC[C@H]2[C@H](CCC(=O)N2CCC(c2ccccc2)c2ccccc2)C1 12034725 YERQZBDEXCVICA-VWNXMTODSA-N 459.615 4.818 0 50 JJAA Cc1cccc(NC(=O)Cn2cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)c1 14010180 DQGUXLVXAPWGNL-ZVHZXABRSA-N 482.515 4.820 0 50 JJAA CCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CC(C)C)cc1 14533477 QSJSCJCKTZJSRQ-UHFFFAOYSA-N 463.622 4.713 0 50 JJAA Cc1oc(-c2ccccc2NC(=O)c2ccccn2)nc1CNC(=O)CCC(=O)c1ccc(F)cc1 14965881 FNCLGZRLUIXZCN-UHFFFAOYSA-N 486.503 4.716 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)ccc2C)C4)cs1 14989059 RJQIADJAIMYKAK-RDTXWAMCSA-N 468.623 4.927 0 50 JJAA Cc1ccc(N2CCN(C(=O)c3cnn(-c4nccc(-c5ccco5)n4)c3C(C)C)CC2)c(C)c1 15070047 OVMKZZBRLABSBN-UHFFFAOYSA-N 470.577 4.625 0 50 JJAA C[C@H]1CN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1 16391883 PYNOWBFWOQHBEL-OKILXGFUSA-N 450.919 4.581 0 50 JJAA Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1[C@H]1C[C@@H]1c1ccccc1 20427763 RKZIWMCJRGEOOI-SJORKVTESA-N 454.625 4.716 0 50 JJAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225543269 XIMMKWSBQXPJMS-UHFFFAOYSA-N 451.032 4.856 0 50 JJAA COCCNC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(Br)cc1 390834804 AKNFXERUMKZCJE-UHFFFAOYSA-N 453.336 4.745 0 50 JJAA C[C@@H](NC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1-c1ccc(Cl)cc1 1875334909 JXPOBUMEJUNPJO-HXOBKFHXSA-N 494.016 4.798 0 50 JJAA COc1cccc2oc(C(=O)N3CC4(CCCC4)c4cc5c(cc4[C@H]3C)OCCO5)cc(=O)c12 1875361955 JKIQUVHIUQRWFM-MRXNPFEDSA-N 461.514 4.602 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc(C(C)=O)c1C 729793 HRPHGAYGWRSRIJ-UHFFFAOYSA-N 454.342 4.524 0 50 JJAA COc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1093329 CUIKHPIQHUUSFU-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA COC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 1121422 RFYBHYHXXNPYGH-UHFFFAOYSA-N 493.368 4.614 0 50 JJAA CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 1194259 KSKXQILFGAYEQJ-UHFFFAOYSA-N 465.999 4.682 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2Br)NC(=S)N1 1210041 XLDRFIBCROZIEH-MRXNPFEDSA-N 481.213 4.643 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N(C(=O)Cc2ccccc2)[C@@H]1c1ccc(OC2CCCC2)cc1 1432398 RAKDYRSCQZGGMK-RUZDIDTESA-N 462.546 4.681 0 50 JJAA COC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C(=O)OC)c1C 2736257 WNLGSYDRBBCNOH-UHFFFAOYSA-N 460.335 4.734 0 50 JJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(Br)ccc2OC(C)C)NC(=S)N1 2819293 XGNPOBWJQRZGID-LJQANCHMSA-N 460.397 4.668 0 50 JJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3053033 IYNYPNMHNGVDCF-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA Cc1ccc(N2C(=O)/C(=C\Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3C2=O)c(C)c1 8439994 JHQQIFLLIIOZDE-ULJHMMPZSA-N 478.552 4.741 0 50 JJAA CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn23)C1 8588736 OJSGOGOCZANIGS-SFHVURJKSA-N 463.559 4.640 0 50 JJAA COc1ccccc1CN1CCC([C@@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 11813570 MBJXLGCXWFFLLT-HHHXNRCGSA-N 482.024 4.504 0 50 JJAA COc1cccc2c1OCCCN(C(=O)CC[C@@]1(Cc3ccc4ccccc4c3)CCC(=O)N1)C2 12034802 XSFRCIMJGICXOX-GDLZYMKVSA-N 472.585 4.631 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC/C=C/c3ccccc3)cnc21 14536108 QVTNNVGNAKBFJO-NTEUORMPSA-N 498.583 4.776 0 50 JJAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4C(=O)O)[C@H]3C2=O)cc1 245311386 OPXAHFXFFJHGIH-UBFVSLLYSA-N 486.524 4.615 0 50 JJAA CCN(CC)C(=O)c1ccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)cc1 499278456 ZWFOAAFPFJQNDI-UHFFFAOYSA-N 471.483 4.898 0 50 JJAA Cc1ccc(-c2ncco2)cc1NC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875287969 IDZNXNXOSLTXEA-GOSISDBHSA-N 480.532 4.763 0 50 JJAA O=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 1875326102 AHBFMLIJLFIWPC-HXUWFJFHSA-N 493.416 4.809 0 50 JJAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 691995 ISUYAIPUMKIHJN-UHFFFAOYSA-N 485.414 4.615 0 50 JJAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(OCc3ccccc3)cc2)c(OC)c1 1049517 ZNUXKFGTNRUAKS-RUZDIDTESA-N 489.597 4.714 0 50 JJAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 1114719 JZSBRUJZHKYAKP-UHFFFAOYSA-N 475.501 4.619 0 50 JJAA O=C(O)c1cccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c1 1232957 HCPSEKMCDNWKSK-IBGZPJMESA-N 496.803 4.951 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc(C)c1Cl 1267981 JEZVBIWEJKURFX-UHFFFAOYSA-N 477.992 4.937 0 50 JJAA CCOC(=O)c1c(N2C(=O)C[C@@H](Sc3nc4ccccc4s3)C2=O)sc2c1CCCC2 1800985 KUVYYSAOYKOZRV-MRXNPFEDSA-N 472.613 4.838 0 50 JJAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2860489 CPMIVLPPXVQNMU-HSZRJFAPSA-N 457.457 4.773 0 50 JJAA Cc1ccc(CSCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 2932013 WXJHETCCZIJXFM-UHFFFAOYSA-N 468.644 4.624 0 50 JJAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 6266892 IQVXRVHGSPTDKQ-UHFFFAOYSA-N 469.588 4.781 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 9235097 AALLQDCOSAJNJP-UHFFFAOYSA-N 451.935 4.779 0 50 JJAA Cc1cccc(N2CCN(C(=O)CC[C@@]3(Cc4ccc5ccccc5c4)CCC(=O)N3)CC2)c1C 11912335 LJGZBJRGZDEURV-SSEXGKCCSA-N 469.629 4.777 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCc2cccc(F)c2)C4)cs1 12099458 HYBIGEMFUFNQAY-KSSFIOAISA-N 468.623 4.661 0 50 JJAA COCCCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 13389054 WXMBUNVYTGNJGV-UHFFFAOYSA-N 487.021 4.810 0 50 JJAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)[C@H]3CC35CCC5)C4)cccc2n1 14538558 KRKZBCGAALGZBM-XMMPIXPASA-N 453.586 4.857 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCCn3ccc4ccccc43)CC2)cc1 14886523 AESZWFVSAHAUIB-UHFFFAOYSA-N 468.601 4.917 0 50 JJAA CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)[nH]c(=O)c23)CO1 17112562 BXZMGVKBENDJHJ-UHFFFAOYSA-N 465.394 4.573 0 50 JJAA Cc1nc(CN(C)[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)cs1 20994898 MWLBNODYOHPEJH-FQEVSTJZSA-N 464.660 4.845 0 50 JJAA CC(C)(C)OC(=O)N[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O 25761756 KZUUIAQQHXTYFI-IBGZPJMESA-N 465.439 4.523 0 50 JJAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(Br)o1 55545142 WICLGZZCXDJTIL-UHFFFAOYSA-N 458.331 4.756 0 50 JJAA Cc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c(C)cc1Br 239412357 SPAAWVIATUDGCZ-HAGYDGCBSA-N 491.385 4.876 0 50 JJAA Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)[C@H]12 247661019 SEENHHPRYAMRRW-SRWWVFQWSA-N 492.597 4.562 0 50 JJAA CCOC(=O)Nc1sc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc1-c1ccccc1 1857799675 SIBQGYDQCYHCTL-SFHVURJKSA-N 478.574 4.987 0 50 JJAA CC(C)(C)OC(=O)[C@H]1CN(Cc2nc(-c3cccc(Br)c3)no2)Cc2ccccc21 1875303108 WIJHUSRZYPPWEI-IBGZPJMESA-N 470.367 4.940 0 50 JJAA C[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)c1ccc(F)cc1F 1875327356 WISHVDRHTSPOAE-YOEHRIQHSA-N 460.525 4.667 0 50 JJAA C[C@H]1C(=O)Nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3c3ccccc3Cl)ccc2N1C 1875342310 KRGJNLAKRKRDKL-KSFYIVLOSA-N 499.011 4.551 0 50 JJAA O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCCC1 675032 YXOWXIOOCNMYTR-CVEARBPZSA-N 457.294 4.932 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 999497 DBBJOUHFCSLXGJ-HKUYNNGSSA-N 463.891 4.907 0 50 JJAA Cc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(F)cc3)C(C)C)n2C)cc1Cl 1111652 YNFIGJWHGILKAF-FQEVSTJZSA-N 490.004 4.774 0 50 JJAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 1195565 CJHCMATVDYZWPU-UHFFFAOYSA-N 456.376 4.620 0 50 JJAA O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1196123 RRHACITXXDWILZ-UHFFFAOYSA-N 460.559 4.657 0 50 JJAA COc1ccc([C@@H]2OC(=O)N(CCc3ccc(Cl)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1427211 YRXSDWKGAOBCIU-ZCYQVOJMSA-N 453.922 4.939 0 50 JJAA CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4533909 BYYQYXVAWXAYQC-LJQANCHMSA-N 472.385 4.996 0 50 JJAA biogenic,in-vitro CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1 10003532 PKZUTDCJOIKGQP-UHFFFAOYSA-N 461.499 4.618 0 50 JJAA COc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)c1OC 12039607 SXCCYNBENJZHBE-RSXGOPAZSA-N 492.641 4.799 0 50 JJAA Cc1c(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3cnn(C)c3)c2)[nH]c2ccc(Cl)cc12 12453753 HNHKKUOSKFQGJX-KRWDZBQOSA-N 480.012 4.693 0 50 JJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1 16346107 WJBNUXZPVQHLSR-UHFFFAOYSA-N 495.626 4.873 0 50 JJAA CCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1 16426435 AOKNDAAUCJRNAE-XMMPIXPASA-N 491.584 4.738 0 50 JJAA C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CCO2 55132323 INOIZBDMVIRFAV-MUUNZHRXSA-N 455.558 4.553 0 50 JJAA Cc1cccc(C)c1OC[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)c1ccccc1 1875335013 OSYNNLWOFNMDHD-SHQCIBLASA-N 496.611 4.968 0 50 JJAA C[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 2325824080 OMTYVDSBPABLFM-BTDLBPIBSA-N 451.773 4.883 0 50 JJAA O[C@H](CN1CCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 727551 VOIGRIONNTUWSQ-OAHLLOKOSA-N 452.190 4.776 0 50 JJAA COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1 2843872 AXMSEXKVUYROHM-SDNWHVSQSA-N 456.523 4.995 0 50 JJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 2887317 OZDUURPKSUQQRD-UHFFFAOYSA-N 472.446 4.879 0 50 JJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4cnc(N(C)C)s4)C3)cc2)c1 11662042 UREGFVWYXNOKMA-FQEVSTJZSA-N 450.608 4.735 0 50 JJAA CCN1CCC[C@@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1cccs1)C2 12039182 GZQIVYVSTZMHSP-KOSHJBKYSA-N 479.671 4.811 0 50 JJAA COc1cc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)cc2c1OCO2 14988409 WZKDTOHGHXCPAU-UHFFFAOYSA-N 454.577 4.969 0 50 JJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)[C@H]1CCOC(C)(C)C1)C2 14997874 ZQSGKILBZIKEDZ-INIZCTEOSA-N 459.970 4.950 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc(OC(F)(F)F)c1 15000398 DLFFULXUPSAKET-INIZCTEOSA-N 470.875 4.638 0 50 JJAA COc1ccc(-c2nc(NCc3ccccc3Cl)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1 16426066 GDSNCDYHOQVDJT-UHFFFAOYSA-N 468.966 4.765 0 50 JJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18156102 ZNZCANSYRHLOLI-KDURUIRLSA-N 475.770 4.835 0 50 JJAA CC(=O)Nc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 55166573 VKPWAYYXIUABRB-DEOSSOPVSA-N 479.650 4.648 0 50 JJAA COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756792 CWFPAKDWGRPOSF-QHCPKHFHSA-N 482.577 4.762 0 50 JJAA Cc1nc(-c2ccc(F)cc2)n(Cc2nc(-c3ccc(OC(C)C)cc3)oc2C)c(=O)c1CCO 169755809 NEXMVAZEMCFUCZ-UHFFFAOYSA-N 477.536 4.692 0 50 JJAA COc1ccc(OC)c(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@H]23)CO4)c1 207892255 RFHPIVVDFZNQKA-CJFMBICVSA-N 490.600 4.894 0 50 JJAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cccc3c(C)c(C)[nH]c13)C2)c1ccccc1 299767479 LJPKZTKUUKVPLD-MUUNZHRXSA-N 496.611 4.691 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3ccc(-c4ccccc4C(=O)O)o3)C2=C1O 888088451 ALPPMFQKHNWEQL-DEOSSOPVSA-N 467.481 4.986 0 50 JJAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c2c1 918579501 WYKWUFORCKQJQW-HHHXNRCGSA-N 450.498 4.517 0 50 JJAA O=C(c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1)N1CCCCC1 997699 JZANZLNEOCABPE-UHFFFAOYSA-N 453.262 4.804 0 50 JJAA O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1074234 FCDIPFQFHAYOEK-UHFFFAOYSA-N 473.554 4.691 0 50 JJAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1167774 ODUBPPQAKGPBKI-UHFFFAOYSA-N 493.810 4.932 0 50 JJAA Cc1cc(C)n(CCCn2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccccc3c2=O)n1 2741115 BAGRXCWAFFBDCV-UHFFFAOYSA-N 499.999 4.823 0 50 JJAA O=C(c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)N1CCN(c2ccc(F)cc2)CC1 8603510 XSUCYFGGUYHWFL-UHFFFAOYSA-N 472.564 4.625 0 50 JJAA CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9260401 BOHUKVUICZEEKO-INIZCTEOSA-N 472.014 4.790 0 50 JJAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)C3CCC3)C4)cc(C)c2c1 11997398 VGEXFYUTFFJPTK-UHFFFAOYSA-N 462.546 4.757 0 50 JJAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(C5CCCC5)CC4)ccc3o2)cc1OC 12038866 JBGZLHMKPPKMNF-UHFFFAOYSA-N 464.562 4.928 0 50 JJAA CCc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 12149010 BOYAQLWCTFVWFI-UHFFFAOYSA-N 487.522 4.650 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(Cc2cnn(C)c2C)C3)s1 12450219 JNRSSGGGQRJRJF-OAQYLSRUSA-N 480.678 4.881 0 50 JJAA Cc1cccc(N2C(=O)NC(=O)[C@](CCc3ccncc3)(Cc3ccc(C(C)C)cc3)C2=O)c1 16293265 XFHDVVWNUSTHRL-NDEPHWFRSA-N 455.558 4.958 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)s1 55054145 QPBLFFJKFKEFKI-CYBMUJFWSA-N 470.576 4.886 0 50 JJAA Cc1ccc(S(=O)(=O)N2/C(=C\COc3ccccc3)[C@@H](N3CCOCC3)c3ccccc32)cc1 104005262 MDAWQNGWSXQYHY-YXXAWSHNSA-N 476.598 4.540 0 50 JJAA COc1ccc([C@H]2CC(c3ccc(N(C)C)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 170614131 UFFBSJYCXBZEKO-RUZDIDTESA-N 479.602 4.618 0 50 JJAA O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cl)cc1Cl 239412423 SRIRLWDSWDIKEK-OVXKCMKSSA-N 454.309 4.770 0 50 JJAA O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942516 WSLXUVCKAUPGHW-CYWCHRQTSA-N 463.578 4.823 0 50 JJAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCCc2c[nH]c3ccccc23)cc1 1857526483 JDWGEPMXOCXLCP-UHFFFAOYSA-N 456.498 4.753 0 50 JJAA CNC(=O)[C@]1(C)CCN(C(=O)NC[C@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)C1 1875316399 NUKPHKXLLJXVFK-HOYKHHGWSA-N 473.404 4.774 0 50 JJAA O=C(N=[S@@]1(=O)CCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 1875343401 HQMPVHBIICIOKD-SSEXGKCCSA-N 478.954 4.503 0 50 JJAA COc1ccc([C@H](NC(=O)c2csc(Nc3ccccn3)n2)c2ccc(OC)cc2OC)cc1 1875351464 XAWPNAMOQTZCSA-QHCPKHFHSA-N 476.558 4.827 0 50 JJAA CCOC(=O)c1csc([C@@H]2CCCN2Cc2c[nH]nc2-c2ccc(Br)s2)n1 2325862442 ULKPTNONTZRHRS-ZDUSSCGKSA-N 467.414 4.871 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1146313 NWUCIVSHJIIXOF-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(C)=O)ccc3OC)C(=O)[C@@H]12 1161246 RQGKGXMSHSDFNT-NSIFAMOJSA-N 451.522 4.859 0 50 JJAA O=C1CCC(=O)N1c1ccc(Oc2cccc(Oc3ccc(N4C(=O)CCC4=O)cc3)c2)cc1 1233568 JINYVZVTQLCQNS-UHFFFAOYSA-N 456.454 4.578 0 50 JJAA O=C(Nc1ccc(Br)c2cccnc12)c1ccccc1I 2785023 SRBKFHZKSYBWNI-UHFFFAOYSA-N 453.077 4.854 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 2983734 XVFUYTIKUNAWIF-UHFFFAOYSA-N 493.025 4.891 0 50 JJAA O=C(/N=c1\sc2c(n1[C@@H]1CCc3ccccc3C1=O)CCC2)c1ccc(Br)cc1 4531453 ZAIGUOMLZWODAV-APPAOHSRSA-N 467.388 4.912 0 50 JJAA Cc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(I)c3)n2)cc1 9358706 OYCKZJNVASEIBN-UHFFFAOYSA-N 479.368 4.850 0 50 JJAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)ccc1O 11910559 WDSOVBCQOSUGAN-DEOSSOPVSA-N 488.669 4.965 0 50 JJAA CN(C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)C1CCCCC1 12217975 QFQHXQVSIMWCQB-UHFFFAOYSA-N 478.637 4.539 0 50 JJAA CCOc1ccc2nc(NC(=O)CSc3nc(C)c(Cc4ccc(O)cc4)[nH]3)sc2c1 12412323 SMRSUHXEASBGSI-UHFFFAOYSA-N 454.577 4.754 0 50 JJAA O=C(NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F)c1ccccc1C(F)(F)F 14988912 RNTRJPQWDJFDAJ-HNNXBMFYSA-N 494.514 4.669 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(O)cc2)CC1 14992737 VUWFWSKUSYTAIS-HHHXNRCGSA-N 450.602 4.529 0 50 JJAA CC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(Br)o2)cc1 32669139 AVWYNJXRFZTBLH-PDGQHHTCSA-N 498.289 4.563 0 50 JJAA C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C 98023177 DUYJMQONPNNFPI-UHFFFAOYSA-N 499.619 4.510 0 50 JJAA fda Cc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239287432 CTXLPCRWIFYCLQ-KLVHLEODSA-N 477.358 4.567 0 50 JJAA COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 247867707 YLTSIGBAKSDRNV-WIOPSUGQSA-N 489.582 4.671 0 50 JJAA O=C(c1cnc(O)c2ccccc12)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857706344 GGJXSPUDKJTNKS-JOCHJYFZSA-N 459.590 4.652 0 50 JJAA Cc1cc2c(C(=O)NC3CCC(N(C)C(=O)c4ccc5c(c4)nc(C)n5C)CC3)cccc2o1 1875327239 QQYBFQOBSDQPKW-UHFFFAOYSA-N 458.562 4.750 0 50 JJAA O=C(Nc1cccc(Oc2ccncc2)c1)c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1 1875332427 RLNJDDTVRPJIAV-UHFFFAOYSA-N 450.454 4.531 0 50 JJAA O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(OCCc2ccccc2)nc1 1875352432 GZDLWNMNBLWRPR-UHFFFAOYSA-N 493.365 4.572 0 50 JJAA COc1cccc([C@H](NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c2ccccc2Cl)c1 1875362760 RJTVAHRDAYHCAR-LMKMVOKYSA-N 485.005 4.714 0 50 JJAA O=C(COC(=O)c1c[nH]nc1-c1ccccc1F)/N=c1/sccn1Cc1cccc2ccccc12 2325852941 ZJDTWPFDAKKSPJ-PBBVDAKRSA-N 486.528 4.565 0 50 JJAA Nc1c(Br)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1Br 977732 GRTCPQVZRJCLMV-UHFFFAOYSA-N 491.961 4.596 0 50 JJAA O=C(C[C@@H]1C(=O)N(Cc2ccc(F)cc2)C(=S)N1Cc1ccco1)Nc1ccc(Cl)cc1 1127901 CYHVMYDIXKIWRF-HXUWFJFHSA-N 471.941 4.599 0 50 JJAA COc1ccc(Cl)cc1CN1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1 1473022 KTUDRPWBDDNQGP-UHFFFAOYSA-N 483.403 4.512 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2532993 PSDVHANRIHCUOB-FCKOQQNDSA-N 492.666 4.644 0 50 JJAA COc1ccc(CCNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)cc1OC 2755784 JAHMNORJOFZTCW-AUUYWEPGSA-N 480.512 4.595 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc(Cl)c2Cl)cc1 6244855 ZOOUHZTUZHWWNK-UHFFFAOYSA-N 450.347 4.531 0 50 JJAA Cc1nc2ccccc2nc1CN1CCC2(CC1)C[C@H]2C(=O)N1CC=C(c2ccccc2)CC1 12021190 APFPPFMNDJLMGE-DEOSSOPVSA-N 452.602 4.856 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12038256 DUQGJVRUHAOYGR-YZNIXAGQSA-N 468.597 4.933 0 50 JJAA Cc1nc([C@H](C)NC2CCN(c3ccc(CC(=O)NCCc4cccc(F)c4)cc3)CC2)cs1 12151803 SBHSJTSNRASLCK-IBGZPJMESA-N 480.653 4.812 0 50 JJAA COC(=O)c1sc2nc(CN(C)CCc3ccccn3)ccc2c1NC(=O)c1ccc(C)s1 14985562 LLFHPISAERANFR-UHFFFAOYSA-N 480.615 4.775 0 50 JJAA COc1ccccc1-c1nc2cc(F)ccc2cc1CN(C[C@H]1CCCO1)C(=O)c1cc(C)nn1C 15009268 IMGGCBRHGXZQNM-JOCHJYFZSA-N 488.563 4.913 0 50 JJAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@H]3CCCC[C@H]3C1=O)C(C)(C)C[C@]2(C)c1ccccc1 100668184 QCZNLDCFSXXLLP-UETOGOEVSA-N 458.602 4.992 0 50 JJAA CC1=CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 100838733 JNXUHUNTMSFFOZ-MSOLQXFVSA-N 454.320 4.557 0 50 JJAA CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 225540366 AUHDMHCUJAZDES-UHFFFAOYSA-N 451.032 4.990 0 50 JJAA Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4onc5c4CCCC5)c(C)o3)c2)c(C)o1 825303474 FDMIUIKNYQXUID-UHFFFAOYSA-N 474.517 4.909 0 50 JJAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CC)[C@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 1772492492 YLSBYTIIDBNZDJ-HUHXFDJDSA-N 459.627 4.707 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c(C(=O)OC)c1C 997546 OADPGLFJCWEDAO-CQSZACIVSA-N 466.987 4.693 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 2805683 UILCNWPZZYXSLN-UHFFFAOYSA-N 455.938 4.842 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cc2C)cc1 2982573 GIEMXORXABAQJZ-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1ccc(Br)cc1 3169438 SXMIOBULHSKQQJ-UHFFFAOYSA-N 455.337 4.937 0 50 JJAA COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 8605345 NNKBITUGJPDKGJ-UHFFFAOYSA-N 491.034 4.674 0 50 JJAA aggregator O=C(NC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1cccc(-c2ccc(F)cc2)c1 11791160 ZTDUIXFFGOORDW-SANMLTNESA-N 459.565 4.831 0 50 JJAA Cc1ccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)cc3C)cc2)c(C)c1 12524595 VSKQOPFVRXKZMF-PSWAGMNNSA-N 464.606 4.624 0 50 JJAA Cc1csc(S(=O)(=O)NCc2nc(NCc3ccccc3F)c3cccc(C)c3n2)c1 15068526 XQPZHSQDUCQFFC-UHFFFAOYSA-N 456.568 4.538 0 50 JJAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1ccc(C(=O)NCc2ccccc2Cl)c(=O)[nH]1 67673422 QZFBVSJZDRYVOW-QGZVFWFLSA-N 475.980 4.541 0 50 JJAA CCOc1ccc2cc(-c3cc(-c4cccc(C(=O)NCCN(C)C)c4)cnc3N)ccc2c1 116839315 XBDRAUPLGHAFCU-UHFFFAOYSA-N 454.574 4.841 0 50 JJAA in-vitro CCOc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 170612632 YMQKLZFHVVIFBO-QFIPXVFZSA-N 469.588 4.510 0 50 JJAA C[C@]1(CNC(=O)N2CCC(c3nc4c(s3)CCCC4)CC2)CCN(Cc2ccccc2)C1 1875335548 TVXJURYMMVYCGW-AREMUKBSSA-N 452.668 4.823 0 50 JJAA CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1c(F)ccc(C)c1F)c1cccc(Br)c1 2325862179 LWIQSZZFYIMEBM-FXAWDEMLSA-N 451.311 4.577 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 687399 MXYLKRKPWPEGQG-AWEZNQCLSA-N 490.054 4.895 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 1072654 PNUXFTBCXAZHTD-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 1091382 IKJXZEAVVSLPCA-ZQFKLAOWSA-N 472.338 4.589 0 50 JJAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 1113005 DQXHPFNRVBMACP-UHFFFAOYSA-N 497.365 4.669 0 50 JJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 1114443 KJMRGMZWDUYTJF-UHFFFAOYSA-N 480.355 4.568 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc(C(=O)Nc2ccccc2OC)c1C 1115198 ACWBBMFNJOQSKR-OAHLLOKOSA-N 468.531 4.510 0 50 JJAA CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccccc1 1143822 JHBLAXIVDVWWKX-QGZVFWFLSA-N 459.575 4.673 0 50 JJAA COc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(OC)c1OC 1169025 WZTXQXBQBYOZGX-SFHVURJKSA-N 491.367 4.552 0 50 JJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 1180745 VOWWCMXAUXASGZ-UHFFFAOYSA-N 451.479 4.778 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)c(C)c2)C(Cl)(Cl)Cl)cc1 1232176 ODMWAHPXNAHUMO-KRWDZBQOSA-N 460.814 4.725 0 50 JJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cc3ccccc3oc2=O)c1C(=O)OC(C)C 2767291 KZSNANJIKHXCNQ-UHFFFAOYSA-N 457.504 4.546 0 50 JJAA Cc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2cccc3ccccc23)N(c2ccccc2)C1=O 2785756 PSIQHDLOBKIATF-BUVRLJJBSA-N 481.581 4.997 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 12383206 BVKHHDSTZBCNBT-KPJKXCFLSA-N 464.348 4.925 0 50 JJAA CC1(C)SC(=S)N(c2ccccc2)[C@H]1n1oc(=O)n(-c2ccc(Cl)c(Cl)c2)c1=O 12384112 YDBGNEARYJPUKU-HNNXBMFYSA-N 468.387 4.715 0 50 JJAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)cc1OC 12854977 GAGCBSXBJSRSMF-UHFFFAOYSA-N 493.991 4.880 0 50 JJAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)c3sccc3C)cc12 19228936 RQFCCCATQNKDAD-GOSISDBHSA-N 469.607 4.509 0 50 JJAA Cc1ccc(N[C@H]2C[C@H](C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(C)cc32)cc1 22033751 NFZNAVOQMKVGDN-CYFREDJKSA-N 453.542 4.878 0 50 JJAA Cc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)c(C)c1 169769973 ULLCGBAYBDXVSP-SFHVURJKSA-N 452.312 4.646 0 50 JJAA O=C(c1ccccn1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 227248747 YFHSBVRSLHRWAC-DUOVIKOCSA-N 461.924 4.782 0 50 JJAA O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 239038856 FBSFKSOLCPNMLO-PRDNDHOOSA-N 454.309 4.770 0 50 JJAA CC(C)N(C)Cc1cc(O[C@@H]2CCN(c3nc(C(F)(F)F)c(Br)s3)C2)ccn1 856534695 ATCHUFATXRDNAB-CQSZACIVSA-N 479.366 4.817 0 50 JJAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1 1875318671 LAHVEHQNXFUEKU-UHFFFAOYSA-N 460.640 4.817 0 50 JJAA O[C@@H](CN[C@H](c1ccccc1)c1ccc(Br)cc1)CN1CCc2ccccc2C1 1875345118 SGOFJFGJHYIFIN-LOSJGSFVSA-N 451.408 4.547 0 50 JJAA COC(=O)C[C@H](NC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1)c1ccc2ccccc2c1 2325853635 XGBZTNCCGOKEIS-AHKZPQOWSA-N 494.547 4.816 0 50 JJAA O=C(N[C@H](Cn1cccn1)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862040 HCHCZFGEQRKRQE-MUUNZHRXSA-N 499.578 4.909 0 50 JJAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)sc2c1CCCC2 999636 JYIBEYBATQIBBB-YOEHRIQHSA-N 489.523 4.835 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)ccc1Cl 1050733 FMYIDQSKZYCTMF-UHFFFAOYSA-N 450.988 4.619 0 50 JJAA COc1ccc2c(c1OC)C(=O)N(c1nc(-c3ccccc3)c(C(=O)c3ccccc3)s1)C2=O 1202389 LJZGIDGRLYBPAQ-UHFFFAOYSA-N 470.506 4.859 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1232328 XUQNQYZSVBMIAB-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA CCOC(=O)[C@H](OC(=O)c1ccc(N2C(=O)c3c(C)nc4ccccc4c3C2=O)cc1)c1ccccc1 1865837 VRHSHIMMXJJDKY-RUZDIDTESA-N 494.503 4.805 0 50 JJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 2860927 OZQGPZVTAIFUHP-UHFFFAOYSA-N 451.479 4.778 0 50 JJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc2cccnc12 2870300 DIXIUOXTKZDOFY-UHFFFAOYSA-N 451.935 4.722 0 50 JJAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1C 9262810 AIFVVUFMTFBZPZ-UHFFFAOYSA-N 498.823 4.996 0 50 JJAA Cc1cc(C)n(-c2cccc(C(=O)NC[C@H]3Cc4c(ccc5cc(-c6ncccn6)ccc45)O3)c2)n1 12193278 DTRRDDIFXISJAX-XMMPIXPASA-N 475.552 4.833 0 50 JJAA Cc1ccc2nc(-c3cccs3)c(CN(CCCN3CCCC3=O)C(=O)[C@H]3CCCO3)cc2c1 12247913 IQOHAGPDMKUPOG-HSZRJFAPSA-N 477.630 4.792 0 50 JJAA COc1ccc(CCC(=O)N2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1OC 12325666 MSUCBQZILLULAR-OAQYLSRUSA-N 463.553 4.947 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H]3CCSC3)cnc2n1CC(C)C 14742076 NOJNGPJEJXUHGI-GOSISDBHSA-N 466.607 4.578 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 16693480 ZUOZMUVBRRVOMA-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257357303 NGLATYRFOKIITK-ROSRRNSRSA-N 462.627 4.928 0 50 JJAA N[C@H]1CCc2cc(C(=O)N3CCc4ccccc4[C@@H]3CCCc3ccccc3)ccc2NC1=O 1875360589 JAZCSTXBMWSGEL-BDYUSTAISA-N 453.586 4.661 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1OC 674880 UBRNVIPRURGCQN-DYVFJYSZSA-N 452.458 4.874 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)N1CCCCC1 1146104 VPLLZKBKMZFLKP-UHFFFAOYSA-N 453.633 4.821 0 50 JJAA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1c3ccccc3C2(CO)c2ccccc21 1194108 DBSRHMVTLRPNCN-YCIYHOANSA-N 450.321 4.537 0 50 JJAA COC(=O)c1sccc1NC(=O)c1ccc(COc2ccc(I)cc2)o1 2762362 ITOCUGIWVYYFMO-UHFFFAOYSA-N 483.283 4.564 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1cccc(Cl)c1 2979598 BLLKIUKZTBGRQI-UHFFFAOYSA-N 475.035 4.585 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccc(Cl)c2)cc1 2982411 OFVJIIBPNVYKCJ-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA CCCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OCC 3640234 GGQKOTZGTYQXRI-JOCHJYFZSA-N 460.596 4.724 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](C(=O)Cc3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12244892 HUBFDAPZZPZLTB-JOMNFKBKSA-N 482.624 4.862 0 50 JJAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCC(c2ccncc2)CC1 12247030 BISIPOGVCKGHMY-UHFFFAOYSA-N 476.584 4.720 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2CC=CCC2)CC1 14882379 VHXINJOXAGUVHD-NVQXNPDNSA-N 452.618 4.506 0 50 JJAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@@H]4CN(C(=O)CCc5ccccc5)CC[C@H]43)cc2)n1 14958417 VJEMNHUDQPBDHR-XNMGPUDCSA-N 470.617 4.575 0 50 JJAA COc1ccc(/C=C/C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@H]2CCCO2)cc1OC 19635191 LPMGCQWWCWMUNT-SWDTZWKESA-N 489.616 4.847 0 50 JJAA CN1CCO[C@H]([C@H](NC(=O)Nc2cccc(C[S@](=O)c3ccccc3)c2)c2ccc(Cl)cc2)C1 1875325626 QVZBBEIBAPAHCZ-SGQICDRISA-N 498.048 4.841 0 50 JJAA C[C@@H]1CCc2nc(Cl)nc(N3CC4(CCC(NC(=O)C[C@@H]5CC[C@H]6C[C@H]6C5)CC4)C3)c2C1 1875338417 XIZFOEFPXJNHAB-AKHDSKFASA-N 457.062 4.946 0 50 JJAA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(CN3CCC[C@H]3C(N)=O)c2)c(C(C)(C)C)c1 1875361081 PGZMZXCISUXEBW-QHCPKHFHSA-N 465.638 4.749 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccccc1F 628509 YGEKORNKNWCVLN-UHFFFAOYSA-N 451.548 4.806 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)Nc3ccccc3)c2)cc1 837376 YUYYHTCDYZMEOL-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4O)c3n2)cc1OC 844996 YKCVCABVZPMVAY-UHFFFAOYSA-N 472.423 4.699 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2cc(C)cc(C)c2)cc1OC 1135367 LYBMJNAEWZBODG-UHFFFAOYSA-N 482.602 4.771 0 50 JJAA O=C(NC(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1157915 CXKFYKKECFDEET-SANMLTNESA-N 460.533 4.800 0 50 JJAA Cn1nc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)c(Cl)c1C(F)(F)F 2776721 MSVQYJSIZAWGBS-UHFFFAOYSA-N 478.224 4.659 0 50 JJAA Cc1ccc(CSCCNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 2815431 OUUJDLXYOXWDRW-UHFFFAOYSA-N 482.671 4.933 0 50 JJAA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 2867036 JWGYNMNCYKBWQO-UHFFFAOYSA-N 494.404 4.525 0 50 JJAA O=C(Nc1ccc(N2CCOCC2)c2nonc12)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867535 JPOJJMHFJJZTQW-UHFFFAOYSA-N 486.919 4.575 0 50 JJAA CCOC(=O)c1c(NC(=O)C[C@@H](NC(=O)C(F)(F)F)c2ccccc2)sc2c1CCCC2 2952544 MTZRGVBUZLGYQA-OAHLLOKOSA-N 468.497 4.552 0 50 JJAA COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(Cl)cc2Cl)c(OC)c1 9846595 QVQVABAYBLZFKZ-LJQANCHMSA-N 460.321 4.530 0 50 JJAA CC[C@@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 12037026 OZWCHBALYUUQAP-MRXNPFEDSA-N 498.674 4.949 0 50 JJAA COc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2cccs2)ccc1O[C@H]1CCOC1 12150423 CQXCYLDDYMUHCX-OEAKIKGJSA-N 450.560 4.562 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)Cc2ccsc2)c(CCc2ccccc2)n1Cc1ccccn1 12152465 GNPMJTQALMSZRR-UHFFFAOYSA-N 457.599 4.719 0 50 JJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N1CCN(C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)CC1 12384077 CNKBXMXPTYRIIV-HMEQZMJYSA-N 468.252 4.840 0 50 JJAA COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(C(=O)c1ccccc1C(=O)O)CC2 13139024 SAYVSOOBQWONOW-HSZRJFAPSA-N 496.357 4.952 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)N[C@@H](C)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C[C@H](c1ccsc1)O2 244899824 ZRCRZKLEDJPMMU-BTVNLOQGSA-N 480.674 4.828 0 50 JJAA COC(=O)C[C@@H](c1cccc(Cl)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415659 VYDBJNZKILFCGX-HFJWLAOPSA-N 497.931 4.677 0 50 JJAA biogenic COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12 888088820 SFJDJUGZTZZYJI-WIOPSUGQSA-N 474.601 4.782 0 50 JJAA COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)c1ccc(-c2ccccc2OC(F)(F)F)cc1F 1875334346 KOEFAIYYVLNOMB-UHFFFAOYSA-N 488.393 4.777 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1cccs1 1151682 AFYMLKUTBKDLMJ-UHFFFAOYSA-N 490.404 4.898 0 50 JJAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N(C)C)cc1 1165397 YXOHBHPGZKHRIE-ZHZULCJRSA-N 458.436 4.833 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cc(C)cc(C)c2)cc1OC 1193281 GETLQZBKIJMBSF-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NC1CCCCC1 1746487 PPENNUOHOLJHPJ-UHFFFAOYSA-N 453.633 4.867 0 50 JJAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1 2860415 YAKWOLJSHCZDAC-UHFFFAOYSA-N 488.613 4.962 0 50 JJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3OC)ccc21 2869359 MACTYPPKJWKVCZ-UHFFFAOYSA-N 458.547 4.530 0 50 JJAA CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)s1 2885087 GYILIJVKMMYSTP-UHFFFAOYSA-N 471.011 4.656 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCSc2ccccc2)cc1 2989727 MKKIAQIWWQYXEW-UHFFFAOYSA-N 475.035 4.828 0 50 JJAA Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3cccc(N4CCCC4=O)c3)c(N(C)C)nc12 11995386 DZUDMUFTMCQCJA-VWLOTQADSA-N 486.616 4.557 0 50 JJAA CC(C)c1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 14990872 BLJMIIBEUGFJON-UHFFFAOYSA-N 464.639 4.605 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N3CCC[C@H]3c3nc4ccc(F)cc4[nH]3)CCC(=O)N2)cc1 14994073 JRRIGGOYEBRMKD-BKMJKUGQSA-N 480.609 4.759 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(F)cc1 16448046 UGPNYEHYDQZLEQ-CQSZACIVSA-N 475.977 4.621 0 50 JJAA O=C(C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1 25558434 YNQPASUKGFQVMB-PSWAGMNNSA-N 488.561 4.945 0 50 JJAA N=C(S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 33335815 IPYVDRZOMIZEKU-XZOQPEGZSA-N 498.564 4.536 0 50 JJAA COc1cc(Cl)c(CN2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)cc1OC 64045342 TXZPHMYGPHTFKV-UHFFFAOYSA-N 456.892 4.611 0 50 JJAA COC(=O)CC[C@@H]1CN(Cc2c(F)cccc2Cl)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206945002 GIQMRVFARWBLNK-DVECYGJZSA-N 492.010 4.584 0 50 JJAA CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl)(C3)C2 245264197 BZNCMJYBXMPYQO-HZXUZDRTSA-N 481.420 4.577 0 50 JJAA O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CC4)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415636 UWOLTNUPKHJSSI-IBGZPJMESA-N 471.896 4.589 0 50 JJAA biogenic CN(C)c1cccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)c1 1309822634 PCXQAOKLFJAVNC-QFIPXVFZSA-N 459.409 4.925 0 50 JJAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cccc(-c2nccs2)c1 1875287945 HDNLSRSVCDJPPL-KRWDZBQOSA-N 482.573 4.924 0 50 JJAA Cn1cnnc1Sc1ccc(Br)cc1NC(=O)c1cscc1Br 1875320827 MKGKKQXDLZSNMH-UHFFFAOYSA-N 474.203 4.805 0 50 JJAA Cn1cc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)c2ccccc2Cl)c(Cc2ccccc2)n1 2325825671 YWCQLFALLSXMSO-AREMUKBSSA-N 473.960 4.955 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 1146643 MOBYJOHKZAVJHG-NFJKTXFASA-N 491.328 4.862 0 50 JJAA Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 2215995 WYKZDINNKKGTAP-UHFFFAOYSA-N 487.423 4.609 0 50 JJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1c(Br)cnn1C 2785748 ICOGPJBMYRCBBZ-UHFFFAOYSA-N 457.159 4.603 0 50 JJAA CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 2852514 CPOYRRROCCPSKR-UHFFFAOYSA-N 479.440 4.613 0 50 JJAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3142359 AVQXAEZZPKDZFE-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)CC4CCCC4)c(C)o3)c2)cc1 11785286 IRKSJJLQZPRAGX-UHFFFAOYSA-N 483.590 4.656 0 50 JJAA O=S(=O)(c1ccc(Cl)s1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 11791044 WGFAPCXPYAFXQY-GOSISDBHSA-N 479.023 4.603 0 50 JJAA COc1ccc([C@H](CC(=O)NCc2cccnc2)Sc2nc(-c3ccc(F)cc3)n[nH]2)cc1 12139660 OCOUJSKKDLODMJ-NRFANRHFSA-N 463.538 4.554 0 50 JJAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 12165402 UKGUGRLTXUWANH-OHSXHVKISA-N 460.666 4.808 0 50 JJAA O=C([C@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2)N1CCN(c2ccccc2)CC1 14985258 JJJYBZMHFDNJTE-IZLXSDGUSA-N 485.672 4.938 0 50 JJAA CN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 16425930 BKILBGRZWPYEMQ-UHFFFAOYSA-N 461.008 4.687 0 50 JJAA CCc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3cc(C)ccc3n2)cc1 20212652 QPZBPXIIXLYPRM-UHFFFAOYSA-N 453.542 4.964 0 50 JJAA COC(=O)c1c(NC(=S)N2CCN(c3cccc(O)c3)CC2)sc(C)c1-c1ccccc1 20294048 AGQIDQIXEUJALE-UHFFFAOYSA-N 467.616 4.735 0 50 JJAA O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(Cc2ccccc2)CC1 22936073 USZMJNUCTVKNJX-SYAXVNJYSA-N 460.662 4.712 0 50 JJAA CCOC(=O)c1c(Br)c2c(F)c(Cl)ccc2n1S(=O)(=O)c1ccccc1 95936815 JSGABDCPEYFWIF-UHFFFAOYSA-N 460.708 4.610 0 50 JJAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@@H]3CCCC[C@H]3C1=O)C(C)(C)C[C@@]2(C)c1ccccc1 101865352 QCZNLDCFSXXLLP-QLVXXPONSA-N 458.602 4.992 0 50 JJAA O=C(NCCC(=O)N1CCCCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 216439740 ZIOVEQSTILCNQQ-UHFFFAOYSA-N 481.394 4.582 0 50 JJAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 299758761 LNBGCGJNVPHPKW-UHFFFAOYSA-N 464.009 4.796 0 50 JJAA Cn1cc(C(N)=O)c([C@H]2CCCN(c3nc(-c4ccccn4)nc4sc(-c5ccccc5)cc34)C2)n1 2325824617 JPJOAZLIDZFQAT-SFHVURJKSA-N 495.612 4.637 0 50 JJAA C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)C1 2325849912 FIQOSQTZTGXYSM-VGOFRKELSA-N 463.969 4.944 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(OC)ccc4OC)cc3N2)cc1 1070621 FCPCJDBDPGXERL-OXJNMPFZSA-N 476.455 4.822 0 50 JJAA Cc1cc(C)cc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1104036 RURIYONGLDTZKF-UHFFFAOYSA-N 460.958 4.926 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1111128 ARBAPZQJFOQPKJ-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc(C(N)=O)c1C 2737429 QXKPLUQNBIBPIE-UHFFFAOYSA-N 459.527 4.800 0 50 JJAA FC(F)C(F)(F)COCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 2800223 GUFOTAHUUDAZHK-UHFFFAOYSA-N 456.403 4.547 0 50 JJAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1)N1CCCC1 2854593 SCMOAVOKWBDKND-UHFFFAOYSA-N 474.833 4.696 0 50 JJAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2874792 XIWVWSAXQGSJFK-UHFFFAOYSA-N 489.597 4.859 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 11839376 CNVPTNGGEWCQMI-LJQANCHMSA-N 472.570 4.599 0 50 JJAA O=C(c1cnn2cccnc12)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11912569 CXNPQWNEORNDMS-UHFFFAOYSA-N 481.531 4.728 0 50 JJAA CC(C)NS(=O)(=O)c1cc(NCc2ccc(F)cc2)cc(C(=O)N[C@@H](C)c2ccccc2)c1 14733598 TWRIPSPXENCCBB-SFHVURJKSA-N 469.582 4.616 0 50 JJAA CN(Cc1cscn1)[C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 19795249 HYGIKTCSAUUBAW-KRWDZBQOSA-N 471.051 4.800 0 50 JJAA Cc1sc2nc(SCc3cccc(Cl)c3)n(CCCN3CCOCC3)c(=O)c2c1C 20343389 STBRAHZNLQRKIW-UHFFFAOYSA-N 464.056 4.743 0 50 JJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC(=O)[C@@]32Br)C1 25542286 BDKULZHATVOEAZ-GJBXGTAYSA-N 469.416 4.589 0 50 JJAA O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239165102 NLCBPYFCYBHYMA-KPARWEMLSA-N 497.776 4.912 0 50 JJAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccs2)CC1 299794083 IAJSTGDHNDQBIH-RUZDIDTESA-N 463.647 4.755 0 50 JJAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc(F)cc3Cl)C2)cc1 408525623 KASJVDLGHSBJJS-HXUWFJFHSA-N 475.929 4.825 0 50 JJAA Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)c3ccccc3n2)cc1 918757995 SZWGJQMBRVXRPJ-UHFFFAOYSA-N 475.552 4.685 0 50 JJAA COc1cc([C@@H](C)NC(=O)c2ccc(-n3c(C)cnc3O)cc2)ccc1OCc1ccccc1 919986191 RRKWHQITSCAFKC-LJQANCHMSA-N 457.530 4.965 0 50 JJAA Cc1cc2ccc(C(=O)N3CC[C@@]4(CCN(C(=O)c5cccc(C(F)(F)F)c5)C4)C3)cn2c1 1875327063 XRYXFPAEYBPPMP-XMMPIXPASA-N 455.480 4.645 0 50 JJAA CCOc1cccc(CNC(=O)C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)c1OC(F)F 1875327897 OVBMIVXORUSBES-UHFFFAOYSA-N 494.498 4.565 0 50 JJAA O=C(Nc1ccc(Cl)cc1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389430 OEJOQGXQCASHSG-INIZCTEOSA-N 462.863 4.611 0 50 JJAA O=C(NCCc1cccc2ccccc12)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 1158434 UKQSMDBYXNPPPU-SANMLTNESA-N 458.583 4.505 0 50 JJAA COc1ccccc1C(=O)NC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 1429389 FZACZVHMOBYZAG-UHFFFAOYSA-N 472.345 4.880 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 2850937 KXGXPIZBXLXPBX-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA CCN1CCC[C@H](CN(C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 12152397 ULXRAQFOZAVJIO-JOCHJYFZSA-N 464.654 4.580 0 50 JJAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NCc3nnc(-c4ccccc4)[nH]3)CC2)c1 12247491 OKSIXHWSFGSJDF-UHFFFAOYSA-N 458.610 4.749 0 50 JJAA Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)OC(C)C 12372308 XWBSCHJGKJZGNI-ZWKOTPCHSA-N 468.928 4.837 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14733161 HKLDWQOJWHBZCV-GJRAALHNSA-N 490.604 4.809 0 50 JJAA CCC[C@@]1(C2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14885954 BPGLRWXJATWHBR-UHSQPCAPSA-N 475.633 4.835 0 50 JJAA Cc1c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2ccccc2F)n1 14993288 FUIMPHCSGVJJHH-VWLOTQADSA-N 464.504 4.691 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 16447894 PIDCUBJJOJHWCQ-HXUWFJFHSA-N 460.983 4.674 0 50 JJAA CCn1cc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c(C(=O)NC2CCCCC2)n1 20215262 BVSQSSJLDHHCRM-UHFFFAOYSA-N 468.561 4.828 0 50 JJAA COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2ON1c1ccccc1 137538486 AIBHKCYLLCQTEJ-YTFSRNRJSA-N 493.357 4.817 0 50 JJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCCn2ccc3cc(Br)ccc32)CC1 1775968451 GSNVSRZCGIWUDV-WGSAOQKQSA-N 494.433 4.982 0 50 JJAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)N(C(=O)c1cccnc1)CCC2 1857740566 JZFRFHRXWNRUMZ-HXUWFJFHSA-N 483.572 4.577 0 50 JJAA Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc3ccccc3s1)C2=O 2325877444 RJOVHXRTJVMXMH-JTSKRJEESA-N 469.566 4.689 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720071 HKEOBIWSALDRTA-UHFFFAOYSA-N 462.865 4.785 0 50 JJAA COC(=O)CSc1ccc([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1C 853675 OKJQOPNYMITUFC-QGZVFWFLSA-N 482.838 4.650 0 50 JJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCc2ccccc2)c(OC)c1 1157056 LSRDCXQVISDBCR-UHFFFAOYSA-N 465.546 4.635 0 50 JJAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OCC)cc4)nc3c2)cc1 2162975 LTIUDNKHVVKSPT-UHFFFAOYSA-N 475.574 4.735 0 50 JJAA COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)O 2165187 DMPZWKOPPPFGOF-NVNXTCNLSA-N 454.287 4.706 0 50 JJAA COc1ccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1OC 2349694 JEVJUVYMHPMPEZ-UHFFFAOYSA-N 455.820 4.997 0 50 JJAA COCCCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 2353059 ITJIQWVTAWJRMZ-JWGURIENSA-N 468.937 4.532 0 50 JJAA CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(I)c1OCC 2844929 HWEICVNXUZFFRW-YBEGLDIGSA-N 481.261 4.572 0 50 JJAA COC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(Cl)c3)oc1C)C(=O)[C@H]1CCCN21 4056835 PHVNNHBJHLPOII-HXUWFJFHSA-N 451.910 4.606 0 50 JJAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)cc(OC)c1OC 9559824 UVRBGXUWWCZPAQ-BFHRDPOASA-N 455.551 4.997 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 11791177 MAKIDYQRHYMTEY-QFIPXVFZSA-N 487.629 4.619 0 50 JJAA COc1ccc(C2(C(=O)NC[C@H]3Cc4cc(-c5cnccn5)cc(Cl)c4O3)CCCC2)cc1 11812782 PALCVGWPGHNTJD-OAQYLSRUSA-N 463.965 4.737 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1cc3ccccc3[nH]c1=O)CC2 11815211 LREWQXZWMDBFGX-RUZDIDTESA-N 469.629 4.758 0 50 JJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@H](c1ccccn1)C(F)(F)F 11912474 BTCOZDLZCFQINP-RPWUZVMVSA-N 455.480 4.626 0 50 JJAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CCc1ccccc1)CC2 14532215 WOQPVMFVVNPIRN-XMMPIXPASA-N 476.665 4.790 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NC[C@@H]3CC=CCC3)cnc2n1CCc1ccc(OC)cc1 14741250 ANIQVOLFLLRKCZ-HXUWFJFHSA-N 476.577 4.801 0 50 JJAA CC1(C)C[C@@](CCNC(=O)CC[C@]2(Cc3ccsc3)CCC(=O)N2)(c2ccccc2)CCO1 14884732 VQNMMJOQHSPSMC-RRPNLBNLSA-N 468.663 4.753 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)[nH]c1=O 15002601 LLLHGPBQTLHHGV-UHFFFAOYSA-N 485.481 4.752 0 50 JJAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1C 16400764 FCEZYWSNTMYSBV-RTWAWAEBSA-N 493.629 4.588 0 50 JJAA CCOC(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19841009 YJAZOPOVDVZETR-UHFFFAOYSA-N 459.615 4.967 0 50 JJAA c1ccc(CN2CCN(CCCN3CCC(Sc4ccc5ccccc5n4)CC3)CC2)cc1 39145440 FYXYTSMGEUZFCJ-UHFFFAOYSA-N 460.691 4.999 0 50 JJAA CC(C)C[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C 218233480 VFXCVOYABUELMN-NRFANRHFSA-N 489.041 4.674 0 50 JJAA COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nn32)cc1 248183987 GFEWWBQMXDPGOC-YSFYHYPLSA-N 489.963 4.542 0 50 JJAA Cc1ccccc1Cn1c(COCc2ccccc2)nnc1N1CCN(Cc2ccccc2)CC1 408524851 GAGSLJGDMXESEW-UHFFFAOYSA-N 467.617 4.674 0 50 JJAA O=C(Nc1cc(-c2ccc3c(c2)CCC3)no1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O 1875352385 DTONINZCMHXYAL-XMMPIXPASA-N 467.525 4.932 0 50 JJAA O=C(NC[C@@H](NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1)c1ccsn1 1875360568 IQLAYJMABBBZEP-XMMPIXPASA-N 452.539 4.746 0 50 JJAA CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 667649 PBNGVWMUVJLJFG-UHFFFAOYSA-N 469.028 4.690 0 50 JJAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3N2)cc1 714938 PGZJGGCIQOMJOO-IRLDBZIGSA-N 487.501 4.953 0 50 JJAA Cc1ccccc1Cn1nc(C)c(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)c1C 1063833 FBKGIXGMNSDJMF-OAQYLSRUSA-N 467.367 4.751 0 50 JJAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1 1077588 FNBLYTPVUFNLTF-UHFFFAOYSA-N 464.363 4.664 0 50 JJAA CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C)c(C)c1 1129064 IWBQEFIRIIMIPP-UHFFFAOYSA-N 492.432 4.882 0 50 JJAA Cc1ccccc1OCc1nnc(S[C@@H](C)C(=O)Nc2nccs2)n1Cc1ccccc1 1160176 JVUFYLXOBQYMBS-KRWDZBQOSA-N 465.604 4.790 0 50 JJAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccccc1 1160834 SRMBLFFKMHAZNI-UHFFFAOYSA-N 477.413 4.543 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(SC)cc1 2874552 VJYGTJKUPCXJMZ-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA CSc1cccc(CN2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)c1 11954944 QXWLLIDODMGMGZ-RUZDIDTESA-N 451.680 4.791 0 50 JJAA O=C1N[C@@](Cc2ccccc2Cl)(C2CCN(Cc3ccsc3)CC2)C(=O)N1CC1CC1 11997182 UTXPYXWJDOPDID-DEOSSOPVSA-N 458.027 4.557 0 50 JJAA CCN1CCC[C@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1cccs1)C2 12039187 GZQIVYVSTZMHSP-UUOWRZLLSA-N 479.671 4.811 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2C2CC2)nc1-c1cccs1 12456123 KGRBWKKPSZLAPT-OAQYLSRUSA-N 484.629 4.581 0 50 JJAA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)cc1Cl 12845456 CHIJUZZZJJFWNC-UOKOKTNWSA-N 484.984 4.611 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C)cc2)cc1OC 14166391 WGQVWQUGAFHUKO-UHFFFAOYSA-N 490.581 4.999 0 50 JJAA COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549797 HAOYILUZYVJOQC-CQAGSAPUSA-N 495.362 4.512 0 50 JJAA CC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccc(F)cc1Cl 252493434 NBVQMJXNXNHFPM-QHCPKHFHSA-N 471.941 4.978 0 50 JJAA CC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)cc2ncn(Cc3ccc(F)cc3)c12 257371952 JTZMJXXQPILBBX-TUNNFDKTSA-N 458.537 4.514 0 50 JJAA O=C(N[C@H]1CCOc2ccc(-c3ccccc3)cc21)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 1875252356 YQSHYHKPPBXJJI-GJZUVCINSA-N 480.568 4.722 0 50 JJAA C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1 1875362081 QAKMCVDPWZLUJZ-KRWDZBQOSA-N 495.004 4.673 0 50 JJAA Cc1ccc([C@H](O)c2cn(C34CCC(C(=O)N[C@@H]5c6cc(C)ccc6C[C@@H]5C)(CC3)C4)nn2)cc1 2325853392 OHLXFKWZPJQCQA-PNUKQCOESA-N 470.617 4.686 0 50 JJAA CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccc(Oc2ccccc2)cc1 1015050 ZPOCBDBRBMODDV-UHFFFAOYSA-N 479.385 4.868 0 50 JJAA COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c(Br)cc1O 1140224 MOONRJAHGVZFTQ-ZDLGFXPLSA-N 464.337 4.587 0 50 JJAA CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1143053 YUWSVBIIZAGQHT-UHFFFAOYSA-N 497.930 4.631 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1 1183091 FWRJMZHNWNJXRH-UHFFFAOYSA-N 495.992 4.916 0 50 JJAA O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 1187141 AZNAIRKXJZBYJB-UHFFFAOYSA-N 458.539 4.609 0 50 JJAA COc1cc(NC(=S)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(OC)cc1Cl 2861240 HFSQHCCNACAXQO-VIFPVBQESA-N 463.770 4.945 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Br)c4)cc3)CC2)cc1 2862102 JWYUBMLGOJYWBT-UHFFFAOYSA-N 478.390 4.972 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C)cc1 2993093 BFXCNUIQAIUWHW-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 8680365 CZVHUYZQVDZEOU-INIZCTEOSA-N 464.356 4.711 0 50 JJAA Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)c1 9614377 SBCOYIQKXUSQQW-UHFFFAOYSA-N 457.574 4.818 0 50 JJAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 9971432 RQCOWXCIIFJZNQ-XMMPIXPASA-N 484.643 4.864 0 50 JJAA COc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4csc(C)n4)O3)CC2)c2ccccc12 11814047 UAIJCVLPZPQSMY-HXUWFJFHSA-N 465.619 4.557 0 50 JJAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1cc(C)nn1C 12135155 VDBXSRVQTWEOJA-UHFFFAOYSA-N 458.562 4.550 0 50 JJAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(c2cccc(Cl)c2)C3=O)C1 12244031 ZYRZJBUKHIOETJ-QGZVFWFLSA-N 453.970 4.616 0 50 JJAA O=C1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CCN1Cc1cc2c(cc1Cl)OCO2 12509979 GQEJSEKAZMEXSC-UHFFFAOYSA-N 480.923 4.750 0 50 JJAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@@H](C)CCc1ccccc1)CC2 14532214 WOQPVMFVVNPIRN-DEOSSOPVSA-N 476.665 4.790 0 50 JJAA Cc1ccc(-n2cc(CNCCc3nc(-c4cccnc4)no3)c(-c3cccc(C)c3)n2)cc1 14953957 LXACQPOLWWPRBY-UHFFFAOYSA-N 450.546 4.933 0 50 JJAA Cc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 18122268 MAKFQGKYCITQLO-SYZUXVNWSA-N 458.602 4.992 0 50 JJAA CC(=O)Oc1cc2ccccc2cc1-c1nc2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2n1 19912599 GROLMRKHNRZHQQ-KEBDBYFISA-N 482.348 4.751 0 50 JJAA CCOC(=O)[C@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)NCc2ccon2)C1 20351900 IHIFVKQTOQMOPP-KRWDZBQOSA-N 490.585 4.661 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccccc2OC)cc1OC 263586393 UADYHORHXQRQJQ-MRXNPFEDSA-N 474.465 4.632 0 50 JJAA biogenic Cc1ccn2c(=O)cc(COC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)nc2c1 725944089 DJRSZFXNTBQRCF-HRNNMHKYSA-N 495.579 4.673 0 50 JJAA O=C1CN(/C=C/c2ccccc2)C(=O)N1CC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 728705361 WHMKVZJRNBQRPH-GNNUASRNSA-N 494.507 4.639 0 50 JJAA Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 2325876294 PZIHORLXQNICMQ-UHFFFAOYSA-N 481.438 4.534 0 50 JJAA O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1 1805632 RLPPDVJOSGSWOJ-UHFFFAOYSA-N 450.574 4.707 0 50 JJAA COc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1OC 12197224 INGBPSIADMJKRP-OAQYLSRUSA-N 451.542 4.791 0 50 JJAA O=C(c1cncs1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55341209 VUFFCZCRHYLUMD-QFIPXVFZSA-N 494.636 4.536 0 50 JJAA CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)NC(c2ccc(Br)cc2)=NO3)cc1 169755761 SWQVALHTVVBGDP-UHFFFAOYSA-N 456.384 4.661 0 50 JJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)ccc21 728221747 VBRDVLBMKQLHFY-SXOMAYOGSA-N 496.563 4.561 0 50 JJAA Cc1ccc(Cn2cccc(NC(=O)N3CCO[C@@H](c4cccc(OC(F)(F)F)c4)C3)c2=O)cc1 1875280232 CHTBWIMKWLVWEO-JOCHJYFZSA-N 487.478 4.709 0 50 JJAA COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)ccc1Cl 653799 GGLPCIOFOGIGOZ-CLOGCQCWSA-N 471.940 4.871 0 50 JJAA COc1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1OC 679516 BMJWRLAJEAOIDE-UHFFFAOYSA-N 466.382 4.862 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 1132211 XXRKHAFAOZDCCM-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA COc1ccc(OC)c(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 1157697 AYWNCOSIOQRLEA-UHFFFAOYSA-N 474.966 4.576 0 50 JJAA O=S(=O)(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccccc1 1205488 WMMXZAXTOHBOLY-UHFFFAOYSA-N 476.295 4.900 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 2619575 UQRMCFFPPRXECA-UHFFFAOYSA-N 460.905 4.707 0 50 JJAA O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)sc2nc(-c3ccc(Cl)cc3)nn12 2678323 RBUHETZCVRUDIM-PXLXIMEGSA-N 481.968 4.872 0 50 JJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1 3197179 GCSMAUGNINVVNW-UHFFFAOYSA-N 479.587 4.607 0 50 JJAA CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC[C@H](C)C2)c2sccc23)cc1 8589371 IODILPHLSYJELG-HNNXBMFYSA-N 455.609 4.532 0 50 JJAA COc1ccccc1CCNc1nc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)nc2ccccc12 11913617 GAFRZNWEZABHNY-UHFFFAOYSA-N 495.627 4.818 0 50 JJAA CC[C@@H]1CCCCN1C(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12183116 DEFNCXHRFPQIIP-QWHCGFSZSA-N 463.962 4.724 0 50 JJAA CN(CCc1ccccc1)C(=O)c1nc2sccn2c1CN1CCC[C@H]1c1nccs1 12305088 ZUGJHKGBGUOCNZ-SFHVURJKSA-N 451.621 4.504 0 50 JJAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cccc(Oc5ccccc5)c4)CC3)C2=O)cc1 14740990 AXIWDJNPGLABCP-UHFFFAOYSA-N 485.584 4.916 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(C)s3)cc12 14752298 OAPQCDKAHHDXFU-MAUKXSAKSA-N 484.622 4.969 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 15746587 RCNGLQIRQLQASA-UONOGXRCSA-N 464.337 4.570 0 50 JJAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)c3csc(C)n3)cc12 20118045 ZVIDHKVPSQWMDF-UHFFFAOYSA-N 466.563 4.519 0 50 JJAA O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 20428672 DKIKFLHUYOXPCI-UHFFFAOYSA-N 463.858 4.922 0 50 JJAA COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 143175007 KAXNDTMKFONXJM-UHFFFAOYSA-N 487.603 4.762 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(F)cc3)C2)c1 170615655 YPKCCBJDUJAXJL-DEOSSOPVSA-N 454.523 4.691 0 50 JJAA CN(Cc1cccnc1)C[C@@H]1CCCN(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)C1 1875255938 IQFZNDKTPFBYFK-MHZLTWQESA-N 483.660 4.698 0 50 JJAA C[C@]1(C(=O)N2CCC[C@H](CCn3cc([C@@H]4CC5CCC4CC5)nn3)CC2)Cc2ccccc2C(=O)O1 1875343526 MGIRSUMXUMGXOK-HYZZSNPKSA-N 490.648 4.762 0 50 JJAA COc1cccc(Cn2ccc3ccc(NC(=O)C(C)(C)Oc4cccc(-c5nc(=O)o[nH]5)c4)cc32)c1 2325849792 AOVHPPJMSHIILQ-UHFFFAOYSA-N 498.539 4.838 0 50 JJAA COc1ccc(OC)c([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(C)cc2)c1 632237 UWRXZWLMVXVNBQ-CLJLJLNGSA-N 452.514 4.816 0 50 JJAA CCc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1 920557 SKCJEKFBMJAVPV-UHFFFAOYSA-N 493.507 4.536 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 1173137 AKPAZCQGOPPIEM-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 2874473 LHCULDUUNPGPEG-UHFFFAOYSA-N 466.559 4.671 0 50 JJAA COc1ccc(-c2noc(CN(C(=O)COc3ccc(C)cc3Br)C(C)C)n2)cc1 2890662 HAFAUSQTMZUBIB-UHFFFAOYSA-N 474.355 4.632 0 50 JJAA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2960016 RUVUCQFGBQKUHE-GOSISDBHSA-N 472.994 4.730 0 50 JJAA O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NC1CCCCC1 2967676 SNMYVTVYGNKWDU-JOCHJYFZSA-N 478.593 4.947 0 50 JJAA COC(=O)c1c(N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc2c1CCC2 3212831 PSSVXVYSZOGHKE-SFHVURJKSA-N 477.797 4.570 0 50 JJAA C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C(N)=O)C1 9593672 USZOLJGCHZTBMB-SIVJFFJCSA-N 493.511 4.674 0 50 JJAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14531805 NUDYEAJGXFKKQD-FQEVSTJZSA-N 463.651 4.690 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccccc3OC)cnc2n1CC(C)C 14533906 IKICABRMHJLGFZ-UHFFFAOYSA-N 476.533 4.945 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)Cc3ccccc3OC)cnc2n1CCC(C)C 14534057 UMJWLUWGOFRBNW-QGZVFWFLSA-N 466.582 4.879 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)ccc2C)C4)cs1 14989050 RJQIADJAIMYKAK-KSSFIOAISA-N 468.623 4.927 0 50 JJAA O=C1O[C@@H]2C=CC(Br)=C[C@H]2C=C1C(=O)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2 15686346 DQBJPQJPOVXEGN-FBOFTVOISA-N 494.410 4.829 0 50 JJAA C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1 51217891 DRIMIUYGTDAQOX-QGZVFWFLSA-N 462.981 4.592 0 50 JJAA in-vitro COc1cc(/C=C/CN2CCC[C@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)ccc1O 252448885 LLNZFEFBTAHAOJ-GVOZXERRSA-N 455.624 4.663 0 50 JJAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)c1scc2c1CCCC2 299802868 RJBIYNYAIGBEHM-OAQYLSRUSA-N 465.575 4.638 0 50 JJAA NC(=O)c1cc(-c2csc(NC(=O)c3cc(-c4ccccc4F)nc4onc(C5CC5)c34)n2)c[nH]1 2325708512 FRESLRSTPXODKP-UHFFFAOYSA-N 488.504 4.709 0 50 JJAA CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1 2325722627 NHARVBSMHSPNEY-UHFFFAOYSA-N 470.494 4.545 0 50 JJAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(Br)cc3)ncn2c1C(=O)c1ccccc1 632520 LRLDKUHXYOKUSP-UHFFFAOYSA-N 493.313 4.568 0 50 JJAA O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccco1 991116 JYEQWUYFZAEKMC-UHFFFAOYSA-N 472.858 4.797 0 50 JJAA aggregator COc1ccc(OC)c(C(=O)c2ccc(C(=O)NCc3nc(-c4ccccc4)cs3)cc2)c1 1049936 YQZGRYMFKSLPBM-UHFFFAOYSA-N 458.539 4.988 0 50 JJAA Cn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1F 1076246 YXDZBCSYQHWCSI-UHFFFAOYSA-N 455.740 4.768 0 50 JJAA COc1ccc(CN2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 1442137 ZRCYYWALMLCLIM-QFIPXVFZSA-N 481.911 4.854 0 50 JJAA CCCOc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1 2842902 BTZFIPXRDODCSJ-UHFFFAOYSA-N 471.604 4.636 0 50 JJAA CC(C)C[C@H](C(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9203102 CELGKPRHGFZEGN-YKFYJDGLSA-N 464.565 4.932 0 50 JJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)Cc1ccc3c(c1)OCO3)C2 11815185 YKSSPMWDCPHOLI-UHFFFAOYSA-N 463.555 4.777 0 50 JJAA Cc1nc2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)/C=C/c4cccs4)C3)cc2nc1C 12126579 MPCDCVDVBHTFPB-VQHVLOKHSA-N 497.624 4.540 0 50 JJAA O=C(NCc1ccc(Cn2cc(Cl)cn2)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1 12429218 PUWPWQIEGFSNAP-UHFFFAOYSA-N 461.831 4.584 0 50 JJAA O=S(=O)(NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1)c1ccsc1 12454849 SCBQGBDMYHHPAV-UHFFFAOYSA-N 478.521 4.801 0 50 JJAA COc1cccc(CNc2ncnc3sc(C(=O)NCc4cccc(F)c4F)c(C)c23)c1OC 14979086 IHGPJVOXZKRODI-UHFFFAOYSA-N 484.528 4.837 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@H](NCc1cccc(F)c1)CC3 19229109 ILZVMQWLEPTQGV-OAQYLSRUSA-N 470.573 4.841 0 50 JJAA COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20357245 ZLRYNBCJZGHSLH-UHFFFAOYSA-N 453.589 4.564 0 50 JJAA CSc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccccc2)cc1Cl 1875279406 BCRFQYYAPYHBCC-NRFANRHFSA-N 475.035 4.615 0 50 JJAA COc1cccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)n1 1875302206 DOUJPWKSTUELFO-HSZRJFAPSA-N 463.409 4.595 0 50 JJAA COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 805453 VZVHFDJGLUHHRX-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 1147265 MFPIAFFMSXMMFL-UHFFFAOYSA-N 470.978 4.854 0 50 JJAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc(O)c(Cc3ccccc3)c2=O)cc1 1203196 HEFBELVFVQDRER-UHFFFAOYSA-N 457.555 4.568 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(COc2cccc(Cl)c2)c1 2761018 UIVUGWUHGIAPLD-UHFFFAOYSA-N 470.978 4.956 0 50 JJAA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 2859303 ZQSCOMYPKGJXIW-UHFFFAOYSA-N 498.823 4.745 0 50 JJAA CN(CCc1nc2cc(F)ccc2[nH]1)C(=O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1 11789448 GGHGVGFANZSLES-MUUNZHRXSA-N 472.564 4.528 0 50 JJAA C/C=C/c1ccc(OCCCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(OC)c1 12343375 FXXJCSJCCHRXHH-QDEBKDIKSA-N 456.542 4.993 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3)cnc2n1C[C@@H]1CCCO1 14741210 IXFXFMOULXHXDJ-QFIPXVFZSA-N 484.556 4.866 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@H](C)CC(C)C)cc12 14747083 MTNAIKZQHPLUDL-LJQANCHMSA-N 480.609 4.887 0 50 JJAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cc3ncccn3n2)cc1OCc1ccsc1 14884957 FAKDUQKUODYZBJ-UHFFFAOYSA-N 485.569 4.616 0 50 JJAA COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 16362364 BFSNHWCQJASARF-UHFFFAOYSA-N 463.965 4.872 0 50 JJAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1C 20344544 VNKXASVGRJNNQS-UHFFFAOYSA-N 484.643 4.863 0 50 JJAA Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1[C@H]1C[C@H]1c1ccccc1 20427771 RKZIWMCJRGEOOI-IRXDYDNUSA-N 454.625 4.716 0 50 JJAA O=C1/C(=C\c2ccc(Br)cc2)S(=O)(=O)[C@H](c2ccccc2)N1c1ccccc1 22015904 POKFIMNNUIOGIG-GFCAVMEOSA-N 454.345 4.950 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl 32586932 GVDDCLPJRRVXQB-FPOVZHCZSA-N 453.936 4.616 0 50 JJAA O=C1NC(=O)[C@@H]2[C@@H]1[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 169617538 WOOKSFHTBCXVFT-ZSRGRNNSSA-N 481.551 4.959 0 50 JJAA COc1cccc(-c2nc(CC(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)cs2)c1 1775942455 ONOWMMXDKSBAQI-QHCPKHFHSA-N 497.620 4.917 0 50 JJAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N(C)Cc3ccc(Cn4ccnc4)cc3)c12 1875319997 BWXREPZBKJPWIH-UHFFFAOYSA-N 456.575 4.522 0 50 JJAA Cc1cc(Cl)nc(C(=O)N(C)[C@@H]2CCCN(C(=O)c3c(Cl)cncc3Cl)CC2)c1 1875383552 YUZJSNJYNKBBMK-CYBMUJFWSA-N 455.773 4.512 0 50 JJAA COc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)c1 980499 UHIPLETWIVNQEA-UHFFFAOYSA-N 451.939 4.518 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2Cl)cc1 1066041 YJWAGKSOHFPTHD-UHFFFAOYSA-N 487.984 4.551 0 50 JJAA CC(C)(c1ccccc1)c1ccc(OCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 1125004 REFNCWRZTPUPNT-UHFFFAOYSA-N 451.588 4.612 0 50 JJAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 1144752 BQNXDSUOIVTJTR-CYBMUJFWSA-N 478.405 4.827 0 50 JJAA O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccc(I)cc1 1178010 NMBFAYRLFXUEBU-UHFFFAOYSA-N 468.250 4.712 0 50 JJAA CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1209530 XAYLSZWYLGYGIV-UHFFFAOYSA-N 484.643 4.661 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C)c(C)c2)C(Cl)(Cl)Cl)cc1 1232177 ODMWAHPXNAHUMO-QGZVFWFLSA-N 460.814 4.725 0 50 JJAA COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1 2837258 QXHZZDDXONDATC-HKWRFOASSA-N 498.320 4.709 0 50 JJAA O=C1S/C(=C/c2ccccc2F)C(=O)N1CNc1ccc(I)cc1 2931845 LZQQMSZQOMGGBD-OQLLNIDSSA-N 454.264 4.536 0 50 JJAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OCC)c(Cl)c2)c(C(=O)OCC)c1C 9846217 OEILNEIXKGXORG-UHFFFAOYSA-N 499.010 4.589 0 50 JJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)c3ccc(-n5ccnc5)cc3)CC4)ccc2s1 11790003 QECFEGNCWZFZQZ-OAQYLSRUSA-N 471.586 4.671 0 50 JJAA COc1cc2cc(CNC[C@@H]3CCCN4CCCC[C@H]34)c(=O)n(CC3CCCCC3)c2cc1OC 11967249 QAHUHIXYZAWQHI-WIOPSUGQSA-N 481.681 4.953 0 50 JJAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)c1 12283651 RJSZPUDHKYYDHV-HHHXNRCGSA-N 492.579 4.924 0 50 JJAA Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21 13812765 XZEJMVDCQZRHLN-UHFFFAOYSA-N 482.371 4.883 0 50 JJAA in-vivo Cc1nonc1CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(Cl)cc1 14995957 UPYQBEHSGILFCL-IRLDBZIGSA-N 474.989 4.564 0 50 JJAA COC(=O)c1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)cc1 15066853 FHAPJGUZXGZTLU-IRLDBZIGSA-N 460.496 4.505 0 50 JJAA Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4ccn(Cc5ccccc5Cl)n4)C(=S)N32)cc1 20606392 JZSREBVHQXHNPU-WIYYLYMNSA-N 455.008 4.641 0 50 JJAA CCOC(=O)c1c(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCC2 22228544 LUWKCLRAZBWKAQ-HXUWFJFHSA-N 462.571 4.913 0 50 JJAA CCC[C@@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 55042409 WIXDFPMQTATJTN-XZIKAVMCSA-N 487.088 4.553 0 50 JJAA Cc1nn(-c2ccccc2)c(O)c1[C@@H](c1ccccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O 100958072 LIHSAWGPEYQXCL-VWLOTQADSA-N 452.514 4.560 0 50 JJAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]2NC(=S)N1c1ccccc1 242548610 LPEKJZFAZVXQKR-WCYRKSIYSA-N 489.597 4.893 0 50 JJAA C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 248069236 ALZPDJDXIYQUHV-PXNSSMCTSA-N 451.592 4.814 0 50 JJAA COc1ccc(OC)c(NC(=O)Cn2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)c1 959709 CAMBUAQFIYXQAR-UHFFFAOYSA-N 469.950 4.743 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1SC)c1ccccc1 1057148 NWBZLDMZTXFJQU-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA Cc1cc(OC(=O)CCNC(=O)OCc2ccccc2)c2c(-c3ccccc3)cc(=O)oc2c1 1891584 ARTBYEJIFYPUBI-UHFFFAOYSA-N 457.482 4.990 0 50 JJAA biogenic CCc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(CC)c2)c1 9287813 CZNXXWHIHPDXBJ-UHFFFAOYSA-N 476.529 4.545 0 50 JJAA CC1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 20570021 BARUNOILLLVGMD-UHFFFAOYSA-N 474.932 4.813 0 50 JJAA COC(=O)c1cn(C[C@H](c2c(F)cccc2Cl)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588171 QAFHWUNWQRMWFN-HNNXBMFYSA-N 464.884 4.569 0 50 JJAA CCc1ccccc1O[C@@H](C(=O)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1)c1ccccc1 1447214510 ZAKUKBCTTUNOMP-AOYPEHQESA-N 458.558 4.605 0 50 JJAA O=C(c1cc2ccccc2s1)N1CCN(C(=O)c2cc(Cc3ccccc3)ccc2O)CC1 1875315358 QQHSSWNUVIQZNZ-UHFFFAOYSA-N 456.567 4.796 0 50 JJAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)N[C@@H](C)[C@@H]4OCCc5sccc54)cc32)c1 1875341495 VICWIMQUNDKBHE-QLXKLKPCSA-N 491.613 4.713 0 50 JJAA O=C(O)[C@H]1c2cc(Br)ccc2CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1 2325877578 VEEXPPOUBQTDJV-JOCHJYFZSA-N 484.321 4.991 0 50 JJAA O=S(=O)(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(Br)cc1 680031 AUBDVOBMGFUPDG-UHFFFAOYSA-N 461.168 4.802 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc(Cl)c(Cl)c1 1071040 PYMSCRDMWGTEPA-UHFFFAOYSA-N 471.406 4.565 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1OC 1213559 UROLSLRWSYCFDU-RXVVDRJESA-N 474.483 4.533 0 50 JJAA COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 2879468 WXBDXGSJCCTYJM-RUZDIDTESA-N 486.503 4.604 0 50 JJAA COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1 3817105 LLVZBTWPGQVVLW-SNAWJCMRSA-N 469.545 4.953 0 50 JJAA investigational O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 4144332 MPMCDMABJOFCCS-VIZSFHNOSA-N 474.410 4.722 0 50 JJAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)nc1C 9013168 JOXAADWOZQLJKC-ACCUITESSA-N 452.532 4.868 0 50 JJAA O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)NC1CCCCC1 9235649 JBGCKQBUYRQHMN-UHFFFAOYSA-N 487.423 4.943 0 50 JJAA Cc1cccc2c(NCc3ccccc3F)nc(CNC(=O)CCc3nc4cc(F)ccc4[nH]3)nc12 12242396 RXRLLKODHXOODZ-UHFFFAOYSA-N 486.526 4.954 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 12470798 VLQKWWDXDZAOJN-UHFFFAOYSA-N 487.575 4.765 0 50 JJAA Cc1ccnn1CC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 14888724 PZKQOBOONHVCLD-UHFFFAOYSA-N 458.537 4.576 0 50 JJAA COCCCn1c(C)cc(=O)c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1CC1CCCC1 15005144 GTDGKMABMIIYQN-NDEPHWFRSA-N 473.617 4.840 0 50 JJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 15070887 PJZOQIPKOQQDIB-UHFFFAOYSA-N 489.597 4.649 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)NCc2ccccc2)cc1 16115274 IICVXBHUYKCVAP-PXLXIMEGSA-N 465.347 4.545 0 50 JJAA O=C1CN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 170618953 FJKPUPRTMLOILU-NRFANRHFSA-N 491.794 4.835 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)sc(C)c1C 245238430 NYMXESZBJXQADW-DNVJHFABSA-N 490.581 4.901 0 50 JJAA Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3cccc(F)c3)c(CO)c2c1=O 263615796 FGOXYJXRGWMUCG-UHFFFAOYSA-N 488.519 4.593 0 50 JJAA COc1ccc2cc([C@H]3CC(=O)Oc4ccc(C(=O)c5ccc(Cl)cc5)c(O)c43)c(=O)n(C)c2c1 409415400 FSYPWDQSIAGFMZ-LJQANCHMSA-N 489.911 4.578 0 50 JJAA biogenic Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3cccc(C(=O)N(C)C)c3)[C@H]2c2cccs2)cc1 918761994 LSAQFGUWNPQNRT-URXFXBBRSA-N 462.571 4.596 0 50 JJAA O=C(COCc1cccc(Cl)c1)N1CCC(n2cc(COc3ccc(Cl)cc3)nn2)CC1 1875333713 JDZCHQQBMGFCSA-UHFFFAOYSA-N 475.376 4.544 0 50 JJAA C[C@@H](c1ccc(F)cc1)N1CC[C@H](NC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 1875351763 HVLZBFDCQUXXLP-FNZWTVRRSA-N 497.574 4.840 0 50 JJAA C[C@H](N[C@@H](CN(C)C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(Br)c1 2325861766 ZXOKZVCXWZOSQF-SGTLLEGYSA-N 459.215 4.975 0 50 JJAA O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc(Br)cc2)CC1 661482 SLMBZGFWANANNT-UHFFFAOYSA-N 470.194 4.925 0 50 JJAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Br 1064617 MLYHUWBYBJVHNH-UHFFFAOYSA-N 470.392 4.725 0 50 JJAA CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N(C)C)ccc3c2=O)cc1 1130989 CMFOQFXBEZKXJN-UHFFFAOYSA-N 465.380 4.841 0 50 JJAA biogenic O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 1170667 CIDZHZYNIMCSJW-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCc1ccccc1 1191119 RCRJZNWMVNARQI-RCCKNPSSSA-N 465.347 4.545 0 50 JJAA O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccccc1I 1206861 UOEWNBFUSUBVHH-UHFFFAOYSA-N 474.689 4.931 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 4109422 IVTKJYLFEIDEGE-UHFFFAOYSA-N 486.641 4.929 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 4118692 ZXLHCFCSJUDYQU-UHFFFAOYSA-N 459.925 4.592 0 50 JJAA Cc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccccc1S[C@H](c1cccs1)C2 12127742 WGQNSXLPBCOIQZ-QHCPKHFHSA-N 459.596 4.922 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2)sc2c1CCC2 16192946 LWCYEDGSFOEPEM-MRXNPFEDSA-N 477.586 4.565 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16401007 TUMZRIVZJBKYPD-UHFFFAOYSA-N 482.646 4.876 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@H](NCc1cc(F)cc(F)c1)CC3 20454903 ZEJPYKQDCLXLNS-OAQYLSRUSA-N 488.563 4.980 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@@H](NCc1cc(F)cc(F)c1)CC3 20454905 ZEJPYKQDCLXLNS-NRFANRHFSA-N 488.563 4.980 0 50 JJAA COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)cc2)c1 239439097 ZKGNOPUNUTYQPB-RMUDUWAUSA-N 497.547 4.808 0 50 JJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)c2C(=O)OC)cc1 245226381 UNIZUYUXBSQIRU-RAUXBKROSA-N 453.560 4.924 0 50 JJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 257347621 NGLATYRFOKIITK-OXHHQFOLSA-N 462.627 4.928 0 50 JJAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccc(F)cc2Cl)C1 408525707 VRPAABSQMHNDNX-IBGZPJMESA-N 477.970 4.904 0 50 JJAA CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)N1CCC(OC)(c2nc(C4CC4)no2)CC1)OCC3 1875333981 SLAGWRWUAYTZQH-MHZLTWQESA-N 492.620 4.723 0 50 JJAA CCN(c1ccccc1)c1cc(NCCCN2CCN(c3cccc(Cl)c3)CC2)ncn1 1875342040 VBZZBCTWPZVWDM-UHFFFAOYSA-N 451.018 4.912 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1OC 659090 MCZXCIUOJBWHJQ-KDOFPFPSSA-N 466.485 4.552 0 50 JJAA Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(C)c1Cl 935632 MODPUOQDWPSKGD-INIZCTEOSA-N 477.970 4.768 0 50 JJAA COc1ccc(OC)c(C(=O)c2coc3cc(Br)c(O)c(Br)c23)c1 978589 XQNBUHPDDQOICT-UHFFFAOYSA-N 456.086 4.912 0 50 JJAA COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)O 2165050 WNHWUHTYDYQDSO-APSNUPSMSA-N 498.738 4.815 0 50 JJAA COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1Cl 2835553 NDWUXUSKNXZSQI-UHFFFAOYSA-N 451.748 4.602 0 50 JJAA Cc1sc2nc(SCC(=O)N3CCc4ccccc4C3)n(-c3ccccc3)c(=O)c2c1C 2846389 VBCZIDBYBQKUKN-UHFFFAOYSA-N 461.612 4.741 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 2896054 PNKZGBHCQPUURD-QQNJPBSNSA-N 474.354 4.989 0 50 JJAA biogenic COc1ccccc1-c1nc2cc(N)cc(C(=O)N[C@H](C)c3nc4ccc(C)cc4[nH]3)c2n1C 12080095 CQVBURFDOUWNQB-OAHLLOKOSA-N 454.534 4.507 0 50 JJAA CC(=O)N1CCN(c2nc3cc(C)ccc3cc2CN(C(=O)CCc2ccc(C)cc2)C2CC2)CC1 12149474 PDQAZOXDAPAWPW-UHFFFAOYSA-N 484.644 4.644 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(C[C@H]3CC=CCC3)CC2)N1CCc1ccccc1 14531439 LLXNUYKTWBPVAN-VWLOTQADSA-N 457.618 4.884 0 50 JJAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(OC)c(C)c4)CC3)C2=O)c1 14538482 RRQVETHNYNQVMN-UHFFFAOYSA-N 493.648 4.857 0 50 JJAA CCn1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cccc23)c(C(=O)NC2CCCC2)n1 18198405 LQAUOUJLRODSIJ-UHFFFAOYSA-N 468.561 4.746 0 50 JJAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c(C)cc1Cl 20344703 HNYUGFSRCSHARJ-CALCHBBNSA-N 471.044 4.709 0 50 JJAA Cc1nc(C)c(C(=O)N2CCC([C@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)s1 20600263 VQPDZFPQDJHSHD-DEOSSOPVSA-N 483.657 4.536 0 50 JJAA CCN(CC)CCOC(=O)c1ccc2nc(NC(=O)C34CC5CC(CC(C5)C3)C4)sc2c1 20602014 YZPDUODANROFJA-UHFFFAOYSA-N 455.624 4.950 0 50 JJAA O=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)Nc1ncc(-c2ccccc2)cn1 22018745 KCCIPGUZOZGOQX-UHFFFAOYSA-N 451.697 4.831 0 50 JJAA COc1cc(/C=N\NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1 32606194 YJZBLEPOLMMYFT-UUYOSTAYSA-N 459.321 4.502 0 50 JJAA COc1ccc(-c2noc([C@@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)C(C)C)n2)cc1 227156392 BCLSEHIOIITPAX-KRWDZBQOSA-N 456.351 4.728 0 50 JJAA O=S(=O)(c1cc(-c2nc(-c3nccc4ccccc34)no2)cs1)N1CCc2ccccc2C1 904595679 YHXGRAWXLCRAEO-UHFFFAOYSA-N 474.567 4.760 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(Cl)c(C(F)(F)F)c1 821541 RWZHFUBUFGGGFZ-UHFFFAOYSA-N 485.709 4.526 0 50 JJAA COc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3C=C2[N+](=O)[O-])cc1OC 1070750 BEMHARDYQUOMMD-KRWDZBQOSA-N 471.101 4.980 0 50 JJAA CCOC(=O)c1oc2cc(O[C@H](C)C(=O)OCC)ccc2c(=O)c1-c1ccc(Br)cc1 1130630 QEWXAHGUTYHLKW-CYBMUJFWSA-N 489.318 4.730 0 50 JJAA biogenic Cc1cc(Cl)ccc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccccc1 2856841 NCGZNYTVPBJAHJ-UHFFFAOYSA-N 450.894 4.761 0 50 JJAA CN(Cc1ccc2nccnc2c1)C(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12000328 QNBNBKSZUMEISG-PMERELPUSA-N 478.596 4.927 0 50 JJAA COC(=O)c1cccc(C(=O)NCc2nc(-c3ccccc3NC(=O)Cc3ccccc3)oc2C)c1 12195799 UQQXGRVBEMFOFU-UHFFFAOYSA-N 483.524 4.548 0 50 JJAA Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)nn12 13946297 GGYXJCTWDAWFSS-UHFFFAOYSA-N 466.636 4.581 0 50 JJAA CN(C[C@@H](O)COc1cccc(CNCc2ccccc2C(F)(F)F)c1)C1CCCCC1 14960868 OFESCQHQZIOSBH-JOCHJYFZSA-N 450.545 4.999 0 50 JJAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccccc2Cl)cc1OCC1(C)COC1 15069449 SWDLOVFCJRRWSI-RSNBEDGSSA-N 486.008 4.985 0 50 JJAA COc1cccc(C(=O)CS[C@@H]2CCN([C@H](C(=O)C3CC3)c3ccccc3F)C/C2=C/C(=O)O)c1 106039414 HNPJXQKTFJGUSO-CGTHFLPRSA-N 497.588 4.556 0 50 JJAA CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1 241301100 LQJALPLARNKMBL-XXBNENTESA-N 486.634 4.634 0 50 JJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)CC1 1775942337 AZQSLFGIXCOOEQ-YHBQERECSA-N 499.659 4.801 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@H](CCNC(=O)c2cc3cc(Br)ccc3[nH]2)C1 1875309603 DUGPPKXYYCZXMA-CQSZACIVSA-N 450.377 4.697 0 50 JJAA CCOC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)N2C(=O)Cc1csc(-c2ccccc2Cl)n1 1875334384 LZYGYCSUQFEXPH-CYBMUJFWSA-N 469.950 4.557 0 50 JJAA CCOC(=O)c1cc(CC)sc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 938458 WNTVDORQWPDOFX-OAHLLOKOSA-N 472.510 4.948 0 50 JJAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C 1079206 GPEAHVIGKDPQTC-UHFFFAOYSA-N 474.966 4.709 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccc(C)cc2)cc1 1118206 KUUMKGWXYKUFFV-UHFFFAOYSA-N 470.616 4.950 0 50 JJAA CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)ccc1C 1162711 CTDCOKBIBKRQEJ-UHFFFAOYSA-N 472.588 4.559 0 50 JJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 1232179 GBBMVIZLQQFOLT-QGZVFWFLSA-N 476.813 4.507 0 50 JJAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nnc(C(C)C)s3)nc21 2746215 RLRFJENDNAGAEI-OAHLLOKOSA-N 455.613 4.874 0 50 JJAA Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)N3CCC(C)CC3)CC2)c(=O)c2sccc21 8605917 XJJKPRWZMAFMGN-UHFFFAOYSA-N 493.673 4.646 0 50 JJAA Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 8666119 ADGNKYCYINZIDG-UHFFFAOYSA-N 454.617 4.935 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)NCCc3ccc(Cl)cc3)CCC(=O)N2)c2ccccc12 12035785 RRCNSFZWFWUIOT-HHHXNRCGSA-N 464.993 4.832 0 50 JJAA COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N(C)Cc2cc3ccccc3s2)no1 12073973 ZRMALKPBJGUCKE-UHFFFAOYSA-N 450.516 4.952 0 50 JJAA Cc1csc([C@@H](C)N(C)C(=O)c2cc(NC(=O)C3CCC3)c3c(c2)nc(-c2ccncc2)n3C)n1 12132994 ZKEBKTJLPNOZEV-MRXNPFEDSA-N 488.617 4.972 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)c1ccc(-n3ccnc3)cc1)CC2 12246033 ZRIVVTUQHKIXBU-SANMLTNESA-N 482.628 4.743 0 50 JJAA CCOc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@H](C)O[C@H](C)C5)cc4c3)CC2)cc1 12451866 DWAPSAWAJXQGNP-OYRHEFFESA-N 492.616 4.565 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1 12467719 CNIUQKDRGHPCEU-IAGOWNOFSA-N 496.921 4.520 0 50 JJAA CCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(C)cc2Cl)CC1 16383814 GIQIOZGBNNFJOO-UHFFFAOYSA-N 451.423 4.571 0 50 JJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1C 245247921 YYQNJIUEUKXAON-UARRHKHWSA-N 454.551 4.763 0 50 JJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 257346972 JVPOBDYNYZIHLF-ZIFWXKRVSA-N 492.653 4.894 0 50 JJAA O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(-n4cnc5ccccc54)nc3)no2)C1 904488113 IISIXSQYBUEJHO-IBGZPJMESA-N 468.492 4.629 0 50 JJAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc2c1OCC2 1213597639 FXVBNUYUQPRVBM-NRFANRHFSA-N 458.377 4.794 0 50 JJAA O=S1(=O)CC[C@H](Cc2nnc(Sc3ncnc4scc(-c5ccc(Cl)cc5)c34)o2)C1 2325723336 MIJUDIOPZGCLSW-LLVKDONJSA-N 479.008 4.523 0 50 JJAA CC[C@@H](Oc1ccccc1C(C)C)C(=O)N1CCCN(C(=O)c2cnc(C(C)C)s2)CC1 2325829850 UPDVJPPISFEDER-HXUWFJFHSA-N 457.640 4.922 0 50 JJAA CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 1141378 LIJCHCITHACBDF-IBGZPJMESA-N 452.576 4.614 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(C)cc2)cc1 1191978 JJFHLFCGPNZRRJ-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA CCCC[C@@H](C(=O)Nc1ccc(C(=O)OC)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2345694 ZBKVDKTUEXETDA-SFHVURJKSA-N 463.317 4.574 0 50 JJAA COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2Cc2ccccc2)cc1OC 2862740 OZTVAGYYIYZNCL-HNNXBMFYSA-N 481.603 4.586 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(Cl)cc1 2873807 WONFQCAFJSRNLK-UHFFFAOYSA-N 480.920 4.769 0 50 JJAA COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(NC(C)=O)c3)nc2c1 9089762 AYAYKAAOUJLLTO-UHFFFAOYSA-N 497.964 4.795 0 50 JJAA Cn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 9304265 XVVNRDHGURYJMQ-UHFFFAOYSA-N 482.368 4.563 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4csc(C)n4)c(C)o3)cc2)s1 11786882 OCQQSHQRQNNCOE-UHFFFAOYSA-N 482.587 4.805 0 50 JJAA COc1cc2nc(CN3CCCC[C@@H]3c3nccs3)nc(N3CCCCC3)c2cc1OC 11974165 CCVXPLPSFRGZSW-LJQANCHMSA-N 453.612 4.821 0 50 JJAA Cc1cc(=O)c(C(=O)NCCc2ccncc2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 12149744 OABJIUKFKSHZOZ-DEOSSOPVSA-N 473.623 4.964 0 50 JJAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 14999025 MDTHNYMZFHUICI-UHFFFAOYSA-N 464.573 4.753 0 50 JJAA O=S(=O)(c1cccc(F)c1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 15071342 UFQAUGITMHYXLD-HSZRJFAPSA-N 475.607 4.879 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1cc(-c2ccccc2)nc2ccccc12 16383366 FHQCTTSKCVDQGP-NRFANRHFSA-N 487.581 4.611 0 50 JJAA CCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C(C)C)cc2)c(C)n1 20608084 YGJQDAJHLUIARY-UHFFFAOYSA-N 471.623 4.743 0 50 JJAA COc1ccccc1CN(C)Cc1nnc(SCc2ccccc2C)n1C[C@H]1CCCO1 55358097 YBLVSRKHSDIQIZ-JOCHJYFZSA-N 452.624 4.698 0 50 JJAA Cc1ccc(-c2n[nH]c(S[C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)n2)cc1 96299649 PQIJWTIPDDTKMH-OAQYLSRUSA-N 456.527 4.997 0 50 JJAA CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)N2CCCCC2)cc1 100150409 AVOZMDVRFMJZOA-NYMACZPPSA-N 496.401 4.916 0 50 JJAA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(SC)cc2)C1=O 137921324 MCDHGROHRRBXPD-KMDXXIMOSA-N 460.555 4.858 0 50 JJAA C[Sn](C)(C)c1ccc(-c2ccc([Sn](C)(C)C)s2)s1 169994597 DOIRPCDOGSNNCS-UHFFFAOYSA-N 491.886 4.567 0 50 JJAA O=C(c1ccc(Oc2ccccc2F)nc1)N1CCC([C@@H]2CCCN(C(=O)C(F)(F)F)C2)CC1 1875331193 USQCBQPTSGRUQG-GOSISDBHSA-N 479.474 4.666 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 1173301 DLGCDGJWZSOHEL-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1177645 ZFEYYRZJZDRHCS-NRFANRHFSA-N 497.334 4.626 0 50 JJAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2c2ccc3c(c2)OCO3)cc1 1420880 VHIGELFBCXXPIW-RPWUZVMVSA-N 451.906 4.651 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CC2)sc2c1CCCC2 2800313 RUCYCBDHTYWFQJ-UHFFFAOYSA-N 483.615 4.579 0 50 JJAA O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 4126928 OJSZYNIKGJGYSQ-UHFFFAOYSA-N 480.051 4.668 0 50 JJAA O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 4210508 ZFWPAWJNAALZPS-UHFFFAOYSA-N 479.587 4.988 0 50 JJAA Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)c(=O)n(-c2ccccc2)n1C 9303103 QTFNRGWFEYZBFV-ICSRJNTNSA-N 496.493 4.594 0 50 JJAA CN(Cc1cccc(OC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)Cc1ncc[nH]1 11783988 FSQOYEGXQCKBPT-MDZDMXLPSA-N 464.997 4.778 0 50 JJAA Cn1c(CCNC(=O)[C@@H]2CC23CCN(Cc2cc4ccccc4s2)CC3)nc2ccccc21 12151436 DDDXTLLSJZVEMC-NRFANRHFSA-N 458.631 4.749 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@H]3c3nccs3)c21 12151990 DELPLFSUAMNORU-NRFANRHFSA-N 481.622 4.635 0 50 JJAA CCC[C@@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(CCc2ccccn2)C1=O 14999528 YVMUQUPYUTXUOC-MHZLTWQESA-N 476.646 4.842 0 50 JJAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 15071782 KMDPQYZPNZPLDD-XMMPIXPASA-N 463.505 4.955 0 50 JJAA O=C(NC1=COC(COc2ccc(Br)cc2)=NS1)c1ccc(Br)cc1 19912338 TVVSLESYOGVQSQ-UHFFFAOYSA-N 484.169 4.896 0 50 JJAA COc1ccc(-n2c(/C=C3/C(=O)N(C)c4ccc(Br)cc43)nc3ccccc3c2=O)cc1 32617989 RXEPXVOITVRMEH-XSFVSMFZSA-N 488.341 4.674 0 50 JJAA C[C@H](NCCCCCCCCN[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 35993566 JLFQNJBJUIANQS-BFHHXVSESA-N 468.638 4.963 0 50 JJAA COc1ccc(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC 95749249 MPPZZKBAHVJGRQ-QHCPKHFHSA-N 461.514 4.628 0 50 JJAA COc1cccc2c1O[C@]1(C(=O)Nc3ccc(Br)cc31)N1N=C(c3cccs3)C[C@@H]21 170619015 SBTPTZGQMNMZNB-HTAPYJJXSA-N 482.359 4.868 0 50 JJAA CCCCCCON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216045133 CSKLHTVQWNNLDU-VAXLJCBTSA-N 470.007 4.945 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221550142 TUYYPGHVGKIJBK-PIXQIBFHSA-N 495.362 4.512 0 50 JJAA Cc1nn(CCC(=O)O)c(C)c1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 409415529 NUGHFLUQPLPMMU-IBGZPJMESA-N 460.509 4.591 0 50 JJAA COc1ccc2c(Cc3ccccc3F)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 1569989180 WSIOACCDMOKVNM-UHFFFAOYSA-N 459.473 4.700 0 50 JJAA COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 1154832 HWLGLTNRHRRPOO-UHFFFAOYSA-N 450.438 4.767 0 50 JJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 1173812 KFXCIFBIVKCPHH-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 1196841 NNPZDQDMIXOBRD-UHFFFAOYSA-N 492.420 4.609 0 50 JJAA O[C@H](CNc1ccc(Cl)cc1)COc1ccc(OC[C@H](O)CNc2ccc(Cl)cc2)cc1 1227972 RYWBYGIRPWLDKS-FGZHOGPDSA-N 477.388 4.697 0 50 JJAA COc1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc1 1517214 HAKJYUZLYNGSCC-UHFFFAOYSA-N 450.804 4.600 0 50 JJAA CCOC(=O)c1sc(NC(=O)CSc2nccc(-c3cccs3)n2)c(C(=O)OCC)c1C 2805497 CFNMWTGYVNMZRB-UHFFFAOYSA-N 491.616 4.659 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 6491894 HUWIIPVNSGMESD-YBFXNURJSA-N 475.950 4.835 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2sc(C)nc2C)O3)c1 12041466 XAIOLTLEVJFIDR-QGZVFWFLSA-N 458.967 4.831 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cc2nc(-c3cccnc3)n(C)c12 12132087 RPVDCGKAPDIYQH-OAQYLSRUSA-N 497.599 4.630 0 50 JJAA CC1(C)[C@H]2CC=C(CCNC3CCN(c4ccc(C(=O)NCc5cccnc5)cc4)CC3)[C@@H]1C2 12218567 LGPVMEVEMQLJTM-IGKIAQTJSA-N 458.650 4.953 0 50 JJAA COc1cc2c(cc1NC(=O)CC13C[C@@H]4C[C@H](C1)CC(n1ncnn1)(C4)C3)oc1ccccc12 13958058 HIGKXIWKZVWDHU-PISAZTPISA-N 457.534 4.905 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccsc3)cnc2n1CC(C)C 14536610 LZRWMPFUGPIYAK-UHFFFAOYSA-N 452.536 4.998 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cc4ccccc4s3)cnc2n1C[C@@H]1CCCO1 14540993 GFWMVQGJHLUYKN-SFHVURJKSA-N 478.574 4.787 0 50 JJAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(-c4ccccc4)cc2)CC3)c1 14992504 SUOLYEGGMFNHSH-OAQYLSRUSA-N 481.600 4.503 0 50 JJAA COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2C)cc1 15799305 BOICXTVQWQFBSI-UHFFFAOYSA-N 458.543 4.718 0 50 JJAA CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1 16701305 HQOLEIBGTFRDKO-JJIBRWJFSA-N 493.629 4.978 0 50 JJAA COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1Br 19900186 HXRJWRCNWDXGRC-UHFFFAOYSA-N 454.206 4.538 0 50 JJAA CN(C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1 44460257 MARIUIDCPUZLKZ-FUKQBSRTSA-N 476.543 4.569 0 50 JJAA in-vitro COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N(C)[C@@H](C)c3nccs3)CC2)cc1 55569077 VPSHLYHUOQCNSS-NRFANRHFSA-N 492.689 4.715 0 50 JJAA CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1 144506658 LMRCQVHTZUUHFN-UHFFFAOYSA-N 482.491 4.530 0 50 JJAA in-vitro COc1cc2c(cc1OC)CN(C(=O)COc1ccc3occ(C(=O)c4ccccc4)c3c1)CC2 170622143 GCGBVNAUJGLHDX-UHFFFAOYSA-N 471.509 4.645 0 50 JJAA CCc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2Cl)cc1 239402522 QTJBTYXBPTWHGP-GBOSRWDWSA-N 460.961 4.560 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)ccc1O 253397695 BOWHZSBVAAWGTA-OAHLLOKOSA-N 464.857 4.974 0 50 JJAA biogenic CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@@]4(Br)C(=O)C[C@]32C)OCCO6)OCCO1 257349072 LGPAHKPSYJDVFT-YECMBSASSA-N 497.470 4.848 0 50 JJAA CSc1ccc(Oc2ccc(S(=O)(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc2)cc1 1474791859 OEWRARUSGQSVKD-XMMPIXPASA-N 454.617 4.878 0 50 JJAA CCC(CC)[C@H](CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](c2nc(C)c(C)s2)C1)OC 1727156962 DZHZNANKAZHVQE-HBMCJLEFSA-N 488.702 4.528 0 50 JJAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1Cc1cccc2c1oc1ccccc12 1857741621 GUWJQOOKLRPGCG-XZOQPEGZSA-N 497.595 4.556 0 50 JJAA O=C(NCc1ccc2c(c1)OCCO2)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302409 OXEOFEHHVCEILU-VWLOTQADSA-N 490.431 4.962 0 50 JJAA O=C(CN1CCN(c2c(Cl)cccc2Cl)CC1)N1CC=C(c2c[nH]c3ccccc23)CC1 1875345758 IGHAPOSMKYHFFE-UHFFFAOYSA-N 469.416 4.913 0 50 JJAA Cc1[nH]c2ccccc2c1[C@@H]1CCN(C(=O)C(=O)N2CC[C@@H](c3c(C)[nH]c4ccccc34)C2)C1 2325817144 SZSXGLXKPNCSKW-WOJBJXKFSA-N 454.574 4.598 0 50 JJAA CS(=O)(=O)N(C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)c1ccccc1 644754 IOSXEKSJXSXEQV-GOSISDBHSA-N 463.386 4.928 0 50 JJAA Cc1c(N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872941 ROLQYDIVDNBMTB-IBGZPJMESA-N 488.202 4.676 0 50 JJAA CCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(CC)cc4)c3c2=O)cc1 959713 JUJNHHJKUOPJMJ-UHFFFAOYSA-N 461.543 4.503 0 50 JJAA CCc1cc(Br)cc2c(C(=O)N3CCOCC3)cc(-c3ccc(OC)cc3)nc12 992731 CRSWKYJEQQRMPX-UHFFFAOYSA-N 455.352 4.708 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1 1094452 LAVICSDGLSPGAO-OAQYLSRUSA-N 473.392 4.806 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2OC)sc2c1CCCC2 1173595 YWGHJQHRQGMSHI-UHFFFAOYSA-N 497.436 4.702 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 1184583 PNJUEMNUCPSCAF-MRXNPFEDSA-N 497.231 4.770 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)c3cc(OC)ccc3OC)nnc2-c2cccnc2)cc1 1306374 SYMHMMUGGGTHJJ-UHFFFAOYSA-N 476.558 4.720 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(Br)c2)cc1 2837414 GFEUFLWGPBPGEZ-STZFKDTASA-N 451.320 4.867 0 50 JJAA COC(=O)c1cc(C)sc1NC(=S)Nc1c(F)c(F)c(Br)c(F)c1F 2855727 LPHJMDPHSMZRPU-UHFFFAOYSA-N 457.268 4.971 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 2857112 FHOWXGKZJJYQDI-UHFFFAOYSA-N 466.603 4.914 0 50 JJAA COc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2S(=O)(=O)c2ccc(C)cc2)cc1 2858794 WNCLXGCOAISOEW-UHFFFAOYSA-N 468.966 4.765 0 50 JJAA CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2963884 WIMYMORAUACAJY-FGEXJBCWSA-N 474.354 4.989 0 50 JJAA biogenic COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c(OC(=O)c2ccccc2)c1 9189853 MVHUPWDAOOTSLO-HSZRJFAPSA-N 474.513 4.629 0 50 JJAA Cc1ccc(C)c(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cc(C)ccc2C)c1 9287818 DXGOTMJGNRJQSY-UHFFFAOYSA-N 476.529 4.653 0 50 JJAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 12035344 KGEPATTWUTYPOL-UHFFFAOYSA-N 474.623 4.751 0 50 JJAA C[C@@H](CN1CCC(O)(c2ccc3oc(C(=O)N4CCSCC4)cc3c2)CC1)c1ccccc1 12213627 GMNDBCLNHDSZNI-FQEVSTJZSA-N 464.631 4.709 0 50 JJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1CC1(c2ccccc2)CCOCC1 12244935 VBSTUKQSXGCMGU-HSZRJFAPSA-N 460.540 4.925 0 50 JJAA COc1ccc(/C=C2\SC(=O)N(C[C@H](O)Cn3c4ccccc4c4ccccc43)C2=O)cc1 13562099 PGOFMMVZYQURJA-YNJLWJOVSA-N 458.539 4.901 0 50 JJAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCc1ccccc1 16361503 RSQUVWHKGRJAMK-AREMUKBSSA-N 471.557 4.609 0 50 JJAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)NCc2ccon2)C1 20351897 IHIFVKQTOQMOPP-QGZVFWFLSA-N 490.585 4.661 0 50 JJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Cl)cc1 22184832 JXLJKXVQFDEFQI-XQNSMLJCSA-N 478.932 4.935 0 50 JJAA COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1 55182797 KHLFNSSUBINTMF-HSZRJFAPSA-N 452.624 4.698 0 50 JJAA CCCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 138478406 NGTDSVJFIOHGJY-CPLUKWAASA-N 471.575 4.984 0 50 JJAA CC(C)(C)OC(=O)NCCC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 256001102 SETTXXCZEDLMRX-QGZVFWFLSA-N 468.550 4.673 0 50 JJAA CCc1nc(Cl)c(CC)c(=NC[C@H]2C[C@@H](C)N(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)[nH]1 1875337595 ANSIUUJGNRLCNK-HZHGMAACSA-N 459.078 4.932 0 50 JJAA CSC[C@@H](C)c1nc(-c2ccc(-n3nc(C)cc3C)cn2)nn1Cc1cc(F)cc(F)c1 1875348429 QFGXRKYVQJKYJZ-CQSZACIVSA-N 454.550 4.936 0 50 JJAA Cc1ccccc1O[C@@H](C)C(=O)N1CCN(C(=O)C(C)(C)c2csc(-c3cccs3)n2)CC1 2325829443 KGNBCVGYBAAYFQ-SFHVURJKSA-N 483.659 4.596 0 50 JJAA O=C(NCCCc1ccnc2ccccc12)[C@H]1CCCN1C(=O)Cc1ccc2ccccc2c1 2325875357 OODYFIGEBSOXLR-HHHXNRCGSA-N 451.570 4.671 0 50 JJAA COc1cc(NC(=O)[C@H](C)Oc2ccccc2)c(OC)cc1NC(=O)[C@H](C)Oc1ccccc1 671314 PTIDLWFSERJJNM-ROUUACIJSA-N 464.518 4.516 0 50 JJAA O=C(N/C(C(=O)N1CCOCC1)=C(\SCc1ccccc1)c1ccccc1)c1ccccc1 721722 GBDAAEIMKLZEIK-IZHYLOQSSA-N 458.583 4.577 0 50 JJAA CCc1ccccc1NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1166675 KJWPRODZZOCDCM-UHFFFAOYSA-N 487.419 4.841 0 50 JJAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 1213172 RYSLMKPAZFKHMZ-IFMALSPDSA-N 469.511 4.814 0 50 JJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)c1 1232960 LBTFEZLYPKLZIN-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 8407809 HAPUWEPEWAKNMY-VWLOTQADSA-N 458.514 4.516 0 50 JJAA O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O)N1CCCCCC1 8597673 IJHIDSBAVGZINW-UHFFFAOYSA-N 492.572 4.835 0 50 JJAA Cc1nc2ccc(S(=O)(=O)N(CC(=O)Nc3ccc(F)cc3)Cc3ccccc3)cc2s1 8604659 OGPHKFXBMDHCFQ-UHFFFAOYSA-N 469.563 4.573 0 50 JJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)c1 8606528 QNRHEUNOLIGNIL-UHFFFAOYSA-N 474.561 4.588 0 50 JJAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)Cc1nc(-c3ccccc3)cs1)C2 11999483 PAXFQKMBDRGOAX-ZBFHGGJFSA-N 482.631 4.655 0 50 JJAA Cc1cc(C)n(CCC(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)n1 12048664 LSWUXYDHLOPSDI-UHFFFAOYSA-N 489.551 4.638 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(Cc3cc(CN4CCCCC4)cs3)CC2)O1)c1ccccc1 12155516 JITGJNXTOBXEND-XMMPIXPASA-N 467.679 4.678 0 50 JJAA Cc1ccc([C@H]2Cc3c(C(=O)N(C)Cc4cnn(C)c4)c(=O)cc(C)n3-c3ccccc3S2)s1 12198777 JRCFDBCJJACEEJ-XMMPIXPASA-N 490.654 4.911 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 12468852 SCYPWAIDGDEJCR-KXBFYZLASA-N 460.412 4.533 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCCC(C)C)cnc2n1C[C@@H]1CCCO1 14531117 MIGIPBPWPPEARQ-FQEVSTJZSA-N 464.566 4.712 0 50 JJAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n3C[C@@H]2CCCO2)o1 14749700 PGIKKNYOKHTHSD-JXFKEZNVSA-N 482.581 4.754 0 50 JJAA Cc1nc(C(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)cs1 14992744 WXORCNMYWNDVMX-UHFFFAOYSA-N 488.613 4.761 0 50 JJAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@H](NCCC2=CCCCC2)C4)n1 15006902 DDSFZUHXLMWVTH-NRFANRHFSA-N 465.667 4.699 0 50 JJAA COc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)c(F)c1 15008200 OQYBVCKTOFTJOK-GCJKJVERSA-N 450.476 4.866 0 50 JJAA C[C@H](NC(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O)c1cccc2ccccc12 15069010 ZMBZNWRGVCHYRY-IBGZPJMESA-N 465.553 4.757 0 50 JJAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)(C)C)cc3)c2=O)=N1 16700439 FLNLPOCUQIDFAI-YJADQXIJSA-N 494.682 4.793 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1 19740210 SNOQQUKTUJJBPJ-MUUNZHRXSA-N 494.643 4.834 0 50 JJAA CN1C(=O)[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2F)N=C(c2ccccc2)c2ccccc21 169621125 SHQDPZXZYIWGOR-NRFANRHFSA-N 470.426 4.806 0 50 JJAA CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)csc1=NS(=O)(=O)c1ccccc1 245253832 GWURLYUCPNTSCB-UHFFFAOYSA-N 464.568 4.745 0 50 JJAA CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 1772820530 APPXQUDJLJXULP-UHFFFAOYSA-N 481.478 4.731 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@@H]3CCC[C@H]3c3ccccc3)cc2C1 1875322129 JCTIOUUKKHZATH-UNWVZKJWSA-N 450.583 4.921 0 50 JJAA Cc1ccccc1OCc1nc(-c2ccn(-c3ccccc3)n2)n(-c2nnc(-c3ccccc3)n2C)n1 2325874642 VMMYNYSGKCRPJY-UHFFFAOYSA-N 488.555 4.803 0 50 JJAA O=C(Nc1ccc(I)cc1)c1cc2cc(Cl)cc(Cl)c2oc1=O 1167162 XSWWLVKBGWIRMQ-UHFFFAOYSA-N 460.054 4.957 0 50 JJAA CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O 1176858 PAJREZPHYVTTNC-BOPFTXTBSA-N 462.321 4.632 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(O)c(OCC)c1 1459547 KHNGUHKDQRRKCY-UHFFFAOYSA-N 485.964 4.938 0 50 JJAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 2978521 QXHQEDQVXOPCAH-UHFFFAOYSA-N 479.341 4.556 0 50 JJAA O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)Nc1ccc(F)cc1F 8610946 HAYSWGBZVXUYOY-UHFFFAOYSA-N 478.886 4.970 0 50 JJAA CCn1cc(CN2CCC([C@H](Cc3ccccc3)N(CCOC)Cc3cccnc3)CC2)c(C)n1 11980467 GHZKXHNHMCUEJG-LJAQVGFWSA-N 475.681 4.578 0 50 JJAA C[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 12380817 CMXBNNZSOXLBAH-HXUWFJFHSA-N 496.604 4.875 0 50 JJAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 14995661 RQOMDMDKFZFAPG-QDPGVEIFSA-N 488.609 4.707 0 50 JJAA CCOc1ccccc1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 14997100 MPZMYNDFOUKFRJ-UHFFFAOYSA-N 473.617 4.918 0 50 JJAA O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 15069023 ULCIUFSQHFXSPH-UHFFFAOYSA-N 497.457 4.610 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@H](C)O)c4)cc3N2)cc1 101192134 KSSIZNGUZFKRCJ-YHJVDBJQSA-N 460.456 4.858 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@@H]12 247845274 CXWVTULAIIYZCI-PDKYLHCFSA-N 495.025 4.768 0 50 JJAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 299755033 AKCMCSIUQIGTCE-DEOSSOPVSA-N 496.554 4.925 0 50 JJAA Cc1c(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)sc2ncnc(NCc3ccco3)c12 299764081 KDVQXHFDCUYYBQ-UHFFFAOYSA-N 487.629 4.868 0 50 JJAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1cc(=O)oc3c(C)cc(C)cc13)=C2 824528243 ORBZVJVKFWNBFO-UHFFFAOYSA-N 484.346 4.896 0 50 JJAA biogenic COc1ccc(-n2nc(-c3cccc(-c4ccccc4)n3)nc2[C@@H]2CCc3ncnc(C)c3C2)cn1 1875349305 SVXGWZXMKPCDPT-HXUWFJFHSA-N 475.556 4.771 0 50 JJAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@H]3CCN(C(=O)c4cc(-c5ccccc5)co4)C3)C2)c1 1875360639 KDHLNJZFKCRVPP-RPWUZVMVSA-N 457.574 4.593 0 50 JJAA COc1ccc(CCNC(=O)c2c[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1Br 2325822863 SCTRNUYMJUOYNK-UHFFFAOYSA-N 468.273 4.839 0 50 JJAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cc(Cl)ccc1Cl 2054540 QQEWKBKXVAOIHY-UHFFFAOYSA-N 459.123 4.901 0 50 JJAA CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 2842003 BKCBALKPCGFSGA-NRFANRHFSA-N 489.594 4.530 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@@H](C)O)c4)c3N2)cc1OC 9780583 GXYUYUIGJVFVCE-LZHZSBQWSA-N 490.482 4.866 0 50 JJAA COc1cc(C)c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1C 11982900 OCVFUQPASIOYIO-HHHXNRCGSA-N 474.649 4.641 0 50 JJAA O=C(c1cn2ccccc2n1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 12151485 DWQCDDKDBXHFLR-DEOSSOPVSA-N 473.548 4.916 0 50 JJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cccc(F)c3)cnc2n1Cc1ccccc1 14542310 QLQBHBSHODTNDJ-UHFFFAOYSA-N 472.520 4.971 0 50 JJAA O=C(c1nn(Cc2ccccc2)c2c1CN(Cc1cnc(-c3ccccc3)s1)CC2)N1CCCC1 14732916 KXCAOFCLYZDWEX-UHFFFAOYSA-N 483.641 4.849 0 50 JJAA COCCN1C(=O)N(CC(C)C)C(=O)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14748260 NWRIBUOPHZAIJN-UHFFFAOYSA-N 474.001 4.501 0 50 JJAA O=C(c1cnn2cccnc12)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 15072012 PJFUUOLCPGGXJM-QHCPKHFHSA-N 453.546 4.702 0 50 JJAA COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)c(OC)c2)[C@H](c2ccccc2)S3)cc1 15230390 NJFQOORKSJOHHM-VWLOTQADSA-N 488.569 4.982 0 50 JJAA COc1ccccc1-c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1 20137503 YVVBLCDJOKMNTP-UHFFFAOYSA-N 453.542 4.898 0 50 JJAA CCC(=O)Nc1cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c2c(c1)nc(Cc1ccccc1)n2C 20455337 KYWNOEQCJVNYLY-XMMPIXPASA-N 495.505 4.941 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549617 JHEWYCSDCSUYTC-ZUVQJFRASA-N 495.362 4.512 0 50 JJAA BrC1(Br)[C@H]2[C@@H]3C=C[C@@H]4[C@@H]3[C@@H]([C@H]3[C@@H]4C3(Br)Br)[C@H]21 254493386 OSXFFQOPSRWACT-ZADHUOPOSA-N 473.828 4.512 0 50 JJAA C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O 1848443725 UIYLAWWWFYWOAN-QMPSRQLSSA-N 488.709 4.658 0 50 JJAA Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](NC(=O)c4c(F)ccc5occc45)[C@H]3C2)c2ncccc12 1875326464 CZQOIQGEWWIDHX-BUKVSMQUSA-N 457.505 4.709 0 50 JJAA CCOC(=O)[C@H](c1cc(Cl)cc(Cl)c1)N(CC)C(=O)CCCN1Cc2ccccc2C1=O 1875346663 KSDJUMQKUONQAH-QFIPXVFZSA-N 477.388 4.882 0 50 JJAA O=C(NCc1nc2c(s1)C[C@@H](c1ccccc1)CC2)c1ccc2c(c1)nc(O)n2CC1CC1 2325875161 ISWVGKJWOJZPFW-SFHVURJKSA-N 458.587 4.811 0 50 JJAA Cc1nn(Cc2ccc(C(=O)Nc3ccccc3I)o2)c(C)c1Cl 685975 JSJRKOAXMZIFAX-UHFFFAOYSA-N 455.683 4.652 0 50 JJAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OC 1011111 ADTBMYTZFVOTJJ-SXGWCWSVSA-N 452.301 4.842 0 50 JJAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 1057913 WSAWWPOMZQABPT-UHFFFAOYSA-N 483.977 4.629 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 1111423 MKVJVBQNQZFKQG-MRXNPFEDSA-N 469.636 4.550 0 50 JJAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 1464489 OHNOHZYIEIIUNQ-VBQJREDUSA-N 467.658 4.751 0 50 JJAA O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 2539225 HJJURMMMGPQIQP-DEOSSOPVSA-N 459.498 4.502 0 50 JJAA COc1ccc([C@]2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1 4214281 QAKVGHCHHKKDBQ-PMERELPUSA-N 483.612 4.760 0 50 JJAA in-man CCC[C@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CCc2ccccn2)C1=O 14883904 CZRASEQMPRBNEZ-RUZDIDTESA-N 488.554 4.646 0 50 JJAA COC(=O)c1sc2nc(CN(C)CCOc3ccc(C)cc3)ccc2c1NC(=O)C1CCC1 14977094 CXWMUQGKJVBEEZ-UHFFFAOYSA-N 467.591 4.641 0 50 JJAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 19758808 JTPFCOZPUOTQIG-UHFFFAOYSA-N 491.638 4.661 0 50 JJAA CCOC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)sc(Br)c1-c1ccc(C)cc1 19902688 RZKYKJVYUKMBRE-GJZGRUSLSA-N 495.439 4.710 0 50 JJAA C1=C[C@@H]([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21 169838448 JGAPPOMGTQXRDF-UHFFFAOYSA-N 465.184 4.507 0 50 JJAA Cc1cccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4cccs4)[C@@H]3C2=O)c1C 245312610 WHVXSAOYVVBRFH-OLKYXYMISA-N 454.551 4.763 0 50 JJAA CC1CCN(CCCCNC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2cccc(Cl)c2)CC1 247858713 YVCZKNXALSLEIQ-ZTCOLXNVSA-N 460.062 4.742 0 50 JJAA CC(=O)NC[C@H](C)CCc1nnc2c(c1C)[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C2 248187813 INSJZTZMBXGLBZ-FXCJWWIPSA-N 465.682 4.827 0 50 JJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1c[nH]nc1-c1ccccc1 299770755 RABYDFIYFFZOEC-MUUNZHRXSA-N 452.558 4.518 0 50 JJAA Cc1noc2nc(-c3ccco3)cc(C(=O)N[C@@H]3CC4(CCN(C)CC4)Oc4ccccc43)c12 1875254121 XOJKEYDOCPBUHG-HXUWFJFHSA-N 458.518 4.509 0 50 JJAA COc1cccc(O)c1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccc1Br 1875306996 SUDGVJJZMIVLFF-FQEVSTJZSA-N 462.365 4.573 0 50 JJAA Cc1ccccc1OCc1nc([C@@H](Cc2ccccc2)n2nnnc2C)n(-c2cccc(Cl)c2)n1 1875348268 LBBICPSNEJRLEP-HSZRJFAPSA-N 485.979 4.935 0 50 JJAA COC[C@H](NC(=O)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1)c1ccccc1 2325861980 DZYPYIWMISRKGN-MHZLTWQESA-N 463.541 4.659 0 50 JJAA O=C(COc1cccc2ccccc12)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 731963 VERWNXWMHKELMM-SFHVURJKSA-N 464.587 4.706 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccc(F)cc3)n2)cc1OC 919868 KYKDTTJHALDPOK-UHFFFAOYSA-N 481.471 4.727 0 50 JJAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 1117574 ORVYTTDOHSVGOK-UHFFFAOYSA-N 470.419 4.818 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(NC(=O)c2ccccc2)c1C(=O)OCC 1226774 HYTMKCYUFHANNW-UHFFFAOYSA-N 466.515 4.606 0 50 JJAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 1926028 UBMGHPLYDJMOHP-UHFFFAOYSA-N 482.161 4.825 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2946049 UCEBOLDMYGLRTC-RCCKNPSSSA-N 463.511 4.506 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)Cc1ccc(Cl)cc1 3016915 DIAAMLRAYBUTIE-UHFFFAOYSA-N 461.008 4.892 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cn1 3470782 MWOACFOZGFNQDQ-UHFFFAOYSA-N 480.771 4.859 0 50 JJAA O=C(CN1C(=O)S/C(=C\c2ccc(Br)cc2)C1=O)NC12CC3CC(CC(C3)C1)C2 4426407 JRYQWAUCENFTNY-LSCVHKIXSA-N 475.408 4.570 0 50 JJAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(Cc4cnc(-c5ccccc5)s4)CC3)O2)cs1 11786913 IZLLXGLSARMFAE-LJQANCHMSA-N 468.648 4.519 0 50 JJAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12159279 RBHDKKTUBGCCFE-NDEPHWFRSA-N 487.644 4.782 0 50 JJAA CCc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)cc1 14994915 GZNWPXWNZJQJEC-UHFFFAOYSA-N 457.549 4.507 0 50 JJAA COc1ccc(CCN2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 15320054 JLGXJGWIDLRPEK-QHCPKHFHSA-N 495.938 4.896 0 50 JJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)cc1 19912402 UAKZPAZPRHJFQO-ZDUSSCGKSA-N 485.618 4.763 0 50 JJAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 20568797 DMUZECHGHRYDBY-NSHDSACASA-N 459.440 4.941 0 50 JJAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 143603806 BLTQNZDLBFLECQ-BHDDXSALSA-N 468.431 4.765 0 50 JJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1c[nH]nc1-c1ccccc1 299770759 RABYDFIYFFZOEC-NDEPHWFRSA-N 452.558 4.518 0 50 JJAA O=C(NCc1cn(C(F)F)c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 1875279402 ANOWMZGZFXVGQC-QHCPKHFHSA-N 476.527 4.763 0 50 JJAA COC(=O)c1cc(-c2csc(NC(=O)c3c[nH]c4ccc(Oc5ccccc5)cc4c3=O)n2)c[nH]1 2325770828 JSZPSJRIPAEVBB-UHFFFAOYSA-N 486.509 4.811 0 50 JJAA Cc1cncc(CC(=O)N2CC[C@@H]([C@@H]3CCCN(C(=O)c4ccc5cc(C)ccc5c4)C3)C2)c1 2325817901 CMWAVICEZWBAMV-KAYWLYCHSA-N 455.602 4.795 0 50 JJAA Cc1sc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccccc3)c(=O)c2c1C 628755 ZDCSQHDBRHZOBP-UHFFFAOYSA-N 465.556 4.524 0 50 JJAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cccc(OC)c1OC 649018 BCSYOQIBUSVMMC-UHFFFAOYSA-N 471.531 4.879 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(C)=O)c4)c3n2)cc1OC 845005 XBLMWYDCLRCXKN-UHFFFAOYSA-N 484.434 4.887 0 50 JJAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1 1144754 BQNXDSUOIVTJTR-ZDUSSCGKSA-N 478.405 4.827 0 50 JJAA COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1OC 1259846 IKTAJQWOPQJEPJ-UHFFFAOYSA-N 466.950 4.975 0 50 JJAA Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1 2146221 IASMHULRBQMJIC-UHFFFAOYSA-N 460.437 4.743 0 50 JJAA CCn1cc(CN(C)C(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)cn1 2743844 YDGARXZILONMAG-UHFFFAOYSA-N 456.472 4.521 0 50 JJAA COC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc(Br)c1-c1ccccc1 8432661 BTWYVEBZALNBPO-UHFFFAOYSA-N 451.386 4.635 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)CC3CCCC3)CC2)N(C)C(=O)c2cccnc2)c1 12184884 PNWFNVCWXOTPJR-AREMUKBSSA-N 463.622 4.592 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2Cl)cc1 14154676 QIDWOSHZHLIGDN-UHFFFAOYSA-N 487.984 4.551 0 50 JJAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CCC2 20058016 SSBJRDQYNSSSMB-UHFFFAOYSA-N 459.615 4.756 0 50 JJAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N[C@@H]1COc2ccc(Cl)cc21 45068268 CURFSBHRPPZBRO-MRXNPFEDSA-N 479.389 4.526 0 50 JJAA O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C1C2C2C1[C@@]1(Cl)C(=O)[C@@]2(Cl)C(Cl)=C1Cl 103833995 JROYTQJGSGXBTC-XSBDQSCESA-N 487.808 4.946 0 50 JJAA O=C(c1nn(-c2ccc(Cl)c(F)c2)c2c1CCC2)N1CCC(n2c(O)nc3ccccc32)CC1 1875279431 FFQWDEBMSKLNJH-UHFFFAOYSA-N 479.943 4.686 0 50 JJAA C[C@@H]1CC(C(=O)N2CCC3(CC2)CCN(c2nccc4c2C(=O)OC4(C)C)CC3)C[C@@H](C)C1 1875338438 YEMOKVYWXDAXOG-OALUTQOASA-N 453.627 4.768 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(Oc2ccccc2)c1 755023 WJCMIOFOLWCMER-UHFFFAOYSA-N 451.529 4.989 0 50 JJAA Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(C)c1Cl 935633 MODPUOQDWPSKGD-MRXNPFEDSA-N 477.970 4.768 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1cc(Cl)c(Cl)cc1Cl 1116530 LLHBWSUQMHIHGX-UHFFFAOYSA-N 486.602 4.814 0 50 JJAA COc1cccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 1118865 JWAVBQHRWTUAQE-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1129604 ROQGLNHAISIUTN-UHFFFAOYSA-N 472.994 4.657 0 50 JJAA COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1[C@@H](C(=O)OC)CC2 1773513 SNYKDTAMQVRXDX-KRWDZBQOSA-N 473.591 4.833 0 50 JJAA CCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 1793851 ZKWIDXZVHLDPDA-UHFFFAOYSA-N 460.599 4.982 0 50 JJAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccccc2F)cc1 2988798 HRMNUILYQBBHRE-UHFFFAOYSA-N 486.634 4.687 0 50 JJAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 4163750 RCVLCXATELFIOA-FIKGOQFSSA-N 454.876 4.741 0 50 JJAA CCc1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)CC1 8603256 OFGAFHUDIMBKAT-UHFFFAOYSA-N 465.619 4.689 0 50 JJAA Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C[S@@](=O)Cc4cccc(Cl)c4)o3)CC2)c1 9115875 YHFBWAMVMYLKSN-JGCGQSQUSA-N 471.022 4.961 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1 9355119 KIACHELTVFZNRY-UHFFFAOYSA-N 464.791 4.804 0 50 JJAA O=C1CC[C@H](N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CCN1Cc1ccc(F)cc1F 12099575 MIXZZDITBGTGMC-NRFANRHFSA-N 482.493 4.848 0 50 JJAA Cc1csc(SCC(=O)N2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)n1 12152627 OWKVQPZAJVYABW-GOSISDBHSA-N 471.677 4.736 0 50 JJAA COc1ccc(OC)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)c1 12166262 QNWUCMVBWGQJNV-OAQYLSRUSA-N 462.512 4.641 0 50 JJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N(C)Cc2nc(-c3ccccc3)cs2)c1=O 12282928 RFFHLFCJVLQCEC-UHFFFAOYSA-N 492.645 4.841 0 50 JJAA CCC(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2Cl)CC1 13946318 ZODNYVJZKARGAZ-UHFFFAOYSA-N 452.407 4.783 0 50 JJAA Cc1ccc2[nH]cc(CCNC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2c1 13961376 CMFBRDZPQNGTGT-UHFFFAOYSA-N 453.424 4.770 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(CC(C)(C)C)CC2 14537355 PNXKXDJCJSWNLY-UHFFFAOYSA-N 451.611 4.521 0 50 JJAA COc1ccc(CN(C(=O)CN2C[C@H](c3ccccc3)CC2=O)C2CCCC2)cc1OC(C)C 14988857 WVYITECESZMXFZ-HSZRJFAPSA-N 464.606 4.770 0 50 JJAA C[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1C 15001343 MFAPRDBSWRWQBP-CYBMUJFWSA-N 468.476 4.635 0 50 JJAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 16447531 NYMDSJGYNCQBTE-UHFFFAOYSA-N 472.950 4.512 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 16447905 ZTBWMXOBKRKIQI-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 63298464 GKHIVNAUVKXIIY-UHFFFAOYSA-N 452.518 4.820 0 50 JJAA in-vitro CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 101398633 HYPKAIDGEUIXKD-SAKMYQHLSA-N 457.548 4.676 0 50 JJAA O=C(Nc1ccc(-c2ncc3n2CCCC3)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 195583477 CIBQLOPMAVHUPN-UHFFFAOYSA-N 497.580 4.700 0 50 JJAA C=CC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3OC)nn2-c2ccc(C)cc2)cc1 195709794 IDTDNJIWCBRALV-UHFFFAOYSA-N 466.541 4.911 0 50 JJAA O=C(N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1)c1ccc(N2CCCCS2(=O)=O)cc1Cl 253413174 UAZPXNMSNMBTIO-QHCPKHFHSA-N 495.004 4.666 0 50 JJAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)N2c3ccccc3N(C)CC2(C)C)c1 1875345569 BUECSGMDLIUMIG-GOSISDBHSA-N 493.604 4.841 0 50 JJAA O=C(COCC(=O)N[C@@H](c1cccnc1)C1CCCCC1)N[C@H](c1cccnc1)C1CCCCC1 2325712828 YHXWDMONTVSKLC-HNRBIFIRSA-N 478.637 4.669 0 50 JJAA CCOc1cc(C2C(C(=O)OC)=CN(C3CCCCC3)C=C2C(=O)OC)ccc1OC(C)C 1065103 XIINEGZZXADKGX-UHFFFAOYSA-N 457.567 4.718 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccccc2)cc1 1138068 ONWTZQNKUICCAW-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CC[C@@H](C)C2 1772343 OZIOJADAAJOQIG-LLVKDONJSA-N 472.617 4.648 0 50 JJAA CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 2836875 HZLCOLYYBGZAIR-UHFFFAOYSA-N 475.703 4.925 0 50 JJAA CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 2842007 IWSREZAEXSOUEM-UHFFFAOYSA-N 478.405 4.574 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)ccc1Cl 2850844 WHHOHIBNEAYGAC-UHFFFAOYSA-N 472.950 4.512 0 50 JJAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 8680366 CZVHUYZQVDZEOU-MRXNPFEDSA-N 464.356 4.711 0 50 JJAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(Cc1cccc3nccnc13)CC2 11788240 ULNANHROBZHTKB-FQEVSTJZSA-N 454.496 4.567 0 50 JJAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1 12845398 QJZRPUIHPCAHKE-UHFFFAOYSA-N 452.436 4.622 0 50 JJAA Cc1ccc(CNc2cc(C(=O)N[C@@H](C)c3ccccc3)cc(S(=O)(=O)NC(C)C)c2)cc1 14532264 GABVZAYPOBYNDA-FQEVSTJZSA-N 465.619 4.785 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1 14537536 RPZHNOPVRIDJRA-FQEVSTJZSA-N 490.604 4.785 0 50 JJAA O=C1N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(F)c(F)c3)CC2)C(=O)N1C1CCCC1 14878686 XXLKDWPTIYCLTG-HHHXNRCGSA-N 485.550 4.792 0 50 JJAA COc1ccccc1[C@H]1CN(CC(=O)N[C@@H](CCn2ccnc2)c2ccccc2)Cc2ccccc2O1 15067333 BXQJVHWWXBQJOX-LITSAYRRSA-N 496.611 4.775 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(C)cc2)C4)c1 15067373 JZSGZAZNJHSJMS-OAQYLSRUSA-N 459.615 4.665 0 50 JJAA CC(C)(C)CC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 25578441 LGZPSGRGDXPYMS-GFCCVEGCSA-N 475.667 4.984 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1 100574377 ZUFBABYGWRLRJQ-MSOLQXFVSA-N 459.727 4.724 0 50 JJAA C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)N(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 239275031 BCNNVNKNYBIKKF-ZYRMUBPZSA-N 473.038 4.745 0 50 JJAA O=C(c1cccc(Cn2cccn2)c1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 299758379 MGULGVHHRMRELN-VWLOTQADSA-N 482.584 4.584 0 50 JJAA Cc1cc(=O)c(C(=O)N2CC[C@@H](N(C)C)C2)c2n1-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 299782111 XXMSNVHGOYAGTN-CJAUYULYSA-N 495.595 4.590 0 50 JJAA O=C(N[C@H]1CCCc2c1[nH]c1ccccc21)c1ccc(N2CCCCS2(=O)=O)cc1Cl 409413982 HSPNAPYEXLUZFG-NRFANRHFSA-N 457.983 4.559 0 50 JJAA NC(=O)[C@H](OC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1ccc(F)cc1 821714083 GDKHSGPIEUYYPS-JOCHJYFZSA-N 483.952 4.739 0 50 JJAA CCSCc1nnc2sc(COc3c(C)cc(Br)cc3Br)nn12 1776111080 UUIPLXURGGTXKE-UHFFFAOYSA-N 478.235 4.851 0 50 JJAA FC1(F)CN(Cc2ccccc2)CCN(c2nc3ccccc3c(=NCc3ccccc3)[nH]2)C1 2325866186 CPEQPKMDADTNAI-UHFFFAOYSA-N 459.544 4.621 0 50 JJAA C[C@@H]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1 949348 ZZWYKKIYVMXZOO-MRXNPFEDSA-N 467.616 4.662 0 50 JJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 1174038 MGWDOTMFOZOCIE-UHFFFAOYSA-N 452.429 4.679 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@@H](C)c4ccc(OC)c(OC)c4)c3n2)cc1 2363593 AZTZPGXGDJVPQG-AWEZNQCLSA-N 482.487 4.851 0 50 JJAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(CCCc3ccccc3)CC2)[C@H]1O 11841087 JSSKWBUDIXXOQV-IZLXSDGUSA-N 470.613 4.507 0 50 JJAA O=C([C@H]1CC12CCN(Cc1nc3ccccc3s1)CC2)N1CCN(C/C=C/c2ccccc2)CC1 12027392 XMXCDLUUZSMQMF-CCWPHWCFSA-N 486.685 4.756 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12151074 MRNGFRSEWTWCCB-QHCPKHFHSA-N 494.636 4.725 0 50 JJAA Cc1cc(C(=O)N2c3cc(C)nn3[C@@H](C(F)F)C[C@H]2C)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641342 IHZXLVNBVWPRCS-CZUORRHYSA-N 481.459 4.677 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(OC)cc3)cc12 14535663 BJVGMLLVHNGVON-LAUBAEHRSA-N 494.592 4.607 0 50 JJAA O=C(N[C@@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 14959283 YMUYGRBBEDYUOP-FQEVSTJZSA-N 459.308 4.981 0 50 JJAA in-vitro Cc1c(C(=O)N2CCC(N3CCC[C@H](CO)C3)CC2)sc2ncnc(NCCC3=CCCCC3)c12 14994631 MTQKULWDILWVFL-NRFANRHFSA-N 497.709 4.611 0 50 JJAA COc1cc(C)c(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)cc1C 15069378 HCMQQRJEHBMKGE-UHFFFAOYSA-N 487.575 4.570 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1nc(C(C)C)cs1)CC2 55042655 MWASKZPALOKNOD-RPWUZVMVSA-N 465.619 4.893 0 50 JJAA CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 253414890 YYQFMJYNGQCXMA-GOTSBHOMSA-N 458.562 4.690 0 50 JJAA biogenic CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857783243 BZICLXJIEFAWGG-SBUREZEXSA-N 480.561 4.625 0 50 JJAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C(N)=O)CC2)CC[C@@H](C(C)(C)C)C3)cc1 896660 DVQPGDFEJHFGID-LJQANCHMSA-N 481.662 4.797 0 50 JJAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n2C)cc1 1123348 IMFPSCTVAWAXGG-UHFFFAOYSA-N 454.555 4.987 0 50 JJAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)Nc3c(C)cccc3C)c(C)c2oc1=O 2858610 NUKKAVDAMPBORT-UHFFFAOYSA-N 451.519 4.540 0 50 JJAA O=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)[C@H]1COc2ccccc2O1 11786617 NBYSJBQNMPWCBM-JOCHJYFZSA-N 482.581 4.535 0 50 JJAA Cc1c(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cnn1C 14986770 KFYOOYCRSNXWMU-QHCPKHFHSA-N 455.002 4.570 0 50 JJAA CCOc1cc(CN2CCC([C@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)ccc1O 14998518 PTUZSRCXIOJMIU-MHZLTWQESA-N 494.655 4.927 0 50 JJAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccccn3)CC2)c1)Cc1cccc2ccccc12 14999029 RDZOSKMDJYNNEO-UHFFFAOYSA-N 494.639 4.704 0 50 JJAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc2c1CCCCCC2 20168468 VVIFSRXFZWWRSJ-UHFFFAOYSA-N 473.664 4.808 0 50 JJAA Cc1ccc2c(CN3CCN(C(=O)c4cc(-c5ccco5)nc5ccccc45)CC3)cc(=O)oc2c1 20353527 DYTQRFJEUNJYEG-UHFFFAOYSA-N 479.536 4.868 0 50 JJAA CC1(C)SC(=S)N(Cc2c(F)cccc2F)[C@@H]1n1oc(=O)n(-c2ccc3ccccc3c2)c1=O 22203726 RYKXTKBSUQFRHD-HXUWFJFHSA-N 499.564 4.835 0 50 JJAA Cc1ccc(C2=CCN(C(=O)Nc3ccc(S(=O)(=O)NC4=NCCCCC4)cc3)CC2)cc1 915328162 YMUBHCTZFIZMTK-UHFFFAOYSA-N 466.607 4.567 0 50 JJAA CCN(CC(F)(F)F)C(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 1875343163 FDUUSTWFZMWPOE-IFMALSPDSA-N 464.484 4.599 0 50 JJAA O=C(NC[C@]1(Cc2ccccc2)C=CCCC1)C(=O)Nc1c(F)ccc(Br)c1F 1875379349 QUUUPUBJQMMUOA-JOCHJYFZSA-N 463.322 4.751 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccccc1C(F)(F)F 667645 RBDPZORXMRGKCC-UHFFFAOYSA-N 490.931 4.987 0 50 JJAA COC(=O)CSc1ccc([C@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1C 853674 OKJQOPNYMITUFC-KRWDZBQOSA-N 482.838 4.650 0 50 JJAA Cc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 2982181 RCJOGQHAVIDBMU-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C(C)C)cc2)CC3)o1 12244228 UIJARWJGDONLCU-XMMPIXPASA-N 493.652 4.716 0 50 JJAA CCOC(=O)C1CCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1 12594293 BPFBPYLSLUCLBJ-UHFFFAOYSA-N 451.542 4.771 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1CCc1ccc(OC)cc1 14543095 KMXKXGNCHXSACP-UHFFFAOYSA-N 464.566 4.777 0 50 JJAA O=C(c1ccc2cc[nH]c2c1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14742712 VSDXALMIFRMQNX-UHFFFAOYSA-N 498.602 4.820 0 50 JJAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCC1=CC[C@H]3C[C@@H]1C3(C)C)C2 299797634 OJPHODLARXIJIK-RYRKJORJSA-N 467.591 4.541 0 50 JJAA O=C(Nc1cccc(-c2nc(-c3cc4cc(Br)ccc4[nH]3)no2)c1)[C@@H]1CCCO1 2325776628 DACKJAZXRBAUCY-SFHVURJKSA-N 453.296 4.765 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 1150437 QBXVXJRWQKKVND-UHFFFAOYSA-N 480.920 4.851 0 50 JJAA CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)n1C 2841103 XHSLLZUKSKOFMN-ZDUSSCGKSA-N 492.432 4.906 0 50 JJAA CSCC[C@H](C(=O)Nc1ccc(C)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396925 CNHAIQUTNXJREZ-YKFYJDGLSA-N 496.632 4.947 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)c2c(c1)ncn2CCc1ccccc1 11784859 WLIZHQZVTPAIBO-SANMLTNESA-N 497.599 4.626 0 50 JJAA COc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c(F)c1 12026576 KLPUBMFRKWLBCU-UHFFFAOYSA-N 477.580 4.667 0 50 JJAA CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC(c4nc5ccccc5o4)CC3)nc(C)c2c1 12078048 HHZYEWGZJNFSNT-XMMPIXPASA-N 485.588 4.853 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@@H](NCCc1c[nH]c2ccccc12)CC3 12217200 HSAZDTGNMLDKSP-FQEVSTJZSA-N 472.589 4.816 0 50 JJAA O=C(Nc1ccc(N2CCC(NCc3csc(-c4cccs4)n3)CC2)cc1)c1cnccn1 12470220 QYJQCBGJNLCZAR-UHFFFAOYSA-N 476.631 4.673 0 50 JJAA CCOc1cc(/C=C2\Sc3nnc(C(F)(F)Cl)n3N=C2C)c(Br)cc1O 20608343 AGBZUNZECVBMMP-XGICHPGQSA-N 465.707 4.804 0 50 JJAA Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1 68206341 WWOXKWLDMLMYQY-UHFFFAOYSA-N 489.482 4.910 0 50 JJAA in-vitro O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239105297 IERSZMVRBVXEEG-ODQOONNBSA-N 459.373 4.544 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239212558 SXZZYMJQKIWREB-VCENLASZSA-N 481.379 4.596 0 50 JJAA Cc1cnc2c(C(=O)N(Cc3ccccc3)C[C@H](O)c3cccc(OCc4ccccc4)c3)ncn2c1 1875268392 WVSXMWRGQFVMTB-MHZLTWQESA-N 492.579 4.993 0 50 JJAA Cc1cccc(Cn2c(=O)oc3cc(NC(=O)[C@@H](N)c4ccc(C(F)(F)F)cc4)ccc32)c1 1875345416 ZZCMEAILHLUNCK-NRFANRHFSA-N 455.436 4.609 0 50 JJAA O=C(COC(=O)Cc1ccc(NC(=O)C2CC2)cc1)N[C@H](c1ccccc1)c1cccc(Cl)c1 1875347292 SPHDZZSJEYPJOL-AREMUKBSSA-N 476.960 4.680 0 50 JJAA CC(C)Cc1ccc2cc(C(=O)N[C@H]3CCCN(c4ccc(OC(F)F)cc4)C3=O)[nH]c2c1 1875361196 PXUYHSWKGKMPJY-FQEVSTJZSA-N 455.505 4.893 0 50 JJAA CCOc1cc2c(cc1NC(=O)c1ccccc1Cn1cc([C@@](C)(O)c3ccccc3)nn1)O[C@H](C)C2 2325852753 RFGKTNITZAOJSF-XBBWARJSSA-N 498.583 4.557 0 50 JJAA CC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1c(F)ccc(C)c1F)c1cccc(Br)c1 2325862181 LWIQSZZFYIMEBM-XLIONFOSSA-N 451.311 4.577 0 50 JJAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)c1 681216 BLQMCHREBYDHMJ-UHFFFAOYSA-N 481.965 4.608 0 50 JJAA Cc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3cccc(C)c3)C2=O)cc1 1003130 LQXKKQHDJNENOJ-DEOSSOPVSA-N 457.599 4.877 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(C)cc4)cc3n2)cc1OC 1203993 HXIJCRGVOVEXCZ-UHFFFAOYSA-N 456.424 4.993 0 50 JJAA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 2812987 CQGJHQOMUWCZRW-DEOSSOPVSA-N 497.332 4.607 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(Cl)cc2)cc1 2985524 CMWWQGZCAXZAMQ-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 8591645 VFUDNNRBROWFRV-XMMPIXPASA-N 475.520 4.981 0 50 JJAA O=C(Cc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 10058923 AGLIEZWIVRHTSW-UHFFFAOYSA-N 451.929 4.623 0 50 JJAA O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCOc2ccc(CN3CCC[C@H](CO)C3)cc2C1 12055778 NWYMWAPPQFUJMA-QFIPXVFZSA-N 474.576 4.732 0 50 JJAA CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C(=O)N(Cc3ccccn3)C(=O)N4CCc3ccccc3)[C@@H]1C2 14534021 HDAJVULVPNEZHD-BDYUSTAISA-N 498.671 4.916 0 50 JJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cc4ccccc4o2)CC3)cc1 14744230 YLHLDPLVKQCWRS-UHFFFAOYSA-N 489.616 4.939 0 50 JJAA CN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14883519 NCJOUGXJPWXPHE-IADCTJSHSA-N 470.544 4.525 0 50 JJAA CCc1ccc(CN(C)C(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)nc1 14883523 ZVMKMOQJLMNUNE-UHFFFAOYSA-N 467.573 4.592 0 50 JJAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c1 230008247 HNZPIYWRPAOGKF-YTFSRNRJSA-N 491.341 4.703 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]54)[C@@H]23)cc1 245238175 FGNDIEBTCXFVEE-UNTSUZMJSA-N 488.634 4.731 0 50 JJAA C[C@H](c1nc([C@@H]2CCOc3ccccc32)nn1-c1cncc(Br)c1)n1cc(Cl)cn1 1875349483 ZBHHOXPGNFJEHW-FZKQIMNGSA-N 485.773 4.798 0 50 JJAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(CCN1CCc3[nH]c4ccc(F)cc4c(=O)c3C1)C2 1875352824 QRHWOGRJWBPFLQ-OALUTQOASA-N 455.574 4.594 0 50 JJAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1Cl 866179 HIFSJCRZQPZIRZ-UHFFFAOYSA-N 485.993 4.875 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 866625 DTFCZBSRKTXCRW-YCIYHOANSA-N 491.328 4.862 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc3ccc4ccccc4n23)sc2c1CCCC2 1129029 QSLNZIVSKYAGPM-UHFFFAOYSA-N 466.588 4.730 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccc(C)cc2)cc1 1150927 WZGUETSYYHCWMY-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1170883 JFAJNSPRATXRRJ-QGZVFWFLSA-N 460.814 4.806 0 50 JJAA COc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 1219348 RFRMDWVZKXMMOB-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1Cl 2147556 HUJYRPNJTUBLPY-UHFFFAOYSA-N 459.123 4.901 0 50 JJAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)cc1)c1ccccc1 2837116 JWQZWQZNAFNDKG-MRXNPFEDSA-N 489.391 4.506 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=S)Nc2nc3c(s2)C[C@@H](C)CC3)c(C(=O)OC)c1C 2858858 BUYHDFLFZPIRRW-NSHDSACASA-N 480.681 4.715 0 50 JJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 2990767 AIOJNVIHNMJQMV-VAWYXSNFSA-N 492.528 4.634 0 50 JJAA O=C(Nc1ccc(Cc2ccncc2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 6143301 JIVUSPSQMAIQIU-AREMUKBSSA-N 471.582 4.617 0 50 JJAA Cc1cccc(-c2nc3cc4c(cc3cc2CN(CCN(C)C)C(=O)[C@H]2CCCO2)CCC4)c1 11785978 QHIAQWFISKXIJJ-HHHXNRCGSA-N 457.618 4.768 0 50 JJAA COc1cc(CN(C(=O)c2cccc(F)c2)C2CCCC2)cc(OC)c1OC[C@@H]1CCCO1 12054971 ZUDPOQLQZFQVBQ-QFIPXVFZSA-N 457.542 4.986 0 50 JJAA O=C(NC[C@@H]1Cc2cc(-c3cncnc3)ccc2O1)c1cccc2c1C(=O)c1cc(Cl)ccc1-2 12149963 SRUUGUFNAPZJFB-IBGZPJMESA-N 467.912 4.742 0 50 JJAA CC(=O)Nc1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)cc2ncn(CCc3ccccn3)c12 12191514 WHLMHRUFOVQMIE-UHFFFAOYSA-N 494.555 4.560 0 50 JJAA C[C@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 12197712 JHLHOEYAWHPSSC-RUZDIDTESA-N 451.567 4.763 0 50 JJAA O=C1N[C@H](CC(=O)N2CCC(n3c(COc4ccccc4)nc4ccccc43)CC2)c2ccccc21 12242279 RIHVSPSDKXWTNZ-RUZDIDTESA-N 480.568 4.654 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccccc1S[C@H](c1ccc(F)cc1F)C2 14951865 ALCMPWUESGRRRB-XDHUDOTRSA-N 482.552 4.675 0 50 JJAA C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 15068222 PCDGJUJEGRNVTE-HEHNFIMWSA-N 469.560 4.847 0 50 JJAA CC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NC2CCCCC2)C(=O)OC1(C)C 36037814 SEWAQZYWHPLUEA-IPMKNSEASA-N 464.400 4.675 0 50 JJAA c1ccc(CC2CCN(Cc3nnc4cc(-c5nc(-c6ccccc6)no5)ccn34)CC2)cc1 169777120 VXFSQEYRDMHDGI-UHFFFAOYSA-N 450.546 4.901 0 50 JJAA Cc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nn32)cc1 248068179 GJFXGDYIUYRCHK-YSFYHYPLSA-N 473.964 4.842 0 50 JJAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccccc3)no2)cc1OCC1(C)COC1 299787906 YTWUVGXMIQJGJP-JOCHJYFZSA-N 492.572 4.587 0 50 JJAA CN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3nc2O)CC1 299788089 WIUOGRVLPJBHSO-MUUNZHRXSA-N 487.644 4.649 0 50 JJAA C[C@H](CCC(=O)NC[C@@H]1CCCO1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525685 WPOPXDVTRVDMCA-YASBSIAKSA-N 475.714 4.689 0 50 JJAA O=C(Nc1ccc(CC[C@@H](O)c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1875312403 AWOILUIYSIDLPM-AREMUKBSSA-N 478.614 4.780 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccccc2)cc1Cl 1138761 GGMCQQVMJTZACY-UHFFFAOYSA-N 477.007 4.905 0 50 JJAA CC(=O)Oc1cc(C(=O)Nc2cc(Cl)ccc2O)cc(C(=O)Nc2cc(Cl)ccc2O)c1 1175375 ZBOWBKNHDUXZNN-UHFFFAOYSA-N 475.284 4.835 0 50 JJAA Cc1ccccc1CNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 2978782 UMLHANHBKHHBGW-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA C[C@@H](NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 2986481 MGFOFUBUWRLLBV-GOSISDBHSA-N 487.419 4.517 0 50 JJAA CC(C)c1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 2988852 BQVMAIPJVVVOQE-UHFFFAOYSA-N 489.490 4.932 0 50 JJAA COc1ccc(Cl)cc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1 8846334 DEBMKAYWYAQISP-ODLFYWEKSA-N 496.997 4.679 0 50 JJAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12131085 UIFCZIOZDCQNCB-HSZRJFAPSA-N 482.527 4.882 0 50 JJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NC[C@@H]4COc5ccccc5O4)CC3)cc2)c(C)c1 12166023 ITITZQCMZVZOBV-RUZDIDTESA-N 471.601 4.954 0 50 JJAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccccn4)CC3)n2C[C@H]2CCCO2)cc1 12571335 YNYXXAUVHIYVLU-HSZRJFAPSA-N 467.614 4.663 0 50 JJAA COc1ccc(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 13482446 TXELNSOHDLUYGH-CRVDFBCUSA-N 458.798 4.508 0 50 JJAA aggregator COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(C/C=C/c1ccco1)CC2 14532155 CRLICCGVAVSTHM-RUDMXATFSA-N 487.600 4.782 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3ccccc3)cnc2n1CCc1ccccc1 14537636 BSVZUYRMKWXARF-XMMPIXPASA-N 498.583 4.795 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N3CCN(C4CCCC4)CC3)c2C(C)C)nc1-c1ccc(F)cc1 15071416 JBVNIBBVSJYULE-UHFFFAOYSA-N 476.600 4.601 0 50 JJAA COc1cc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F 16425527 FCVXMJBBGPENQW-SANMLTNESA-N 499.546 4.610 0 50 JJAA COc1ccc2nc(Nc3nc(=O)cc(CSc4nc5ccccc5s4)[nH]3)nc(C)c2c1 17180006 NUPGVPQLKTUDPD-UHFFFAOYSA-N 462.560 4.676 0 50 JJAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1)Cc1nccs1 55227319 CQFOTCDOZUMILY-NRFANRHFSA-N 455.649 4.697 0 50 JJAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(Cc3ccccc3)C[C@H]12 230156916 BEGNDCGQVPUYOS-XTEPFMGCSA-N 471.004 4.996 0 50 JJAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCOc2ccc(CN(C)Cc3cc(C4CC4)[nH]n3)cc2C1 299770605 WTSUXAGZUITCNG-GOSISDBHSA-N 495.023 4.761 0 50 JJAA O=C(/C=C/c1ccccc1)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 1857800239 VKXSTODSMQCSAA-HKUPYCBJSA-N 453.174 4.640 0 50 JJAA C[C@H](C(=O)N(C)Cc1ccc(Br)cc1)N1CCC(c2c[nH]c3ncccc23)CC1 1875331535 LVUUMJBJJJZHDV-MRXNPFEDSA-N 455.400 4.552 0 50 JJAA COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)[C@H](C)Cc1ccc(Cl)cc1Cl 1875347936 ZAZOQLJNAKAQJC-MRXNPFEDSA-N 451.394 4.903 0 50 JJAA CCc1ccc(C(=O)Nc2ccc(NC(=O)N[C@@](C)(CO)c3ccc(O)cc3)cc2Cl)s1 2325860308 BYXZDSJVHNDBOO-QHCPKHFHSA-N 473.982 4.951 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C)cc2)cc1OC 854515 BEUJZOSGIPHLRA-UHFFFAOYSA-N 490.581 4.999 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(=O)(=O)c1ccccc1 920349 DKRCQCJREXZVPR-UHFFFAOYSA-N 487.581 4.515 0 50 JJAA COC(=O)c1ccc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 1110973 CHCMSGUWSXGVOH-UHFFFAOYSA-N 461.905 4.532 0 50 JJAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2c(Cl)cccc2Cl)cc1 1116025 FLZBGGBBIBVSBF-NRFANRHFSA-N 491.396 4.756 0 50 JJAA Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1 1196437 XCVNGBIICHTXOX-UHFFFAOYSA-N 480.405 4.700 0 50 JJAA CC(C)(CSc1nnc(Nc2ccccc2)s1)NS(=O)(=O)c1ccc(Cl)cc1 2843702 ZGIMNBKKNNDINP-UHFFFAOYSA-N 455.030 4.784 0 50 JJAA CC[C@H](C)n1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 15002902 QOZCKEAPKCTPBT-KRWDZBQOSA-N 493.526 4.664 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(C(F)(F)F)nn1C 20214651 UQRUCKJSODHRFL-UHFFFAOYSA-N 479.315 4.755 0 50 JJAA CO[C@@H](c1ccccc1)c1nnc(CCC(=O)N2CCC(Sc3ccccc3C)CC2)o1 23398191 YTJLQVBQRFUVMI-DEOSSOPVSA-N 451.592 4.830 0 50 JJAA C[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1 1875335309 BAIUSXWZPCAIOZ-SIKLNZKXSA-N 452.668 4.679 0 50 JJAA CC(C)(Cn1nc(Cn2cccn2)nc1-c1ccc2ccsc2c1)NC(=O)OC(C)(C)C 1875347546 PGOXGFKZCXLFMG-UHFFFAOYSA-N 452.584 4.708 0 50 JJAA O=C(COC(=O)c1ccc(NC(=O)c2ccc(O)nc2)cc1)c1ccc2c(c1)-c1ccccc1C2 2325731130 FTGWMYFBBZNKSJ-UHFFFAOYSA-N 464.477 4.650 0 50 JJAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 836803 RIPXFWKZGNCAOB-INIZCTEOSA-N 494.231 4.711 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1OC 881569 RFZLSNCVAZISKP-UHFFFAOYSA-N 477.542 4.961 0 50 JJAA Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)c1 1141353 ZSQVHTJBVIXYHG-UHFFFAOYSA-N 492.386 4.743 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 2822166 PNPKXNLHXNNLAH-KGENOOAVSA-N 481.501 4.645 0 50 JJAA CCOC(=O)c1c(NC(=O)c2sc3nc(C)cc(COC)c3c2N)sc2c1CCCC2 6385939 FUSXGIAZJGAGLQ-UHFFFAOYSA-N 459.593 4.703 0 50 JJAA CSc1ccccc1C(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11964857 MKNIWVQIYWYDOF-MHZLTWQESA-N 494.661 4.583 0 50 JJAA Cc1ccccc1Cc1nc2cccnc2n1C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12242605 DUIGPYPPERSMCF-UHFFFAOYSA-N 454.574 4.939 0 50 JJAA CCOc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 22135374 QFIKVWYRBRCHDA-UHFFFAOYSA-N 472.994 4.611 0 50 JJAA O=C1N=NC(=O)c2cc(N3N=C(/C=C/c4ccccc4)NN3c3nc4ccccc4s3)ccc21 38179173 BEIGFKLRGRRJJA-JLHYYAGUSA-N 465.498 4.816 0 50 JJAA in-vivo O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4nccs4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1 245255012 DORMNIVSDNEPEU-JHMGHEOOSA-N 481.599 4.939 0 50 JJAA CC1=C[C@H]([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 248341277 WBRCDNUXYNGNGK-SHXMKPCDSA-N 483.351 4.645 0 50 JJAA CCOC(=O)COc1cccc([C@H]2CC(c3ccc(OC)cc3)=NN2C(=O)c2cccs2)c1 253432988 QOCCKJQDSFWVCE-JOCHJYFZSA-N 464.543 4.690 0 50 JJAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)N[C@@H](C)[C@H]4OCCc5sccc54)cc32)c1 1875341494 VICWIMQUNDKBHE-MRDQGFSESA-N 491.613 4.713 0 50 JJAA C(=C/CN1CCC[C@@H](n2cnc3ccccc32)C1)\CN1CCC[C@@H](n2cnc3ccccc32)C1 2325724432 QDRGTTUMTIMBST-XPVGREDGSA-N 454.622 4.916 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc(C)c1C 628439 OPCYKSGTUGJDRE-UHFFFAOYSA-N 454.577 4.777 0 50 JJAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Cl)c1 1079588 GNCGOOZTKZTLTC-UHFFFAOYSA-N 474.966 4.837 0 50 JJAA CC(=O)c1ccc(COC(=O)CCC(=O)Nc2ccc(Br)c3cccnc23)cc1 1124218 AXDXINCMSXCTFN-UHFFFAOYSA-N 455.308 4.662 0 50 JJAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2cc1OCC(=O)OC 2334010 OREZRWAHTUQZFU-UHFFFAOYSA-N 464.392 4.712 0 50 JJAA biogenic COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(Cl)cc2Cl)c(OC)c1 9846594 QVQVABAYBLZFKZ-IBGZPJMESA-N 460.321 4.530 0 50 JJAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N3CCCC[C@@H]3c3ccccn3)c2n1C 12152123 FRHLRPPQIRMJQJ-RUZDIDTESA-N 497.599 4.663 0 50 JJAA CCCCOc1ccc(/C=c2/sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OCC 13646898 CBXFJCSLCJSUGZ-PXLXIMEGSA-N 475.570 4.998 0 50 JJAA O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1 16192375 GTIWLAWTANLQIZ-UUHNUVTMSA-N 451.320 4.686 0 50 JJAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N(C)C)no2)cc1OC 1775976440 MHWYYCVWDOEEQY-OAQYLSRUSA-N 451.567 4.689 0 50 JJAA CCCCc1nc(-c2nc(-c3ccccc3)c(-c3oc(COC)cc(=O)c3O)[nH]2)c(Cl)[nH]1 1857526317 ZPOOIMYQIFURDY-UHFFFAOYSA-N 454.914 4.935 0 50 JJAA COC(=O)c1cc(OC)cc(C(=O)N2CCCC[C@H]2CCc2ccc(OC)c(OC)c2)c1Cl 1875342905 MLJKUEFUWDGWQW-KRWDZBQOSA-N 475.969 4.780 0 50 JJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3N2)c1 884127 RTFBTXMAKKBYMS-FCHUYYIVSA-N 485.510 4.514 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 934385 ZNUGSHLMTDPGBK-UHFFFAOYSA-N 474.542 4.939 0 50 JJAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc1 947865 NHBICWWGHYOADD-UHFFFAOYSA-N 477.369 4.727 0 50 JJAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2c(Cl)cccc2Cl)cc1 1116029 FLZBGGBBIBVSBF-OAQYLSRUSA-N 491.396 4.756 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CC(C)(C)CC3=O)cc1 1146944 QKPFPFGLQUTHAV-UHFFFAOYSA-N 472.541 4.730 0 50 JJAA CCC(C)(C)[C@@H]1CCc2c(sc(NS(=O)(=O)c3ccc(OC)cc3)c2C(=O)OC)C1 1200754 QYNTXYPOIKQCIB-CQSZACIVSA-N 451.610 4.885 0 50 JJAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 2406570 KZZLSJZRHUHCLE-UHFFFAOYSA-N 484.430 4.542 0 50 JJAA O=C(CSc1nc(NC(=O)c2ccccc2)c2c3c(sc2n1)CCC3)Nc1nccs1 2696069 ZDCSWXJFWJJDGJ-UHFFFAOYSA-N 467.601 4.620 0 50 JJAA COc1ccc(C2=NN(CN3C(=O)C(=O)c4cc(Br)ccc43)[C@H](c3ccccc3)C2)cc1 9301424 CIIRNXZYPYHXJE-QHCPKHFHSA-N 490.357 4.796 0 50 JJAA COc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1C 11786237 CCQAXMHSLFDNOR-UHFFFAOYSA-N 473.617 4.837 0 50 JJAA COc1ccc(F)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 12074362 HOPDUETVDUAJNS-UHFFFAOYSA-N 450.558 4.829 0 50 JJAA CC(=O)N1CCC(C(=O)N2CCC(n3c(C4CCC4)nc4cc(C(F)(F)F)ccc43)CC2)CC1 12241242 QTEAXCLDVANJBQ-UHFFFAOYSA-N 476.543 4.745 0 50 JJAA Cc1cc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)c(=O)[nH]c1C 12280547 MBTCNIBSSWAVGH-XMMPIXPASA-N 478.564 4.574 0 50 JJAA CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCC(c3ccccc3)CC2)c1 12281207 PTVZTKYDNRRERN-UHFFFAOYSA-N 463.622 4.540 0 50 JJAA Cc1nc([C@@H](C)NC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c(C)s1 12429966 DMFQYRQSXUSKBA-QGZVFWFLSA-N 450.608 4.689 0 50 JJAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 12465948 JCYQSZXQSXACGG-MJGOQNOKSA-N 479.890 4.752 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(Cl)cc2)cc1 13661061 BLVHWNNJWHIUNK-HSZRJFAPSA-N 494.016 4.922 0 50 JJAA Cc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CCc3ccccc3)C2)cc1 14533364 OTRTWSHDMUVBSD-URLMMPGGSA-N 495.667 4.919 0 50 JJAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1ccccc1C(F)(F)F 16487854 UXRNOHZIHQUVRF-UHFFFAOYSA-N 476.904 4.551 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2C)C4)cs1 19335294 JABYBYFQHZDJII-MAUKXSAKSA-N 450.633 4.788 0 50 JJAA COC(=O)CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 32116876 RKACAZVJKBNBEA-UYRXBGFRSA-N 452.919 4.748 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1 33352109 RPVCQVXMJNSCEB-LFVJCYFKSA-N 491.576 4.535 0 50 JJAA CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1cccnc1 263618404 SVUQVVVBYYFLPF-UHFFFAOYSA-N 463.584 4.565 0 50 JJAA CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2 263639810 JTVKTWYUERKBJZ-UHFFFAOYSA-N 487.309 4.840 0 50 JJAA CC(C)CCN[C@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@@H]1NCCC(C)C 334163401 QXMSITAMKTZLJV-CLJLJLNGSA-N 462.638 4.567 0 50 JJAA O=C(Cn1ccc2ccc(Cl)cc21)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971983 QQIKMENZRVQADT-JOCHJYFZSA-N 457.961 4.851 0 50 JJAA CCOC(=O)c1c(NC(=O)CNc2c(F)cccc2Oc2ccccc2)sc(C(=O)NC)c1C 1875256488 SCAHKHFMXMYPJO-UHFFFAOYSA-N 485.537 4.575 0 50 JJAA COc1cc(CNc2ccc(Cc3nc(C(=O)O)cs3)cc2)ccc1OCC(F)(F)F 1875323954 DVDORPJVCUKNSP-UHFFFAOYSA-N 452.454 4.994 0 50 JJAA COC(=O)C(C)(C)c1ccc(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C2CC2)cc1 1875336315 CKEGJKFKJGENHL-UHFFFAOYSA-N 483.366 4.610 0 50 JJAA Cn1c(=O)cc(C(=O)OCc2ccc(Cl)c3cccnc23)c2cc(Br)ccc21 2325862116 JUEIKIPRHZYUCN-UHFFFAOYSA-N 457.711 4.860 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12 1091381 LRACYKLLBZLHMD-ZOVQAKDCSA-N 486.365 4.897 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(Cl)cc2)cc1 1138431 SDCXHOHDNUFLEB-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1143169 UTEBYWMIQSILII-UHFFFAOYSA-N 472.994 4.877 0 50 JJAA CCCCN(C)C(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@@H](C)C1 12036107 CIZIGGXXQOFIOO-HXUWFJFHSA-N 452.595 4.952 0 50 JJAA COc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)cc1 14533028 JCPSAEARLKNYSH-UHFFFAOYSA-N 498.627 4.522 0 50 JJAA Cc1cc(=O)c(C(=O)N(CCO)C(C)C)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 14881198 QHUOVUHCEZCTCM-XMMPIXPASA-N 484.568 4.657 0 50 JJAA C/C=C(\C)CN1CCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)CC1 14982194 KLZCAPMNFVXBDY-QBROUFQSSA-N 472.614 4.695 0 50 JJAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)ccc1OC1CCCC1 16361531 DASVXIYOEMONHN-QFIPXVFZSA-N 455.942 4.937 0 50 JJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1Cc1ccccc1Cl 32581850 FFXADPSDOMLSLB-LSYYVWMOSA-N 485.031 4.937 0 50 JJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(SC)cc5)CC4)c3C2=O)cc1 59433894 PXWBYMMMGRMJMF-UHFFFAOYSA-N 487.625 4.536 0 50 JJAA CCCOc1ccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 170623703 ZAXUJOBBAAMCKG-DEOSSOPVSA-N 499.654 4.520 0 50 JJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257347622 NGLATYRFOKIITK-RMMFZBQBSA-N 462.627 4.928 0 50 JJAA O=C(Nc1cccc(N2CCC(NC[C@H](c3ccc(F)cc3)N3CCCC3)CC2)c1)c1cccnc1 299762865 CKYUZGQIFZEWLR-MUUNZHRXSA-N 487.623 4.869 0 50 JJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(CN2CCOC2=O)cc1)OCCO3 916717534 WVHAYLBJNHYWTN-GOSISDBHSA-N 477.561 4.831 0 50 JJAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964935 MCYCUINXRFLGCR-VJTSUQJLSA-N 469.647 4.702 0 50 JJAA Cc1ccn(-c2ccccc2NC(=O)NCc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1 2325879121 IUCLAFSQJKBQNO-UHFFFAOYSA-N 495.992 4.957 0 50 JJAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)cc1)N1CCOCC1 1192878 ADLOQVVMMNJJAN-UHFFFAOYSA-N 470.403 4.881 0 50 JJAA CCc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2877327 YCQUPLIXGAFTQV-UHFFFAOYSA-N 450.560 4.594 0 50 JJAA Cc1ccccc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccc(Cl)cc1 2886082 CMMHOTXSMOSLQU-UHFFFAOYSA-N 450.894 4.761 0 50 JJAA C[C@H](NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)C)c1=O)c1cccc2ccccc12 11813959 OIYZCXMCEIIGLM-IBGZPJMESA-N 459.590 4.775 0 50 JJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(SC)cc2)CC1)c1ccccc1 11816558 GGPWCWLEDYCUKU-XMMPIXPASA-N 450.608 4.768 0 50 JJAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)ccc1O 11910558 WDSOVBCQOSUGAN-XMMPIXPASA-N 488.669 4.965 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 11911606 BTVHTOHYOLWHIX-SXOMAYOGSA-N 482.584 4.703 0 50 JJAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccccc1)C2 11979590 SOMSSNOIOUIDPV-OAQYLSRUSA-N 479.598 4.661 0 50 JJAA C[C@H](NC(=O)c1cccc2ccccc12)c1nnc(SCCOc2ccc(F)cc2)n1C 12039588 ZFTADRXXUDIPDF-INIZCTEOSA-N 450.539 4.770 0 50 JJAA CN(Cc1ccc2c(c1)OCO2)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 12246718 YXDFTNNPFBJUDQ-UHFFFAOYSA-N 479.993 4.969 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@](C)(C3)C[C@@](C)(C5)C4)cc2)n1 13282983 ODDLYUBMVVRNEU-VJMWJIOOSA-N 468.623 4.829 0 50 JJAA O=C1CS[C@@]2(C(=O)N(CN3CC[C@@H](c4ccccc4)C3)c3ccccc32)N1c1ccc(F)cc1 15023245 VCOSMFDYDVSERY-HRFSGMKKSA-N 473.573 4.552 0 50 JJAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)ccc1N1CCOCC1 15919253 YPRHTEIDDMORNO-VQTJNVASSA-N 499.995 4.567 0 50 JJAA COc1cccc(-c2nn(-c3ccccc3)cc2CNCCc2nc(-c3ccccc3)no2)c1 19838230 CWNSHSGRVBUZSD-UHFFFAOYSA-N 451.530 4.930 0 50 JJAA Cc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3ccc(Br)cc3)n2)cc1 20367440 DSPBIYXZDXCSHJ-UHFFFAOYSA-N 485.201 4.566 0 50 JJAA CCN(C(=O)COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1nc2ccccc2s1 742442485 MOJXPBDCTULEGC-QFIPXVFZSA-N 486.549 4.960 0 50 JJAA C[C@@H](c1ccc(F)cc1)N1C[C@H](C(=O)N[C@@H](c2cc(Cl)ccc2Cl)[C@@H]2CCOC2)CC1=O 1875346434 DJYZFFJCIHEJGU-BVGZXTNQSA-N 479.379 4.936 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(OC)ccc4OC)cc3N2)cc1 1070619 FCPCJDBDPGXERL-OXQOHEQNSA-N 476.455 4.822 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1078766 YVSOFPZTLZQTKI-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 1176140 DISRNTQQDQBYSY-UHFFFAOYSA-N 460.939 4.546 0 50 JJAA O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769651 MLZYFCMPOGSVFI-UHFFFAOYSA-N 462.435 4.970 0 50 JJAA CCOc1cc(/C=C2\Sc3nnc(C(F)F)n3N=C2C)c(Br)cc1OC(C)=O 2776755 VMFBXSKVQZAURB-NSIKDUERSA-N 473.299 4.673 0 50 JJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccc(Cl)cc2)CC1 9303190 BIHQUWHRCSYOLC-APWZRJJASA-N 479.890 4.752 0 50 JJAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccc(C(F)(F)F)cc1 11785668 ZBRURDAOOLKSEF-UHFFFAOYSA-N 483.519 4.963 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3ccccc3C(F)(F)F)CC2)O1)C1CCCCC1 12098694 CTNICSFFXLOIID-GOSISDBHSA-N 452.517 4.556 0 50 JJAA Cc1ccc([C@H](NC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c2ccncc2)cc1 12218231 AWUCYPVIJMWZKH-MHZLTWQESA-N 498.627 4.812 0 50 JJAA CCCOc1ccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 170623702 ZAXUJOBBAAMCKG-XMMPIXPASA-N 499.654 4.520 0 50 JJAA CCOC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2C[C@@H](O)[C@@]2(C)[C@H]([C@@H](C)CCC(=O)OC)CC[C@H]32)C1 253609782 IEGZAMNMNIJBBM-MXDSPKHHSA-N 476.654 4.564 0 50 JJAA COc1ccc(CN(Cc2ccccn2)C(=O)c2sccc2C)cc1OC[C@H]1CCCO1 299775868 KZAHHBLOLWAKBD-OAQYLSRUSA-N 452.576 4.861 0 50 JJAA O=C1c2ccccc2C(=O)N1Cc1cccc(C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)c1 303226932 UGDSDSORBGHMNV-DEOSSOPVSA-N 492.535 4.900 0 50 JJAA Cc1cccc(-c2nnc(COC(=O)[C@@H](C)SCC(=O)Nc3ccc(Br)cc3)o2)c1 1875254311 ASQRDVDSJFXYTF-CQSZACIVSA-N 490.379 4.611 0 50 JJAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1cccs1)Nc1ccc(F)cc1 1077788 CPLMEDFUTJSTQE-LJQANCHMSA-N 457.527 4.557 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc(C)c1C 1138725 BZFAASVSSJHDRQ-BWWMBTDCSA-N 457.551 4.938 0 50 JJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccccc1OC 1168323 LFGNETUFBWAQBV-UHFFFAOYSA-N 451.519 4.592 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 1219058 LHGCDVYEEDBLJB-UHFFFAOYSA-N 467.323 4.599 0 50 JJAA CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 2838304 LKNFVCTZMMUXFR-LJQANCHMSA-N 452.576 4.867 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(CSCc2ccc(C)cc2)n1C 2853494 LWCJPSDLMUZWBG-UHFFFAOYSA-N 463.028 4.950 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1F 2993531 NLHYJLSCRVXWTN-UHFFFAOYSA-N 469.376 4.550 0 50 JJAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(C1Cc3ccccc3C1)CC2 14755359 YHSPLYHGTZHOPD-UHFFFAOYSA-N 453.586 4.626 0 50 JJAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(C(=O)COc1ccccc1Cl)CC2 14996237 PCZCTPPKLGNGAJ-SFHVURJKSA-N 480.914 4.683 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 16393953 WFTGWRMGESJRQQ-UHFFFAOYSA-N 494.613 4.622 0 50 JJAA Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)cc1 17123800 RTMGYQNQJYUKLW-UHFFFAOYSA-N 474.586 4.678 0 50 JJAA Brc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(Br)cc2)cc1 195772708 UTEBJTKMYMQRIF-UHFFFAOYSA-N 494.302 4.589 0 50 JJAA in-vitro Cc1nnc([C@H](NC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c2ccccc2)n1C 1875254415 LMHZLHDKZHKAFN-JOCHJYFZSA-N 455.522 4.679 0 50 JJAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCCC3)c2c(-c3ccco3)noc2n1 2325722619 GBDKTJLLWSTPFG-UHFFFAOYSA-N 462.531 4.876 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)n1 670587 MDZSGFGCXGNPMB-AWEZNQCLSA-N 495.388 4.607 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccc(Cl)c(Cl)c2)cc1 681156 GKMNENDFOQDLLK-UHFFFAOYSA-N 455.407 4.505 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 1158669 AEJJHWHJMVDMNC-UHFFFAOYSA-N 450.988 4.619 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1170589 DWBBSYBYRVHFQV-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(C)cc1 1178960 XSIOIQQYLUBSAX-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA Cc1cccc(N(CC(=O)NCCSc2nc3ccccc3s2)S(=O)(=O)c2ccccc2)c1 2947621 BAHFJRRGKFKXAN-UHFFFAOYSA-N 497.667 4.709 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(C)c(Cl)c2)cc1 2991615 FMNZXPXVEZIGHV-UHFFFAOYSA-N 493.050 4.795 0 50 JJAA Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 3947388 HQVWMRWLRIGKEU-UHFFFAOYSA-N 479.583 4.937 0 50 JJAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 8769379 RGJWZPLBQBHXSY-UHFFFAOYSA-N 459.568 4.766 0 50 JJAA O=C(c1ccc(N2CCC(NC[C@@H]3OCCc4ccccc43)CC2)cc1)N1CCc2ccccc2C1 12456805 WNMQDECQKCGGHI-PMERELPUSA-N 481.640 4.758 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cnn3c(-c4ccco4)ccnc23)sc2c1CC[C@@H](CC)C2 13644370 XWJGAQJYTIKVFP-CQSZACIVSA-N 464.547 4.995 0 50 JJAA COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)cc1 14960879 GERMPTHHTYKBFI-UHFFFAOYSA-N 475.545 4.762 0 50 JJAA CC(C)CC[C@]1(C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 14984169 IJMSWUIGQLXMKO-GLRDDDLDSA-N 492.595 4.558 0 50 JJAA Cc1csc(-c2ccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(N(C)C)n2)c1 14993790 IISLZYIZNZHUNB-UHFFFAOYSA-N 456.011 4.962 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3ccc4c(c3)CCO4)CC2)N(C)C(=O)c2ccccn2)c1 14995503 JIAFHGLPDBYHKR-MUUNZHRXSA-N 485.628 4.621 0 50 JJAA CC(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20362746 LIFJQDRZZCINQI-DEOSSOPVSA-N 480.992 4.837 0 50 JJAA O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 110009067 VEDLJBFCVIPRHQ-INIZCTEOSA-N 493.489 4.848 0 50 JJAA Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2 227156847 JQHTUPVPJGJEGZ-UHFFFAOYSA-N 458.495 4.624 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239439237 ZQBZMNACHTUZKX-NQDKFLQJSA-N 454.309 4.770 0 50 JJAA C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccc(N2CCCC2=O)cc1 920946436 SAFDMNUNKGMBEL-MRXNPFEDSA-N 487.943 4.758 0 50 JJAA COc1cc2c(cc1O)CCN(C(=O)c1cc3sc(=Nc4ccccc4C)[nH]c3s1)C2 2325826749 LNJQWOBYBQQNRP-UHFFFAOYSA-N 451.573 4.744 0 50 JJAA COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1OC 628212 WRIFJNPXHYTFHA-UHFFFAOYSA-N 478.595 4.928 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 1189240 SYVFTAMUVUIJLR-UHFFFAOYSA-N 472.994 4.559 0 50 JJAA COc1cc(-c2cc(=O)c3cc(OCC(=O)Nc4ccccc4)ccc3o2)cc(OC)c1OC 1978143 MUGGETRNFGCRNU-UHFFFAOYSA-N 461.470 4.503 0 50 JJAA COc1ccc(NC(=O)CCC(=O)O[C@@H](C)C(=O)c2ccc(OCc3ccccc3)cc2)cc1 9371628 KDJUQEYQIMYQQT-IBGZPJMESA-N 461.514 4.808 0 50 JJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/c2ccncc2)CC1 12243182 WZWMMSGFHSAWGR-HCXLOTKHSA-N 477.605 4.918 0 50 JJAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(CC[C@H](C)c1ccc(C)o1)CC2 14540621 YSCPXZOMSFYOGA-INIZCTEOSA-N 456.612 4.521 0 50 JJAA COc1ccccc1[C@@H]1Cc2c(C(=O)N[C@@H]3CCOC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14980439 HTOXCUQCJPRKIT-HXOBKFHXSA-N 497.016 4.716 0 50 JJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3F)c(N3CCCC3)nc2c1 14993616 SJEZDCMHQDQIIM-QFIPXVFZSA-N 463.553 4.804 0 50 JJAA COc1c(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc2ccccc2c1Br 15989376 FCNFXYMKCCNQDM-UHFFFAOYSA-N 455.352 4.695 0 50 JJAA COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221550077 TUYYPGHVGKIJBK-BILGYAHESA-N 495.362 4.512 0 50 JJAA COc1ccc(C(=O)COc2ccc3occ(C(=O)c4ccc(OC)c(OC)c4)c3c2)cc1OC 226848774 SSVFUKQRKMFXHM-UHFFFAOYSA-N 476.481 4.960 0 50 JJAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 239297030 DOPHGDLQRPXPSM-MZKUHISZSA-N 465.505 4.923 0 50 JJAA O=C(c1ccc(N2CCCCS2(=O)=O)cc1Cl)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 253413838 VURJDEGITYTHNH-OAQYLSRUSA-N 472.998 4.514 0 50 JJAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)N3CCC(CCc4ccccc4)CC3)cc2)C1 1875312628 HKNJDJKYZNFXIG-OAQYLSRUSA-N 469.651 4.984 0 50 JJAA C[C@H]1CC(C)(C(=O)NC[C@]2(c3ccccc3)C[C@@H](NC(=O)C3C[C@H]4CC[C@H](C3)C4)C2)C[C@H](C)O1 2325853630 XBPXVPACMOEZCK-HFOGIUHNSA-N 466.666 4.739 0 50 JJAA COc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 1003171 RJHUXKOSJUATFD-GJZGRUSLSA-N 455.352 4.922 0 50 JJAA COC(=O)c1sc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1C 1165657 VNPQUIWFRNANAW-JLHYYAGUSA-N 462.506 4.882 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2ccc(Cl)cc2)cc1 1167011 GKVIORLKAQONBE-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nnc(C(C)C)s3)nc21 2746214 RLRFJENDNAGAEI-HNNXBMFYSA-N 455.613 4.874 0 50 JJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 2813054 PJEIYBLUUJMJQV-VWLOTQADSA-N 474.582 4.767 0 50 JJAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C(N)=O)CC2)CC[C@H](C(C)(C)C)C3)cc1 4008775 DVQPGDFEJHFGID-IBGZPJMESA-N 481.662 4.797 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC2=CCCCC2)cc1 8599667 WDQRTWJYSUBKFM-XMMPIXPASA-N 477.561 4.760 0 50 JJAA COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(OC)c(OC)c2)cc1 8606555 KKLLPLUALCYGNH-HHHXNRCGSA-N 485.540 4.596 0 50 JJAA CCCN(CC1CC1)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 11913142 DCJKRPRYMGHKSK-UHFFFAOYSA-N 492.664 4.591 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCC3)cnc2n1CCCc1ccccc1 14747314 FXHPRFNDXWWVOD-JOCHJYFZSA-N 476.577 4.538 0 50 JJAA COc1ccc(C(=O)N2CCC(n3c(-c4ccccn4)nc4ccccc43)CC2)c(OC)c1OC 14988887 JDTSORBOMBLRRH-UHFFFAOYSA-N 472.545 4.601 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cccs2)CC3)c1 14993679 GKIOWWZDPMAAFM-QFIPXVFZSA-N 451.640 4.532 0 50 JJAA Cc1ccc2nc(C)cc(C(=O)N3CCC[C@@H]4CN(C(=O)Cc5cccc(F)c5)CC[C@@H]43)c2c1 14995762 YSCTXMXBJYYUSY-RLWLMLJZSA-N 459.565 4.687 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4ccccc4n3)C2=O)cc1 100899054 QDRBSOUXCDBQEQ-QFIPXVFZSA-N 483.549 4.898 0 50 JJAA CCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(OC)cc4)no3)CC2)cc1OCC 169754750 FKQGEPXJXLWNDQ-UHFFFAOYSA-N 465.550 4.638 0 50 JJAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2Br)cc1)S(C)(=O)=O 628086 POWGWOJFWNZKFK-UHFFFAOYSA-N 473.392 4.976 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2C)c1C 1002470 SOTTUXPDADGQKY-UHFFFAOYSA-N 466.515 4.775 0 50 JJAA CCc1cccc(C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 1051954 RVMHZPMUYLVIEC-UHFFFAOYSA-N 452.576 4.708 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 1118509 WUEHQMGWNNHQRX-UHFFFAOYSA-N 478.357 4.927 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1F 1166369 NZFKGKBBZPUOMN-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)c2ccccc2)c1 1177729 NQVZYVOZQUYSBM-HHHXNRCGSA-N 493.563 4.927 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 2163633 VPUXCDYFMORLJN-UHFFFAOYSA-N 468.644 4.548 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 2805666 WKCDVFJDCRXNJP-UHFFFAOYSA-N 485.964 4.851 0 50 JJAA O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2Cl)C1=O 2843901 XQGAIQYBPRMXDP-PXNMLYILSA-N 482.739 4.802 0 50 JJAA C[C@@H](NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1cnn(-c2ccccc2)c1 11782939 ZFWKGGVRIVKEDZ-ONOMSOESSA-N 466.585 4.874 0 50 JJAA CCN1C(=O)C[C@](CC(=O)N(Cc2ccccc2)CC2CC2)(c2cccc(C(F)(F)F)c2)C1=O 11872855 JTVMVFHJFLIUMN-RUZDIDTESA-N 472.507 4.551 0 50 JJAA COc1ccc(CN2C(=O)N(C)C3(CCN(CCC4=C(C)CCCC4(C)C)CC3)C2=O)cc1 14537480 OGUWEGWZGYAVMI-UHFFFAOYSA-N 453.627 4.841 0 50 JJAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14752771 FRLKHNSJYNXLEQ-ICSRJNTNSA-N 478.593 4.641 0 50 JJAA COc1ccc2c(C)nc(N3CCC(C(=O)N4CC[C@H](c5ccccc5Cl)C4)CC3)nc2c1 15068950 IVVIPKVIFZUSOR-IBGZPJMESA-N 464.997 4.833 0 50 JJAA CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 30691369 YLFZHHDVRSYTKT-NRFANRHFSA-N 499.510 4.611 0 50 JJAA investigational CC(=O)N1CCCC[C@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55152864 OOKLDDUPCGSDFY-DEOSSOPVSA-N 456.030 4.832 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 101798756 LVWVFTBNTRKKTK-NRTHSYSNSA-N 468.903 4.887 0 50 JJAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 225501073 IJLCJFIPVZAAKT-XMMPIXPASA-N 481.518 4.521 0 50 JJAA Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@@H](c3ccccc3)c3nc4ccccc4n3C)c12 302999520 NZWJCCORVWHPGC-DEOSSOPVSA-N 450.546 4.560 0 50 JJAA CCCc1c(-c2nc([C@@H](OC)C3CC3)nn2-c2ccn(C)n2)nnn1-c1ccc(C(C)(C)C)cc1 1875348912 HBGXQNKURWZIRU-QHCPKHFHSA-N 474.613 4.596 0 50 JJAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(C)CCc3nc4ccccc4[nH]3)c2)c1 2325863104 VYWXEXZTWFSRTM-UHFFFAOYSA-N 482.993 4.640 0 50 JJAA CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 949952 DYJKCTRDKCTFEG-UHFFFAOYSA-N 464.982 4.780 0 50 JJAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)ccc1OC1CCCC1 1123405 DRMXJZJCSRORFN-HSZRJFAPSA-N 451.592 4.757 0 50 JJAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 2827138 AGQNTRQIBBXFDD-YRIIZNAFSA-N 475.950 4.834 0 50 JJAA COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5cc(Cl)ccc5OC)CC4)sc3n2)cc1 8591039 DEVYIVWFRKRUSY-UHFFFAOYSA-N 498.008 4.984 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1ccc3c(c1)CCO3)CC2 12327319 GVWJANKUHNVOOD-SXOMAYOGSA-N 472.585 4.638 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 27015707 MPMCDMABJOFCCS-TXTKFYIRSA-N 474.410 4.722 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 653764 KTKKVNLIFNWJDK-WMHWHAQNSA-N 451.522 4.608 0 50 JJAA CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 955755 WXNRIVNQWWJUBN-UHFFFAOYSA-N 497.964 4.708 0 50 JJAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 956988 ZDPSBNRWMXTNCI-NRFANRHFSA-N 460.983 4.674 0 50 JJAA Cc1nn(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)c(C)c1Br 1000912 KHHXQHXQJTXOGC-UHFFFAOYSA-N 453.134 4.919 0 50 JJAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 1004016 LSEBUFDMEJYJAO-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)COc1ccccc1 1149073 HKEMAHLZBFXKTL-UHFFFAOYSA-N 480.520 4.953 0 50 JJAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(C)s1 4127321 PWCCZSLYMYXLHY-UHFFFAOYSA-N 471.619 4.555 0 50 JJAA O=C(Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12)c1ccccc1F 8597869 HZWQINJZRDBREC-UHFFFAOYSA-N 461.468 4.926 0 50 JJAA Cc1cc(C(=O)N2CCC[C@H](COc3cccc(CN(C)Cc4ccc5ncccc5c4)c3)C2)n(C)n1 11839592 UNJPMXBPSFBGAN-VWLOTQADSA-N 497.643 4.840 0 50 JJAA COc1ccccc1CN1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 11841322 JJAIZFZYURRMHT-HHHXNRCGSA-N 464.629 4.832 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3sccc3C)cc12 14749275 SPKNNMKDWUHLFG-YJBOKZPZSA-N 484.622 4.969 0 50 JJAA COc1ccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCCO4)n3)s2)c(OC)c1OC 14996027 ZIKZHSIFDBPXNK-QGZVFWFLSA-N 458.584 4.522 0 50 JJAA CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 19758906 UFKJFXXURQYFQR-UHFFFAOYSA-N 465.644 4.970 0 50 JJAA biogenic CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc(NS(C)(=O)=O)cc3ncn(CCc4ccccc4)c23)C1 102344540 GDEDHUDELKIAOR-KDYSTLNUSA-N 494.661 4.691 0 50 JJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257349639 PQSLSYAVSPJIHL-RAMBAQRQSA-N 460.611 4.524 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)NCC[C@H](Cc3ccccc3)c3ccco3)CCSCC2)o1 1776111377 RRNARSWVQPNJIW-OAQYLSRUSA-N 481.614 4.935 0 50 JJAA COc1ccc(CC(=O)Nc2c(-c3ccc(OC)c(OC)c3)cnn2-c2ccccc2)cc1OC 630694 FYXQTBDNYLZSSG-UHFFFAOYSA-N 473.529 4.755 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)NCc1ccco1 1100407 ILFPUZLJKBHGBA-UHFFFAOYSA-N 465.600 4.718 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2n1 2793644 SWQOZMCXUUMAKQ-UHFFFAOYSA-N 497.527 4.634 0 50 JJAA O=C(O)COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2977893 CBLMDOMSLOWCKN-QHCPKHFHSA-N 472.526 4.797 0 50 JJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21 11880905 KDPZBNZCHZBLFS-UEXGIBASSA-N 461.027 4.559 0 50 JJAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccco3)CC2)c1)Cc1cccc2ccccc12 12278696 PZIXSVRHSPAAJP-UHFFFAOYSA-N 483.612 4.902 0 50 JJAA Cc1cc(C(=O)N2c3cc(C)nn3[C@@H](C(F)F)C[C@@H]2C)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641345 IHZXLVNBVWPRCS-XJKSGUPXSA-N 481.459 4.677 0 50 JJAA COc1cc(CN2CCc3c(cc(Cc4ccccc4)c(=O)n3Cc3ccc(F)cc3)C2)ccc1O 14746944 CQLQLGGGTJCMNX-UHFFFAOYSA-N 484.571 4.899 0 50 JJAA COC(=O)[C@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1ccc3ncccc3c1)CC2 14995918 APYYWHDBJCJEAK-HHHXNRCGSA-N 493.607 4.944 0 50 JJAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccccc2Cl)cc1OCC1(C)COC1 15069447 SWDLOVFCJRRWSI-YUAYGMJFSA-N 486.008 4.985 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@H]([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446404 XENRQNWROSXSPT-GAJHUEQPSA-N 480.561 4.625 0 50 JJAA in-vitro CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Br)cc2)cc1 15746725 XAEKXAQNJPQNRJ-XSFVSMFZSA-N 483.318 4.628 0 50 JJAA Cc1nn(C)cc1-c1ccn(-c2ccc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)cc2)n1 20617048 PCMQBKLGECZPIQ-UHFFFAOYSA-N 485.495 4.801 0 50 JJAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CCCC[C@H]43)C2=O)cc1 248341780 ZUCWNKPWEAFSLN-DHLKQENFSA-N 451.954 4.841 0 50 JJAA COc1ccc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1 253470934 INCLXTJANGEDRJ-JOCHJYFZSA-N 461.489 4.527 0 50 JJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC[C@H](c5nc(-c6ccc(F)cc6)no5)C4)c3)cc21 475232442 MRVXKOMBOMVQSM-IBGZPJMESA-N 498.518 4.550 0 50 JJAA O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1ccc2c(c1)OCCO2 828061726 SIDUSQIKJXEPME-UHFFFAOYSA-N 483.553 4.530 0 50 JJAA C[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1 1875335307 BAIUSXWZPCAIOZ-DENIHFKCSA-N 452.668 4.679 0 50 JJAA O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCCC1 675036 YXOWXIOOCNMYTR-HZPDHXFCSA-N 457.294 4.932 0 50 JJAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2sccc2C)ccc1OCc1ccccn1 11785657 OIMAZJYLLZOQIS-NRFANRHFSA-N 452.576 4.861 0 50 JJAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3ccccc3)CC2)c1 12151797 SVMPEZAMRVQKPN-UHFFFAOYSA-N 477.678 4.843 0 50 JJAA O=C(c1ccco1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 14995370 LQRPNZBCGZCCSF-QHCPKHFHSA-N 477.580 4.672 0 50 JJAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101369794 GZKAIIVEPDYLFK-AUSJPIAWSA-N 486.943 4.859 0 50 JJAA O=C(Nc1ccc(N2CCCC2=O)c(F)c1)C1CCN(c2noc3ccc(Cl)cc23)CC1 1857531573 WJVRVAZFPDOABZ-UHFFFAOYSA-N 456.905 4.602 0 50 JJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3n2)cc1 999539 HEACPJBRDDVLPP-UHFFFAOYSA-N 476.890 4.657 0 50 JJAA O=C(Nc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1)c1ccccc1 1138404 OVLXOZGMGIAIMI-UHFFFAOYSA-N 478.570 4.723 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1OC 1173176 OEIFKLCZVWXVOI-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA O=C1C[C@@H](N(Cc2ccc3c(c2)OCO3)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1 1207772 PXIBBALUUMVABH-HXUWFJFHSA-N 493.972 4.600 0 50 JJAA Cc1cc(C)n(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@H](C(C)(C)C)C5)o2)n1 2778333 ORVNFXCTTWHNHA-KRWDZBQOSA-N 493.633 4.756 0 50 JJAA COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)c1cccs1 2881181 FXWOLUWRFFBXPF-UHFFFAOYSA-N 461.337 4.789 0 50 JJAA Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccccc4F)S(C)(=O)=O)cc3)sc2c1 2981998 JALFFALTNQMAOQ-UHFFFAOYSA-N 469.563 4.816 0 50 JJAA Cc1ccccc1[C@]1(CC(=O)N2CC[C@@H](c3ccccc3F)C2)CC(=O)N(Cc2ccccc2)C1=O 11815614 JSSSWDFGBUDVQF-DJUQAAIZSA-N 484.571 4.737 0 50 JJAA COc1ccc(CN(Cc2cccnc2)C(=O)c2cccc(-n3nc(C)cc3C)c2)cc1OC 11981851 CXMZASCKJBWIEE-UHFFFAOYSA-N 456.546 4.744 0 50 JJAA Cc1csc(SCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)n1 12037941 RUJWWLNRBYDRLC-QHCPKHFHSA-N 494.686 4.561 0 50 JJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(Cl)cc3)C4=O)CC2)c(F)c1 12209903 COFQOPWFKDICMW-UHFFFAOYSA-N 493.966 4.606 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCCc3c[nH]c4ccccc34)c2n1 13959888 CEVMOTRDBPDGCB-UHFFFAOYSA-N 461.472 4.796 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1 14995477 NCCAYWJVMNNTAM-HNNXBMFYSA-N 464.547 4.825 0 50 JJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc1OC 22017544 ZARFRRIDACZFIE-PXDATVDWSA-N 475.614 4.961 0 50 JJAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCc4ccccc43)cc2)cc1OCC 1875254062 GRDAHFGADVEZJV-UHFFFAOYSA-N 459.546 4.547 0 50 JJAA Cc1cncc(CC(=O)N2CCC[C@H]([C@@H]3CCN(C(=O)c4cc(-c5ccccc5)co4)C3)C2)c1 1875360637 KDHLNJZFKCRVPP-BJKOFHAPSA-N 457.574 4.593 0 50 JJAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3c(F)cccc3Cl)C2)cc1 1077226 WBBOMOBNBWNPSB-SFHVURJKSA-N 477.970 4.904 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2)cc1 1150730 GHFJSGTVKFIGIH-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 1232294 ZLJGEPUKEMFEPN-GOSISDBHSA-N 467.809 4.956 0 50 JJAA CCCCc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 1818115 REHQMQGQELQQRO-GOSISDBHSA-N 458.352 4.571 0 50 JJAA CC(=O)c1cccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 2861866 WAJHVJDGXLMZGE-UHFFFAOYSA-N 464.587 4.918 0 50 JJAA NC(=O)c1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 2876549 URLYUKNLTDJPHU-DOTOQJQBSA-N 489.523 4.835 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1 3122266 XIYRFYHQGWCHET-CQSZACIVSA-N 481.630 4.862 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1 3122267 XIYRFYHQGWCHET-AWEZNQCLSA-N 481.630 4.862 0 50 JJAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 6142717 NVGPJDJNKPTLHN-IBGZPJMESA-N 473.554 4.955 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)sc(C(C)=O)c1C 6492013 AUOKPDKXOGXSPD-UHFFFAOYSA-N 478.983 4.605 0 50 JJAA CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1C 9289717 ZWNALWLGSGMTKA-UHFFFAOYSA-N 475.977 4.701 0 50 JJAA C[C@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NCc1ccccc1 12384151 IKQJSVUDUFHUBP-LPPUWEFUSA-N 490.353 4.657 0 50 JJAA CCc1nn(-c2ccccc2)c2c1-c1cc(OC)c(OC)cc1[C@]1(N2)C(=O)Nc2ccccc21 13130650 NYDVTFYIJKDPEM-MHZLTWQESA-N 452.514 4.740 0 50 JJAA COc1ccc(CCn2ccc(-c3sc(NCc4c(C)nn(C)c4Cl)nc3C)n2)cc1 14988670 KNUQFJXSWYBRGB-UHFFFAOYSA-N 457.003 4.874 0 50 JJAA Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 16192513 ZPCYIZNDTFWVDF-SFQUDFHCSA-N 475.618 4.675 0 50 JJAA COC(=O)c1c(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)sc2c1CCC2 16345768 RBLYDINNZIEKAV-UHFFFAOYSA-N 456.637 4.954 0 50 JJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(O)c(OCC)c4)[C@H]3C2=O)cc1 245309705 FRXKTFLXEFCHHX-TWJOJJKGSA-N 488.540 4.631 0 50 JJAA O=C(c1ccccc1-c1nc[nH]n1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703280 PEJOMNIZWWUQQQ-HSZRJFAPSA-N 473.621 4.574 0 50 JJAA FC(F)(F)Oc1ccc(Nc2nnc(SCc3cnc(-c4cncnc4)nc3)s2)cc1 1875352807 PWRQZLRFQVBCGX-UHFFFAOYSA-N 463.470 4.720 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccco4)c3N2)cc1 2791999 YSFKJAYUDPYZLA-SJORKVTESA-N 476.484 4.741 0 50 JJAA CCOc1ccc(Br)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1 2878315 YUVDYYHTWQVTFW-FQEVSTJZSA-N 487.379 4.866 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)CC2)nc2cc3c(cc12)CCC3 11881899 KMKFHQUSBOPUMS-NDEPHWFRSA-N 484.644 4.616 0 50 JJAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCCc3ccccc3C(F)(F)F)CC2)cc1 11913130 LDSQOEWTNOCVID-UHFFFAOYSA-N 482.550 4.832 0 50 JJAA CCc1noc(C)c1C(=O)N1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 12208388 PREKVTBFLFVDFY-UHFFFAOYSA-N 451.489 4.513 0 50 JJAA O=C(CCC(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCc1ccccc1C(F)(F)F)c1ccccc1 12510469 CEWPDJIMLWQCED-OAQYLSRUSA-N 472.507 4.613 0 50 JJAA CNS(=O)(=O)c1cc(NCc2cc3ccccc3s2)cc(C(=O)Nc2ccc(OC)cc2)c1 14742864 LEHUOAKNHCIZOB-UHFFFAOYSA-N 481.599 4.682 0 50 JJAA COc1ccc(/C=C/CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 14881882 GJQWYPQXIHQZDR-MSMCMOKRSA-N 486.660 4.846 0 50 JJAA CCOc1ccc2nc(N3CCC(N[C@H](Cn4cccn4)c4ccccc4)CC3)nc(C)c2c1 14991051 RERGNXPJWAUYQV-AREMUKBSSA-N 456.594 4.533 0 50 JJAA Cc1ccccc1NC(=O)Cn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O 16474959 GXQBQEBWNPNPAR-UHFFFAOYSA-N 450.589 4.521 0 50 JJAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccc(Cl)cc2)CC1 20028644 RBZQWVXVRHHLQD-UHFFFAOYSA-N 481.934 4.945 0 50 JJAA COc1ccc(-c2nc3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc3[nH]2)cc1OC 27208988 BMRRDFCQNOZNNR-UHFFFAOYSA-N 468.561 4.542 0 50 JJAA Cc1cc(C)c([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)c(C)c1 263615677 DPNZIZAYPIZGSA-NRFANRHFSA-N 452.352 4.584 0 50 JJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(CN2CCOC2=O)cc1)OCCO3 916717535 WVHAYLBJNHYWTN-SFHVURJKSA-N 477.561 4.831 0 50 JJAA CC[C@@H](CNC(=O)c1cnc2scc(-c3ccccc3)n2c1=O)Oc1cccc(Cl)c1 1294532108 MCFHQAWTQUTAKD-KRWDZBQOSA-N 453.951 4.664 0 50 JJAA CC(C)[C@H](NC(=O)Cc1ccc2ccccc2c1)c1nc(-c2nnc(-c3ccccc3)o2)no1 1875351960 OHYZNWGQLIRMIZ-QFIPXVFZSA-N 453.502 4.996 0 50 JJAA COc1ccc(CCNC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC 696064 NGDALKGMGOWVIX-UHFFFAOYSA-N 472.541 4.909 0 50 JJAA biogenic COc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccccc3C(C)C)c(=O)c2c1C 955615 PWHDWOZGPHRNPL-UHFFFAOYSA-N 490.585 4.789 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccccc2F)c1C 1168400 YGQDBDSIITZPFH-UHFFFAOYSA-N 470.522 4.951 0 50 JJAA COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O 1177091 WMLFDQMHIVRVHR-ZSOIEALJSA-N 487.702 4.900 0 50 JJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 1181565 IDTMXJHZDWKIQV-UHFFFAOYSA-N 471.517 4.848 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1208205 CRGBUIAKSHHPOL-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2980967 IEBWYEFQGMFWSD-UHFFFAOYSA-N 498.670 4.806 0 50 JJAA COc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1OC 11841376 VNUVPGZGJDXCQC-XMMPIXPASA-N 462.634 4.934 0 50 JJAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3cccc4ccccc34)CC[C@H]2N2CCOCC2)cc1 14881464 VOJTVZTYISGSCR-ABYGYWHVSA-N 487.644 4.790 0 50 JJAA COc1ccccc1CC(=O)N1CC[C@H]2[C@@H](CCCN2C(=O)c2ccc(Oc3ccccc3)o2)C1 43608742 NZGCTMUEVLKZBM-GMAHTHKFSA-N 474.557 4.776 0 50 JJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Cl)cc1Cl 239433149 XHCOOTMPBPAPBF-UEAOOUSWSA-N 496.346 4.591 0 50 JJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 245328188 TWCJORORZJHYNN-NVXDSCFRSA-N 457.530 4.802 0 50 JJAA Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 252493615 NEIOVBOUANKCRJ-INIZCTEOSA-N 490.423 4.861 0 50 JJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 257346971 JVPOBDYNYZIHLF-VEILXNFGSA-N 492.653 4.894 0 50 JJAA COc1cc(CN(C)c2ccc(C(=O)N[C@H]3COC4(CCCCC4)C3)cn2)ccc1SC 2325825379 NWLOYQLNOISRNW-HXUWFJFHSA-N 455.624 4.670 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C)cc2)cc1 660577 BLOZUBNLUFCWDT-UHFFFAOYSA-N 460.555 4.991 0 50 JJAA COc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(C)cc4)c(=O)n3n2)cc1 956041 UIXPLWZNEVKWAY-LFVJCYFKSA-N 491.576 4.535 0 50 JJAA NC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)sc2c1CCCC2 999638 JYIBEYBATQIBBB-WMLDXEAASA-N 489.523 4.835 0 50 JJAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1 1119724 BJCSYJXNRRZZIS-FQEVSTJZSA-N 493.629 4.611 0 50 JJAA Cc1ccc2[nH]nc(C(=O)NCc3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)oc3C)c2c1 11789357 WFOSRSZQELUPKY-UHFFFAOYSA-N 479.540 4.946 0 50 JJAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1csc(-c2ccccc2)n1 11812710 ZLEMJRQQZZWBGC-XMMPIXPASA-N 453.995 4.751 0 50 JJAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3)N(CCOC)Cc3cccnc3)CC2)c1C 12210184 XINWPWFHDQHCQN-SSEXGKCCSA-N 489.708 4.887 0 50 JJAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cc(F)cc(F)c4)CC3)C2=O)c1 14537109 AUJAFNLJGHYLCG-UHFFFAOYSA-N 485.575 4.819 0 50 JJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(CC[C@H](C)c5ccccc5)CC4)c3C2=O)cc1 14990703 ZRAANPUZVCQVSC-QFIPXVFZSA-N 483.612 4.807 0 50 JJAA Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 18209918 OMISKLSNHKSEHU-VQTJNVASSA-N 496.493 4.594 0 50 JJAA COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20357243 GEEMYGKAIYYEJP-UHFFFAOYSA-N 467.616 4.954 0 50 JJAA Cc1ccc(OCCN2CCN(c3nc(NCc4ccccc4)c4ccccc4n3)CC2)cc1 96503694 WVKMVDQBWQQFOI-UHFFFAOYSA-N 453.590 4.751 0 50 JJAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1 245329071 XMQDPPYUWKIJLS-QAQDUYKDSA-N 455.551 4.908 0 50 JJAA Cc1ccc(-c2nnc([C@@H](C)OC(=O)[C@@H](C)SCC(=O)Nc3ccc(F)cc3)o2)cc1C 1875351930 NSVZFMBTDBJGLU-HZPDHXFCSA-N 457.527 4.857 0 50 JJAA CCOC(=O)c1cc2cc(OC)c(OC)cc2c(-c2ccc(OC)c(OC)c2)c1C(=O)OCC 639967 JIJVTWUYNIJMNU-UHFFFAOYSA-N 468.502 4.895 0 50 JJAA C[C@@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 650608 PAASHMVWPOWGKZ-SECBINFHSA-N 454.401 4.544 0 50 JJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 704120 JSHBDQAQUFYCGG-UHFFFAOYSA-N 454.529 4.559 0 50 JJAA COc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)C(C)C)cc1 1147733 PGDDOEZXSGANOQ-XMMPIXPASA-N 459.546 4.649 0 50 JJAA COc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1Cl 1181416 YDGCAUWFDGWHJP-UHFFFAOYSA-N 481.142 4.733 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(Cl)cc5)o4)nc3c2c1C 2799280 QXDLQKAEEBIQIG-UHFFFAOYSA-N 454.895 4.926 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 3105555 LMJYOSFDDZDTGA-UHFFFAOYSA-N 452.532 4.533 0 50 JJAA CCc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(CC)cc3)cc2)cc1 9076335 ITISWYDLMIANTK-CLJLJLNGSA-N 464.606 4.515 0 50 JJAA COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Cl 13954766 BTJYZZUXJIXPGD-UHFFFAOYSA-N 474.344 4.810 0 50 JJAA O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)N2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14748766 SVLLXOAUUFNJFW-RPWUZVMVSA-N 459.565 4.678 0 50 JJAA O=C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1Cc1cc2c(cc1Cl)OCO2 14959966 OIUCHILFFSGYLP-UHFFFAOYSA-N 462.933 4.610 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(Cn4cc(Br)cn4)c3)sc21 20616150 YYJCCPZRMJXIRZ-UHFFFAOYSA-N 484.301 4.913 0 50 JJAA C[C@@H](NC(=O)c1ccc(Br)cn1)C(=O)N[C@H](c1cccc(Cl)c1)c1ccccc1F 2325828598 MAKHKUGHQOCCFV-ZUOKHONESA-N 490.760 4.661 0 50 JJAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1cccc3ccccc13)n2Cc1ccccc1Cl 634598 LAOADESIPCKSCI-UHFFFAOYSA-N 462.962 4.571 0 50 JJAA CCCOC(=O)c1c(NC(=O)[C@]2(C)CC2(Br)Br)sc(C)c1C 2091460 HEIQRZFOUFPTTJ-AWEZNQCLSA-N 453.196 4.766 0 50 JJAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2882815 CIGDUNAEOAZMCJ-UHFFFAOYSA-N 469.722 4.956 0 50 JJAA COC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1 3006389 DQQMGTLDIAJRKW-XMMPIXPASA-N 475.541 4.617 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(Oc3ccccc3)cc2)cc1 6244984 UIVSZZFMTVYSPW-UHFFFAOYSA-N 487.581 4.694 0 50 JJAA COc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)c1 11838866 KGBTZBAONXLPTF-RPBOFIJWSA-N 462.615 4.790 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(C)ccc3C)CC2)[C@H]1OCc1ccccn1 11912742 TUOLYJHIWAZPBC-IZLXSDGUSA-N 483.612 4.649 0 50 JJAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N(C)CCc3ccccn3)cc(NC(C)=O)c21 12156536 NRGMBZNNMMGAIK-UHFFFAOYSA-N 459.525 4.530 0 50 JJAA COC(=O)c1cc(CNC(=O)Cc2cccc(F)c2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12217217 HEHTWONOJIMMBB-UHFFFAOYSA-N 494.950 4.795 0 50 JJAA COc1cccc(CNC2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)c1OC 15006831 RRCWLXWLWQIDFX-OAQYLSRUSA-N 473.617 4.953 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cnn(C)c1C(F)(F)F 20214663 QSGKQWZMBNMMDL-UHFFFAOYSA-N 479.315 4.755 0 50 JJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3c(C)n[nH]c3C)ccc2c1 1776111859 UOBRDNTUDZUDOI-UHFFFAOYSA-N 471.513 4.722 0 50 JJAA Cc1ccc2c(Cc3nc(-c4cccc(S(C)(=O)=O)c4)nn3[C@@H](C)c3ccncc3)coc2c1 1875348654 XWXAPMWPYAJODT-SFHVURJKSA-N 472.570 4.998 0 50 JJAA COc1ccc(-c2cc(NC(=O)c3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)o3)ncn2)cc1 1875356647 OLKIIFRHISQPBO-UHFFFAOYSA-N 479.537 4.507 0 50 JJAA COc1ccc([C@@H]2CCCN2C(=O)[C@@H](N)Cc2cc3cc(Br)ccc3o2)cc1F 2325829863 UVONKFMKJUMGPP-OALUTQOASA-N 461.331 4.577 0 50 JJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(Br)c2)sc(C(C)=O)c1C 943520 IVOROSDKXCZREK-VQHVLOKHSA-N 466.353 4.859 0 50 JJAA Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@@H](C)C(=O)OCc3ccccc3Cl)c(=O)c12 955590 PCABJJTWMLCKPS-HNNXBMFYSA-N 481.961 4.977 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1OCc1ccccc1 958974 CLDMKTBDIBVBMY-VWLOTQADSA-N 467.529 4.793 0 50 JJAA COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc3n2)cc1 995989 FDFOMTGWJDPGAR-UHFFFAOYSA-N 453.542 4.881 0 50 JJAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 1161357 DDVXPGDYHSRIMW-UHFFFAOYSA-N 455.407 4.587 0 50 JJAA CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 1196266 FGDGQIQUAOABJB-UHFFFAOYSA-N 470.978 4.854 0 50 JJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)c1 2238935 GWRBPKPTDJEIQU-CLJLJLNGSA-N 468.513 4.517 0 50 JJAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccco5)n4N)cc3)sc2c1 2391187 KKNCVCDDHFIATF-UHFFFAOYSA-N 462.560 4.568 0 50 JJAA COc1cccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c([nH]c4ccccc43)c2=O)c1 2720723 UKVIULSSWOQQJY-UHFFFAOYSA-N 496.592 4.947 0 50 JJAA CCn1ncc(Br)c1CN(C)C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 2799131 RNSAQWAIRAGVAS-UHFFFAOYSA-N 458.143 4.900 0 50 JJAA COc1cc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1NC(=O)c1cccs1 2880118 YCEGKPOQKIUJFF-UHFFFAOYSA-N 454.401 4.826 0 50 JJAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 8432905 UUADPNSEOIDAHF-UHFFFAOYSA-N 456.586 4.891 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)n1 11911456 NCEYNOITGDHXGJ-OAHLLOKOSA-N 485.503 4.596 0 50 JJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1 12098011 QLNMIQNWERTFBG-ZHMUPQBKSA-N 476.514 4.975 0 50 JJAA Cc1ccccc1-c1cc(C(=O)NCc2nc(-c3ccccc3)cs2)cc(-n2cnnn2)c1 12211199 OVAWDCZAYFYZHI-UHFFFAOYSA-N 452.543 4.691 0 50 JJAA CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 12289595 FJKLHZQWUGBZHS-UHFFFAOYSA-N 452.576 4.648 0 50 JJAA N=C1S/C(=C/c2ccc(-c3cc(Cl)c(Cl)cc3Cl)o2)C(=O)N1c1nonc1N 12374931 OIPAZCAFQBLVNT-YFSGMEMOSA-N 456.698 4.928 0 50 JJAA O=C(NC1CCCC1)c1cc2cc(C3(O)CCN(Cc4ccc5nsnc5c4)CC3)ccc2o1 14992660 HDNQKYDWVRCVMW-UHFFFAOYSA-N 476.602 4.594 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc(OC(F)(F)F)c1 15000395 DLFFULXUPSAKET-MRXNPFEDSA-N 470.875 4.638 0 50 JJAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1 15835845 SSIHMMRATRCTTB-UHFFFAOYSA-N 488.959 4.606 0 50 JJAA CC(=O)Nc1c(C)ccc(CNC(=O)COc2ccccc2C(=O)Nc2cc(C)cc(C)c2)c1C 16193113 NSJBWNBVMPLANN-UHFFFAOYSA-N 473.573 4.826 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549733 JHEWYCSDCSUYTC-PIXQIBFHSA-N 495.362 4.512 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)c1 239222129 UKOJCNGVUDPZEE-LSZLRVSCSA-N 478.854 4.747 0 50 JJAA C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc3c(c2)-c2ccccc2C3)CC1 915259479 OVTAOXCFSGGUKH-LJQANCHMSA-N 450.542 4.827 0 50 JJAA O=C(COc1ccccc1C(=O)Nc1cccc(-n2ccnc2O)c1)Nc1cccc(C(F)(F)F)c1 920082593 NEHZCDZCQLWTDA-UHFFFAOYSA-N 496.445 4.867 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1OC 674882 UBRNVIPRURGCQN-GUYCJALGSA-N 452.458 4.874 0 50 JJAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccc(Cl)cc1 713458 FMDZSLSQMWZRGF-UHFFFAOYSA-N 457.964 4.613 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 1091385 IKJXZEAVVSLPCA-QQNJPBSNSA-N 472.338 4.589 0 50 JJAA O=C(CN1C(=O)S/C(=C\c2cc(Br)ccc2O)C1=O)c1ccc(Cl)cc1 1157865 XSTZYGCXNNFHAA-PXNMLYILSA-N 452.713 4.727 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 2994344 NJZWDOICDUCWDV-AWEZNQCLSA-N 455.169 4.892 0 50 JJAA CCOc1cc(NC(=O)[C@@](F)(OC)C(F)(F)F)c(OCC)cc1NC(=O)c1ccccc1 3672582 QUECLPVNWFWNKC-HXUWFJFHSA-N 458.408 4.549 0 50 JJAA CCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)cc1 8590384 CCUZRFCFDQRJLT-UHFFFAOYSA-N 494.544 4.570 0 50 JJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)[C@@H]3CC(=O)c5ccccc53)CC4)ccc2s1 11816082 UHPPEBGXSQXNJZ-WOJBJXKFSA-N 459.571 4.542 0 50 JJAA COc1cccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)c1OC 12098923 OXGGWOZGLZXVQN-NQIIRXRSSA-N 462.512 4.736 0 50 JJAA COCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 12152489 NCKVQTKXBGDJLW-UHFFFAOYSA-N 499.586 4.606 0 50 JJAA CC1(C)C[C@](CCNC(=O)CC[C@@]2(Cc3cccs3)CCC(=O)N2)(c2ccccc2)CCO1 12203035 XZGNPAATMFHAQL-SXOMAYOGSA-N 468.663 4.753 0 50 JJAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C)Cc3n[nH]c4c3CCCC4)c2n1Cc1ccccc1 12240444 ISFHRVYMOVGABL-UHFFFAOYSA-N 498.631 4.862 0 50 JJAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 19892056 AXUUHIMZRUEWRE-NKKJXINNSA-N 468.594 4.602 0 50 JJAA Cc1nc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)sc1-n1ccc(C(F)(F)F)n1 20608212 NDMOCAUVWNHMOT-UHFFFAOYSA-N 480.419 4.875 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@H]12 245237275 YROXJZNASOVXND-DXXZMKCOSA-N 495.025 4.768 0 50 JJAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc(C2CC2)nn1-c1ccccc1 1775972005 RUTSOGLLOUPYOQ-DEOSSOPVSA-N 476.580 4.919 0 50 JJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3cccnc3)ccc2c1 1848442611 CAXDMYBFWCLYNM-UHFFFAOYSA-N 454.482 4.777 0 50 JJAA CCCCOc1cc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)ccc1Cl 1875302843 JENTVERPKYLLJV-UHFFFAOYSA-N 457.423 4.992 0 50 JJAA Cn1cc(CC(=O)Nc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccn2)c(C(F)(F)F)n1 2325821179 ODHQQYJVICGCOY-UHFFFAOYSA-N 472.254 4.574 0 50 JJAA O=C(O)c1cc(Br)cc(NC(=O)c2cc3ccccc3n2Cc2ccncc2)c1 2325877306 OKGNFXBJEPSHIF-UHFFFAOYSA-N 450.292 4.798 0 50 JJAA COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1 625348 VSVLFUBOBNNPMW-UHFFFAOYSA-N 461.543 4.935 0 50 JJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 638149 KCDPCPURIMLULA-UHFFFAOYSA-N 477.948 4.774 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 982695 OOMPMACNKMNLHS-UHFFFAOYSA-N 490.931 4.987 0 50 JJAA COc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 1052738 JGKHIKDOYRUHNQ-UHFFFAOYSA-N 488.521 4.833 0 50 JJAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 1116898 SOCQXQXLPSYUBQ-CQSZACIVSA-N 479.385 4.640 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(C)cc2)cc1OC 1148587 DATZNPZTUXSHIX-UHFFFAOYSA-N 482.602 4.970 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2cc(Br)cs2)c(C(=O)OC(C)C)c1C 2731637 MISLYFIUHUPKHQ-UHFFFAOYSA-N 460.371 4.875 0 50 JJAA COc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)o1 2796270 OOBVFHWDUJDYIE-UHFFFAOYSA-N 456.861 4.552 0 50 JJAA CCOC(=O)c1c(NC(=O)C(C(F)(F)F)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C 3619645 FXNALQAVLNTVOW-UHFFFAOYSA-N 474.423 4.539 0 50 JJAA O=C(NCc1ccncc1)Nc1ccc(Cc2ccc(NC(=O)NCc3ccncc3)cc2)cc1 5390462 BTFJIFQBOLNIIX-UHFFFAOYSA-N 466.545 4.711 0 50 JJAA COc1cc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc(OC)c1 8609162 UJRSYGAGKOEWJA-UHFFFAOYSA-N 467.884 4.512 0 50 JJAA COC(=O)[C@@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1ccc3cccnc3c1)CC2 11913682 JGDMHORIFGZZDA-MHZLTWQESA-N 493.607 4.944 0 50 JJAA Cc1ccc2c(C)nc(N3CCC(C(=O)NCCc4ccccc4C(F)(F)F)CC3)nc2c1 12135756 IXPLKGVOEJQEJR-UHFFFAOYSA-N 456.512 4.841 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14884992 HTTLTCPRFSRDBV-ZJYVBTJHSA-N 456.634 4.724 0 50 JJAA Cc1cc(NCCCN2CCOCC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 15670906 INQPBQZKRRVRRC-UHFFFAOYSA-N 453.896 4.511 0 50 JJAA CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 64857975 OKXNVRDMSRTJEN-FFKVAXMCSA-N 498.538 4.636 0 50 JJAA in-vitro COCc1c(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 104358511 DDWAVCGJSPBAFZ-TUNNFDKTSA-N 467.009 4.531 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccccc2OC)cc1OC 263586392 UADYHORHXQRQJQ-INIZCTEOSA-N 474.465 4.632 0 50 JJAA biogenic CC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685950004 YJNNGJBCOWKWCQ-SFHVURJKSA-N 480.561 4.722 0 50 JJAA O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCCC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 1875309685 IOQNHSJBTWBDGK-QHCPKHFHSA-N 478.589 4.685 0 50 JJAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)N[C@H](CO)c2ccc(C(F)(F)F)cc2)n1 1875330489 ZQXZYNVUTBWVGB-LJQANCHMSA-N 459.468 4.661 0 50 JJAA O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H](Nc2ccnc3cc(Cl)ccc23)C1 2325862331 QKVFFZBHIMKZJE-INIZCTEOSA-N 480.815 4.916 0 50 JJAA CCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1ccccc1 624146 ODMRTZFULCVLCH-UHFFFAOYSA-N 491.407 4.686 0 50 JJAA Cc1cccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)c1C 633925 SWKKCZZMBTYSAC-UHFFFAOYSA-N 497.365 4.782 0 50 JJAA O=C(Nc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cnn1-c1ccccc1)c1ccco1 751901 PKQAWOJRLSLUJP-UHFFFAOYSA-N 454.530 4.813 0 50 JJAA O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825590 FPOZAKWPCSCIFN-UHFFFAOYSA-N 465.229 4.701 0 50 JJAA COc1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc(OC)c1OC 998991 NXXNVRTZCWKFAL-UHFFFAOYSA-N 462.296 4.899 0 50 JJAA CC(=O)c1cccc(N(CC(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(C)(=O)=O)c1 1058254 ROKFCCHVXWNRKE-UHFFFAOYSA-N 480.630 4.834 0 50 JJAA COc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 8829919 BEAFBYGJBLTDLK-UHFFFAOYSA-N 468.619 4.568 0 50 JJAA aggregator Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)c1ccc2[nH]cnc2c1 12242471 NFXLOCBCIGHYER-UHFFFAOYSA-N 495.539 4.864 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCc3ccccc3C2)c(CCc2ccccc2)n1Cc1ccncc1 14998183 BISNWDYVCYQHBC-UHFFFAOYSA-N 463.581 4.584 0 50 JJAA O=C(NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1)[C@H]1Cc2ccccc2O1 19744251 OQWCVYOPSSCALO-GDLZYMKVSA-N 468.597 4.865 0 50 JJAA Cc1cc(C)c(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3Br)CC2)c(C)c1 225537996 KHGMKBOHYUSVGX-UHFFFAOYSA-N 451.430 4.502 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4C[C@H](C)CC[C@H]4C)cc3N2)cc1OC 239402826 RFDPGIGDVBPOOW-DHYLWCPWSA-N 466.504 4.821 0 50 JJAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)c1ccc3[nH]c4c(c3c1)CCCC4)C2 299799812 SXVLNUDERQAXAS-UHFFFAOYSA-N 498.652 4.869 0 50 JJAA CCOC(=O)N(CCCOC)c1c(C(=O)c2ccc(F)nc2)oc2ccc(Br)cc12 498050469 AOEJTFSCOHKZIQ-UHFFFAOYSA-N 479.302 4.960 0 50 JJAA in-vitro COc1cc(-c2nc(-c3cc(Br)ccc3O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526652 QQPVMZRNEVTCGD-UHFFFAOYSA-N 485.290 4.560 0 50 JJAA O=C(N[C@@H](C(=O)N1CCCCC1)c1ccccc1)c1cc2ccc(Br)c(F)c2[nH]1 2325869342 JWIQAKQXXRGKOY-HXUWFJFHSA-N 458.331 4.553 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc(C)c1C 944176 QYYLQMWPDIZSAI-UHFFFAOYSA-N 472.357 4.582 0 50 JJAA CCOc1ccc(CC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1OCC 1116128 SWRZRHCCRIGICX-UHFFFAOYSA-N 452.576 4.725 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(NC(C)=O)cc1 1130959 LUARVCMSAUHUSO-UHFFFAOYSA-N 463.485 4.673 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 1152554 HGUVQNNWVPFEDW-UHFFFAOYSA-N 450.969 4.558 0 50 JJAA Cc1nc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)sc1C(=O)Nc1ccccc1 2220263 HESNQMCDLAORBY-UHFFFAOYSA-N 471.589 4.705 0 50 JJAA O=C(N[C@@H](Cc1cccc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243677 CALGTIKYXVBTAO-QFIPXVFZSA-N 466.331 4.984 0 50 JJAA in-vitro COc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc2c1OCO2 11881434 KESCYAGOUALCNJ-AREMUKBSSA-N 473.617 4.774 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCCC[C@@H]3c3cccnc3)c21 12213648 WADZHVSBQZJUGC-RUZDIDTESA-N 489.620 4.964 0 50 JJAA COC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@]2(C)C(=O)c1ccc(Br)cc1 12384140 PXHYMNLBLXZYJA-IEXUWNMDSA-N 465.299 4.667 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc(OC)c(C)c3C)cnc21 14536698 NUMAQMDEKCPSQL-UHFFFAOYSA-N 496.608 4.691 0 50 JJAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)c1 14945364 HLANKMQKJJFNNQ-UHFFFAOYSA-N 481.965 4.731 0 50 JJAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 15276449 RMEBLBDZRGUWLZ-PXNSSMCTSA-N 458.484 4.836 0 50 JJAA Cc1ccnc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)c1 15930360 QLLLCFAYFWUPPJ-UHFFFAOYSA-N 464.982 4.967 0 50 JJAA O=C(c1ccc(I)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20166870 LUDSFKFBCPASAL-UHFFFAOYSA-N 482.365 4.839 0 50 JJAA COC(=O)c1sc2cc(NC(=S)N3CCN(c4ccccc4O)CC3)ccc2c1Cl 20220589 TWLYKEMSOCHWFT-UHFFFAOYSA-N 461.996 4.566 0 50 JJAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1Cn1nnc2ccccc21 22184749 YRZWHERKXINQTO-AREMUKBSSA-N 465.513 4.848 0 50 JJAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCC2CCCCC2)CN1Cc1cccc(Cl)c1 23158310 OAFQVZQIXIYHRN-RPBOFIJWSA-N 498.067 4.540 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 238923837 PKKVEPJHYSGKOU-NJDAHSKKSA-N 482.945 4.629 0 50 JJAA CNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1 584905460 VUIITYLFSAXKIQ-UHFFFAOYSA-N 458.606 4.545 0 50 JJAA in-vitro O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 1248703721 FSKSZHRSWMPXOS-UNMCSNQZSA-N 454.578 4.774 0 50 JJAA CO[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1Cl)c1ccc(Br)s1 2325823715 BKHPUWWUZDCAOJ-XLKFXECMSA-N 450.713 4.561 0 50 JJAA CCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)cc3)n2-c2ccccc2)cc1 732267 HHMHKTXBQFDGRJ-UHFFFAOYSA-N 474.586 4.750 0 50 JJAA COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 1118131 SCSFRLBRFNTNDF-UHFFFAOYSA-N 452.576 4.961 0 50 JJAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 1137192 YMUWKNUPMCXWGS-UHFFFAOYSA-N 454.514 4.740 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Br)cc2)cc1 1144970 HRGKQBYHDCWFRV-UHFFFAOYSA-N 459.365 4.835 0 50 JJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21 2381531 GJNVYCCWYGSTRP-UHFFFAOYSA-N 472.574 4.526 0 50 JJAA aggregator CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 2953989 BJKDTWOFXOAFAV-UHFFFAOYSA-N 451.939 4.599 0 50 JJAA COc1cc(OC)cc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2F)c1 3003358 OCUHFLCPQSCRPV-UHFFFAOYSA-N 494.494 4.705 0 50 JJAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1 3105470 JMZXGSIPHUCNAZ-ZDUSSCGKSA-N 465.406 4.843 0 50 JJAA COc1ccccc1CCC(=O)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 11786894 FCBKJUQFZWQNGU-SANMLTNESA-N 460.574 4.810 0 50 JJAA Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)c1ccnc(Cl)c1 11790119 HHLUCRZKVAXKLT-UHFFFAOYSA-N 496.976 4.570 0 50 JJAA CC[C@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCC(c3ccccc3)CC2)c1 11979379 AOGOBHRLQRHQPF-NRFANRHFSA-N 463.622 4.855 0 50 JJAA CCC[C@]1(C2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14885955 BPGLRWXJATWHBR-GGXMVOPNSA-N 475.633 4.835 0 50 JJAA Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1 1466687962 QYIAJQKQRSMKCK-UHFFFAOYSA-N 457.939 4.525 0 50 JJAA NC(=O)N[C@H](CC(=O)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1 2325825550 UTCVCSPCTHPSOZ-ZJSXRUAMSA-N 484.383 4.934 0 50 JJAA CCn1c(S[C@H](C(N)=O)c2cccc(Br)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2325853420 OZCOTHBRDLRPEG-DIFFPNOSSA-N 492.464 4.684 0 50 JJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cc(C)cn2c1C(=O)c1ccc(CC)cc1 706031 GHWRPNNKOPEFMW-UHFFFAOYSA-N 489.659 4.717 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccccc3)c2c1=O 947738 RYXMLPNWWXGHKQ-UHFFFAOYSA-N 451.573 4.884 0 50 JJAA COc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 980288 GLPJQGWFIFRHGR-GOSISDBHSA-N 470.616 4.781 0 50 JJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1 1124529 GBRXPUOKTJIELA-UHFFFAOYSA-N 475.364 4.645 0 50 JJAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC 1474774 JXLSKOMWCHGWQI-UHFFFAOYSA-N 481.961 4.787 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(C(C)C)cc2)cc1 4646014 NVRSRFXCNMFVMC-UHFFFAOYSA-N 466.559 4.651 0 50 JJAA CCn1c(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2c2ccccc21 8599334 JPCMWMNVIDFGOM-UHFFFAOYSA-N 451.979 4.852 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Cl 8892285 BGHAJECVPPLIMK-UHFFFAOYSA-N 483.922 4.539 0 50 JJAA O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 9046436 MKPLWDFWJKCWQQ-UHFFFAOYSA-N 464.565 4.722 0 50 JJAA C[C@H](CN1CCCCC1)NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 12383491 YCFSCTSMWHIZHJ-MRXNPFEDSA-N 453.384 4.664 0 50 JJAA CCN1CCC(Nc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)CC1 14534828 SSJRBUGEURKVIT-UHFFFAOYSA-N 491.636 4.556 0 50 JJAA COc1ccc(CN2CCN(Cc3cccc(Br)c3)CC2)cc1Br 19782020 OHHHCBPODBTRGL-UHFFFAOYSA-N 454.206 4.538 0 50 JJAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19866683 JHHIXGLXXYXLMO-UHFFFAOYSA-N 451.526 4.589 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4cccc(OC)c4OC)CC3)ccc21 19900180 QGNNFTVETTXQKY-UHFFFAOYSA-N 457.574 4.790 0 50 JJAA CC(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2n1C)N1Cc2ccccc2C1=O 252499020 RTTXWCSAOCCETA-AZGAKELHSA-N 466.585 4.654 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)ccc1OCC(=O)O 253412380 QUWHRERQWXSXLV-LJQANCHMSA-N 486.476 4.681 0 50 JJAA biogenic CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC)c(OCC)c5)no4)cc3CO2)cc1 263616765 KKWLDPRCFISKTH-HSZRJFAPSA-N 462.506 4.678 0 50 JJAA C[C@@H]1CN(C(=O)c2ccc(CNC(=O)N3CC4(CCCC4)c4c(F)cccc43)cc2)C[C@@H](C)O1 409553603 IZFHZUNENNMTPV-RTBURBONSA-N 465.569 4.617 0 50 JJAA Cc1noc2nc(C(C)C)cc(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)c12 1775968569 SJPYQIKTEARXIF-NRFANRHFSA-N 468.557 4.824 0 50 JJAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)N3CCC(CCc4ccccc4)CC3)cc2)C1 1875312627 HKNJDJKYZNFXIG-NRFANRHFSA-N 469.651 4.984 0 50 JJAA Cc1cccc([C@@H](C(=O)N(C)[C@H]2CC[C@@H](n3cc(CCCO)nn3)CC2)C2CCCCC2)c1 1875337692 CPPFYCXZAZRIKH-NXCFDTQHSA-N 452.643 4.818 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2)c(C(=O)OC(C)C)c1C 1218495 JBPNAPMWXHZEMN-UHFFFAOYSA-N 466.987 4.775 0 50 JJAA Cc1ccc(S(=O)(=O)NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 6245630 KIFLTGCPHWNRSZ-KRWDZBQOSA-N 463.386 4.749 0 50 JJAA Cc1ccc(CN(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)cc1 11787394 AVUUHEISSNHMKU-SANMLTNESA-N 452.982 4.636 0 50 JJAA CCCN(C[C@@H]1CCCO1)C(=O)c1cc(NC(C)=O)cc2nc(-c3cccc(OC)c3)n(CC)c12 11964372 PHFXAKLOQLTWGX-QFIPXVFZSA-N 478.593 4.721 0 50 JJAA O=C(NCc1ccco1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 13130998 CXYCCXJOVBCIBB-JKSUJKDBSA-N 469.261 4.829 0 50 JJAA CC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1 13642451 IDZIQMKGICTAIJ-HNNXBMFYSA-N 462.472 4.837 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 14994024 GYGLWQRAPMTWMJ-UHFFFAOYSA-N 484.552 4.575 0 50 JJAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 16248771 LACOSAHAQPMAMT-UHFFFAOYSA-N 469.009 4.664 0 50 JJAA COc1ccccc1[C@H]1CN(CC(=O)N[C@H](CCn2ccnc2)c2ccccc2)Cc2ccccc2O1 104548652 BXQJVHWWXBQJOX-GGXMVOPNSA-N 496.611 4.775 0 50 JJAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N3CCCN3[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 138556885 NKBSJPBWGADGGE-RCCFBDPRSA-N 471.171 4.836 0 50 JJAA O=C(NCCC[C@@H](NC(=O)C12CCC(F)(CC1)C2)c1ccccc1)C1SCCCS1 1875347815 TUCSDWHSXNSBSU-WDGBRCNXSA-N 450.645 4.609 0 50 JJAA Cc1ccccc1O[C@H](C)C(=O)N1CCN(C(=O)C(C)(C)c2csc(-c3cccs3)n2)CC1 2325829442 KGNBCVGYBAAYFQ-GOSISDBHSA-N 483.659 4.596 0 50 JJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(F)c(Cl)c2F)n1 2325863038 RIBQHUZTXLFEMV-UHFFFAOYSA-N 452.642 4.863 0 50 JJAA O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 624626 ZRQCZDZMWIWLQS-UHFFFAOYSA-N 475.595 4.995 0 50 JJAA O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 784710 TUMQOOYLVKTTND-UHFFFAOYSA-N 477.442 4.633 0 50 JJAA C[C@H](Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)Nc1ccc(Br)cc1 938041 PKHJIIYVOWINEC-KRWDZBQOSA-N 467.363 4.828 0 50 JJAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 1198353 JXPIPZOUBBRAOM-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 2850975 BIGGXXKSJLGGPR-UHFFFAOYSA-N 459.575 4.672 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccccc2)cc1 2851322 YLURWGJWURPUSG-UHFFFAOYSA-N 464.465 4.902 0 50 JJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(OCCO)c2)CC1 12281631 DZBLHVNZJRADLI-AREMUKBSSA-N 478.658 4.715 0 50 JJAA COc1cccc(CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(Cl)cc34)CC2)c1 13153096 KVHJKDJSKPLFQJ-UHFFFAOYSA-N 472.976 4.917 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)CSC)cnc2n1Cc1ccccc1 14530586 HIYMURMXAWMENB-MRXNPFEDSA-N 478.574 4.880 0 50 JJAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)c(Cl)cc1OC1CCCC1 16448237 UXDOLSMDJNKHSQ-QFIPXVFZSA-N 455.942 4.937 0 50 JJAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@@H](NC1CCN(Cc2ccccc2)CC1)CC3 20149334 MFRSGGUGSMJZLJ-NRFANRHFSA-N 462.663 4.685 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 22185093 UPFUZRUYGRAKDQ-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 216288936 ZBYJZCKAAWONOE-FVCGPZGOSA-N 475.970 4.646 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 226897245 RFRWHEDZKXSNMV-YTFSRNRJSA-N 493.357 4.504 0 50 JJAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)NCc2ccon2)C1 299756809 HLTAVYUCPAAQDM-GOSISDBHSA-N 490.585 4.661 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cc4ccccc4n(C)c3=O)C2=C1O 888089130 KFKBHSMJWUKFGT-XMMPIXPASA-N 466.541 4.924 0 50 JJAA CC1=CC2(CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)OCC1 1704302365 ICPGXCPLFSBJKY-UHFFFAOYSA-N 462.515 4.620 0 50 JJAA Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCn4cccc4[C@@H]3c3ccccc3)c2)c1 1875334251 HHUZNCFMVAHOIC-SANMLTNESA-N 471.582 4.843 0 50 JJAA C[C@@H](CO)[C@@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)[nH]n1)c1ccc(Br)cc1 2325875970 HICOYGAAGUDDLY-HXPMCKFVSA-N 482.300 4.958 0 50 JJAA COC(=O)[C@@H]1Cc2c(F)cccc2CN1C(=O)c1ccc(-n2ncc3ccccc32)cc1Cl 2325876991 GWWQWDGJUTYQLI-QHCPKHFHSA-N 463.896 4.558 0 50 JJAA COc1ccc(CCNC(=O)COc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)cc1OC 953547 AISFEMIEURLYDL-UHFFFAOYSA-N 482.964 4.656 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl 1196418 LAPYTORWOJZLMV-UHFFFAOYSA-N 479.783 4.833 0 50 JJAA COCCCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(C)cc1 2677568 XWRIHSJZZOYZJX-CJLVFECKSA-N 452.938 4.832 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1 11965524 XTQFBDDTVZEHDC-URXFXBBRSA-N 472.614 4.623 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](C(=O)Cc3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12244891 HUBFDAPZZPZLTB-DLFZDVPBSA-N 482.624 4.862 0 50 JJAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3cc4ccccc4o3)CC2)N1CCc1ccccc1 14535041 XYDOERFZQOTQEW-UHFFFAOYSA-N 494.595 4.870 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H](C)CCc3ccccc3)cnc21 14541334 SVTZOAKGHDLALS-SFHVURJKSA-N 490.560 4.748 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CSC)cnc2n1CCc1c[nH]c2ccccc12 14749949 LEXYSFZJBXHHOK-HNNXBMFYSA-N 479.606 4.669 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(O)cc2)CC1 14992735 VUWFWSKUSYTAIS-MHZLTWQESA-N 450.602 4.529 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N3CCSCC3)c2-c2cccs2)nc1-c1ccc(F)cc1 14996154 OEFRXGRBMDBRIB-UHFFFAOYSA-N 465.579 4.694 0 50 JJAA O=C(COc1ccccc1C(=O)NCCOc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 16381624 OBOISYONQNTBLZ-UHFFFAOYSA-N 483.008 4.613 0 50 JJAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(Cc2ccccc2)CC1 19860628 NODDDPXBYRSOJC-UHFFFAOYSA-N 498.574 4.698 0 50 JJAA COc1cccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 170612511 XYUNZJTVMAJRSX-QGZVFWFLSA-N 494.798 4.770 0 50 JJAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)c1ccc2c(c1)OCO2 229476044 QJBKVMLCOAHQTF-NMXJZEHHSA-N 474.469 4.581 0 50 JJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(C)cc3)C2)c1 241644273 PPPSKBZVCQACCS-DEOSSOPVSA-N 497.642 4.605 0 50 JJAA O=C1CCCc2ccc(NS(=O)(=O)c3csnc3-c3cccc(C(F)(F)F)c3)cc2N1 1875336468 FRVAWPUWHJXYLM-UHFFFAOYSA-N 467.494 4.905 0 50 JJAA CN(C[C@@H]1CCN(C(=O)C[C@@H]2CCC[C@@H]3CCCC[C@H]32)C1)c1nccc2c1C(=O)OC2(C)C 1875338040 MHCOBMHPUPUTOI-XSDIEEQYSA-N 453.627 4.768 0 50 JJAA COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccccc1 1140269 FCTZSCQNFPCRJU-UHFFFAOYSA-N 491.363 4.519 0 50 JJAA O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 1196861 MHEXHXLDCXLYMF-UHFFFAOYSA-N 486.796 4.736 0 50 JJAA CCSc1nnc(-c2ccc(C)c(S(=O)(=O)NCc3cccnc3)c2)c2ccccc12 2827096 ATVCHFSHJIOSEA-UHFFFAOYSA-N 450.589 4.591 0 50 JJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)cc(OC)c1OC 9559823 UVRBGXUWWCZPAQ-HQVVEAJESA-N 455.551 4.997 0 50 JJAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)ccc1F 11871853 VZTBDAMHKODAEZ-HHHXNRCGSA-N 482.619 4.971 0 50 JJAA COc1cc(C)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1C 11982903 OCVFUQPASIOYIO-MHZLTWQESA-N 474.649 4.641 0 50 JJAA CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC1 12412373 NPUJAUBPYSKYMQ-UHFFFAOYSA-N 480.939 4.780 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1 14731969 URRDOKISQIQCJI-HSZRJFAPSA-N 490.604 4.928 0 50 JJAA CCOC(=O)c1sc(N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 16790509 CPTCCPHIALRECO-KRWDZBQOSA-N 487.833 4.680 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 137665946 WBODFGCOJUDTNL-RBZQAINGSA-N 478.932 4.717 0 50 JJAA COC(=O)[C@H]1[C@@H]2CC[C@H](OC(=O)c3ccccc3)[C@@]2(C)CC[C@H]1[C@]1(C)CC[C@H](OC(C)=O)CC1=O 257359107 YMMQOEYGZAAUQL-IYDLBHJASA-N 484.589 4.519 0 50 JJAA C[C@H](OC(=O)CCc1nnc(-c2cc3ccccc3o2)o1)C(=O)N(C)Cc1nc2ccccc2s1 726218912 PMDDVSBIHPPPLI-HNNXBMFYSA-N 490.541 4.615 0 50 JJAA O[C@](Cc1nc(-c2ccc(Br)o2)no1)(c1nc2ccccc2s1)C(F)(F)F 904630601 VCHSLOXHDYUQMR-OAHLLOKOSA-N 460.231 4.694 0 50 JJAA COC(=O)Cc1ccccc1C[C@H](C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1 958719686 ZVPUCBCWASYYAI-NRFANRHFSA-N 487.474 4.894 0 50 JJAA C[C@H](c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1)N(C)Cc1cn(-c2ccccc2)nc1-c1cccs1 1875256391 MXYXUDRMYAFCLT-GOSISDBHSA-N 482.617 4.557 0 50 JJAA COc1ccc([C@H]2CCCN2C(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)cc1OC 1875257314 HLPJCSADNDKWJS-MRXNPFEDSA-N 484.647 4.625 0 50 JJAA Cc1ccc(-c2csc3ncn(Cc4nc([C@H]5CCC(=O)N(c6ccccc6)C5)no4)c(=O)c23)cc1 1875268241 VGJMXZPWUDTPKK-IBGZPJMESA-N 497.580 4.775 0 50 JJAA COc1cccc2sc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)nc12 1875309211 YJFXOLCOXLFUES-UHFFFAOYSA-N 492.557 4.874 0 50 JJAA C[C@H](NC(=O)NCc1cn(-c2ccccc2)nn1)c1nc(-c2ccc(Br)cc2)cs1 1875359232 YTTZWAFQQGYXIW-AWEZNQCLSA-N 483.395 4.714 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cn4)c3N2)cc1OC 1068554 KRYAIWJUFRCVLO-WMLDXEAASA-N 481.862 4.861 0 50 JJAA O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1 1108675 VMZQOQFCTRQFBW-UHFFFAOYSA-N 451.438 4.596 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 1122159 DBXLAGFVZFJJFS-CQSZACIVSA-N 477.512 4.539 0 50 JJAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCC1)Cc1ccccc1-2 1761080 CZWZLKCHSCFZPN-UHFFFAOYSA-N 476.598 4.931 0 50 JJAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 2858471 IRQBPULJZBXNCF-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(Cl)cc2Cl)cc1 3004512 YNCATDSWAOBEKT-UHFFFAOYSA-N 491.440 4.852 0 50 JJAA CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)c1C 11999712 NNCRVRYLVJBKCV-RPBOFIJWSA-N 478.662 4.615 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)CCc2scnc2C)C1 12247625 VHZUVTXPHLDATB-LJQANCHMSA-N 453.637 4.576 0 50 JJAA CCCCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 13949373 ANBRYVFVSBKOQB-OALUTQOASA-N 464.653 4.782 0 50 JJAA CN(Cc1cscn1)[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15008334 KFKDUMFWNIPGIK-IBGZPJMESA-N 450.633 4.537 0 50 JJAA C[C@@]1(C2CCN(Cc3ccccc3-c3ccco3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 299798656 QXGLTALKAYFCOP-MHZLTWQESA-N 461.537 4.808 0 50 JJAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)c3onc4c3CCCC4)c(C)o2)c1 426684588 XPWKABYSDRCEFA-UHFFFAOYSA-N 460.490 4.601 0 50 JJAA CC(C)(C)OC(=O)N[C@H]1CCc2ncc(NC(=O)NC[C@H](O)c3ccc(Cl)c(Cl)c3)cc2C1 1875326340 GYPZFIPUCIBGSC-YWZLYKJASA-N 495.407 4.626 0 50 JJAA CCCCC1CCC(c2cc(=NC(=O)CCc3c(C)nc(-c4cccnc4)nc3O)[nH][nH]2)CC1 1875329821 FMDJKSWFEOIPMC-UHFFFAOYSA-N 462.598 4.733 0 50 JJAA Cc1cc(Cl)nc(C(=O)N(C)[C@H]2CCCN(C(=O)c3c(Cl)cncc3Cl)CC2)c1 1875383553 YUZJSNJYNKBBMK-ZDUSSCGKSA-N 455.773 4.512 0 50 JJAA Brc1ccc(-c2cn3nc(Cn4nnc(-c5ccccc5)n4)n4c3c2CCCC4)cc1 623083 RVINHMXPLDULLW-UHFFFAOYSA-N 474.366 4.603 0 50 JJAA Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1C 683418 HWTIFZYJUJRGHM-UHFFFAOYSA-N 487.419 4.896 0 50 JJAA O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1)NC[C@H]1CCCO1 1104218 RHRLJBVMQFLFLG-LJQANCHMSA-N 495.601 4.641 0 50 JJAA CCOc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)cc1 2721813 NDJJHIQTJPVCDV-UHFFFAOYSA-N 484.555 4.897 0 50 JJAA Cc1cc(C(F)(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2730634 CJTSDAIYNNRECN-UHFFFAOYSA-N 453.881 4.752 0 50 JJAA CCOC(=O)C1=C(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)NC(=O)N[C@H]1c1cc(C)ccc1C 12412501 XDRMFTDUKASQOT-YFGCWATCSA-N 465.638 4.669 0 50 JJAA Cc1nc(CN(C)C(=O)c2c(Cc3ccccc3C)n(Cc3ccccn3)c(C)cc2=O)cs1 12455551 MHVJMERNRGCRRU-UHFFFAOYSA-N 472.614 4.536 0 50 JJAA COc1ccccc1CN1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 13894235 TWRNEJFEPSEJTR-UHFFFAOYSA-N 483.656 4.841 0 50 JJAA Cc1nc(NCc2ccc3nsnc3c2)sc1-c1ccn(C[C@H]2COc3ccccc3O2)n1 14992130 ALYJPZYUHAIBDJ-INIZCTEOSA-N 476.587 4.772 0 50 JJAA CCOC(=O)C1CCN(C(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1 16212437 ZPSCKUFVLBBCKZ-UHFFFAOYSA-N 498.612 4.726 0 50 JJAA O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 20533849 LJJYEQCNQPWULR-UHFFFAOYSA-N 469.516 4.775 0 50 JJAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc2ccccc12 96316576 UVSZNZCOBJRENH-NDEPHWFRSA-N 475.592 4.879 0 50 JJAA CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 263620729 LZHXZCVDLATFAR-UHFFFAOYSA-N 463.645 4.558 0 50 JJAA in-vitro COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](CCSC)c1nc2ccccc2[nH]1 334162646 WCVYLZQRMKLWOR-HXUWFJFHSA-N 465.575 4.530 0 50 JJAA Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)C2)n1 919848161 NONFFJWFPZJPSS-NRFANRHFSA-N 481.552 4.963 0 50 JJAA Cc1nn(C(=O)CNS(=O)(=O)c2ccccc2)c(-c2ccccc2)c1Sc1ccccc1 955207 MNRFXACXPJRBGL-UHFFFAOYSA-N 463.584 4.628 0 50 JJAA COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nc(-c2ccc(I)cc2)cs1 985788 OREMGQURMJJGFD-KRWDZBQOSA-N 494.310 4.713 0 50 JJAA CC(C)c1ccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1 1115255 MPKXZXAITPKCHG-UHFFFAOYSA-N 485.631 4.736 0 50 JJAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 1128991 RCIHGWIFQPIOTE-UHFFFAOYSA-N 459.413 4.885 0 50 JJAA Cc1ccc(CSCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2815212 FLOPKLPFCYPBPA-OAQYLSRUSA-N 498.670 4.991 0 50 JJAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 8995174 SJYAHBZSMSHSIC-SWLSCSKDSA-N 471.233 4.857 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccncc2)CC1 12247740 BIFVCYUDXDVIPF-RUZDIDTESA-N 477.630 4.697 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@H]2CCCN(C)C2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 14994382 LSNPKBWELAYNGL-KOSHJBKYSA-N 479.671 4.669 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)cc1 17180994 OEAKVBFHPYIGKU-UHFFFAOYSA-N 452.561 4.832 0 50 JJAA Cc1cc(NC(=O)c2cn(C)nc2C(=O)Nc2cc(C)nc3ccccc23)c2ccccc2n1 20616770 JUCNTLMOVDVKCG-UHFFFAOYSA-N 450.502 4.638 0 50 JJAA O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)Nc1ccc(F)c(F)c1 20998760 ASKXAZRFZMKJQQ-YADARESESA-N 477.983 4.560 0 50 JJAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(C)c1Cl 239275145 BGCCQMNSQFNALW-CLZKWMEGSA-N 475.972 4.527 0 50 JJAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 245256341 PHLVDRCAIMVQQZ-NAVOZUGXSA-N 477.992 4.663 0 50 JJAA Cc1ccc(-c2nn3ccn(Cc4nc(-c5cccc(Cl)c5)oc4C)c(=O)c3c2CO)cc1 263619443 YRQQAZVUUWHTLG-UHFFFAOYSA-N 460.921 4.629 0 50 JJAA Cc1nc(-c2ccccc2NC(=O)c2cccc(C(=O)Nc3ccccc3-c3noc(C)n3)c2)no1 915866569 LEDCDSWIJCSMDV-UHFFFAOYSA-N 480.484 4.908 0 50 JJAA C[C@H](c1cccc(NC(=O)C[C@@](C)(C(=O)O)c2ccc(Cl)c(Cl)c2)c1)N1CCOCC1 1875324205 MCNORHRYVLQLKZ-IQMFZBJNSA-N 465.377 4.758 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 636752 QFIPLAJPEJMKNU-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1Br 738409 RCAIWCNZGZUPCW-UHFFFAOYSA-N 464.363 4.664 0 50 JJAA O=C(C[C@H]1C(=O)N(c2cccc(F)c2)C(=O)N1CCc1ccccc1F)Nc1cccc(F)c1 1070682 KTSSQFAAMQJFTF-QFIPXVFZSA-N 467.447 4.513 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nc3ccccc3c2=O)cc1 1088891 OGODCAGCXCCEBK-UHFFFAOYSA-N 475.570 4.914 0 50 JJAA O=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1 2571889 FMWLYDDRYGOYMY-DEOSSOPVSA-N 459.498 4.502 0 50 JJAA in-vitro BrC12CC3CC(Br)(CC(C1)C3(Br)Br)C2 3121401 KMMLSHQAUHBYIG-UHFFFAOYSA-N 451.822 4.964 0 50 JJAA COc1ccc(Cc2n[nH]c(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2)cc1 9261689 UNAZOWRGRWILDP-UHFFFAOYSA-N 451.577 4.567 0 50 JJAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)CC1 12024520 MQNZEQNNBNPFIM-UHFFFAOYSA-N 497.561 4.979 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@H](C)c2nccs2)c(CCc2ccccc2)n1Cc1ccccn1 12244193 ZKIDRBLGHFFPEZ-HXUWFJFHSA-N 472.614 4.675 0 50 JJAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cc1 14750598 DQEZIBFQPLQGSY-UHFFFAOYSA-N 483.612 4.737 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1O 16115608 WXUIAYMCEUXEDV-YVLHZVERSA-N 491.363 4.537 0 50 JJAA O[C@@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccc2Cl)CC1 19831847 UKKDXWREHHIBPQ-HXUWFJFHSA-N 475.814 4.818 0 50 JJAA Cc1sc2[nH]c(=S)n(NC(=O)COc3ccc(F)cc3F)c(=O)c2c1-c1ccccc1 20295177 GHJOQCIVYZAEOM-UHFFFAOYSA-N 459.499 4.523 0 50 JJAA COc1ccc(F)cc1CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 54074877 YFKYYHSAGJANTL-UHFFFAOYSA-N 452.530 4.967 0 50 JJAA CCCCOc1ccc(-c2cncc(C(=O)NCc3cccnc3N3CCOCC3)c2)cc1Cl 77269398 JPJGFWKHSMUKFO-UHFFFAOYSA-N 480.996 4.743 0 50 JJAA in-vitro O=C(NCc1ccc(-n2cnc3ccccc32)nc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 1318063272 VFMWXOOSMRTBJH-QHCPKHFHSA-N 489.579 4.742 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc(C)c1Cl 676904 BZUMNXLCWCBYOM-UHFFFAOYSA-N 450.988 4.585 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(I)cc1 725248 WSULDIIGFQANDY-UJKMTWAASA-N 477.301 4.688 0 50 JJAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccccc1OCc1ccccc1 1122444 XHYMRTQLLCQEAX-UHFFFAOYSA-N 469.537 4.979 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(C)cc2)cc1 1135331 DLUOXUGKTNNWJG-UHFFFAOYSA-N 470.616 4.950 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 1157358 XUJORBGDGGPMAX-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 1178811 PXWFDQRQOGXJPQ-UHFFFAOYSA-N 456.567 4.654 0 50 JJAA Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1 1186701 ZBEHSIFIEQYQSR-UHFFFAOYSA-N 452.923 4.744 0 50 JJAA COc1ccccc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1 2246482 PJDZTGNRJOUUCF-NRFANRHFSA-N 496.357 4.937 0 50 JJAA aggregator O=C(N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2555088 CJBFCDKGOPEUOF-MHZLTWQESA-N 497.551 4.592 0 50 JJAA in-vitro O=C(Cc1ccsc1)N1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 12035371 OVORYNNXPQJHGP-AREMUKBSSA-N 473.642 4.840 0 50 JJAA CC(C)C[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 12382166 GBPRCDMKKPLADJ-QQNZBJPCSA-N 488.559 4.871 0 50 JJAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(F)cc3F)cnc2n1C 14533257 XPAIUYIXFLNMEP-UHFFFAOYSA-N 480.471 4.511 0 50 JJAA Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)CCc2c[nH]c4ccccc24)C3)s1 14889634 UKXCSHIXZYQJBA-UHFFFAOYSA-N 472.614 4.689 0 50 JJAA Cc1cccc(-c2cccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N3CCN(c4ccccn4)CC3)c2)c1 14988968 SGKKOGCRJFBIQE-MHZLTWQESA-N 494.639 4.648 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)CCC(=O)N2)cc1 15001211 PWNVWYKPZREKPZ-RUZDIDTESA-N 487.065 4.544 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@H]4c4cc(C)on4)cc3n2)c1 21718689 KYYJBAOMZWVLQD-IBGZPJMESA-N 471.439 4.697 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239287349 CQJVFCAFXXTFRG-XYNCURNNSA-N 453.325 4.803 0 50 JJAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)C1 239377500 OAQINAMPEZNIPZ-ODYWNQTGSA-N 452.433 4.691 0 50 JJAA COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)cc2)cc1 239412371 SPTCEMVTNMUJIN-HDYLNDSGSA-N 497.547 4.808 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247855095 TUYYPGHVGKIJBK-UXGLMHHASA-N 495.362 4.512 0 50 JJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccccc3C)C2)c1 253426244 GESGFKVOJBFUFG-XMMPIXPASA-N 497.642 4.605 0 50 JJAA CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC(OCc4ccccc4)CC3)nc(C)c2c1 299784117 FWBXMXBJAHOSEX-AREMUKBSSA-N 474.605 4.514 0 50 JJAA O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)c3ccccc3)c1)C2=O 713472 LKJSWNUOWJCADS-UHFFFAOYSA-N 462.461 4.676 0 50 JJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3n2)cc1 1180168 BYEGQUGBOVMGCL-UHFFFAOYSA-N 466.364 4.618 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1 1298960 XIFQELGELRXSGU-UHFFFAOYSA-N 451.935 4.779 0 50 JJAA COc1ccc(Oc2coc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3c2=O)cc1 1807427 LFHCXQBFEQUFBJ-UHFFFAOYSA-N 478.453 4.839 0 50 JJAA biogenic CCOC(=O)c1c(NC(=O)c2sc3nc(C)c(C(C)=O)cc3c2N)sc2c1CCCC2 2353744 ARVKDQMORVAHIH-UHFFFAOYSA-N 457.577 4.759 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C 2940953 NNPBNILCVASGAJ-UHFFFAOYSA-N 470.478 4.606 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OC)c1OC 2978474 RKLLNHIUMPWSFE-UHFFFAOYSA-N 490.537 4.613 0 50 JJAA CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4262049 UMRUUWFGLGNQLI-QFIPXVFZSA-N 468.550 4.673 0 50 JJAA biogenic O=C1C[C@@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1 8739434 IJHVMVQAASPYLT-RUZDIDTESA-N 474.988 4.620 0 50 JJAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1csc(-c2ccccc2)n1 11812713 ZLEMJRQQZZWBGC-DEOSSOPVSA-N 453.995 4.751 0 50 JJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(OC)c3ccccc13)CC2 11868652 KRLNCWIOGUDSOF-VWLOTQADSA-N 458.602 4.818 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc(C)ccc3C)CC2)N(C)C(=O)c2cccnc2)c1 12039292 DOLGCCRNIBRBHD-MUUNZHRXSA-N 485.628 4.943 0 50 JJAA COC(=O)CC[C@H]1CN(Cc2cccc3ccccc23)CC[C@H]1N1CCN(c2ccccc2F)CC1 12054336 AUTXDQHJVNDOFP-LBNVMWSVSA-N 489.635 4.945 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCc1ccc(OC)cc1 14534643 LNDJDCXZWWMDCE-KRWDZBQOSA-N 466.582 4.879 0 50 JJAA COc1ccc(C(=O)CCC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)cc1 14992395 BHXOZKOXWBAEOG-FQEVSTJZSA-N 481.545 4.848 0 50 JJAA CCC(=O)Nc1cc(C(=O)N(C)Cc2csc(C)n2)c2c(c1)nc(Cc1ccccc1)n2C 14993565 ZMOBJDNTKJADSW-UHFFFAOYSA-N 461.591 4.550 0 50 JJAA Cc1ccc(NC(=O)/C(=C\c2ccc(C)o2)NC(=O)c2ccccc2I)cc1 15723104 TURVRFVPPGFPFY-DEDYPNTBSA-N 486.309 4.911 0 50 JJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCc1ccccc1C 15836953 VDBSPFQWNOJQHD-YVLHZVERSA-N 494.354 4.716 0 50 JJAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)ccc1N1CCOCC1 15919250 YPRHTEIDDMORNO-UXHICEINSA-N 499.995 4.567 0 50 JJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(c5cc6ccccc6[nH]5)CC4)c3)cc21 771825294 UDODEULZQFCRDS-UHFFFAOYSA-N 451.530 4.842 0 50 JJAA CC(C)(C)OC(=O)C1(c2noc(C[C@@H](NC(N)=O)c3cccc(Oc4ccccc4)c3)n2)CCC1 904826260 VVNBKVYVKDKTBM-HXUWFJFHSA-N 478.549 4.577 0 50 JJAA Cc1cccc(-c2cccc(C(=O)N3CCNC(=O)[C@@H]3c3ccc(OC(F)(F)F)cc3)c2)c1 1269082664 PCOOLQXNFPWZCD-QFIPXVFZSA-N 454.448 4.874 0 50 JJAA O=C(c1ccc(F)cc1)C1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)CC1 1351175033 KBKYRLGFNUYKNU-SANMLTNESA-N 462.590 4.956 0 50 JJAA CCc1ccccc1N1CCC(NC(=O)N(Cc2ccccc2)Cc2cccc(C(N)=O)c2)CC1 1875255959 QPPHWUYWFKLPIG-UHFFFAOYSA-N 470.617 4.729 0 50 JJAA O=C(N[C@@H](CNC(=O)[C@@H]1CCCC12CC2)c1ccc2ccccc2c1)c1cncc2[nH]ccc12 1875360469 IDNMYDBPKKOQSY-ZEQRLZLVSA-N 452.558 4.884 0 50 JJAA Cc1ccc2c(C(=O)N3CC4(CCN(C(=O)c5cc(Cl)nc(Cl)c5)CC4)C3)coc2c1 1875383338 PGGWCCXXIMWFNE-UHFFFAOYSA-N 458.345 4.821 0 50 JJAA Cc1ccc(CN(C)c2ccc(C(=O)O[C@H](C(N)=O)c3ccc(Br)cc3)cc2)cc1 2325826483 CDXCOBKJCVTFQI-QFIPXVFZSA-N 467.363 4.777 0 50 JJAA O=C1Nc2ccc(F)cc2[C@]12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2 683389 ZXUITKOCSDQREV-XMMPIXPASA-N 457.490 4.579 0 50 JJAA CCc1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 824348 WUZSMABGYKAGPK-UHFFFAOYSA-N 458.967 4.745 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(CC)(c5ccccc54)[C@@H]3C2=O)cc1 854659 IELSEQGBNQCJCN-SIAIGSQXSA-N 451.522 4.824 0 50 JJAA CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 1158514 LVJINVXEICUEID-UHFFFAOYSA-N 465.413 4.612 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(C)cc2)cc1 1189242 HMPDXPPSHCJOKQ-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCc1nc2cc(NC(C)=O)cc(C(=O)NC[C@H]3CC34CCCCC4)c2n1Cc1cccnc1 11912212 PGSREBFZNDNBCT-HXUWFJFHSA-N 459.594 4.701 0 50 JJAA O=C([C@H](O)c1ccccc1Cl)N1CCC(n2c(Cc3ccc(F)cc3)nc3cccnc32)CC1 12571247 ARWAWJMPKYDOQG-XMMPIXPASA-N 478.955 4.712 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(Cl)cc3)cc12 14542900 IMXQFMOEBNTQKL-UHFFFAOYSA-N 472.973 4.719 0 50 JJAA O=C(NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F)c1ccccc1C(F)(F)F 14988915 RNTRJPQWDJFDAJ-OAHLLOKOSA-N 494.514 4.669 0 50 JJAA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)NC(=S)N1c1ccccc1 15686014 IDLDIODKUQVENM-XQNSMLJCSA-N 490.544 4.908 0 50 JJAA COc1ccc(OCCCOc2ccc(C)cc2)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 16213435 LRJRZPBMSZHGHY-UQQQWYQISA-N 472.566 4.622 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccsc2)cc1OC 263585680 LHQHMAQSAROYLN-CQSZACIVSA-N 450.468 4.685 0 50 JJAA biogenic COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 825771 PHQVMJJWECYWKB-XDJZYPBNSA-N 459.929 4.510 0 50 JJAA CCOC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1Cl 1137183 QPRWTFQBSDSCCA-SNDHGLFQSA-N 457.913 4.913 0 50 JJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1 1154799 FCRIWMTXMYIPOH-UHFFFAOYSA-N 498.324 4.985 0 50 JJAA Cc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 1206171 FALNUICOZPBDIF-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA O=C(CSc1nc2ccccc2o1)Nc1cccc(NC(=O)CSc2nc3ccccc3o2)n1 2476589 KVPQEHVPRYWTBQ-UHFFFAOYSA-N 491.554 4.826 0 50 JJAA Cc1c(CNC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)cnn1C 2796755 RPJRPTIZSGVYNZ-UHFFFAOYSA-N 464.719 4.891 0 50 JJAA CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 2840453 DUIYFKFFQQGACA-QGZVFWFLSA-N 493.058 4.574 0 50 JJAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 2841194 ZUIDUPNVWGNYLI-UHFFFAOYSA-N 453.593 4.858 0 50 JJAA CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2Cl)c(=O)n3Cc2ccccc2)CO1 2867422 XPTHJILNTLYDEC-UHFFFAOYSA-N 452.963 4.767 0 50 JJAA O=C(CS[C@@H]1CC(=O)N(c2cccc3ccccc23)C1=O)Nc1ccc(Br)cc1 3014263 RUWZQSULLWNSJK-LJQANCHMSA-N 469.360 4.606 0 50 JJAA CC(C)(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)(C)C)c(C(=O)O)c2)cc1C(=O)O 9720822 XICRBFFPSVXZCT-UHFFFAOYSA-N 454.523 4.643 0 50 JJAA CCC[C@@]1(C2CCN(Cc3ccccc3-c3ccco3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11812904 KHKSEKZZYCPILO-OUTSHDOLSA-N 492.664 4.734 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C/C=C/c2ccccc2)CC3)c1 12041550 LZGITJZZKNWHHW-MUNMYPBESA-N 471.649 4.984 0 50 JJAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1 12042953 SUTWDXNYHUWJFD-HHHXNRCGSA-N 494.639 4.648 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H]2CCCc3ccccc32)c(CC2CCCC2)n1CCCN1CCCC1=O 12156380 WSGSHTBKFNPAMD-VWLOTQADSA-N 489.660 4.709 0 50 JJAA O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br 13543766 VMEYXKKVVVJSFY-CILZVWTGSA-N 451.320 4.686 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(CC3CCCCC3)CC2)N1CCc1ccccc1 14537704 LGUWARDWQQFHED-UHFFFAOYSA-N 460.622 4.503 0 50 JJAA COCc1ccc(CN2CCC(c3nnc(SCCc4ccccc4)n3C[C@H]3CCCO3)CC2)o1 14961448 HXQFTPRBCCHCKO-HSZRJFAPSA-N 496.677 4.911 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@@H]45)c3n2)cc1 15319703 NFAWVCDHKYVBKD-UWJYYQICSA-N 488.510 4.845 0 50 JJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=S)NC1CCCCC1 16345595 UEVZLYATJHHNJF-UHFFFAOYSA-N 476.693 4.514 0 50 JJAA Cc1cccc(N2CCN(C(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccco3)N4)CC2)c1C 18209804 RRAPXCYFXXXVDJ-LAUBAEHRSA-N 473.499 4.716 0 50 JJAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1OC 19912677 QFFZDHWSOHFGIF-CJLVFECKSA-N 463.603 4.851 0 50 JJAA Cc1ccc(Sc2ccc(NC(=O)COC(=O)c3nnc(O)c4ccccc34)cc2)c(C)c1 952961869 QHYCVQIRPTXZNO-UHFFFAOYSA-N 459.527 4.899 0 50 JJAA C[C@@H]1C(=O)Nc2ccc(-c3csc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)n3)cc21 1859514588 XFAHCZUHUFLCIE-AWEZNQCLSA-N 494.532 4.919 0 50 JJAA C[C@H](c1ccc(F)cc1Cl)n1cc(C2(O)CN(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)nn1 2325852896 XJIXTOOGQNRQPS-GOSISDBHSA-N 490.966 4.619 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(Cl)cc2Cl)cc1 638316 CRVCITBKGMRVFM-UHFFFAOYSA-N 469.434 4.895 0 50 JJAA Cc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1173756 WTZQKWDVWKPTEG-UHFFFAOYSA-N 459.365 4.592 0 50 JJAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1cccc(C(F)(F)F)c1 1184556 RIVCMCUBHXBSJC-MXXWWZHRSA-N 476.454 4.536 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc(Oc2ccccc2)cc1 1197893 XUDORFCHEDMPQK-UHFFFAOYSA-N 475.364 4.646 0 50 JJAA COc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccccc1 2858650 LQGAPOAVPRGGCL-UHFFFAOYSA-N 452.576 4.961 0 50 JJAA Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1 8601603 IUHBEPSJIMEOCA-UHFFFAOYSA-N 465.600 4.705 0 50 JJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1 9669126 LOEPXYVPWJHHMH-UHFFFAOYSA-N 463.965 4.628 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)[C@H]1OCc1ccccn1 12151726 MDAFISHNWBMQED-IZLXSDGUSA-N 494.595 4.513 0 50 JJAA COc1cc(CN2CCc3c(cc(Cc4ccccc4C)c(=O)n3CC3CC3)C2)cc(OC)c1OC 14536670 WRWZLORHSJUJCS-UHFFFAOYSA-N 488.628 4.742 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3nc4ccccc4s3)CC2)N1Cc1ccccc1 14536681 SZYGOTPCRRYGDZ-UHFFFAOYSA-N 497.624 4.691 0 50 JJAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc(OCCO)c2)CC1 14996338 AXOWNVYLGZSKDR-AREMUKBSSA-N 497.035 4.900 0 50 JJAA COc1ccccc1-n1cc(CN2CCC[C@@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)cn1 15000588 JREHEUIYLUCZQT-YADHBBJMSA-N 479.650 4.630 0 50 JJAA COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C 15721603 NUSZDVABASFMMF-QHCPKHFHSA-N 482.577 4.762 0 50 JJAA in-vitro CCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1 72316195 UKGJZDSUJSPAJL-YPUOHESYSA-N 491.482 4.593 0 50 JJAA investigational O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccc(F)cc1 101190027 HTJTWHGBPTWKES-PCCBWWKXSA-N 456.395 4.896 0 50 JJAA Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@@H]21 247884702 SIESXJHQNFCDPY-SGKWCMOWSA-N 454.551 4.763 0 50 JJAA CCOc1ccc2nc(N3CCC[C@H]3C(=O)N3CCC(OCc4ccccc4)CC3)nc(C)c2c1 299784130 FWBXMXBJAHOSEX-SANMLTNESA-N 474.605 4.514 0 50 JJAA CN1CCC(NC(=O)Nc2ccc(NC(=O)c3ccccc3-c3nc(C(C)(C)C)no3)cc2)CC1 1875324782 AWCZZEHYEURBGV-UHFFFAOYSA-N 476.581 4.502 0 50 JJAA C[C@H](c1cccnc1)N(C)C(=O)c1cc(-c2cn([C@@H](Cc3ccccc3)C(=O)O)nn2)ccc1Cl 1875355228 DORPSSDLGQRCKF-OSPHWJPCSA-N 489.963 4.695 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1I 753739 RTNKMSNOGYWRDF-UJKMTWAASA-N 477.301 4.688 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1 836672 WRKAGSWUZKEQOZ-LBPRGKRZSA-N 461.585 4.999 0 50 JJAA O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 854386 PRFNAXHRPXVAOF-KRWDZBQOSA-N 480.156 4.754 0 50 JJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865752 ASFOZSPBCHEYHB-WCBMZHEXSA-N 451.312 4.896 0 50 JJAA O=C(c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)N1CCCCC1 990899 WKCBYPDRYRXMRL-ATEVHTGXSA-N 462.549 4.709 0 50 JJAA CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 1190067 OLCMNLUIEBULJC-GWPIOJQVSA-N 451.522 4.608 0 50 JJAA CCOc1cc(C=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1C 2764290 ICKQKIAEOQKCND-UHFFFAOYSA-N 471.145 4.749 0 50 JJAA Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1 2861522 UNGIWEBNURVRCQ-UHFFFAOYSA-N 476.642 4.877 0 50 JJAA CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 3672622 NDIJRTCYKBGYEX-KRWDZBQOSA-N 466.790 4.518 0 50 JJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9850290 HTNSMFVGAFYCJD-XMMPIXPASA-N 491.519 4.599 0 50 JJAA CC(C)CN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(O)c(Cl)c3)CC2)C1=O 11997909 BYTLHRLZTNWBCQ-SANMLTNESA-N 488.003 4.586 0 50 JJAA Cc1nn(C)c(C)c1CCC(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12244825 QBWNSADHMAICMU-UHFFFAOYSA-N 496.537 4.860 0 50 JJAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(C(=O)COc1ccccc1Cl)CC2 14996239 PCZCTPPKLGNGAJ-GOSISDBHSA-N 480.914 4.683 0 50 JJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1 22171251 KOIUFRUPVTZANS-KRWDZBQOSA-N 476.813 4.507 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 239331290 KKTSAQMJSJALQX-NXCFDTQHSA-N 450.494 4.900 0 50 JJAA COc1c(N)c(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)c(OC)c2c1OCO2 252504835 VMXOHCGFMVVPCB-UHFFFAOYSA-N 479.536 4.988 0 50 JJAA Cc1noc2nc(-c3cccs3)cc(C(=O)N[C@H]3CC4(CCN(C)CC4)Oc4ccccc43)c12 1875254103 GKXYMUDSUAJOBF-FQEVSTJZSA-N 474.586 4.978 0 50 JJAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 1875328297 KIQIXMOICXFOLM-UHFFFAOYSA-N 482.911 4.659 0 50 JJAA COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12 1875334535 SZOKAAYUKUOPMP-UHFFFAOYSA-N 465.509 4.904 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)c2c(Cl)ccc(F)c2Cl)s1 1875354718 MUVPXBLOUQQJRY-SMDDNHRTSA-N 465.399 4.533 0 50 JJAA O=C(CSc1ccccn1)Nc1nnc(SCc2cccc(Br)c2)s1 624580 HWIMELGTZPPHJQ-UHFFFAOYSA-N 453.412 4.719 0 50 JJAA COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1ccccc1Cl 1147773 VMWMTKVOYNTKHD-UHFFFAOYSA-N 457.914 4.867 0 50 JJAA COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CCCn2nc(C)c(Cl)c2C)o1 2733640 MPVPXXUXVLYOCO-UHFFFAOYSA-N 486.981 4.625 0 50 JJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1 2870004 WWRNVBQWEGDEQU-UHFFFAOYSA-N 497.375 4.523 0 50 JJAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccccc1I 2982492 KWVCFAYDMYFYJH-UHFFFAOYSA-N 465.341 4.542 0 50 JJAA CCOC(=O)C[C@@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 4552399 ZVJXPFSQAFIMQI-WBWJIJALSA-N 466.553 4.880 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 8614013 JKNLKPLDDSJUHX-UHFFFAOYSA-N 484.961 4.520 0 50 JJAA COc1ccc(CC[C@H](C)N2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1 11790441 YGSFBCHAGBXAOP-FQEVSTJZSA-N 489.641 4.696 0 50 JJAA CN(C)S(=O)(=O)c1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1Cl 12413981 NVBRGMBRQHAIOE-UHFFFAOYSA-N 459.439 4.580 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC[C@@H](c2nnc(SCc3ccccc3)n2C)C1 14950658 XTICVTBMZRLQIJ-LJQANCHMSA-N 468.623 4.513 0 50 JJAA Cc1nc(CC(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cs1 14991500 LMZKPONFYBIAAO-OAQYLSRUSA-N 469.680 4.895 0 50 JJAA COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 16226815 KHOQNNKAVGQONX-UHFFFAOYSA-N 455.967 4.625 0 50 JJAA COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1OC 328598988 PPCVRVICAZJXGO-OAQYLSRUSA-N 456.951 4.897 0 50 JJAA COc1ccc(Cl)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1875302691 CCMJHASCCSUJTM-UHFFFAOYSA-N 462.877 4.558 0 50 JJAA CCOc1cc(/C=C/C(=O)NCCOc2ccc(Br)cc2C(F)(F)F)ccc1O 1875361393 YYEDMHOOFIIJRB-XBXARRHUSA-N 474.273 4.781 0 50 JJAA CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)c3ccc(Br)cc3)ccc2C)c1 797280 RXJCUUJTVZZELN-UHFFFAOYSA-N 472.360 4.992 0 50 JJAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1 858213 UMFMBUOHBUFUNB-UHFFFAOYSA-N 466.625 4.605 0 50 JJAA Cc1cccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c1C 1124555 VAGWGLYGIPRBIR-MSOLQXFVSA-N 456.608 4.559 0 50 JJAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(F)cc1 1137020 JIUIFPLMXKMTCF-XMMPIXPASA-N 468.322 4.638 0 50 JJAA CCn1ccc(CN(C)C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)n1 2793398 FLWFNNLYCGTYDA-UHFFFAOYSA-N 468.892 4.619 0 50 JJAA COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 2813378 HZDKZYOBGYUOSS-UHFFFAOYSA-N 462.999 4.551 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 8439317 XVPMGILSRZOAKS-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA CCOCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=S 9972898 UTUHYFXHOGDAME-UNMCSNQZSA-N 453.995 4.691 0 50 JJAA CSc1ccccc1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCc1cccc(C(F)(F)F)c1 14882320 XNCLXBHKJDEXBQ-LJQANCHMSA-N 462.537 4.986 0 50 JJAA Cc1cc(OC(=O)C[C@H]2CS(=O)(=O)C[C@@H]2CC(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl 25558367 XRHJWWQPCOEEGI-HOTGVXAUSA-N 485.385 4.562 0 50 JJAA Cc1ccc(C(=O)COC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C 100291662 ZMYBWGJEGFLYFD-PHIRODEFSA-N 474.553 4.511 0 50 JJAA C[Si](C)(C)/C=C/C[C@]12C[C@H]3[C@H]4[C@H]5[C@H]6C[C@]7(C/C=C/[Si](C)(C)C)OC(=O)[C@@]3([C@@H]57)[C@@]6(C(=O)O1)[C@H]42 247494628 CMWZPJNUCPDODU-OHHIYWMDSA-N 468.742 4.743 0 50 JJAA COc1ccc2[nH]c(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)c(C)c2c1 1775942347 CDLPNWJWFDHQFJ-NRFANRHFSA-N 453.542 4.655 0 50 JJAA CC(C)c1n[nH]c(CN2CCc3ccccc3[C@@H]2CNC(=O)Cc2ccc3ccccc3c2)n1 1776003149 CCGICAGLVZXSPO-VWLOTQADSA-N 453.590 4.540 0 50 JJAA O=C(NC1CCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 714868 WOIVCGQJNUPPGV-GDBMZVCRSA-N 457.294 4.978 0 50 JJAA Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cc(Br)ccc2o1 1065022 SEPYHPUVJFTYOY-UHFFFAOYSA-N 468.336 4.520 0 50 JJAA Cc1ccccc1NC(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 1102429 FTJNSEDTKBUHEV-UHFFFAOYSA-N 457.555 4.568 0 50 JJAA O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1110996 NJCFQXIDZWYODW-KRWDZBQOSA-N 457.313 4.816 0 50 JJAA O=C1C[C@H](N(Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1 1123610 QVSWYKKRFXZXJN-NRFANRHFSA-N 469.875 4.984 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Br)c3)cc2)cc1 1144117 CIQGRXIHXBZWIU-UHFFFAOYSA-N 459.365 4.835 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 1508513 NJRZVNZHZIRTDG-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA Cc1ccccc1CSCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2814483 AQZDNPFJXCVKBZ-UHFFFAOYSA-N 484.643 4.603 0 50 JJAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(CC)cc2C(=O)OCC)cc1 8701406 DAJARUFFFHVSMQ-UHFFFAOYSA-N 466.625 4.550 0 50 JJAA O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12 8798556 RVDMYAATBGLXGP-NZQKXSOJSA-N 464.294 4.937 0 50 JJAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3ccc(C)s3)CC2)c1 11783810 OUZJVFPSZYYSHK-HSZRJFAPSA-N 470.635 4.658 0 50 JJAA CCCCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 12246938 TZLNQVJZRMWELQ-UHFFFAOYSA-N 467.997 4.611 0 50 JJAA C[C@@H](CN1CCCCC1)NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12 12383486 RJEIESQXKZBDRY-INIZCTEOSA-N 453.384 4.664 0 50 JJAA COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 12420834 BJKVDNFCUUNAMC-DEOSSOPVSA-N 450.947 4.828 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(O)cc3)cnc2n1CC(C)C 14743934 XAQBQVAFUXLGSF-UHFFFAOYSA-N 486.572 4.978 0 50 JJAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(O)cc2)CC1 14994094 WBJVNQROISPNDF-NDEPHWFRSA-N 455.602 4.915 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)cc(F)c2)C4)cs1 15002361 XSOBRMXMUVHVQM-SJKOYZFVSA-N 472.586 4.758 0 50 JJAA COc1cc(/C=C2\CC[C@H]3COC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1 95644683 VHNYOQKVZQVBLC-RTCGXNAVSA-N 483.490 4.753 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(Cl)c3)C2)c1 170615393 WARORZSDABFBGU-HSZRJFAPSA-N 456.951 4.897 0 50 JJAA COC[C@H](C)n1c(C)cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1C 221995390 BMGNUCTXTOVJFG-AMLAXIGRSA-N 466.416 4.772 0 50 JJAA O=C(N[C@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2cccnc2)CC1 1875252932 YIZLVCJJNVJAGL-HSZRJFAPSA-N 485.481 4.998 0 50 JJAA CN(C[C@@H]1CCN(C(=O)C[C@@H]2CCC[C@@H]3CCCC[C@@H]32)C1)c1nccc2c1C(=O)OC2(C)C 1875338038 MHCOBMHPUPUTOI-TUFLPTIASA-N 453.627 4.768 0 50 JJAA Cn1nc(CC(=O)Nc2cccc(OC(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2c1=O 660432 LCTDBXZWODIEFY-UHFFFAOYSA-N 469.541 4.631 0 50 JJAA COc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccc(F)cc1 679202 GCXCNIKJMGEBTC-UHFFFAOYSA-N 463.553 4.694 0 50 JJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2F)c1C 805492 SDRQHENLOANROB-UHFFFAOYSA-N 470.522 4.814 0 50 JJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(OC)c1 821445 DXHMDHNFNOZNBL-UHFFFAOYSA-N 474.966 4.576 0 50 JJAA COc1ccccc1OCCn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O 1161428 RJJFUDXKQJKXMU-UHFFFAOYSA-N 451.320 4.914 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(OC)c1 1252690 RSGFLIJCYMHFFH-UHFFFAOYSA-N 481.965 4.731 0 50 JJAA O=S1(=O)[C@@H](C(O)(c2ccccc2)c2ccccc2)CC[C@@H]1C(O)(c1ccccc1)c1ccccc1 1725660 NOQHCWDNIPRXMN-VSGBNLITSA-N 484.617 4.804 0 50 JJAA COc1cccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)c1 2821552 RJAGGJIBCQQOMQ-QFIPXVFZSA-N 451.906 4.828 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 2977130 CZVZLFHAEITEDE-JOCHJYFZSA-N 450.520 4.604 0 50 JJAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)ccc1OC 11839169 BDMJKARUBPSVIH-VWLOTQADSA-N 492.660 4.561 0 50 JJAA COc1cccc(-n2c(SC)nnc2C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1 12151776 GHSPQVAYQDGPLQ-UHFFFAOYSA-N 472.998 4.760 0 50 JJAA COc1ccccc1[C@H]1Cc2c(C(=O)N[C@H]3CCOC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14980446 HTOXCUQCJPRKIT-GAJHUEQPSA-N 497.016 4.716 0 50 JJAA Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccccc1 17027275 UPLNUUSZLKHJQR-UHFFFAOYSA-N 450.586 4.581 0 50 JJAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc3c(c2)c2ccccc2n3CC)CN1Cc1ccccc1 19635303 JKIBLIPOBRTAEH-FIPFOOKPSA-N 454.618 4.683 0 50 JJAA O=C(CS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc2ccccc2c1 100288983 QZEYVIPWHVULHD-IBGZPJMESA-N 469.360 4.606 0 50 JJAA Cc1nc(-c2ccccc2)n(Cc2nc(-c3ccc(OC(C)C)cc3)oc2C)c(=O)c1CCO 169754334 AXGITHZVWXOGTN-UHFFFAOYSA-N 459.546 4.552 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239073276 GVXUVJNBOMTEFY-VWOALBDASA-N 482.363 4.563 0 50 JJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CN4CCCC4)C3)c12 1875318129 NFCMYHYOMMWCEM-INIZCTEOSA-N 458.484 4.775 0 50 JJAA COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc3c(Cl)ccc(Cl)c3c2)Cc2ccccc21 2325819044 OZORTJCBBLYHLL-GOSISDBHSA-N 450.343 4.608 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)c1 883741 UHANBQZQNWYWJB-UHFFFAOYSA-N 452.436 4.622 0 50 JJAA COc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1104023 JNRAZRUKAARLHJ-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C(N)=O)c1C 2084288 HFGAXZUWEKXZBM-UHFFFAOYSA-N 486.421 4.742 0 50 JJAA CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4nc5c6cnn(C)c6ncn5n4)cc3N2)cc1 2802523 VPIXGGXZBKSGKH-AEFFLSMTSA-N 481.486 4.658 0 50 JJAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccccc1Br 2843011 CNBOKQKNRNDNNM-UHFFFAOYSA-N 492.420 4.609 0 50 JJAA CSc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 2849576 UYTXTRQSSXXUSX-UHFFFAOYSA-N 458.580 4.686 0 50 JJAA CCCCn1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cn1 2881934 VHBZVIBWLAGYFV-KXBFYZLASA-N 476.459 4.521 0 50 JJAA CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 2963890 WIMYMORAUACAJY-VUUXHMSQSA-N 474.354 4.989 0 50 JJAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(C)c(C)c2)cc1 2983731 CJWXGLAZWCVGOK-UHFFFAOYSA-N 468.644 4.716 0 50 JJAA COc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Br)cc1 9144803 ZOOFJMYSNMIXCW-RCCKNPSSSA-N 451.320 4.867 0 50 JJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)c3cnn(-c5ccccc5)c3)CC4)ccc2s1 11815134 FWCHGMBPVLEWGP-NRFANRHFSA-N 471.586 4.671 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)N(C)C(=O)C2CC2)c1 12149747 JSIRHESALFDGFW-UEWRSKAFSA-N 464.581 4.724 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCCCC3)cnc2n1C[C@H]1CCCO1 14534155 YXYINBJHBAVALM-OAQYLSRUSA-N 476.577 4.999 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCC(C)(C)C)cnc2n1CCCc1ccccc1 14543106 MNRDQOGECPUYOK-FQEVSTJZSA-N 492.620 4.889 0 50 JJAA Cc1c(C(=O)NCc2nccs2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 15067225 DKEZUGJBBMTPCB-UHFFFAOYSA-N 479.631 4.547 0 50 JJAA CN(C(=O)c1cnn2c1N[C@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F)C1CCCCC1 15745948 CLPQFMLNQNIEGC-LPHOPBHVSA-N 450.461 4.677 0 50 JJAA N=C1NC(=O)/C(=C/c2ccc(OC(=O)c3cccc4ccccc34)c(Br)c2)S1 15769686 JHCCJZBGGIOPRF-WQRHYEAKSA-N 453.317 4.960 0 50 JJAA COC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc2c1CCCC2 22258596 HYFJJGANNLZAHP-SHNULKBRSA-N 469.562 4.810 0 50 JJAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101352230 RCIXPWJMBVTGAA-WOVHNISZSA-N 476.598 4.979 0 50 JJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137592028 IKTWOCNOGKXTQG-JIMJEQGWSA-N 472.541 4.531 0 50 JJAA O=C(NC1CCN(CCc2ccccc2)CC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 195554553 FHIUSJIJDNPULS-HHHXNRCGSA-N 454.570 4.578 0 50 JJAA O=C(Nc1ccc(CCN2CCSCC2)cc1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1 489458680 QFVZYBFLFRHZIY-UHFFFAOYSA-N 485.613 4.659 0 50 JJAA COCc1ccc(CNC(=O)N2CCc3c(cccc3NC(=O)Nc3ccc(F)cc3)C2)cc1 1875321942 BVHJAGFCLJEMCB-UHFFFAOYSA-N 462.525 4.884 0 50 JJAA Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(I)cc1 797279 OSYPDQCFGRBRGL-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 1170881 MYRRKIFENVIQBP-UHFFFAOYSA-N 495.572 4.827 0 50 JJAA COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(I)c1OC(C)C 2087451 WQYQQYRFHSGXEF-CXUHLZMHSA-N 481.261 4.571 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2nnnn2-c2ccccc2)cc1 2836913 RDEMIKSRTSIIQS-LOSJGSFVSA-N 499.621 4.991 0 50 JJAA C[C@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 9215687 HLEJMAMGRXTQLV-YKFXJWBQSA-N 456.586 4.615 0 50 JJAA CC(=O)NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)Nc2c(C)cccc2C)CCCCC1 9971516 OKFCSMOGDYDQCN-UHFFFAOYSA-N 488.632 4.634 0 50 JJAA biogenic,in-vitro O=S(=O)(c1ccc(Cl)s1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 11791045 WGFAPCXPYAFXQY-SFHVURJKSA-N 479.023 4.603 0 50 JJAA COc1ccc(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)c(OC)c1OC 12184440 ZYGRMKZTCFZOBM-XMMPIXPASA-N 463.574 4.773 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1ccc(F)cc1F)CC3 19811932 DQELRHQMJRWDRJ-IBGZPJMESA-N 463.553 4.723 0 50 JJAA CCN1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2sccc2C)C3)CC1 20118264 RLLQZTRWLRXLTN-HSZRJFAPSA-N 479.671 4.683 0 50 JJAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(C)c1C 20293932 CLJIZJDLFYCORU-UHFFFAOYSA-N 484.643 4.781 0 50 JJAA CCCCc1nc2ccccc2c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1CCC 36060043 AGLKMKIRVTZKQI-UHFFFAOYSA-N 462.594 4.519 0 50 JJAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)C4CCCCC4)C3)c2C1=O 39490067 KJVHZOTXTGFNMW-MSOLQXFVSA-N 480.634 4.508 0 50 JJAA Cc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239287431 CTXLPCRWIFYCLQ-DVBWKPSCSA-N 477.358 4.567 0 50 JJAA Cc1nnnn1-c1ccc(F)c(NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1 730969747 MJWCVTFMBBLIFX-UHFFFAOYSA-N 488.306 4.839 0 50 JJAA COc1ccc(-c2csc(C3=C(O)CN(c4ccc(N5CCCCS5(=O)=O)cc4)C3=N)n2)cc1 1848443881 CGRVXVHTWUHNTL-UHFFFAOYSA-N 496.614 4.515 0 50 JJAA O=C(N[C@@H]1CC[C@@H]2CN(c3nc(Cl)ncc3C3CC3)C[C@@H]2C1)C1C2CC3CC(C2)CC1C3 1875337827 GXIYOHJGQYPAOD-XDPKRSOJSA-N 455.046 4.801 0 50 JJAA O=C(N[C@@H](CNC(=O)[C@H]1CCCC12CC2)c1ccc2ccccc2c1)c1cncc2[nH]ccc12 1875360468 IDNMYDBPKKOQSY-RPWUZVMVSA-N 452.558 4.884 0 50 JJAA CC[C@@]1(C)Oc2ccc(NC(=O)c3ccc4c(=O)n(-c5ccccc5F)c(S)nc4c3)cc2O1 2325776539 WUOGWVQPKPGIQB-VWLOTQADSA-N 477.517 4.963 0 50 JJAA COc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4cccc(F)c34)C(=O)O)c(F)c2)c(F)c1 2325876353 SBXMHUSWOHTSIN-QFIPXVFZSA-N 468.431 4.687 0 50 JJAA COc1ccc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc1OC 848710 BHIKPTASLXPFRG-UHFFFAOYSA-N 456.424 4.993 0 50 JJAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1 1120337 ACENBXAKULUKAB-NYYWCZLTSA-N 476.396 4.579 0 50 JJAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1OC 1121369 QEVUNWQIBQHNNZ-UHFFFAOYSA-N 490.965 4.554 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(Cl)cc2)cc1 1139800 LWROQXRNJGBSIX-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccc(Br)cc2)cc1 1209432 AHFZKCZKIMWYFR-UHFFFAOYSA-N 459.365 4.592 0 50 JJAA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2097716 IMACRZBPWUHLKK-QFIPXVFZSA-N 453.491 4.620 0 50 JJAA biogenic Cc1nn(Cc2ccc(C(=O)Nc3sc(Cc4ccccc4)cc3C(N)=O)o2)c(C)c1Cl 2743864 NGYKGJNSEKNZFR-UHFFFAOYSA-N 468.966 4.798 0 50 JJAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)n1C 2882146 CQKKNFRBIPRIFV-UHFFFAOYSA-N 465.604 4.865 0 50 JJAA COc1ccc(CCC(=O)N2CCC(n3c(-c4ccccn4)nc4ccccc43)CC2)cc1OC 11965948 UJCYWXCTOFUVMR-UHFFFAOYSA-N 470.573 4.912 0 50 JJAA CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1 14973117 COEOQPSLEGYCOQ-LJAQVGFWSA-N 484.575 4.795 0 50 JJAA Cc1ccc(N2CCN(C(=O)c3cnn(-c4ncc5c(n4)-c4ccccc4SC5)c3C)CC2)c(C)c1 15003021 KEMNPNMPSSXPHG-UHFFFAOYSA-N 496.640 4.823 0 50 JJAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)cc1 15069886 KBHOFEGPMUJOKM-UHFFFAOYSA-N 455.558 4.550 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NCc1cccnc1)CC3 20235613 ITLBQKRMVUNPQG-SFHVURJKSA-N 470.520 4.567 0 50 JJAA CCn1c2ccccc2c2cc(CN3CCc4nnc([C@@H](CC(C)C)NC(C)=O)n4CC3)ccc21 23340593 PGCDKZJYRACULP-XMMPIXPASA-N 472.637 4.688 0 50 JJAA COc1ccc([C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc1O 253471343 PWEKDJJCHQRYGM-AWEZNQCLSA-N 464.301 4.836 0 50 JJAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(F)cc3Cl)C2)cc1 408525622 KASJVDLGHSBJJS-FQEVSTJZSA-N 475.929 4.825 0 50 JJAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc2c1OCCO2 888090112 BXTAXNAOEDMMJD-XMMPIXPASA-N 487.556 4.927 0 50 JJAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)CC1 1875253206 VWDFNNZNJCPZTD-RUZDIDTESA-N 463.541 4.522 0 50 JJAA O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)NCc1ccco1 930204 KSAXDBOCJOBOIQ-UHFFFAOYSA-N 491.495 4.552 0 50 JJAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1060600 UVXYGBBOTIEFPP-UHFFFAOYSA-N 485.565 4.670 0 50 JJAA CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)n1 1073997 KBQRIYJKPGZDLF-UHFFFAOYSA-N 497.374 4.874 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C 1200917 IGWQAWASTUKAKV-UHFFFAOYSA-N 467.385 4.730 0 50 JJAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)cc(OC)c1OC 1420966 BNLVSSXXHYZJNA-QGZVFWFLSA-N 455.551 4.999 0 50 JJAA COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1 1474771 TVKJTFSVSHDHBA-UHFFFAOYSA-N 481.961 4.787 0 50 JJAA CCOC(=O)c1sc(NC(=S)Nc2nc3c(s2)C[C@H](C)CC3)c(C(=O)OCC)c1C 2853162 RUGCWRRQLVRSPF-SNVBAGLBSA-N 467.638 4.800 0 50 JJAA COc1ccc2c(c1)c1c(c(=O)n(-c3cc(Cl)ccc3C)c(=O)n1Cc1ccc(F)cc1)n2C 8592013 CNINOXVISCOSLX-UHFFFAOYSA-N 477.923 4.802 0 50 JJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Br)o2)cc1 8720964 YCDVHTGBPSJVMM-NBVRZTHBSA-N 483.318 4.628 0 50 JJAA CCc1cc(C)cc(OCCOc2ccccc2/C=c2\sc3nc4ccccc4n3c2=O)c1 9042327 MUIFURRJCGKXDI-UQQQWYQISA-N 456.567 4.786 0 50 JJAA c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 11910360 GTLJUZLOPCPVOM-QHCPKHFHSA-N 492.645 4.706 0 50 JJAA Cc1c[nH]c(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2ccsc2)C3)n1 12133331 GKEDVIUEVXOLPX-NRFANRHFSA-N 462.600 4.558 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC(c4ccncc4)CC3)c21 12152821 QXCZTRWNXPRQRN-UHFFFAOYSA-N 489.620 4.616 0 50 JJAA COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1OC 12156528 ZDBFBZPEZGAJGN-UHFFFAOYSA-N 466.481 4.509 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3cccnc3)CC2)N(C)C(=O)c2ccsc2)c1 12217347 OPYHNHJRUJYDQU-MXINKLCTSA-N 489.641 4.787 0 50 JJAA Cc1cccc2nc(CCNC(=O)CC[C@]3(Cc4ccc(-c5ccccc5)cc4)CCC(=O)N3)[nH]c12 12241125 BQQOHQWXEAOTFK-SSEXGKCCSA-N 480.612 4.869 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1cc3ccccc3[nH]1)CCN(C(=O)CCCc1cccs1)C2 12243268 PWZSJFMFTAUPLF-UHFFFAOYSA-N 472.614 4.770 0 50 JJAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12278566 SQIUPMCAFYICEX-NDEPHWFRSA-N 497.639 4.981 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccccc1C)CC2 14533423 GLVVORIEAJXPNG-UHFFFAOYSA-N 485.628 4.984 0 50 JJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@H](CO)C1)C(=O)c1ccc(C)s1 14998151 ISJBSGSFZNICMI-SFHVURJKSA-N 488.053 4.756 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)ccc2F)C4)cs1 15006925 JDIADJNRLARYMH-MLGOLLRUSA-N 472.586 4.758 0 50 JJAA O=S(=O)(Nc1cc2c(c3ccccc13)O[C@@]1(N3CCOCC3)CCCC[C@H]21)c1ccccc1 19774770 HFLXQNRSNZOBAL-BVAGGSTKSA-N 464.587 4.719 0 50 JJAA Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NC[C@@H]2CCCO2)cc1 19912764 FHGJMZQLVIDNRA-BIAHXVBSSA-N 456.542 4.853 0 50 JJAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(F)cc1 36611998 ZSDSZLRPCFBSKH-AQWTWLKTSA-N 488.559 4.760 0 50 JJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 39959671 OMYAREFNADKJCT-JOCHJYFZSA-N 453.633 4.877 0 50 JJAA COCCn1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c2ccccc21 230279134 MMKFPFAKOUNXJZ-PDRJRCDBSA-N 461.650 4.642 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(Cl)cc1Cl 239009588 AWSNXVFXFIVLKR-SEDIBGISSA-N 454.309 4.770 0 50 JJAA C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N[C@H]1CCCc2ccccc21 248106210 IRNGSJHIYOSKJW-JLHGSKIFSA-N 467.614 4.703 0 50 JJAA O=C(O)[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241021 RYVCSWLWUWWTJF-AZGAKELHSA-N 465.509 4.760 0 50 JJAA COc1ccc([C@H](CC(=O)Nc2ccc(C(C)C)cc2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888090205 IZJCJYOGQVVZGO-FQEVSTJZSA-N 481.545 4.964 0 50 JJAA O[C@@H](CNC1CCN(c2ccc(F)cc2)CC1)COC(c1ccc(F)cc1)c1ccc(F)cc1 1875255613 YMRXXCILPHNHGP-SANMLTNESA-N 470.535 4.829 0 50 JJAA CCOc1ccc(C2(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CCOCC2)cc1 1875308487 IJQHYXJRDYULJG-UHFFFAOYSA-N 475.467 4.632 0 50 JJAA O=C([C@H]1CCN(c2ccccc2Cl)C1)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1 1875346241 XKIMVAOEBFMALS-KSFYIVLOSA-N 485.813 4.826 0 50 JJAA FC(F)(F)[C@H]1CCCN(c2nc(Sc3ccccn3)nc(Sc3ccccn3)n2)C1 1875391171 XSERWOGNJPLBHF-ZDUSSCGKSA-N 450.515 4.743 0 50 JJAA CCc1c(C)sc2ncn3nc(-c4ccc(Cn5cc(Br)cn5)cc4)nc3c12 2808823 MSYWGYAUJFGKQJ-UHFFFAOYSA-N 453.369 4.884 0 50 JJAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)CCCC4)c3ccccc32)cc1OC 2855861 ZRTVRNDYDOTITP-GDLZYMKVSA-N 471.553 4.590 0 50 JJAA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3C)n2)cc1 2884934 SRCQYEXFGANOHR-UHFFFAOYSA-N 457.534 4.516 0 50 JJAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 8915316 OHNOHZYIEIIUNQ-CKEIUWERSA-N 467.658 4.751 0 50 JJAA COc1ccccc1CCNc1ncnc2sc(C(=O)N[C@@H](C)c3nccs3)c(C)c12 11980696 PKTAXWGEGSYSGJ-AWEZNQCLSA-N 453.593 4.610 0 50 JJAA Cc1ccccc1-c1cccc(CNCc2cc(NS(C)(=O)=O)cc(C(=O)N3CCCCC3)c2)c1 12278765 QIQRIWAAKLJIFV-UHFFFAOYSA-N 491.657 4.949 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(F)c2F)CC1 12279357 FFHYBVIMPIMHBN-DEOSSOPVSA-N 463.528 4.596 0 50 JJAA COc1cc(/C=C/CN2CCC[C@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)ccc1O 15008641 LLNZFEFBTAHAOJ-TWTZQDPRSA-N 455.624 4.663 0 50 JJAA COc1ccc(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1OCc1ccccc1 19889949 VIALJJCFGXYXNE-UHFFFAOYSA-N 480.992 4.651 0 50 JJAA CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)OCc1ccccc1 19891965 VPCXYOVEVYFMNA-JVODISISSA-N 468.594 4.602 0 50 JJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20615675 RPHXSWCTPDLSIM-UHFFFAOYSA-N 453.530 4.977 0 50 JJAA Cc1cccc2sc(NC(=O)c3cnn(C)c3C(=O)Nc3nc4c(C)cccc4s3)nc12 20617293 KIYPWGFBLBYINQ-UHFFFAOYSA-N 462.560 4.761 0 50 JJAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](C)CC 39945336 VPCXYOVEVYFMNA-KZTDQWPFSA-N 468.594 4.602 0 50 JJAA O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cc(Br)ccc1Br 52537656 ZNEXKWIKERDQGS-UHFFFAOYSA-N 487.623 4.626 0 50 JJAA Cc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)c(C)c3)c(C)c2)cc1C 1875318374 HWHDKSDBQXZXFH-UHFFFAOYSA-N 460.573 4.764 0 50 JJAA O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)Nc1cccc(N2CCOC2=O)c1 2325704595 ZQAPDBXEZKMWRA-UHFFFAOYSA-N 484.556 4.754 0 50 JJAA CN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(Oc5ccccc5F)c(F)c4)ccc1c23 2325770829 KTXXDNQVANTTLW-UHFFFAOYSA-N 480.492 4.979 0 50 JJAA CSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 822097 ULTNWGABTGMDHB-OAHLLOKOSA-N 496.184 4.994 0 50 JJAA COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2cccc(C)c2)n1 1068617 DKXRXEAFSMSALM-UHFFFAOYSA-N 457.534 4.516 0 50 JJAA COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)C(C)C)cc1 1147731 PGDDOEZXSGANOQ-DEOSSOPVSA-N 459.546 4.649 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1 1170003 JRWBIGBSDJCBEQ-UHFFFAOYSA-N 496.390 4.709 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1Cl 1183425 OAJNOQMKQKBBRS-SOFGYWHQSA-N 467.938 4.510 0 50 JJAA CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OCc1ccccc1Cl 1205848 OAAWIISAMBFSRO-UHFFFAOYSA-N 483.742 4.810 0 50 JJAA COC(=O)c1c(N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2272488 UWYCZMZDYGSZJM-IBGZPJMESA-N 491.824 4.960 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 2914641 WYDKKIHOXPNVNL-OAQYLSRUSA-N 484.379 4.803 0 50 JJAA biogenic O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 2991537 ZAJHWPSDNWQVID-UHFFFAOYSA-N 455.226 4.968 0 50 JJAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12 3778899 LUFAORPFSVMJIW-ZRJUGLEFSA-N 464.650 4.995 0 50 JJAA in-vitro CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2cccc(C(F)(F)F)c2)ccc1O 11882099 BFBCSEMJIOVHDE-FQEVSTJZSA-N 462.512 4.728 0 50 JJAA Cc1oc(-c2cccc(NS(=O)(=O)C(C)C)c2)nc1CNC(=O)c1ccc(C(F)(F)F)cc1 12052054 IDWIQJSLSLLCNE-UHFFFAOYSA-N 481.496 4.749 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NC1CCN(Cc2ccccc2)CC1)CC3 14955026 RAHVGRQXIRWFQM-XMMPIXPASA-N 484.669 4.618 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H](C)CO)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 14966176 RQRQDLRHGNSGGD-JLCFBVMHSA-N 488.531 4.665 0 50 JJAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3ccco3)c2n1 21525345 UHNDCJCMUSIDBN-QGZVFWFLSA-N 456.424 4.994 0 50 JJAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1 35999874 WCNYOIJCTJJGCG-QFIPXVFZSA-N 453.336 4.553 0 50 JJAA CC(C)(C)OC(=O)CCCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 38310669 YUHBERDYPBZPQD-QFIPXVFZSA-N 485.602 4.833 0 50 JJAA in-vitro COc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3cnc4ccccc4n3)C2)cc1 225508109 KUXHIXWWTWXLHG-SANMLTNESA-N 467.598 4.907 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c1C 239339094 LRLCPHPZBMLALS-XEAGOBSMSA-N 491.385 4.876 0 50 JJAA CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(NC(=O)NCCN3CCOCC3)cc2)CC1 252512139 NCDSTHWPGITYFS-OKDASEJXSA-N 499.055 4.592 0 50 JJAA COC(=O)c1cn(C[C@@H](c2c(F)cccc2Cl)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588172 QAFHWUNWQRMWFN-OAHLLOKOSA-N 464.884 4.569 0 50 JJAA O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942387 HEEHGKKHVOOCBE-CYWCHRQTSA-N 478.980 4.654 0 50 JJAA CCc1ccc([C@H](NC(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)c2ccccc2Cl)cc1 1875343861 XCLOOWNBRCYHFM-DEOSSOPVSA-N 497.016 4.975 0 50 JJAA CCSc1ccc(Cc2nc(-c3cc(OC)ccn3)nn2C[C@@H]2CCCO2)c(Br)c1 1875348614 WXWGZXOJZRPSAX-KRWDZBQOSA-N 489.439 4.993 0 50 JJAA CCc1noc(C[C@]2(O)CCCN(C(=O)c3ccc(SC4CCCC4)c(C(F)(F)F)c3)C2)n1 2325757647 BPIZNBXYTBMZRW-JOCHJYFZSA-N 483.556 4.895 0 50 JJAA N[C@H](Cc1csc(Br)c1)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 2325869384 LHIPWKWRJPZIJK-MRXNPFEDSA-N 466.788 4.647 0 50 JJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 994499 XJSYSXHTWIZCMQ-MRXNPFEDSA-N 496.976 4.798 0 50 JJAA aggregator O=C(Nc1ccc(I)cc1C(=O)Nc1ccccc1F)c1ccco1 1111478 AYPIBNODSITCRO-UHFFFAOYSA-N 450.207 4.528 0 50 JJAA COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1Cl 2057243 GONKLEMELCWKME-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA C/C=C(\C)CN1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 12190094 GHDOGYYEDYETRS-IJUHEHPCSA-N 457.496 4.590 0 50 JJAA CC(C)=CCC[C@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N4CCOCC4)cc3c2)CC1 12245463 ATDYGCNMCOZLDI-NRFANRHFSA-N 454.611 4.571 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n(C)n1 14994426 MEVRXYBLHWHAGW-HHHXNRCGSA-N 495.627 4.512 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)cc1 20551448 SJBCDSHAKVPJHS-QGZVFWFLSA-N 457.555 4.939 0 50 JJAA Cc1cccc(CCn2c(Cc3csc(C)n3)nnc2N2CCC([C@](C)(O)C(F)(F)F)CC2)c1 1751634847 TVNHSWYVCWNCJS-QHCPKHFHSA-N 493.599 4.715 0 50 JJAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 1772492493 YLSBYTIIDBNZDJ-RQRBGLDRSA-N 459.627 4.707 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)cc1 674756 UENNUCYDMUSDDA-UHFFFAOYSA-N 468.575 4.811 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1 675060 LLBGEDKFJDNUBA-UHFFFAOYSA-N 452.985 4.846 0 50 JJAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1 866915 AAPFJKPVGMGCOK-UKRRQHHQSA-N 454.836 4.728 0 50 JJAA CC(C)(C)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1 1084471 IGGHJDMGMCQTGE-DEOSSOPVSA-N 450.604 4.607 0 50 JJAA Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 1113792 GYRNKDNTXRQCHO-UHFFFAOYSA-N 451.777 4.553 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1 1162330 IBVSZQNLCUIJMM-UHFFFAOYSA-N 475.570 4.855 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N(C(=O)Cc2ccccc2)[C@@H]1c1cccc(OC2CCCC2)c1 1430589 GARKMOYVWJRWAN-RUZDIDTESA-N 462.546 4.681 0 50 JJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)c1 2238933 GWRBPKPTDJEIQU-FTJBHMTQSA-N 468.513 4.517 0 50 JJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1 3627011 BBRRHZVRTIMQCP-UYRXBGFRSA-N 482.334 4.555 0 50 JJAA COc1cc(NC(=O)Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc(OC)c1 8590100 HPDOLGILFWQXQS-UHFFFAOYSA-N 452.511 4.519 0 50 JJAA O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)N1CCN(c2ccccc2)CC1 9234176 WZONYPUGLLSXKR-NCELDCMTSA-N 499.592 4.864 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cccnc2SC)O3)c1 12028103 IGPXFUAMXPNVPR-QGZVFWFLSA-N 470.978 4.875 0 50 JJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cc4cc(F)ccc4[nH]2)CC3)cc1Cl 14881314 YJDNEGNBXBDFOG-QGZVFWFLSA-N 455.917 4.850 0 50 JJAA CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCOCC2)cc1 15859635 GADXNGGVOJMAQU-HSZRJFAPSA-N 453.970 4.922 0 50 JJAA COc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NCC[C@]1(c3ccccc3)CCOC(C)(C)C1)C2 39509292 QNGORCMVNLPQQX-ZTOMLWHTSA-N 480.649 4.702 0 50 JJAA CCCC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1 95582196 CJZGRIRZVHNUSM-UHFFFAOYSA-N 468.601 4.928 0 50 JJAA in-vitro COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2C(=O)O)c(OC)c1 239439187 ZOAAQRWBSAYBJU-FNZWTVRRSA-N 490.512 4.662 0 50 JJAA Cc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc3ccccc3c2=O)nc1 818239318 YTQYHVFOURXULJ-UHFFFAOYSA-N 485.594 4.943 0 50 JJAA Cc1cccc(/C=C/c2cc(C(=O)N[C@H](CO)c3cncn3C)c3cc(Br)ccc3n2)c1 2325855660 KGYSBDQFFJVFOB-AVAOGFIGSA-N 491.389 4.673 0 50 JJAA Cc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1155437 VVOWANGCIZYKHQ-UHFFFAOYSA-N 460.958 4.926 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2 1159972 UUDGHSNQSMTHEF-LJQANCHMSA-N 457.353 4.857 0 50 JJAA COc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)c(OC)c1 2791485 OPHZXYRDLFQHEA-AEFFLSMTSA-N 484.532 4.800 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(OC)cc1 2840979 HUNBIGQPMLRVDZ-UHFFFAOYSA-N 465.348 4.606 0 50 JJAA O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Br)cc1F 2851738 ZJFABSUYTUWKRZ-UHFFFAOYSA-N 483.403 4.771 0 50 JJAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 2999029 LMBRRQYAXGLFME-UHFFFAOYSA-N 470.875 4.867 0 50 JJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3051980 HDSBMSDHFNWDPX-KRWDZBQOSA-N 460.814 4.725 0 50 JJAA CCOc1ccc(OCC)c(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)c1 8610962 FLLKWKZEWAMFCI-UHFFFAOYSA-N 496.567 4.836 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)C2)cc1C 9974547 CJWRBHWNLBNVQT-JOCHJYFZSA-N 494.613 4.622 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3ccc(F)c(F)c3)CC2)N(C)C(=O)C2CC2)c1 14968258 FCCZHRNDVNWBMD-DICASGCDSA-N 482.571 4.705 0 50 JJAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=O)c1cccc(Cl)c1)OCO3 19758931 TZAILESTECCDJS-HXUWFJFHSA-N 467.953 4.504 0 50 JJAA CCCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OC)nnc1-c1csc(C)c1 20562957 ZSCXQHJDKNTGNO-UHFFFAOYSA-N 450.611 4.612 0 50 JJAA COCCCn1cc(-c2nc(-c3ccc(NC(C)(C)C)cn3)nn2Cc2ccc(F)c(F)c2)cn1 1875348947 IDQRVRCULIPVLF-UHFFFAOYSA-N 481.551 4.777 0 50 JJAA C[C@@H]1Cc2ccc(F)cc2CN1C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 2325828941 WGGACWYHYBZCSF-QGZVFWFLSA-N 459.587 4.758 0 50 JJAA COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2Cc2cn3cc(Cl)ccc3n2)cc1O 2325876244 OHGGOQZMOXQQML-OAQYLSRUSA-N 479.964 4.758 0 50 JJAA O=C(Nc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 672556 XCKMOLMBDSYSPJ-HOCLYGCPSA-N 466.261 4.953 0 50 JJAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 847968 YZBWADVUVUNZCM-SFHVURJKSA-N 467.809 4.576 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc(F)c1 1161361 PXQRWOGJVVIFMO-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA O=S(=O)(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 1230299 ZXVWHFQDXKCIHC-UHFFFAOYSA-N 486.796 4.736 0 50 JJAA O=C1CCC(=O)N1c1ccc(Oc2ccc(Oc3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1 1233567 BFZSAGKVUWJMPK-UHFFFAOYSA-N 456.454 4.578 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2264271 MYVFGMFJOAQDNY-UHFFFAOYSA-N 464.012 4.750 0 50 JJAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccc5)n4N)cc3)sc2c1 2865610 UCTSGJUUUNUSBB-UHFFFAOYSA-N 472.599 4.975 0 50 JJAA Cc1oc(-c2ccccc2NS(C)(=O)=O)nc1CN(C)Cc1ccc(CN2CCCCC2)s1 11790100 XHRZGVWIOFTPIC-UHFFFAOYSA-N 488.679 4.701 0 50 JJAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)c3cnsn3)C2)c1)Cc1ccc2ncccc2c1 12149489 JBAIMTFDSREHEM-JOCHJYFZSA-N 487.629 4.650 0 50 JJAA CSc1nnc(CCNC(=O)c2ccc3c(c2)c2ccccc2n3C)n1-c1ccc(F)cc1 12242715 FQHNFJNKHDLTLI-UHFFFAOYSA-N 459.550 4.746 0 50 JJAA CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2cccc(Cl)c2)C3=O)C1 12244032 ZYRZJBUKHIOETJ-KRWDZBQOSA-N 453.970 4.616 0 50 JJAA O=C(c1cccs1)N1CCN(C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)CC1 13961170 BVMKULCLMVBQLP-UHFFFAOYSA-N 490.532 4.766 0 50 JJAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)N[C@@H]1CCCN(Cc2ccccc2)C1 14881650 CFMHPEIECOBCCU-PDDLMNHVSA-N 469.629 4.592 0 50 JJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 16213397 BPVJZPBSUKYCDQ-UHFFFAOYSA-N 493.368 4.599 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C2CC2)n1Cc1ccc(F)cc1 20149607 CUZYATHMUIOQAN-VMPITWQZSA-N 485.603 4.693 0 50 JJAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1cc(-c2ccccc2)[nH]n1 20994624 CDDJAIOACBTRMX-HHHXNRCGSA-N 452.558 4.719 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239287347 CQJVFCAFXXTFRG-NQDKFLQJSA-N 453.325 4.803 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(Cl)cc1 245237277 YROXJZNASOVXND-LXKXAPTBSA-N 495.025 4.768 0 50 JJAA O=C(c1cc(-c2ccccn2)[nH]n1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857704906 KPILDFDLPRVTHN-HSZRJFAPSA-N 473.621 4.574 0 50 JJAA Cc1cc(NC(=O)N[C@@H]2CCC(C)(C)C[C@H]2C)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 1875332604 AJRFRUVKWLTITM-VGOFRKELSA-N 471.623 4.987 0 50 JJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(CC)nc4C)cc3n2)s1 653950 SCPMEGNUTMAOPP-UHFFFAOYSA-N 476.528 4.836 0 50 JJAA COc1ccc(Cc2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2-c2ccccc2)cc1 1136978 BDNXEEQLVMOUIH-UHFFFAOYSA-N 490.585 4.615 0 50 JJAA Cc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1173657 OYYYQEHGSLENRU-UHFFFAOYSA-N 487.419 4.578 0 50 JJAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 9559818 MJMCGOSEVCOVIG-LJQANCHMSA-N 477.557 4.915 0 50 JJAA O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCCC[C@@H]1c1cccnc1)C2 11881259 XJEIIGFAGWWEJS-PZJWPPBQSA-N 480.634 4.946 0 50 JJAA Cc1cnc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2sccc2C)C3)cn1 11978573 ZTLVPGRNGWQEJB-HSZRJFAPSA-N 488.638 4.934 0 50 JJAA CCC[C@@]1(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)NC(=O)N(CCc2cccs2)C1=O 12035305 QCAZTXIVCANINC-DEOSSOPVSA-N 492.016 4.726 0 50 JJAA COc1cc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)ccc1O 55253150 DKRMSFDSGAIZNP-UHFFFAOYSA-N 482.009 4.954 0 50 JJAA O=C(N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 253414218 WURLSJHRDRUHSP-QHCPKHFHSA-N 495.004 4.666 0 50 JJAA COc1cccc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)n1 1875302207 DOUJPWKSTUELFO-QHCPKHFHSA-N 463.409 4.595 0 50 JJAA Cc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(=O)n(-c5ccccc5)c(O)nc4c3)o2)cc1C 1875352033 QWUDEKIFTDUSQC-KRWDZBQOSA-N 482.496 4.676 0 50 JJAA Cc1cc(C)n(Cc2ccc(-c3nc([C@H]4CCN(c5ccncc5)C4)n([C@@H]4CCOC4(C)C)n3)cc2)n1 2325839763 DLVIKYHHSKESQK-AZGAKELHSA-N 497.647 4.936 0 50 JJAA COc1ccc(OC)c([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)c1 632247 JKZARSRSBSAWOD-JWQCQUIFSA-N 456.477 4.647 0 50 JJAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccc(OC)cc4OC)cc3)CCOCC2)cc1 658322 FJSYWKHVGXXEOJ-UHFFFAOYSA-N 490.556 4.652 0 50 JJAA CCOc1cc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)ccc1OCc1ccccc1 2137359 FPZRZJKSKTXVRK-HZHRSRAPSA-N 456.498 4.967 0 50 JJAA O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2856714 UDHSRZQYZHSBCD-UHFFFAOYSA-N 453.029 4.777 0 50 JJAA O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1 2942723 ORMVRKBZDMXJPT-UHFFFAOYSA-N 452.304 4.670 0 50 JJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 3052005 WEJGLVRUAJJOFG-QGZVFWFLSA-N 460.814 4.725 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 3123270 ONMGYGXYKLYHSF-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1)c1ccc(C(F)(F)F)cc1 12053316 WOIRYUPGLJLPNQ-HXUWFJFHSA-N 450.476 4.788 0 50 JJAA COc1cccc(CNC(=O)c2sc3ncnc(NCc4cccs4)c3c2C)c1OC 12190357 UOGNJCCOQBWMBN-UHFFFAOYSA-N 454.577 4.621 0 50 JJAA CSc1cccc(NC(=O)[C@@H]2C[C@H](n3cnnn3)CN2Cc2ccc(-c3ccccc3C)cc2)c1 12244386 HLZPBKGRYVKPSQ-OZXSUGGESA-N 484.629 4.825 0 50 JJAA COc1ccc2cc(CN(C(=O)[C@@H]3CCCCN3C)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 12510312 ZMSTXPPQHVXLST-VWLOTQADSA-N 493.677 4.620 0 50 JJAA CC[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1 13642448 IDZIQMKGICTAIJ-OAHLLOKOSA-N 462.472 4.837 0 50 JJAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H](NCc1nc(-c3ccccc3)cs1)CC2 14531710 LSLLJNRZNZWWPB-OAQYLSRUSA-N 477.678 4.936 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1cc(C(F)(F)F)ccc1F)CC3 19838054 WJCGFSDGOHFXAT-MRXNPFEDSA-N 488.510 4.706 0 50 JJAA CN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 23429094 GPSVHHWPZUWCGA-MHZLTWQESA-N 473.617 4.516 0 50 JJAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 226891034 DATOMUUNBYGINO-BHDDXSALSA-N 485.323 4.759 0 50 JJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 253612417 OMMPWAYKPXWRDV-GFDSHPDASA-N 460.611 4.524 0 50 JJAA COc1ccc(Br)cc1C[C@@H](CO)CNC(=O)C1(c2ccc(C(C)(C)C)cc2)CC1 1875362720 PUJARIDMEHWOLU-QGZVFWFLSA-N 474.439 4.754 0 50 JJAA O=C(Nc1cccc(COCCc2ccccc2)c1)Nc1cccc(Cn2cccnc2=O)c1 2325704768 WNFKQUPBYHCXKA-UHFFFAOYSA-N 454.530 4.695 0 50 JJAA CN(C)C[C@H](CNC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861162 HOLZDQRXEPSDHC-MHZLTWQESA-N 490.611 4.617 0 50 JJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCCCC1 674388 VCQOKAQMSQFNLH-GDBMZVCRSA-N 457.294 4.932 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1Br 684375 AUNLPQSNOYEJTJ-LJQANCHMSA-N 457.353 4.857 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl 1817450 WSBFTTGETQBSHE-CVGPFBNFSA-N 481.017 4.575 0 50 JJAA O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NC1CCCCC1 2967674 SNMYVTVYGNKWDU-QFIPXVFZSA-N 478.593 4.947 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(C)cc2)cc1 2988473 MPRPJWVENFKKDF-UHFFFAOYSA-N 490.672 4.555 0 50 JJAA CSc1ncc(Cl)c(C(=O)Nc2ccc(NC(=O)c3nc(SC)ncc3Cl)cc2)n1 3106257 HFBDGQAECBOPMJ-UHFFFAOYSA-N 481.390 4.522 0 50 JJAA C[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 12380816 CMXBNNZSOXLBAH-FQEVSTJZSA-N 496.604 4.875 0 50 JJAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3ccccc3F)n2C)cc1 12455426 WXKAKOLEDZHTJT-QHCPKHFHSA-N 476.577 4.969 0 50 JJAA O=C(CCSCCC(=O)NCCc1cccc(Cl)c1)NCCc1cccc(Cl)c1 13983842 GQAXSEYOMBYXJO-UHFFFAOYSA-N 453.435 4.524 0 50 JJAA CC[C@@H](C)n1cc(C(=O)NCc2ccccc2OC(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1 14881670 FPAXNZBHTDZCFN-QGZVFWFLSA-N 493.526 4.664 0 50 JJAA CC(=O)c1ccc(OCC(=O)NC[C@H]2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cc1 14998503 LPEYIESDMNJFLX-HXUWFJFHSA-N 483.973 4.972 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1 19740212 SNOQQUKTUJJBPJ-NDEPHWFRSA-N 494.643 4.834 0 50 JJAA COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCCc2ccccc21 101250697 FEGKPGYYJWVPHL-IGKIAQTJSA-N 467.569 4.818 0 50 JJAA COc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)C1 225515646 NEPNUJXZDWLZPH-NRFANRHFSA-N 478.599 4.720 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239164873 NBJVWQPJVPYLKG-XYNCURNNSA-N 454.309 4.770 0 50 JJAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 1772820157 POCWRVXNEZTNFG-DHPJYEEJSA-N 472.666 4.993 0 50 JJAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 1775964933 MCYCUINXRFLGCR-HVCNVCAESA-N 469.647 4.702 0 50 JJAA O=C(NC[C@@H]1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)C1)Nc1cccc(F)c1 1875342471 SXYXUMUJCIMTMW-IBGZPJMESA-N 495.530 4.895 0 50 JJAA O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)c1ccc(Br)cc1 625738 UGBLCGDMUWARSA-UHFFFAOYSA-N 453.159 4.972 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2sc(C)c(C)c2c1=O 2522389 CIOMZBFGVKGPBB-UHFFFAOYSA-N 466.426 4.896 0 50 JJAA CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 2867032 HGAMCVSBMHHUKJ-UHFFFAOYSA-N 482.368 4.656 0 50 JJAA COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 9113098 RXERIDGRLATYKX-UHFFFAOYSA-N 487.021 4.520 0 50 JJAA COC[C@H](C)Nc1ncnc2sc(C(=O)NCCc3nc(-c4ccccc4)cs3)c(C)c12 12328048 ABVUXMAOVPZKSF-AWEZNQCLSA-N 467.620 4.543 0 50 JJAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc2c(c1)OCCO2 14273615 ITVJWEBKHMPVAI-UHFFFAOYSA-N 463.965 4.686 0 50 JJAA CO[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1)c1ccccc1 14958352 SPBXWFCKFFRPLH-SVBPBHIXSA-N 474.601 4.898 0 50 JJAA CN(Cc1cccc2ccccc12)C(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 14987617 VKEXDRUYYCWKGY-UHFFFAOYSA-N 465.553 4.539 0 50 JJAA O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 16286388 NJCFQXIDZWYODW-QGZVFWFLSA-N 457.313 4.816 0 50 JJAA Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl 43206812 PDYXPCKITKHFOZ-UHFFFAOYSA-N 468.847 4.995 0 50 JJAA in-vitro Cc1n[nH]c(C)c1[C@@H]1c2cc(Br)ccc2O[C@@H](C(Cl)(Cl)Cl)[C@H]1[N+](=O)[O-] 254508377 JRZVEZYANBADJF-MELADBBJSA-N 469.550 4.697 0 50 JJAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccncc2)nc2ccccc12 409413320 HMJSWLZCAGEISV-WXVAWEFUSA-N 458.606 4.650 0 50 JJAA biogenic COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 797667 DIOXWTVAEQFOAD-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCS(=O)(=O)c1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)oc2c1 1125358 VETVBMRIKUKSHB-UHFFFAOYSA-N 454.573 4.887 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 2837113 GHPXOIHMHYMCBP-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2-c2ccccc2)c1 2851381 SVUXYBYHNJMHAN-UHFFFAOYSA-N 469.614 4.684 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1SC)Cc1ccccc1 2868964 JFQKLOBKOCSQIQ-UHFFFAOYSA-N 470.616 4.555 0 50 JJAA CCOC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1 2881462 FCZLSNKKEPLIOQ-UHFFFAOYSA-N 485.964 4.590 0 50 JJAA COC(=O)[C@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C)c1)C(F)(F)F 3619686 QFIPFSJZVBBJCV-QGZVFWFLSA-N 465.350 4.559 0 50 JJAA CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(F)cc4Cl)cc3n2)cc1 9190410 CZHBKTGZDBKNFW-UHFFFAOYSA-N 453.930 4.902 0 50 JJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1nc2ccc(Cl)cc2[nH]1 12246486 SDQJFYCIWSKRNG-KRWDZBQOSA-N 450.892 4.906 0 50 JJAA Sc1nnc(-c2cc(C3CC3)nc3c2c(C2CC2)nn3-c2ccccc2)n1C[C@H]1CCCO1 13960926 VSCQFMBFPYMEAM-GOSISDBHSA-N 458.591 4.902 0 50 JJAA COc1ccc(-c2ccccc2)cc1NC(=O)COc1ccc(-c2ncccn2)cc1CN(C)C 14988959 YDNBEWUSMGZTSU-UHFFFAOYSA-N 468.557 4.898 0 50 JJAA O=C(Cn1cccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 15005133 YDRRGXVBSCVSPE-QHCPKHFHSA-N 481.980 4.573 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15008744 MEFUWONSRBQPQV-NRFANRHFSA-N 473.019 4.723 0 50 JJAA COC(=O)c1c(NC(=S)NCCCn2nc(C)c(Br)c2C)sc2c1CCCCC2 16360990 SWNSGAPBVDIDMI-UHFFFAOYSA-N 499.500 4.756 0 50 JJAA Cc1ccc2occ(CN3CCOc4ccc([C@@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 55052764 DQIHTTPRCWWUMH-LJAQVGFWSA-N 471.553 4.783 0 50 JJAA Cc1ccc2c(Cc3nc(-c4cccc(S(C)(=O)=O)c4)nn3[C@H](C)c3ccncc3)coc2c1 1875348653 XWXAPMWPYAJODT-GOSISDBHSA-N 472.570 4.998 0 50 JJAA C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O)C(=O)c1ccccc1 670101 NMHPJLIYZXPHKT-AWEZNQCLSA-N 478.298 4.678 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 687398 MXYLKRKPWPEGQG-CQSZACIVSA-N 490.054 4.895 0 50 JJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1 839170 PUATZFKSRNKYMH-UHFFFAOYSA-N 457.552 4.542 0 50 JJAA COc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(Br)cc3)c2)cc1OC 991319 FPMWOXPGCQMMSY-UHFFFAOYSA-N 498.329 4.758 0 50 JJAA COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)c(C)c1 1166484 SAMOZRUTBMIDHN-UDWIEESQSA-N 495.329 4.897 0 50 JJAA CCOc1ccc([C@@H](NC(=O)c2ccco2)c2cc(OC)c(OC)cc2Br)cc1 1211128 BIDLHJSVALWHTD-OAQYLSRUSA-N 460.324 4.977 0 50 JJAA O=C(NCc1cccnc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 1213875 BLGIVTFTAGIEAI-GJZGRUSLSA-N 480.288 4.631 0 50 JJAA CC(C)(OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccccc1 2560716 MEAHCBOPNIDLFH-DEOSSOPVSA-N 473.525 4.847 0 50 JJAA in-vitro COC(=O)c1sc2ncn3nc(-c4ccc(Cn5nc(C)c(Cl)c5C)cc4)nc3c2c1C 2798775 YVBJUUNOEGGGDP-UHFFFAOYSA-N 466.954 4.616 0 50 JJAA Cc1cccc(-c2cccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCCc3ccccn3)c2)c1 11913195 YCKCYPZSCHAOBH-SANMLTNESA-N 453.586 4.658 0 50 JJAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 12041581 HBOIQOVVUZHOSH-AREMUKBSSA-N 469.589 4.724 0 50 JJAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CCCc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 12156755 XULVYKLIFPTKGI-NDEPHWFRSA-N 486.660 4.523 0 50 JJAA O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(-c2ccncc2)cc(-n2cnnn2)c1 12159030 KEZUDCXQBITOIK-UHFFFAOYSA-N 460.541 4.676 0 50 JJAA COc1ccc(OC)c(CN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)c1 12166268 QNWUCMVBWGQJNV-NRFANRHFSA-N 462.512 4.641 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(F)c(F)c3)cnc2n1C 14542804 DDZHPJXZHVYDJR-UHFFFAOYSA-N 478.499 4.822 0 50 JJAA Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1 218648484 ZMXBIIQMSGOIRZ-RCZVLFRGSA-N 487.648 4.755 0 50 JJAA CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 252505445 VROXTLJPYRTTSU-JWQCQUIFSA-N 452.558 4.644 0 50 JJAA CCc1nnc(-c2ccc(NC(=O)Nc3ccc(OCCN4C(=O)c5ccccc5C4=O)cc3)cc2)o1 1875319695 OAAJEOTVNINMDB-UHFFFAOYSA-N 497.511 4.618 0 50 JJAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@@H]3CCN(C(=O)c4cc(-c5ccccc5)co4)C3)C2)c1 1875360638 KDHLNJZFKCRVPP-DNQXCXABSA-N 457.574 4.593 0 50 JJAA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1cccc2ccccc12 1143503 ZKKNGZGGSXGLNM-UHFFFAOYSA-N 456.361 4.829 0 50 JJAA Cc1cc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)ccc1Br 1174893 MOKUVKWBPKFEIY-UHFFFAOYSA-N 461.271 4.727 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)Nc1cccc2ccccc12 2765849 XUYHLKUQDHYLBS-UHFFFAOYSA-N 453.911 4.728 0 50 JJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)c(C)c1 2880173 UEVVLSXUMYBMSO-UHFFFAOYSA-N 462.579 4.603 0 50 JJAA CCOC(=O)c1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 4771155 DUCOSDNEMMPOSS-UHFFFAOYSA-N 498.580 4.544 0 50 JJAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)Cc1cccc(F)c1F 11790926 BMDCZPOZDGQDGB-UHFFFAOYSA-N 490.510 4.753 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)Cc2cccc3ccccc23)c(C)n1C[C@H]1COc2ccccc2O1 12166872 ZPGQPLLVKCOFSH-QHCPKHFHSA-N 468.553 4.731 0 50 JJAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1C 12183850 IQBHJXSOFOBESK-VWLOTQADSA-N 484.591 4.987 0 50 JJAA CCOc1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4Br)CC3)o2)cc1 13959909 FRQKWNPDNXJGTB-UHFFFAOYSA-N 499.405 4.978 0 50 JJAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14541030 QCQLJDJIDIHHCP-UHFFFAOYSA-N 493.007 4.856 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)o1 14741490 XISGYCFVAHFNFL-QFIPXVFZSA-N 486.616 4.976 0 50 JJAA COc1ccc(CN(Cc2cc3cc4c(cc3nc2N(C)C)CCC4)C(=O)[C@@H]2CCCO2)cc1 14956895 GIRSJLGWFDXSIC-SANMLTNESA-N 459.590 4.506 0 50 JJAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)c1cc3ccccc3o1)C2 15070143 IKRVWEHSEJQVLZ-VAWYXSNFSA-N 451.526 4.664 0 50 JJAA O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCC(NCCOc3cccnc3)CC2)cc1 15070791 TYSATXDVDXDXCN-UHFFFAOYSA-N 464.997 4.554 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 16691643 KWSIFNLXNZNUJX-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1c(F)cccc1Cl 64066929 UWXALJUTOMXIFW-YKSBVNFPSA-N 484.930 4.831 0 50 JJAA CCc1ccc(-n2ccc(=Nc3ccccc3OC)c(C(=O)Nc3ccccc3OC)n2)cc1 238923920 QJYPFSSURNDMTI-UHFFFAOYSA-N 454.530 4.937 0 50 JJAA Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)n2)cc1 245242224 LRPPMBWLWVXPTL-BSZKWMGISA-N 481.577 4.928 0 50 JJAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccc(F)c(Cl)c2)C1 253429947 VFTWZZDXAQMWAI-IBGZPJMESA-N 477.970 4.904 0 50 JJAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 299776391 BAILKBOJNUWCCQ-HOFKKMOUSA-N 466.585 4.905 0 50 JJAA O=C(Nc1cccc(Oc2ncc(Br)cn2)c1)c1cnc(F)c(Br)c1 1775997912 UKNIQLCNWJJJNX-UHFFFAOYSA-N 468.080 4.580 0 50 JJAA CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCN(c4cccc(F)c4)CC3)cc21 1875280223 BLBWKVOBCAEQFY-UHFFFAOYSA-N 462.550 4.921 0 50 JJAA O=C(COC(=O)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O)NC1c2ccccc2-c2ccccc21 1875346797 NHZWLOVURUDJHA-HXUWFJFHSA-N 495.362 4.776 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c(C(=O)OCC)c1C 1156523 YOYXLWOGRIEDNZ-UHFFFAOYSA-N 460.335 4.978 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 1459548 RZMSRHBNSIOBRJ-UHFFFAOYSA-N 469.921 4.562 0 50 JJAA O=C(N[C@@H](Oc1ccccc1)C(Br)(Br)Br)c1ccccc1 3142304 CKSBNLHCEFLJLW-AWEZNQCLSA-N 477.978 4.660 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 9892643 DCHLDNHMGPTWRI-UHFFFAOYSA-N 462.615 4.625 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3ccccc3C)CC2)N(C)C(=O)c2cccnc2)c1 11882518 OZVBIOGWKREJSG-MUUNZHRXSA-N 485.628 4.563 0 50 JJAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)CCCCc2ccccc2)CCO3)C1 12098715 YKFRVXBTWCQPNW-VWLOTQADSA-N 450.623 4.679 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCC(N5CCCCC5)CC4)c3C3CC3)n2)c(C)s1 12209802 LKZQRYDISPBQOT-UHFFFAOYSA-N 490.677 4.976 0 50 JJAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 12465944 JCYQSZXQSXACGG-PKOBYXMFSA-N 479.890 4.752 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 14185945 TYYPKLYWULNRPF-UHFFFAOYSA-N 475.035 4.882 0 50 JJAA CN(Cc1cccc(OCCNC(=O)[C@@H]2CCOC(C)(C)C2)c1)Cc1cccc2cccnc12 14975963 SDYQUDGZJARTDS-HSZRJFAPSA-N 461.606 4.567 0 50 JJAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2F)C4)c1 15068988 CGQMSHUYVQTWHK-HXUWFJFHSA-N 477.605 4.538 0 50 JJAA COc1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)cc1 25692054 TXELNSOHDLUYGH-UUKWBXHYSA-N 458.798 4.508 0 50 JJAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]2NC(=O)N1c1ccccc1 245247534 VAJVQOGOJNDIDY-WCYRKSIYSA-N 473.529 4.728 0 50 JJAA CCOc1cc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)ccc1OC 263615053 AIDXZBRSDLFYTR-OAQYLSRUSA-N 452.898 4.932 0 50 JJAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3C)CC2=O)cc1 334161584 COAYLRIIHFJOPU-FYYLOGMGSA-N 485.584 4.704 0 50 JJAA C[C@@H](COc1ccccc1)n1nc(-c2cccc(N(C)C)n2)nc1-c1ccc(N(C)C)c(F)c1 1875348109 XQNIJAHHHWYZEP-SFHVURJKSA-N 460.557 4.918 0 50 JJAA Cn1c(-c2cccc(NC(=O)[C@@H]3C[C@@H]4COCC[C@@H]4N(C(=O)OC(C)(C)C)C3)c2)nc2ccccc21 1875352499 JQPGHTISXVOXTD-VIZSFHNOSA-N 490.604 4.841 0 50 JJAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1 866914 AAPFJKPVGMGCOK-DZGCQCFKSA-N 454.836 4.728 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1CCCC2 935652 HLUGZVCCZRHQBO-CQSZACIVSA-N 455.532 4.624 0 50 JJAA COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 1110734 KTSQHPWIGZDUNA-UHFFFAOYSA-N 460.939 4.719 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)ccc1Cl 1118199 BMEPPVPCFDSJIT-UHFFFAOYSA-N 486.977 4.654 0 50 JJAA C[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2 2320738 XJZITXWFRRCBNX-BCHFMIIMSA-N 452.554 4.650 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)O)c(OCC)c1)Nc1ccccc1-2 2823720 UVUZJTSLPMJKTR-JOCHJYFZSA-N 482.562 4.796 0 50 JJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1 3619277 GUDYLQXLIDCUNN-HAHDFKILSA-N 492.373 4.962 0 50 JJAA CCOc1ccc([C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N2Cc3ccccc3C2=O)cc1OC 8592378 BRVNPJBZMLGKPU-HSZRJFAPSA-N 488.540 4.606 0 50 JJAA COc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2cccc(F)c2)ccc1O[C@@H]1CCOC1 12247873 JATFZLJZPQJXTI-PVOYRIJTSA-N 462.521 4.639 0 50 JJAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccc(F)cc1F)CC2 14531207 VGVUSIKIVFBDDX-UHFFFAOYSA-N 484.591 4.638 0 50 JJAA COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Br)c1OCc1ccccc1 15231461 ZBLCEORHSJWKGI-FYJGNVAPSA-N 493.382 4.807 0 50 JJAA CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 38217837 VFCRKLWBYMDAED-REWPJTCUSA-N 489.655 4.786 0 50 JJAA investigational COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5c(F)cccc5Cl)CC4)c3C2=O)cc1 55036400 CJOQEAAJHMFNFX-UHFFFAOYSA-N 493.966 4.606 0 50 JJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 257346882 CQMZFUHXKMOZCK-NELYVLFESA-N 490.637 4.800 0 50 JJAA CCOc1c(Cl)cc(CNC(=O)Nc2ccc(-n3nnc4ccccc43)cc2)cc1OC 1220129508 SYNQWOPZFCWYPO-UHFFFAOYSA-N 451.914 4.803 0 50 JJAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(Cc5ccc(Cl)cc5)c4n3)c(O)c(C)c2oc1=O 1857526253 IKOKMQVGNLOWJE-UHFFFAOYSA-N 489.915 4.603 0 50 JJAA COc1ccc2cc1OCCCCN(C(=O)c1cnc3cccnn13)CCc1c([nH]c3ccccc13)C2 1857699952 FWHLXFGSPJYMCU-UHFFFAOYSA-N 495.583 4.668 0 50 JJAA COc1cc(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)cc(OC)c1OC 636722 VGEYSDLCULVEIE-UHFFFAOYSA-N 480.904 4.727 0 50 JJAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)c(OC)c1 1070612 LEOQSPFOAWXADL-SANMLTNESA-N 465.933 4.673 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1Br 1146840 RIMQBYMELNKNOB-UHFFFAOYSA-N 459.365 4.521 0 50 JJAA COc1ccc(N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 1232877 MDXHDWCQUWRPFP-HNNXBMFYSA-N 452.563 4.996 0 50 JJAA O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1I 2979939 HGBIBQWUDLADHF-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 2993162 IBFHHOJUPFDUGC-UHFFFAOYSA-N 455.226 4.968 0 50 JJAA CC1(C)Cc2nc3sc4c(=O)n(Cc5ccc(Br)cc5)cnc4c3cc2CO1 9459738 AWVZCKPQXHEOAU-UHFFFAOYSA-N 456.365 4.668 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(Cc1cccc3nccnc13)CC2 12034567 ACRSXOYFCWVGQX-IHLOFXLRSA-N 492.623 4.592 0 50 JJAA O=C(c1ccc2cc[nH]c2c1)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14743198 NRWUDKGNCRTPCS-UHFFFAOYSA-N 478.527 4.778 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1O 15010124 XIQNRZVUHJBDDK-IUXPMGMMSA-N 452.301 4.929 0 50 JJAA COc1ccc(CCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 15823039 YNOVREIURHWPML-UHFFFAOYSA-N 493.412 4.556 0 50 JJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cc(C)cn2c1C(=O)c1cc(C)ccc1C 707145 KEABLDYMJUFJRY-UHFFFAOYSA-N 489.659 4.771 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccc(Br)cc2)cc1 1139376 QUVUZEHJMFNQKK-UHFFFAOYSA-N 491.382 4.726 0 50 JJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)c1ccc(Cl)cc1 1149080 MTLZDIZGKXZIRQ-UHFFFAOYSA-N 496.050 4.754 0 50 JJAA COc1cc(NC(=S)NC(=O)c2ccccc2OC)ccc1NC(=O)c1cc2ccccc2o1 1173620 OHZMSFUYXNSKBD-UHFFFAOYSA-N 475.526 4.829 0 50 JJAA Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC(C)C 1440890 XWBSCHJGKJZGNI-QZTJIDSGSA-N 468.928 4.837 0 50 JJAA Cc1cc(=O)oc2cc(NC(=S)Nc3cnn(Cc4ccc(Br)cc4)c3)ccc12 2809055 PRERSHVLDYTBIG-UHFFFAOYSA-N 469.364 4.918 0 50 JJAA NC(=O)c1c(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2 2866169 IYQKJAZNXDNEGF-UHFFFAOYSA-N 496.536 4.916 0 50 JJAA CCOC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c(C(=O)OCC)c1C 2996695 QDJJXLKYJXINDU-DHZHZOJOSA-N 480.995 4.590 0 50 JJAA Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1C 3026444 GYEUWPACRADVFE-UHFFFAOYSA-N 473.576 4.900 0 50 JJAA CCOc1ccc(CCNC(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)cc1OCC 8868492 BJXDAXKSRUUGHG-UHFFFAOYSA-N 477.557 4.705 0 50 JJAA biogenic COc1cccc(OC)c1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccsc1)[C@@H]2OC 12125506 PSJSXMURTNQZEJ-FTJBHMTQSA-N 492.641 4.799 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](C(=O)CC(C)C)C3)CCC(=O)N2)c2ccccc12 14878945 BJSUNQDIFDMCAW-MNNSJKJDSA-N 478.633 4.674 0 50 JJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1 16269018 YBVWULXYDNLTLC-NHCUHLMSSA-N 493.629 4.588 0 50 JJAA CCOC(=O)c1c(NC(=S)N2CCN(C(=O)c3ccco3)CC2)sc(C)c1-c1ccccc1 16345620 WUVTVSWAJVDDBT-UHFFFAOYSA-N 483.615 4.648 0 50 JJAA COc1ccccc1N1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 19772674 UTHSXJAVECFZRC-RICCYLBVSA-N 476.661 4.725 0 50 JJAA CCOC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1 34800666 BVDSDSFBMWNKAQ-HSZRJFAPSA-N 467.363 4.944 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1C(F)(F)F 52606447 UNDGIKURMKXQHT-JXFKEZNVSA-N 462.541 4.842 0 50 JJAA O=c1c(CN2CCOc3ccc(CN4CCc5sccc5C4)cc3C2)coc2ccccc12 299789254 YFFMLNVQFYCMTH-UHFFFAOYSA-N 458.583 4.807 0 50 JJAA COc1ccc(CCN(C)C(=O)Cn2ccc3cc(Br)ccc32)cc1Br 1875341146 HXIBDUPKGJWKQM-UHFFFAOYSA-N 480.200 4.876 0 50 JJAA O=C1C[C@H](Nc2ccc(Cc3nc4ccccc4[nH]3)cc2)C(=O)N1c1ccc(Br)cc1 1133268 GMQVTXKRWMLIPH-NRFANRHFSA-N 475.346 4.660 0 50 JJAA CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1144075 NCBZOGAIJGBGBI-UHFFFAOYSA-N 471.966 4.517 0 50 JJAA COc1ccc(N2C(=O)c3ccc(NC(=O)c4ccc(Br)cc4)cc3C2=O)cc1 1170973 QLPOOSCYHRRCGP-UHFFFAOYSA-N 451.276 4.511 0 50 JJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)cc1OC 2245908 VWMUIOJZSBPURC-JWQCQUIFSA-N 456.477 4.647 0 50 JJAA O=C(Cc1ccccc1)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 2667202 HAVJKVLJDZOEKX-HNNXBMFYSA-N 483.564 4.758 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2ccccc2F)cc1 2730079 NSQFDLYAXWTGHJ-QHCPKHFHSA-N 477.561 4.674 0 50 JJAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3c(C)c(C)cc(C)c3C)c3ccccc32)cc1OC 2855407 QQSHRUZNLVCFHV-GDLZYMKVSA-N 473.569 4.945 0 50 JJAA CC[C@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12053867 IADFRODJCAHAEN-HSZRJFAPSA-N 494.583 4.626 0 50 JJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(F)cc1 12417474 OPRINOMEJIBPDD-UHFFFAOYSA-N 453.554 4.945 0 50 JJAA COc1ccc(CCNC2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)cc1OC 14882949 NFHUFBAHIMXXHQ-QFIPXVFZSA-N 487.644 4.996 0 50 JJAA CCOc1ccc2nc(N3CCC(C(=O)N[C@@H](c4ccccc4)c4ccncc4)CC3)nc(C)c2c1 14969394 PEICOCLYSSKREZ-MHZLTWQESA-N 481.600 4.854 0 50 JJAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 14992844 JHHALFSONKBTSA-QHCPKHFHSA-N 490.489 4.734 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Oc2ccc(C=O)cc2OC)cc1 22239201 DKRNSHBBJSTVLW-PTNGSMBKSA-N 454.482 4.988 0 50 JJAA COc1cccc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2C)c1OC 328600709 ZAQGLWXMFWYETO-QFIPXVFZSA-N 450.560 4.861 0 50 JJAA O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)N1CCC[C@H]1c1ccc(O)cc1 1187324749 ALKMOVILXFHVQW-INIZCTEOSA-N 450.276 4.699 0 50 JJAA COc1ccc(NC(=O)c2cnc(-c3cnccn3)s2)cc1OCc1ccc2ccccc2n1 1875363386 XAEYTOOENUZEIE-UHFFFAOYSA-N 469.526 4.988 0 50 JJAA CC(C)[C@H](CC(=O)N[C@@H](CNC(=O)c1cnc2sccn12)c1ccccc1F)c1ccccc1 2325877229 MUJAMMPDHYFTAZ-UNMCSNQZSA-N 478.593 4.952 0 50 JJAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 635822 SRMFKPUFIGVFKI-FTJBHMTQSA-N 468.513 4.517 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)cc1 1059655 JSBVPVFOYCGWDT-UHFFFAOYSA-N 493.354 4.674 0 50 JJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1 1408937 HPFPVNLIRSCJJF-UHFFFAOYSA-N 466.364 4.618 0 50 JJAA O=C(Nc1ccc(Br)cc1F)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F 2499724 UOVDSXLILOYFAF-UHFFFAOYSA-N 473.339 4.591 0 50 JJAA O=C(Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O)NCCCc1ccccc1 8610852 UEMVJTDHXMTXAA-UHFFFAOYSA-N 484.987 4.802 0 50 JJAA COc1cc(SC)ccc1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 10076229 HKEDEKBHRAPTGY-UHFFFAOYSA-N 461.587 4.632 0 50 JJAA Cc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3O)cc1C 11838872 BQFUJNMQAWITTP-WDYNHAJCSA-N 454.614 4.612 0 50 JJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc(OCCO)c2)CC1 12279834 ICBUBCNMSQKIKB-AREMUKBSSA-N 496.648 4.854 0 50 JJAA O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC[C@H]1CCCO 12464028 DMDGSNNAESPBAH-VWLOTQADSA-N 450.623 4.540 0 50 JJAA CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1 14973112 COEOQPSLEGYCOQ-GDLZYMKVSA-N 484.575 4.795 0 50 JJAA CSCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(C(C)=O)s2)CC1 15005768 JSSQGGYRDXMDAJ-NRFANRHFSA-N 490.666 4.765 0 50 JJAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1C 16400767 FCEZYWSNTMYSBV-SFTDATJTSA-N 493.629 4.588 0 50 JJAA Cc1c(CN2CCC(n3c([C@@H]4CCCO4)nc4ccccc43)CC2)c(=O)n(-c2ccccc2)n1C 19740885 DOMOLZVJZRRSQH-SANMLTNESA-N 471.605 4.523 0 50 JJAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)C4CCCCC4)C3)c2C1=O 39490066 KJVHZOTXTGFNMW-ROUUACIJSA-N 480.634 4.508 0 50 JJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccccc3OC)C2)cc1OC 242389551 ZYFWHSQLOWRYNC-OAQYLSRUSA-N 466.559 4.561 0 50 JJAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc(-c3ccccc3C(=O)O)o1)CC(=O)O2 253415204 ZZJLNXREYJESFS-NRFANRHFSA-N 485.492 4.504 0 50 JJAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]4[C@@H]3[C@H](OC(C)=O)C[C@H]2C1 257355580 BKPNMUHLOXZELU-IYPQJZRPSA-N 492.653 4.590 0 50 JJAA CC(C)(C)OC(=O)[C@@H]1CN(Cc2nc(-c3cccc(Br)c3)no2)Cc2ccccc21 1875303109 WIJHUSRZYPPWEI-LJQANCHMSA-N 470.367 4.940 0 50 JJAA O=C(c1ccc(Oc2ccccc2F)nc1)N1CCC([C@H]2CCCN(C(=O)C(F)(F)F)C2)CC1 1875331194 USQCBQPTSGRUQG-SFHVURJKSA-N 479.474 4.666 0 50 JJAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)ccc1OC1CCCC1 1123401 DRMXJZJCSRORFN-QHCPKHFHSA-N 451.592 4.757 0 50 JJAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1cc(OC)cc(OC)c1 2841528 GJTWZEDICURAES-UHFFFAOYSA-N 470.572 4.654 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3ccccc3C)CC2)N(C)C(=O)c2cccnc2)c1 11882517 OZVBIOGWKREJSG-NDEPHWFRSA-N 485.628 4.563 0 50 JJAA CC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 11969465 HMCFJWCVEWQVQP-WBVHZDCISA-N 496.658 4.627 0 50 JJAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@@H](c4ccccc4)C3)cc2)c1)c1cccnc1 12036455 BPOHFLBMIQGYCF-HSZRJFAPSA-N 451.530 4.539 0 50 JJAA COc1ccc(CN(Cc2ccncc2)C(=O)[C@H]2CCCO2)cc1OCc1ccccc1F 12247485 NQALYUZTBBNWIA-XMMPIXPASA-N 450.510 4.516 0 50 JJAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cccc(-c3ccccc3C)c1)CC2 14754469 NRMHWNXAKWFWPW-UHFFFAOYSA-N 498.627 4.502 0 50 JJAA CCOCCCN[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 14987905 AGGMUCWKTZGRSI-QGZVFWFLSA-N 453.633 4.595 0 50 JJAA COc1cccc(CNc2ncnc3sc(C(=O)N[C@H](C)c4csc(C)n4)c(C)c23)c1 14996093 XBGOXJBEXFTDFG-CYBMUJFWSA-N 453.593 4.876 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 15768243 IIWZUKNGGKTPSJ-KGENOOAVSA-N 495.329 4.566 0 50 JJAA COc1ccc(/C=C/C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)cc1OC 19635188 LPMGCQWWCWMUNT-ZOBSEURRSA-N 489.616 4.847 0 50 JJAA CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OC)nnc1-c1cccnc1 20214235 BBQMZKMHPKODKI-UHFFFAOYSA-N 479.587 4.606 0 50 JJAA O=C(NCCOC(=O)c1ccc(Oc2ccccc2)nc1)c1ccc(Oc2ccccc2)nc1 170619168 PQUPONULYLFUGJ-UHFFFAOYSA-N 455.470 4.648 0 50 JJAA Cc1cc(Br)c(NC(=O)COc2ccc(C(=O)O)cc2Br)cc1C 226233976 GHLXSODWKHEOCC-UHFFFAOYSA-N 457.118 4.544 0 50 JJAA Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)-c4ccccc4C5)CC3)n2)cc1 837754551 KUTRGEXWLYFGPR-UHFFFAOYSA-N 450.542 4.574 0 50 JJAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)OCc2ccccc2)CC1 1875268259 LSXNURSIGYHJJV-UHFFFAOYSA-N 485.993 4.779 0 50 JJAA COc1cc(C2(C(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)CCC2)ccc1C 1875288086 NCCDEEALNYBMMQ-IBGZPJMESA-N 482.588 4.533 0 50 JJAA O=S(=O)(c1cccc(-c2nnc(-c3ccc(Br)cc3)o2)c1)N1CCCCCC1 990960 IPDHDLPQTHABSO-UHFFFAOYSA-N 462.369 4.731 0 50 JJAA COc1c(C)cccc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1070992 GGCHUVGZINDZBK-UHFFFAOYSA-N 463.965 4.872 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2 1159973 UUDGHSNQSMTHEF-IBGZPJMESA-N 457.353 4.857 0 50 JJAA CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccccc3C)cc12 1209024 SOHVBAJEAAUKPY-UHFFFAOYSA-N 452.326 4.790 0 50 JJAA COc1ccc(CCN2C(=O)[C@H](Oc3ccc(Cl)cc3)[C@H]2c2ccc3c(c2)OCO3)cc1 1420879 VHIGELFBCXXPIW-DNQXCXABSA-N 451.906 4.651 0 50 JJAA COc1ccc(CCNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)cc1OC 2755783 JAHMNORJOFZTCW-IFXJQAMLSA-N 480.512 4.595 0 50 JJAA Cc1c(C(c2ccccc2F)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4010324 DMVMZIFTGYJOHB-UHFFFAOYSA-N 482.559 4.602 0 50 JJAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 12023218 GFHVRBLLXADTGP-QGZVFWFLSA-N 462.575 4.604 0 50 JJAA COc1ccc(CN(Cc2ccncc2)C(=O)[C@@H]2CCCO2)cc1OCc1ccccc1F 12247484 NQALYUZTBBNWIA-DEOSSOPVSA-N 450.510 4.516 0 50 JJAA CCCCNC(=O)CSc1nc(O)c2sc(=S)n(-c3cc(Cl)ccc3OC)c2n1 13138835 KQHVSVIVKUAVSY-UHFFFAOYSA-N 471.029 4.587 0 50 JJAA O=C(COc1ccccc1Cl)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccccc1Cl 13898482 BBOGDFHKKHYYKH-UHFFFAOYSA-N 489.311 4.727 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)cc(F)c2)C4)cs1 15002352 XSOBRMXMUVHVQM-SJCJKPOMSA-N 472.586 4.758 0 50 JJAA O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 16286201 WGDQTLPUNHQPPG-UHFFFAOYSA-N 474.630 4.876 0 50 JJAA COCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 20605469 KRTSDCISPMHOHW-UHFFFAOYSA-N 460.275 4.549 0 50 JJAA Cc1nc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)cs1 55073414 YYQWLJDQYHOKTE-UHFFFAOYSA-N 478.662 4.589 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239030619 CDEKWQCTNKVVHW-KPARWEMLSA-N 453.325 4.803 0 50 JJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1 253427080 KXTPHRGVEZAQAB-QFIPXVFZSA-N 496.585 4.569 0 50 JJAA CC(=O)OC[C@@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253612504 SZFAWVIPSFYGQF-OGERHDGRSA-N 460.611 4.992 0 50 JJAA CN(Cc1nc2ccccc2s1)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 299766421 ODWHPVRARSKJBJ-MHZLTWQESA-N 493.604 4.814 0 50 JJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)ccc21 728221745 VBRDVLBMKQLHFY-RRPNLBNLSA-N 496.563 4.561 0 50 JJAA O=C([C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)N1CCC[C@@H](c2ccc(F)cc2)CC1 1875334489 PQHJUZBTGLXMFR-MCCOCYNGSA-N 456.558 4.652 0 50 JJAA C[C@H]1CC(C(=O)N2CCC3(CC2)CCN(c2nccc4c2C(=O)OC4(C)C)CC3)C[C@H](C)C1 1875338440 YEMOKVYWXDAXOG-RTBURBONSA-N 453.627 4.768 0 50 JJAA C[C@H]1C(=O)Nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3Cl)ccc2N1C 1875342309 KRGJNLAKRKRDKL-AOMKIAJQSA-N 499.011 4.551 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3ccccc3c2=O)cc1 1088888 PSSXUCOQHPWFKY-UHFFFAOYSA-N 461.543 4.524 0 50 JJAA O=C(Nc1c(C(=O)Nc2ccc(Br)cc2)cnn1-c1ccccc1)c1ccco1 1104430 YJFINCRHJPAPJS-UHFFFAOYSA-N 451.280 4.732 0 50 JJAA CCOc1c(I)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OC 2844327 RZCKQPUBDPXAGB-DHDCSXOGSA-N 483.689 4.696 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)sc2c1CCCC2 2848084 YPOJYFSJJWBFNT-UHFFFAOYSA-N 484.647 4.737 0 50 JJAA CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 6470360 AOILEFUNGQTNDW-LICLKQGHSA-N 492.347 4.791 0 50 JJAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(Cc2cccc(OCc4ccccc4)c2)CC3)n1 11786159 KKTQOAXAKVQFBW-HHHXNRCGSA-N 455.602 4.888 0 50 JJAA Cc1cccc(CN2CCC(c3nnc(SCCc4ccccc4)n3C[C@H]3CCCO3)CC2)n1 12135702 JSJJZQZWNSPKFQ-RUZDIDTESA-N 477.678 4.875 0 50 JJAA CN(Cc1nc2ccccc2s1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O 14880663 KQSUPMKRGZHYBG-NDEPHWFRSA-N 489.641 4.922 0 50 JJAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2Cl)CC1 14880743 YEDHXNMOEDNPCL-UHFFFAOYSA-N 464.009 4.796 0 50 JJAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c(C)c1C 20293939 POFSGNQRJMFGQA-UHFFFAOYSA-N 455.477 4.831 0 50 JJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 101880274 BYCVXNROIZDRLR-OLMNPRSZSA-N 456.336 4.636 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)cc(NC(=O)C3CCC3)c21 104501618 UWINTSYBNOUVNZ-YPAWHYETSA-N 481.600 4.706 0 50 JJAA CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758959 VOWWZEQQZNMHFE-RUZDIDTESA-N 472.589 4.769 0 50 JJAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)OCC2 1875306369 BYWBCEIMKUTZLV-JOCHJYFZSA-N 458.377 4.794 0 50 JJAA CC[C@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)Oc1ccccc1C 1875327537 YKWWQPDXOPPNCL-TZIWHRDSSA-N 468.598 4.751 0 50 JJAA O=C(NCCc1ccc(N2CCOCC2)c(F)c1)c1ccc2ccc(Br)cc2c1 1875333648 GDCHNOAJGUPWAB-UHFFFAOYSA-N 457.343 4.551 0 50 JJAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)C1 1875391273 ROOSBFJFDNBAIP-CQSZACIVSA-N 450.486 4.813 0 50 JJAA COc1ccc([C@H](NC(=O)N[C@H]2CCCN(C3CCCCC3)C2)c2ccccc2OC)cc1 2325829621 NYXSSXHJBQZVAP-LVXARBLLSA-N 451.611 4.890 0 50 JJAA Ic1ccc(Cn2nnnc2N2CCC[C@H](CCCc3ccccc3)C2)cc1 2325842299 UCZRITIGUTUXGM-IBGZPJMESA-N 487.389 4.565 0 50 JJAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(OC)cc2OC)cc1 843552 NVOFCQQDDIVHLH-FTJBHMTQSA-N 468.513 4.517 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1OC 866091 JCWLWHLQMNHUDO-GHTZIAJQSA-N 474.483 4.833 0 50 JJAA Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 1146884 CRMZBXSXDULBIF-UHFFFAOYSA-N 451.777 4.937 0 50 JJAA CN(C)S(=O)(=O)c1cc(C(=O)NC(C)(C)Cc2ccc(Cl)cc2)c(Cl)cc1Cl 1425310 UQJKLVRAZWCOFU-UHFFFAOYSA-N 463.814 4.648 0 50 JJAA CCOC(=O)c1c(C)oc2nc(C)nc(NCC3CCN(Cc4cc(C)ccc4C)CC3)c12 8596018 WLCWIWHWUDOTIH-UHFFFAOYSA-N 450.583 4.957 0 50 JJAA Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NC[C@H](C)c3ccccc3)c(=O)c21 8611071 PAQXNKHLIPZDIX-NRFANRHFSA-N 464.569 4.628 0 50 JJAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1c[nH]nc1C1CCCCC1)CC2 12150926 IQAYDTSXYNIRBH-FTJBHMTQSA-N 482.694 4.540 0 50 JJAA COc1ccccc1NC(=O)c1cc(CNCc2ccc3cccnc3c2)cc(NC(C)=O)c1 12166454 MNOBUWKBBVJGHT-UHFFFAOYSA-N 454.530 4.744 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCCC[C@H]3c3cccnc3)c21 12213650 WADZHVSBQZJUGC-VWLOTQADSA-N 489.620 4.964 0 50 JJAA C[C@]1(C2CCN(Cc3ccccc3C(F)(F)F)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 12281014 HMLQRJOYGWIKIG-HSZRJFAPSA-N 463.475 4.567 0 50 JJAA COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)c(OC)c1 12282994 IPFPHVWXJKOSPV-UHFFFAOYSA-N 489.601 4.832 0 50 JJAA Cc1nc([C@@H](C)NC(=O)c2c(CCc3ccccc3)n(Cc3ccccn3)c(C)cc2=O)cs1 12455487 COUFGULBJDQIAZ-LJQANCHMSA-N 472.614 4.641 0 50 JJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1 16269021 YBVWULXYDNLTLC-LEWJYISDSA-N 493.629 4.588 0 50 JJAA CCCCCON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216120378 PDNWWQLAJGCVFN-RUBFCSMDSA-N 455.980 4.555 0 50 JJAA CC(C)(C)OC(=O)C1CCC(NC(=O)N2CC[C@@H](c3cccc(Br)c3)C2)CC1 1230495538 GNDABCIZTDNIKK-URSIVYNOSA-N 451.405 4.849 0 50 JJAA Cc1nc2sccn2c1C(=O)c1ccc(NC(=O)c2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2)cc1 1875254315 CSDBJAGBQPHJQD-HDICACEKSA-N 488.613 4.797 0 50 JJAA Cc1cccc(C)c1CN(CC(C)C)C(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 1875335020 PFWXNZIGGGYZRY-VWLOTQADSA-N 499.696 4.926 0 50 JJAA COC(=O)c1cc(NS(=O)(=O)c2ccc3onc(Cl)c3c2)cc2c1Oc1ccccc1O2 2325822187 HTIDQKIDYPTIBO-UHFFFAOYSA-N 472.862 4.967 0 50 JJAA Cc1oc(-c2cccc(NC(=O)c3ccccc3)c2)nc1CNC(=O)CSc1ccccn1 2356096829 ARKSLPGIDKMPKF-UHFFFAOYSA-N 458.543 4.706 0 50 JJAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)c2cccc(Oc3ccccc3)c2)CCCN1 2356161832 LUZFGWWEAVVXDC-MHZLTWQESA-N 471.601 4.942 0 50 JJAA COc1cc(OC)c([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC 855138 DKKLTAWGPZMVDJ-DEOSSOPVSA-N 471.600 4.816 0 50 JJAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 935607 NVGPJDJNKPTLHN-LJQANCHMSA-N 473.554 4.955 0 50 JJAA COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1 1068481 CFMNEJRKNNRMCS-HSZRJFAPSA-N 465.525 4.891 0 50 JJAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 1098780 CXIKHYZRHADWGD-UHFFFAOYSA-N 465.966 4.908 0 50 JJAA COc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)c1 1170488 ULCXTCMRFSIXIA-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2I)cc1 2874826 JDJBJIQYWYPJIH-UHFFFAOYSA-N 472.282 4.804 0 50 JJAA O=C(Cc1ccccc1)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)Cc3ccccc3)c2)c1 3005266 CZMBNSNIMSOIPP-UHFFFAOYSA-N 484.577 4.882 0 50 JJAA CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)OCCO4)cc1 8594238 KUZHQIHAHWTXHJ-UHFFFAOYSA-N 487.531 4.725 0 50 JJAA Cc1c(C(c2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 8662735 MVORKPUWYTYCEO-UHFFFAOYSA-N 482.559 4.602 0 50 JJAA biogenic COc1ccc(/C=C/C(=O)NCc2nnc(SCCc3ccccc3)n2CC(C)C)cc1 11970477 OYCXTSVYCAUYDI-SDNWHVSQSA-N 450.608 4.607 0 50 JJAA O=C(c1ccc(-n2ccnc2)cc1)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 12217759 DIOGVOFMCYHLCF-HHHXNRCGSA-N 468.557 4.668 0 50 JJAA Cc1cc(C(=O)N2CCOc3c(cc(-c4cccnc4)cc3OCCc3cccs3)C2)n(C)n1 12218839 RANIPLKKASMOSC-UHFFFAOYSA-N 474.586 4.508 0 50 JJAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)C(C)(c3ccccc3)c3ccccc3)cc2)CC1 12381858 BCLSPKVUKQUULF-UHFFFAOYSA-N 455.602 4.936 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CC(C)C)cc12 14747082 MTNAIKZQHPLUDL-IBGZPJMESA-N 480.609 4.887 0 50 JJAA COC(=O)c1sc2nc(CN3CCC(Cc4ccccc4)CC3)ccc2c1NC(=O)C1CC1 14982201 QPSLJUIOPQRJNU-UHFFFAOYSA-N 463.603 4.886 0 50 JJAA O=C(NCc1ccccc1)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1 16225924 AFRMVNCOKWNPLR-OAXNYFJGSA-N 451.320 4.686 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC 19894446 NIWPGRIRBQXFLJ-UHFFFAOYSA-N 458.484 4.502 0 50 JJAA Cc1sc2ncn(CC(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)c(=O)c2c1C 20602098 RFMCUYCZUMYINF-UHFFFAOYSA-N 487.507 4.795 0 50 JJAA O=C(O)c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4nccs4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1 245255013 DORMNIVSDNEPEU-KBHZDZBVSA-N 481.599 4.939 0 50 JJAA COc1cc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)c2ccccn2)cc(OC)c1OC 1775975355 HQXQRFQDMONUCV-UHFFFAOYSA-N 459.502 4.918 0 50 JJAA O=C(N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325722635 VIBRBLDOOOHISI-GMAHTHKFSA-N 458.493 4.951 0 50 JJAA Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 821587 AETLAKCRDRSEFE-UHFFFAOYSA-N 456.346 4.962 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 1069749 UWHREKSMQAFXFP-VWLOTQADSA-N 484.335 4.772 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1I 1077974 HFKSDOCAQRNQFP-UHFFFAOYSA-N 491.656 4.773 0 50 JJAA C[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 1078807 KCEIHGNNOUCTTJ-GYCJOSAFSA-N 450.332 4.703 0 50 JJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(OC)c(OC)c4)c3n2)cc1 1129436 JFWXCIJPJGQSNM-UHFFFAOYSA-N 454.433 4.612 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccc(C)cc2C)cc1 1142716 AUDYBKKSNSWAFA-UHFFFAOYSA-N 493.629 4.584 0 50 JJAA Cc1cc(OCC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)ccc1Br 1163435 NESRKUSNHRBYPN-UHFFFAOYSA-N 473.392 4.835 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1Br 1171108 HWMJUXMTIPRNIW-UHFFFAOYSA-N 496.390 4.709 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1194264 BZXKNPRMHJFRGK-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CS(=O)(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1 1252553 MQIGSTBDMLXOKM-JOCHJYFZSA-N 477.973 4.959 0 50 JJAA O=C(Nc1cccc2ccccc12)c1cc(S(=O)(=O)NC[C@H]2CCCO2)c(Cl)cc1Cl 1422348 XVFOJNPALPJLMQ-OAHLLOKOSA-N 479.385 4.856 0 50 JJAA Nc1nnc(S[C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)s1 2843262 VYECXKANTGQYKH-ROUUACIJSA-N 475.020 4.794 0 50 JJAA CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 8448938 GUIFSNURZPSELP-UHFFFAOYSA-N 490.350 4.551 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2cn3ccsc3n2)CC1 11784745 BOGFBSGYHPEICZ-QHCPKHFHSA-N 494.592 4.672 0 50 JJAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NC[C@H]3CCCN(c4ncccn4)C3)CC2)cc1 11790368 OJVSDPUHKBZBMY-RUZDIDTESA-N 498.675 4.523 0 50 JJAA COc1ccc([C@H](C)N(C)C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)cc1 11910828 YAJOCSZFEBZFIX-WRONEBCDSA-N 470.569 4.598 0 50 JJAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(c3ccccc3)CCCCC2)c1=O 12330733 DNJISFLFWXJDCF-UHFFFAOYSA-N 485.628 4.667 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(CCCc4ccccc4)CC3)C2=O)cc1 14534946 NCHVPJIUYYILHV-UHFFFAOYSA-N 463.622 4.583 0 50 JJAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1 16489064 XDKKHDXKVPIVDU-UHFFFAOYSA-N 481.552 4.771 0 50 JJAA COCO[C@]12C=C([C@]3(O)C[C@H]4CC[C@@]3(/C=C/Oc3ccc(OC)cc3)C4(C)C)CC[C@H]1OC2 104305887 DODJAPNCWWIEPU-SHOFYPIASA-N 456.579 4.623 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)c(CCc2ccccc2)n1Cc1ccccn1 104419083 CIDCSWJQEJHREM-DGWZTRNLSA-N 479.624 4.717 0 50 JJAA Cc1c(-c2nc3sc(=Cc4ccc(OCc5ccccc5)cc4)c(=O)n3n2)oc2ccccc12 254598298 TXRKCDZIRUVMIL-UHFFFAOYSA-N 465.534 4.999 0 50 JJAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccncc1Br 687752646 DOJKSQKZTRPQTL-NRFANRHFSA-N 467.319 4.899 0 50 JJAA O=C(NC[C@H]1CCCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)Nc1cccc(F)c1 1875335068 RHZMQAUIHMFCTM-OAHLLOKOSA-N 474.462 4.735 0 50 JJAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)[C@H](O)[C@@](O)(c1ccccc1)C(F)(F)F 2325853618 WUWLPLBTWDMSIL-AHWVRZQESA-N 465.471 4.934 0 50 JJAA COc1ccc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1 919866 YCAAHUFKDOFZDB-UHFFFAOYSA-N 493.507 4.597 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 1076363 IEDPPGKVANJONF-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 1091383 IKJXZEAVVSLPCA-VUUXHMSQSA-N 472.338 4.589 0 50 JJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(Br)cc1 1150053 XSLSGOLVFOCOGT-UHFFFAOYSA-N 469.335 4.900 0 50 JJAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(F)cc2)c1 1165329 BQRIYPUXKCGSEL-UHFFFAOYSA-N 464.522 4.821 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccc(C(F)(F)F)c1 1173239 OCINOHVMEWRTIO-UHFFFAOYSA-N 478.492 4.689 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1193798 UXWRDDUOORUJAM-QGZVFWFLSA-N 458.798 4.610 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccccc1 2979566 VBSIQIQNUQULJG-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(CC)(c5ccccc54)[C@@H]3C2=O)c1 9968543 PCZVBLSFQOCFBX-UDXLVXBTSA-N 451.522 4.824 0 50 JJAA COc1ccc([C@@H](C)N(C)C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)cc1 11910827 YAJOCSZFEBZFIX-OLILMLBXSA-N 470.569 4.598 0 50 JJAA COc1ccc(C2(C(=O)NC[C@@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)CCCC2)cc1 11995239 CPCBSJBCZUNLCU-QHCPKHFHSA-N 457.574 4.701 0 50 JJAA Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC[C@@H](CNC(=O)C5CCCCC5)O4)CC3)c2c1 12098464 HJFGFDHYZOEYMB-QFIPXVFZSA-N 463.622 4.702 0 50 JJAA COc1ccc(OC)c(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)c1 12165939 RJUDAPORKUGEGE-GOSISDBHSA-N 454.592 4.595 0 50 JJAA COc1ccccc1[C@@]1(CC(=O)N2CCC[C@H]2c2ccc(F)cc2)CC(=O)N(C2CCCC2)C1=O 12245425 CGKXICKEAISAPM-NEKDWFFYSA-N 478.564 4.527 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccncc2)CC1 12247739 BIFVCYUDXDVIPF-VWLOTQADSA-N 477.630 4.697 0 50 JJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 12419039 CMQMWYAVBJNZKO-UHFFFAOYSA-N 481.589 4.520 0 50 JJAA COc1ccccc1C1=NO[C@@H](C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)C1 13961050 DEYYYVFDUAPPNS-OAQYLSRUSA-N 473.360 4.995 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4C[C@@H](C)CC[C@@H]4C)cc3N2)cc1OC 20601933 RFDPGIGDVBPOOW-JZJQHEAOSA-N 466.504 4.821 0 50 JJAA O[C@H](COc1ccccc1Br)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 97891396 QBJJLITVUJPNRY-QHCPKHFHSA-N 481.434 4.596 0 50 JJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2C[C@@H](O)COc2ccccc2)cc1OC 229847757 DDIKBTWEGPODRH-DOJXGVHPSA-N 472.585 4.961 0 50 JJAA biogenic Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccccc2C)cc1 247663698 VCYGCBBCDCTNDH-HPPKPSBPSA-N 488.634 4.731 0 50 JJAA O=C(NCc1ccco1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865770 HQFCCKLODZCKDI-ZYHUDNBSSA-N 475.290 4.890 0 50 JJAA COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(Br)c(C)c2C)CC1=O 1072272 JBMUQAVFTBETEJ-ZDUSSCGKSA-N 451.748 4.720 0 50 JJAA O=C(C[C@@H]1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 1441802 KQTBTXGRZZNITH-LJQANCHMSA-N 480.392 4.664 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc(C(N)=O)c1C 2737701 YZFONGJMBBIEMA-UHFFFAOYSA-N 463.515 4.701 0 50 JJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)O1)c1cccc(F)c1 11782244 ONOTUVVBLUXAGX-OAQYLSRUSA-N 450.476 4.788 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c2c(c1)nc(-c1ccncc1)n2C 11789855 AHKRUURXBZOWTO-NRFANRHFSA-N 497.599 4.630 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)CCC1CCCCC1)CC2 12055847 KXXDNQYBUMLQRB-SXOMAYOGSA-N 475.633 4.802 0 50 JJAA O=C(c1cc2c([nH]c1=O)CCCC2)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 12278915 MTYUXNPIMJWXSC-RUZDIDTESA-N 490.575 4.793 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccs2)CC3)c1 14993678 GKIOWWZDPMAAFM-JOCHJYFZSA-N 451.640 4.532 0 50 JJAA Cc1c(C(=O)N(C)Cc2csc(-c3cccs3)n2)sc2ncnc(N[C@@H]3CCOC3)c12 14994552 HHXXWTODBNHVLX-CYBMUJFWSA-N 471.633 4.658 0 50 JJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCc1ccc(F)cc1 16213972 CFNSROPXOBLLMA-SXGWCWSVSA-N 498.317 4.547 0 50 JJAA CC(=O)Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 17180692 VJQWVVVZGYXVRK-UHFFFAOYSA-N 467.938 4.786 0 50 JJAA CC(C)OC(=O)[C@@H](C)N[P@@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F 114705406 MIILDBHEJQLACD-WDYDWSGBSA-N 453.300 4.878 0 50 JJAA in-vitro Cc1ccc(-c2cc(N3CCCN(C(=O)[C@H](C)Oc4ccc(Cl)cc4)CC3)[nH]n2)cc1C 169753144 ICFRJGNQSJZBAT-IBGZPJMESA-N 452.986 4.853 0 50 JJAA Cc1cc(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 252693542 DSUHCVFNFSHVCM-CEMLEFRQSA-N 491.584 4.775 0 50 JJAA biogenic C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC(NC(=O)OC(C)(C)C)C1 685943648 HMSZKDOXPVIWEC-AOCRQIFASA-N 480.561 4.766 0 50 JJAA CN1CCC2(CC1)C[C@@H](NC(=O)c1ccc3c(c1)C[C@@H](c1ccccc1)OC3=O)c1ccccc1O2 917368966 KIRNLZIVGXDNNW-VPUSJEBWSA-N 482.580 4.859 0 50 JJAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(F)nc1F 1464437199 YIBNUBSTNZYIHM-SFHVURJKSA-N 453.308 4.532 0 50 JJAA Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)NC3(c4ccc(F)cc4)COC3)cc2Cl)n1 1875326804 NEFKGTGHEHGDID-INIZCTEOSA-N 485.947 4.539 0 50 JJAA CN(Cc1ccc(-c2ccccc2)cc1)C(=O)C(=O)NC[C@H]1CN(Cc2ccccc2)CC12CCC2 1875351747 HDJXEHABLSMCTH-NDEPHWFRSA-N 481.640 4.731 0 50 JJAA O=C(N[C@H](Cc1ncc[nH]1)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861395 OOEIDMSBBVPKFP-HHHXNRCGSA-N 499.578 4.979 0 50 JJAA COc1cccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C)cc2)c1 654400 NMVPWVZGIIQPQK-UHFFFAOYSA-N 460.555 4.991 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1OC 836943 OYORUVFDMINMHO-GOSISDBHSA-N 490.840 4.733 0 50 JJAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1015040 RARQXVAUIPDEII-UHFFFAOYSA-N 455.285 4.725 0 50 JJAA COc1ccc(-c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1OC 1065678 KRILGKIQFVIGIR-UHFFFAOYSA-N 461.503 4.887 0 50 JJAA CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1148262 RTIOIDFTNJXWGS-UHFFFAOYSA-N 458.967 4.957 0 50 JJAA O=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1 1165270 FKCOVRUPDCFZGX-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1Cl 1181578 PHHNHUNEOGEEQT-UHFFFAOYSA-N 469.929 4.657 0 50 JJAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1ccc2c(Cl)c(C(=O)OC)sc2c1 2859002 QTKNOENDGWJKBE-UHFFFAOYSA-N 494.978 4.954 0 50 JJAA CCOC(=O)c1c(NC(=O)C[C@H](NC(=O)C(F)(F)F)c2ccccc2)sc2c1CCCC2 2952542 MTZRGVBUZLGYQA-HNNXBMFYSA-N 468.497 4.552 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3OC)cc2Cl)CC1 9426150 VMYXVTDCGZEFER-UHFFFAOYSA-N 494.817 4.812 0 50 JJAA Cc1cc(C)n(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)n1 12166667 BLZQJXSEZKXCBV-QHCPKHFHSA-N 489.616 4.702 0 50 JJAA Cc1cc(C)n(-c2cccc(C(=O)NC[C@@H]3Cc4c(ccc5cc(-c6ncccn6)ccc45)O3)c2)n1 12193267 DTRRDDIFXISJAX-DEOSSOPVSA-N 475.552 4.833 0 50 JJAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cccs1 12243924 SHMJFJPKUHUNPM-HNNXBMFYSA-N 468.526 4.549 0 50 JJAA CC(C)(C)NC(=O)Cn1c(SCc2cc3c(cc2Br)OCO3)nc2ccccc21 12364992 RWIQZBZMHQGZMT-UHFFFAOYSA-N 476.396 4.735 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cc4ccccc4o3)CC2)N1CCc1ccccc1 14743612 MUGCAUDUGHRKFK-UHFFFAOYSA-N 494.595 4.870 0 50 JJAA O=C(CCc1cn2ccccc2n1)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CC2)C1 14746494 MUEQHVNYBAJFCJ-UHFFFAOYSA-N 487.003 4.744 0 50 JJAA C[C@@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14883397 KZPYNMBURYZDBI-NRFANRHFSA-N 472.585 4.992 0 50 JJAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 14999154 ORXVFOOOXQTKSK-UHFFFAOYSA-N 472.593 4.757 0 50 JJAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cc(C)nn1C 15000185 JZPQDMCVFJMOGP-UHFFFAOYSA-N 486.572 4.660 0 50 JJAA O=C(N[C@H](NC1CCCCC1)C(Br)(Br)Br)c1ccccc1 19301037 GWIUVAIUBNKGEM-AWEZNQCLSA-N 483.042 4.503 0 50 JJAA COC(=O)CN1[C@H](c2cc(OC)c(OC)c(OC)c2)Nc2ccc(C)cc2[C@H]1c1ccccc1 55145967 LNADYRMJMPIHGH-XNMGPUDCSA-N 462.546 4.710 0 50 JJAA N=C(S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 135676104 IPYVDRZOMIZEKU-GOTSBHOMSA-N 498.564 4.536 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(F)cc3)C2)c1 170615656 YPKCCBJDUJAXJL-XMMPIXPASA-N 454.523 4.691 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239309042 HEAXYHCSOUGUJE-KPARWEMLSA-N 453.325 4.803 0 50 JJAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C1=O 245310364 ILRRTUNBFQAYMI-DNVJHFABSA-N 493.357 4.899 0 50 JJAA COC(=O)c1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1 888088687 LUIRCWHXVMRPKP-QHCPKHFHSA-N 457.530 4.934 0 50 JJAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)NC[C@H](C)Oc4cccc(F)c4)cc32)c1 1875326189 DOHVDQIHGWBCJO-SFHVURJKSA-N 477.536 4.555 0 50 JJAA CC[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)Oc1ccccc1C 1875327535 YKWWQPDXOPPNCL-FPOVZHCZSA-N 468.598 4.751 0 50 JJAA Cc1ccc(OCc2nc(C(=O)N(C)[C@H]3CCN(C(=O)OCc4ccccc4)C3)cs2)cc1 1875333736 JSLNLAPAUWYDEI-FQEVSTJZSA-N 465.575 4.514 0 50 JJAA CCn1c(S[C@@H](C(N)=O)c2cccc(Br)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 2325853419 OZCOTHBRDLRPEG-APPDUMDISA-N 492.464 4.684 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 664261 PRBARAKBHKBWAG-UHFFFAOYSA-N 492.641 4.905 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc3cccnc23)C(Cl)(Cl)Cl)cc1 850602 FKCUXVABQKXXTA-GOSISDBHSA-N 483.808 4.656 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2cccc(Cl)c2)cc1 1115850 JHVAXXFNWQWPKT-UHFFFAOYSA-N 464.921 4.756 0 50 JJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1Cl 1152627 ZKMVKPIVLOKGLM-UHFFFAOYSA-N 458.967 4.876 0 50 JJAA Cc1ccc(C)c(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 1194004 OQORHJBOKVQDEH-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nnc(C)s3)n2)cc1 2185921 AJCNOBWLDJRIPV-UHFFFAOYSA-N 453.553 4.687 0 50 JJAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Cl 2871342 AEROPWMATLQUCP-UHFFFAOYSA-N 493.032 4.738 0 50 JJAA COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C 3948781 WGABOZPQOOZAOI-UHFFFAOYSA-N 461.558 4.915 0 50 JJAA in-vitro CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@H](c3cccs3)C2)cc1 9673753 FNFMBPWVMCOOJP-IBGZPJMESA-N 459.980 4.765 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc3ccccc3o1)C2 11786469 SYBLHWRPWGHXEN-UHFFFAOYSA-N 471.582 4.987 0 50 JJAA CC(=O)Nc1cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)cc2ncn(CCc3ccccn3)c12 12039330 DIZKCANWMPVCRP-JOCHJYFZSA-N 467.573 4.652 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccco3)CC2)c1 14969316 KOYZIZDCANTRCZ-QFIPXVFZSA-N 454.596 4.520 0 50 JJAA Cn1c(=O)c(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc2ccc(F)cc21 15005675 XJLHNAUZUZWEKZ-UHFFFAOYSA-N 456.561 4.826 0 50 JJAA CCCCC(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 15777215 KAZMPKQPCWJAGV-LBPRGKRZSA-N 461.640 4.738 0 50 JJAA CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1 40391739 DDVOTVYLBXFMDC-UHFFFAOYSA-N 452.493 4.532 0 50 JJAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4cccc(Br)c4)O[C@H]3C2=O)c1 230063485 VSXXGGUJNSHFKH-YTFSRNRJSA-N 493.357 4.817 0 50 JJAA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1O 253414615 XZEXDJKODCJEDI-OAHLLOKOSA-N 464.857 4.974 0 50 JJAA biogenic Cc1cc(=O)c(C(=O)N2CC[C@@H](N(C)C)C2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 299782143 XXMSNVHGOYAGTN-IQGLISFBSA-N 495.595 4.590 0 50 JJAA COc1cccc2cc([C@H]3CC(c4cccc(F)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 328597424 HAUDDOALNYTLHB-GOSISDBHSA-N 455.873 4.578 0 50 JJAA O=C(CCCc1nc(-c2ccccc2)no1)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942371 FWLPUBNMQANFAI-DEOSSOPVSA-N 480.568 4.615 0 50 JJAA O=C(N1CCC(Cc2noc(-c3coc(C4CCOCC4)n3)n2)CC1)C1(Cc2ccccc2)CCC1 1875350132 BSAUMPNBHPELQC-UHFFFAOYSA-N 490.604 4.813 0 50 JJAA Brc1cccc2c1OCCN(c1nc3ccccc3c(=NCc3ccccc3)[nH]1)C2 2325866167 CDIBKIVPRXAXIZ-UHFFFAOYSA-N 461.363 4.825 0 50 JJAA Cc1ccccc1Cn1nc(C)c(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)c1C 1063834 FBKGIXGMNSDJMF-NRFANRHFSA-N 467.367 4.751 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 1159398 WIACPTWMUBZIHR-OAQYLSRUSA-N 470.938 4.673 0 50 JJAA COc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1 2246483 PJDZTGNRJOUUCF-OAQYLSRUSA-N 496.357 4.937 0 50 JJAA aggregator COC(=O)c1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3C)C2=O)cc1 8451293 ZHUVAAMRZGOWJG-LICLKQGHSA-N 461.337 4.650 0 50 JJAA COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 11330186 SEERZIQQUAZTOL-ANMDKAQQSA-N 459.558 4.881 0 50 JJAA world CN(Cc1cccc(OCCN2CCN(C(=O)c3ccoc3)CC2)c1)Cc1cccc2ccccc12 11784183 CBCKTUOBGNBBRO-UHFFFAOYSA-N 483.612 4.902 0 50 JJAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1 11910054 OIHGCKFPWAOXSU-OAQYLSRUSA-N 451.592 4.863 0 50 JJAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)/C=C/c1c(F)cccc1F)C2 11964110 SWWVSWOFHXOFCM-FIFLTTCUSA-N 479.552 4.657 0 50 JJAA COc1ccccc1CN1CCC([C@]2(CC(C)C)NC(=O)N(CCc3cccs3)C2=O)CC1 12213700 MKGLQFJIVMTCST-SANMLTNESA-N 469.651 4.548 0 50 JJAA COc1ncccc1C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12338022 BZKCPPGMESWYIN-JOCHJYFZSA-N 481.593 4.527 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)CC2=CCCCC2)CC3)c1 14960670 QLZMPEQIYJDWDC-XMMPIXPASA-N 477.653 4.687 0 50 JJAA CC[C@H](C(=O)c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)NC2CCCCC2)C(=O)OC1(C)C 16383270 SEWAQZYWHPLUEA-FHWLQOOXSA-N 464.400 4.675 0 50 JJAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCOCC1 16425493 WOJRUIFOJPCQPK-UHFFFAOYSA-N 463.965 4.919 0 50 JJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3n2)cc1 19773925 UIJMJYUIPKMZQU-UHFFFAOYSA-N 479.506 4.682 0 50 JJAA Cc1cc2n(n1)[C@H](C(F)F)C[C@@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606165 LQGPELKADPTAEZ-WBMJQRKESA-N 456.522 4.755 0 50 JJAA CCOC(=O)c1c(NC(=O)/C=C/c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)sc(C)c1C 100934594 GMRCCVVCAGZYEE-WADNHRKQSA-N 490.581 4.505 0 50 JJAA Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(O)cc1O)c1c(C)nn(-c2ccccc2)c1O 113864454 XGYZZCSOHCZRMD-UHFFFAOYSA-N 468.513 4.677 0 50 JJAA CCOC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2 655674 YOQZILOJULNODH-NRFANRHFSA-N 468.600 4.916 0 50 JJAA CCOC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2 655676 YOQZILOJULNODH-OAQYLSRUSA-N 468.600 4.916 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1-c1cccc(OC)c1OC2 1060930 GECCVKUMMFGRHS-UHFFFAOYSA-N 468.556 4.620 0 50 JJAA O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1NC(=O)CSc1nc2ccccc2[nH]1 2809032 KYHLWGCHHYLAHY-UHFFFAOYSA-N 488.598 4.901 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(C)cc2)cc1 2852359 UPXSZMUMEWEVFW-UHFFFAOYSA-N 462.543 4.829 0 50 JJAA Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc(I)cc2)CCCC1 3877798 OJJZATQZJHZEIQ-UHFFFAOYSA-N 459.335 4.765 0 50 JJAA COc1cccc(CC2=NO[C@@H](C(=O)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2)c1 11869254 PHFPNZZGAAQPPV-MUUNZHRXSA-N 484.596 4.557 0 50 JJAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N3CCC(O)(c4ccccn4)CC3)CC2)c1 12135309 YQKPOVOZHLHMPT-UHFFFAOYSA-N 498.671 4.995 0 50 JJAA COc1ccc(CCN(C)C(=O)c2cc(-c3cc4ccccc4s3)cc(-n3cnnn3)c2)cc1OC 12167756 FZYOKAFSAYYQFD-UHFFFAOYSA-N 499.596 4.876 0 50 JJAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14972921 ZEKYIJQKWJEPPC-QFIPXVFZSA-N 491.639 4.718 0 50 JJAA O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239165103 NLCBPYFCYBHYMA-NQDKFLQJSA-N 497.776 4.912 0 50 JJAA Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1 252484080 FNSSGBTWFYCDTM-IBGZPJMESA-N 465.619 4.977 0 50 JJAA O=C(Cc1csc(-c2ccccc2)n1)N1CCC(=O)N(Cc2ccc3ccccc3c2)CC1 299764451 ZVZLTCPIGGEGTN-UHFFFAOYSA-N 455.583 4.767 0 50 JJAA O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H]2CCC[C@@H](N3CCCC3)C2)c1=O 1776031435 HRHSFOVRWCVCNE-GDBMZVCRSA-N 475.433 4.883 0 50 JJAA Cc1noc(C)c1CCC(=O)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857704895 JVRRVUNVOOWKCU-XMMPIXPASA-N 453.627 4.713 0 50 JJAA O=C(NCc1nc2ncccc2o1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302383 NVICANWVAADVAE-QHCPKHFHSA-N 474.392 4.727 0 50 JJAA COc1cccc(O)c1S(=O)(=O)N(C)[C@H](c1ccccc1)c1ccccc1Br 1875306997 SUDGVJJZMIVLFF-HXUWFJFHSA-N 462.365 4.573 0 50 JJAA C[C@H](NC(=O)C(C)(C)N1C(=O)c2ccccc2C1=O)c1nc(-c2ccc(Br)cc2)cs1 2325877357 PIVHKAWDOMFJRQ-ZDUSSCGKSA-N 498.402 4.825 0 50 JJAA CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 843106 IEJKHTQIYMUXKK-UHFFFAOYSA-N 456.951 4.761 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)n1 919757 RRTLGXBUQUMOIR-APWZRJJASA-N 470.455 4.942 0 50 JJAA COc1ccc(OC)c([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1 1169047 PPZVDCWKFGWIRQ-QGZVFWFLSA-N 461.341 4.543 0 50 JJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NC(c2ccccc2)c2ccccc2)c1=O 12039566 FYLLSXLJPFLXIO-UHFFFAOYSA-N 471.601 4.965 0 50 JJAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1cc(F)ccc1-n1cccn1)CC2 12279158 CGJQSXZJTXDDFD-SXOMAYOGSA-N 476.596 4.531 0 50 JJAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 12883318 ACPBDPCAGZDJFQ-IYBDPMFKSA-N 454.514 4.587 0 50 JJAA CCc1ccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3ccc(CC)cc3)cc2)cc1 13661130 ITISWYDLMIANTK-WMPKNSHKSA-N 464.606 4.515 0 50 JJAA CC1(C)CCC[C@H](N2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)C1 14531911 ZQJHKGRBNICRGV-VWLOTQADSA-N 474.649 4.892 0 50 JJAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14989338 LGZNGSYRJRZRPS-RPBOFIJWSA-N 493.698 4.893 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1 15836774 IBIQYNGVMSLLDI-XQNSMLJCSA-N 452.539 4.810 0 50 JJAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H](C)Cc3cccs3)c21 20208244 FHTIHFWTYHMVCA-MRXNPFEDSA-N 482.631 4.588 0 50 JJAA CN(CCc1ccccn1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 20914295 OUQAALWTDDNLQO-VAWYXSNFSA-N 473.592 4.978 0 50 JJAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 39959689 BXTPCWNHSIBVNN-GOSISDBHSA-N 477.702 4.501 0 50 JJAA CCCCCCON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216045035 CSKLHTVQWNNLDU-JIQLLMHVSA-N 470.007 4.945 0 50 JJAA C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O 1848443723 UIYLAWWWFYWOAN-HNFVWVBNSA-N 488.709 4.658 0 50 JJAA CCc1nc(Cl)c(CC)c(=NC[C@@H]2C[C@@H](C)N(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)[nH]1 1875337598 ANSIUUJGNRLCNK-WHCWLRJWSA-N 459.078 4.932 0 50 JJAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCCCN[C@H](c2ccccc2)CC(=O)NCCC1 2356161235 LPIOBTDQTBRUFA-SANMLTNESA-N 470.617 4.520 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1155169 WCHKUZQHQWFMLT-UHFFFAOYSA-N 470.978 4.681 0 50 JJAA CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2852497 HABLXBCUBVBLOJ-UHFFFAOYSA-N 461.008 4.892 0 50 JJAA CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 2861306 MWNUGXCBZPHQQB-UHFFFAOYSA-N 484.021 4.944 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)c2ccccc2)cc1 2985345 OZZGJMHYFHTTPU-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA CCOC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(CC)(c5ccccc54)[C@@H]3C2=O)c1 9968542 PCZVBLSFQOCFBX-SIAIGSQXSA-N 451.522 4.824 0 50 JJAA COc1cc(-c2cccnc2)cc2c1OCCN(C(=O)c1cccc(-n3nc(C)cc3C)c1)C2 12134744 JJYWLFIRKUKMIC-UHFFFAOYSA-N 454.530 4.595 0 50 JJAA CSc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1 12280989 XQDCRXZZXFSISZ-VWLOTQADSA-N 490.673 4.536 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccccc3)cnc2n1CCc1ccccc1 14537838 YLKQGSLSQUZLKT-JOCHJYFZSA-N 498.583 4.653 0 50 JJAA Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)c(C)c1 14541212 LXTQLTKOVOFLFQ-UHFFFAOYSA-N 482.628 4.740 0 50 JJAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2cc4ccccc4o2)C3)cc1 14740568 MHIRPTWYIKKEAF-UHFFFAOYSA-N 498.583 4.557 0 50 JJAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 14879629 KAVNDWRBHLPJGK-LXFBAYGMSA-N 478.564 4.527 0 50 JJAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)c1 14882142 FOLLTDVIHXPQLS-UHFFFAOYSA-N 456.633 4.612 0 50 JJAA O=C(NCCOc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 199310997 KAQOGIHCPOOSMO-LBNVMWSVSA-N 484.640 4.888 0 50 JJAA Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)n2)cc1 245242225 LRPPMBWLWVXPTL-IFQWMDHTSA-N 481.577 4.928 0 50 JJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCc3[nH]c4ccccc4c3C2)c2ccccc21 263586215 RITDDTSBXYUILG-DEOSSOPVSA-N 472.589 4.680 0 50 JJAA biogenic Cc1cc(O)nc2cc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)ccc12 409414844 PPQOPTXWFITDMW-JOCHJYFZSA-N 474.561 4.815 0 50 JJAA COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1069412 RWBYCTRVPLLRPF-QFIPXVFZSA-N 481.911 4.854 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1141929 KGNZYIISUQFMEY-UHFFFAOYSA-N 492.384 4.786 0 50 JJAA CCc1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1 1161463 QCVKIZAIDSNQGT-UHFFFAOYSA-N 468.298 4.840 0 50 JJAA CCCOc1ccnc(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](CC)C3)n1 2806296 MRLQMONHSNCXIE-CQSZACIVSA-N 463.625 4.749 0 50 JJAA CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 2866986 BRSNJYAEDCTYRL-UHFFFAOYSA-N 491.539 4.846 0 50 JJAA CCc1cccc(C)c1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2884426 VEOSKDYMHUSWLW-UHFFFAOYSA-N 452.576 4.541 0 50 JJAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCc1ccccc1-3 2950809 ZEZLVZDLUIDZRM-UHFFFAOYSA-N 462.596 4.927 0 50 JJAA NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(F)cc2)cc1 8656626 DQGIJMOOKDUPSB-OAQYLSRUSA-N 474.355 4.591 0 50 JJAA O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1 8687518 FRLUMTXAPOSCMC-SANMLTNESA-N 469.585 4.729 0 50 JJAA O=C(CC1CCCC1)NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1 12039171 ZXMLQYDPWXAGBE-UHFFFAOYSA-N 481.588 4.671 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC[C@@H](C(=O)c4ccccc4)C3)CC2)nc2cc3c(cc12)CCC3 12191222 VKLTVNZPADTRBS-RUZDIDTESA-N 482.628 4.765 0 50 JJAA COc1ccccc1OCC(=O)NC[C@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1 12191468 DBMBKNZJWZYKND-QGZVFWFLSA-N 471.962 4.778 0 50 JJAA Cc1ccc(N2CCN(C(=O)c3c(C4CC4)n(Cc4cccs4)c(C)cc3=O)CC2)c(C)c1 15008823 IMAKSQZACUNDKN-UHFFFAOYSA-N 461.631 4.723 0 50 JJAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCN(Cc2ccccc2)CC1 19894401 KERZOSDHHORJRG-UHFFFAOYSA-N 487.963 4.704 0 50 JJAA Cc1ccsc1C(=O)N(Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1)C[C@@H]1CCCO1 20866472 CNNLVWCXJFOQLB-QFIPXVFZSA-N 483.609 4.526 0 50 JJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCC2CCCCC2)CN1Cc1cccc(Cl)c1 23362422 AWAZGUMFLRJLQA-AHWVRZQESA-N 472.048 4.951 0 50 JJAA C[C@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 229708595 MXEARARUYSRHEG-ZIAGYGMSSA-N 451.880 4.608 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239412563 SWACHXMLYABKJZ-AEZRXPCCSA-N 491.385 4.821 0 50 JJAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@H](c3ccc(F)cc3)N3CCCC3)CC2)cc1 299795127 LIHWZAIWKJSWQE-MUUNZHRXSA-N 478.656 4.894 0 50 JJAA C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CC[C@H](c2ccccc2)[C@H](NC(=O)C(F)(F)F)C1 1473656597 PJPNTHOKHYNANO-GDIGMMSISA-N 478.902 4.988 0 50 JJAA COC[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861502 RVBUBBKHBPBNRA-MHZLTWQESA-N 463.541 4.659 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)c1ccc(Br)cc1 629905 PEDPVEQAUUJRDI-UHFFFAOYSA-N 498.716 4.943 0 50 JJAA O=C(COc1ccc(I)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 1141835 HQJIACPCPAECRD-UHFFFAOYSA-N 487.253 4.619 0 50 JJAA Cc1c(Cl)cccc1NC(=O)C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1cccc(Cl)c1C 1176616 AFSNFEHQHROFBY-HOTGVXAUSA-N 483.417 4.628 0 50 JJAA CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 3876670 NVTDQLVGOQJGLR-HNNXBMFYSA-N 465.988 4.738 0 50 JJAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)Cc1ccccc1F 11963181 UKBVKWINUCTNLW-UHFFFAOYSA-N 457.505 4.829 0 50 JJAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)CC3CCCC3)CC2)c1 11998266 FJNCTGWCPOBEHN-VWLOTQADSA-N 456.627 4.554 0 50 JJAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12247150 BEIYPHIYZFUOIH-QHCPKHFHSA-N 478.637 4.539 0 50 JJAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)OC2(CC(C)(C)NC(C)(C)C2)[C@@]1(C)O 12372311 UDRJPFOVXLSABQ-JOCHJYFZSA-N 483.531 4.758 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccncc2)CC1 14883471 YOYHJEZLXGNWBL-ZPLOFBHDSA-N 457.574 4.618 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1cc(-c2ccccc2)nc2ccccc12 16383371 FHQCTTSKCVDQGP-OAQYLSRUSA-N 487.581 4.611 0 50 JJAA COc1cccc2cc([C@H]3CC(c4ccc(F)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170612623 ZQVPHKCDGHBFNS-GOSISDBHSA-N 455.873 4.578 0 50 JJAA N#Cc1cc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@H]2c2cccnc2)ccc1F 205964583 VKCPFWKTFZAOTO-RTWAWAEBSA-N 468.410 4.574 0 50 JJAA CSc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cnc4ccccc4n3)C2)cc1 225511305 MMZSYPPYPOPFST-DEOSSOPVSA-N 460.584 4.892 0 50 JJAA O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1c2ccccc2Sc2ccc(Cl)cc21 1775974316 WPQFYWOETRSKHA-IRXDYDNUSA-N 463.990 4.750 0 50 JJAA CC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](CC(=O)O)c1ccc(OC)cc1OC 2325877369 PSFWFDAUUWDRHK-HNAYVOBHSA-N 453.457 4.624 0 50 JJAA COc1ccc(/C=C2\N=C(c3ccco3)OC2=O)cc1OCc1ccc(Br)cc1 998007 ZRIJNPZILQCKPA-BOPFTXTBSA-N 454.276 4.974 0 50 JJAA CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 1145218 XRWATFYRKYSFME-CVDCTZTESA-N 479.650 4.703 0 50 JJAA CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 1196423 VJNJESDJQRDFJE-UHFFFAOYSA-N 455.605 4.970 0 50 JJAA COC(=O)c1sc2ncn3nc(-c4cc(Br)c(Br)s4)nc3c2c1C 2798895 GOBRRDFLEVTVMA-UHFFFAOYSA-N 488.186 4.688 0 50 JJAA CC(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(-c4nc5c6cnn(C)c6ncn5n4)cc3N2)cc1 2802525 VPIXGGXZBKSGKH-SJLPKXTDSA-N 481.486 4.658 0 50 JJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 2859444 LPNMFRZKUHASAZ-GFCCVEGCSA-N 488.824 4.764 0 50 JJAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 2883068 GJUARQLXSCHPDW-UHFFFAOYSA-N 470.513 4.642 0 50 JJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2C)cc1C 2886356 DCHZRUAYPRRJHM-UHFFFAOYSA-N 491.613 4.901 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2cccc(F)c2)c2ccccc2C12CCN(Cc1cc(C(C)C)[nH]n1)CC2 11784884 DIJANJWHFYSNIR-FTJBHMTQSA-N 476.596 4.706 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(C[C@@H]4CC=CCC4)CC3)ccc2o1 11812977 OXCOUKOXHFLGMW-HXUWFJFHSA-N 488.584 4.731 0 50 JJAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1OC 12041840 CDFKNFXHOWUWKV-JOCHJYFZSA-N 482.650 4.707 0 50 JJAA CC(C)N1C(=O)N(c2ccc(Cl)cc2)[C@@H](n2oc(=O)n(-c3ccc(Cl)cc3)c2=O)C1(C)C 15636724 ANYBHAUEXGXPMG-SFHVURJKSA-N 477.348 4.527 0 50 JJAA O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)C1 116493918 CIEPYYOXNIKYGH-PMACEKPBSA-N 477.540 4.526 0 50 JJAA O=C(N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169759525 RPILDZASRFRQLU-INIZCTEOSA-N 450.848 4.637 0 50 JJAA COc1ccc(CN(Cc2ccccn2)C(=O)c2sccc2C)cc1OC[C@@H]1CCCO1 299775863 KZAHHBLOLWAKBD-NRFANRHFSA-N 452.576 4.861 0 50 JJAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1cc(=O)oc3cc(C)ccc13)=C2 824528214 MJGGPBGUEQEXLW-UHFFFAOYSA-N 470.319 4.587 0 50 JJAA biogenic CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)Cc2ccccc21 1875352053 RNMCDHDAZKICDQ-OAQYLSRUSA-N 469.545 4.673 0 50 JJAA O=S(=O)(Nc1ccccc1-c1ccccc1)c1cccc(-c2nc(Cc3ccno3)no2)c1 2325850373 WJAYFWGQMUCNQR-UHFFFAOYSA-N 458.499 4.783 0 50 JJAA COc1cccc(-n2c(CN(C)Cc3cnn(C)c3C)nnc2SCc2cccc(Cl)c2)c1 11912444 BTFRTRFGRQKMIN-UHFFFAOYSA-N 483.041 4.896 0 50 JJAA COc1ccc(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)cc1 12097427 PIGAMGCJVZWQGK-AREMUKBSSA-N 493.554 4.604 0 50 JJAA CN(Cc1cccc(OC[C@H]2CCCN(C(=O)c3cnsn3)C2)c1)Cc1ccc2ncccc2c1 12149490 JBAIMTFDSREHEM-QFIPXVFZSA-N 487.629 4.650 0 50 JJAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3ccco3)cnc2n1CCC(C)C 14746044 QSBLFSSIQZOOQF-UHFFFAOYSA-N 450.495 4.919 0 50 JJAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cccc(-c3ccccc3C)c1)CC2 14748843 PFPWXDXDEJCZAX-UHFFFAOYSA-N 468.601 4.876 0 50 JJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cn3ccsc3n2)CC1 14996799 AYSSQCMKHZPEAH-OAQYLSRUSA-N 478.643 4.693 0 50 JJAA O=C(c1[nH]nc2c1CCCC2)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 15069829 TUTRSLNLKPPDDE-UHFFFAOYSA-N 496.567 4.834 0 50 JJAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)ccc1N1CCOCC1 15919251 YPRHTEIDDMORNO-PMACEKPBSA-N 499.995 4.567 0 50 JJAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)sc(C(=O)OC(C)C)c1C 16361867 ISIBTUBDAXCFNA-UHFFFAOYSA-N 463.552 4.605 0 50 JJAA CCOc1ccccc1N1CCN(Cc2cc3ccc(Cl)cc3n(Cc3ccccn3)c2=O)CC1 19720345 KRYKZCFDZPAYNM-UHFFFAOYSA-N 489.019 4.819 0 50 JJAA O=C(c1ccccc1)N1CCN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 19758744 YNKKMJRVRSSQJC-NRFANRHFSA-N 482.411 4.920 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@@H](NCc1ccc(F)cc1)CC3 20909928 QYVQXVBEMVBNBU-NRFANRHFSA-N 470.573 4.841 0 50 JJAA O[C@H](c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2)c1c(F)cccc1Cl 55107620 AYVRCBQQKMPMDG-XMMPIXPASA-N 464.928 4.536 0 50 JJAA COc1cc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc2c1OCCO2 253413406 USHWMRDYNNCMLS-IBGZPJMESA-N 470.477 4.989 0 50 JJAA biogenic CC(=O)Oc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OC(C)=O 2325711829 QMLZPFIWIPKJFS-YBFXNURJSA-N 455.894 4.833 0 50 JJAA O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCN(c2cccc(Cl)c2)CC1 1052861 KKXHDUFKRNTUMY-UHFFFAOYSA-N 469.950 4.747 0 50 JJAA Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)Nc1ccc(Br)cc1 1196499 CVCSKJQGVAZBKC-UHFFFAOYSA-N 489.347 4.509 0 50 JJAA COc1ccc(OCc2oc3ccc(OC)cc3c2C(=O)N2CCN(c3ccccc3)CC2)cc1 1422607 VOZSOBXISMEIGY-UHFFFAOYSA-N 472.541 4.991 0 50 JJAA Cc1ccc([C@](O)(NC(=O)N[C@@](O)(c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1 3123660 KMKPDBQJVUUFFA-ISILISOKSA-N 452.554 4.690 0 50 JJAA O=C(NCc1cccnc1)Nc1ccc(Cc2ccc(NC(=O)NCc3cccnc3)cc2)cc1 3932412 OXGKKFRMGTVMHJ-UHFFFAOYSA-N 466.545 4.711 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 8398731 BGNVYAKVFDVYOX-OZERCHFUSA-N 499.419 4.770 0 50 JJAA Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cn(C4CCCCC4)cc(C(=O)NC(C)(C)C)c3=O)nc2c1 11841812 QREVIHRQJPBNSF-QGZVFWFLSA-N 477.609 4.558 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)[C@H]1OCc1ccccc1 11841871 NOLZANKMZLZUCN-IAPPQJPRSA-N 494.595 4.513 0 50 JJAA O=C(c1cnsn1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12210515 OKKBGFNCHRNNHX-VWLOTQADSA-N 490.673 4.924 0 50 JJAA CC(C)Cn1c(CNC(=O)C2(c3ccc(Cl)cc3)CC2)nnc1SCc1ccncc1 12217411 WQCSBMCFVXSQMF-UHFFFAOYSA-N 456.015 4.623 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 13800883 RCADSTVNVFTFGO-JTHBVZDNSA-N 499.537 4.510 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 64053281 GBCNSTPXGDNFCS-XMMPIXPASA-N 479.671 4.763 0 50 JJAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 100838693 ZZUYSBIPQNGZFH-JSNMRZPZSA-N 456.336 4.636 0 50 JJAA CC1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@@H](C)c3cccs3)C4=O)C2)CC1 299799575 STWRPGRONSVMKD-RBUKOAKNSA-N 465.619 4.580 0 50 JJAA CO[C@H](C(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccccc1C(F)(F)F 1875287963 IDEUVIKQJFGXRS-BTYIYWSLSA-N 496.493 4.501 0 50 JJAA Cc1cc2ccc(C(=O)N3CC[C@]4(CCN(C(=O)c5cccc(C(F)(F)F)c5)C4)C3)cn2c1 1875327062 XRYXFPAEYBPPMP-DEOSSOPVSA-N 455.480 4.645 0 50 JJAA CSc1cc(Br)ccc1C(=O)NCc1ccc(-c2ccc(OCC(N)=O)cc2)cc1 1875334580 VPMFIJNEJXSWFT-UHFFFAOYSA-N 485.403 4.632 0 50 JJAA O=C(N[C@H]1CCN(c2cccc(Cl)c2)C1)c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl 1875342249 GTYQDYOXAGFYFE-SFHVURJKSA-N 490.412 4.803 0 50 JJAA COc1ccc(NC(=O)c2c(C)nc3sc(C)nn23)cc1OCc1ccc2ccccc2n1 1875387625 QCZGHVQJBCHTGQ-UHFFFAOYSA-N 459.531 4.796 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@H](c1ccccc1)c1nc[nH]n1 2325850030 JWRPEGPIUVXZCE-HXUWFJFHSA-N 480.450 4.987 0 50 JJAA CCOc1cc2c(cc1NC(=O)c1ccccc1Cn1cc([C@](C)(O)c3ccccc3)nn1)O[C@H](C)C2 2325852752 RFGKTNITZAOJSF-SONOPUAISA-N 498.583 4.557 0 50 JJAA O=C(N=c1[nH]nc(-c2c(F)cccc2Cl)s1)N1CCC(c2c[nH]c3ncccc23)CC1 2325873921 YWCUCQGQBBCGDP-UHFFFAOYSA-N 456.934 4.707 0 50 JJAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1C 657557 WJVXJZYMSJLMDD-ZDUSSCGKSA-N 484.361 4.805 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Br)cc1 978571 RNJWUQAUYSZDEG-UHFFFAOYSA-N 455.337 4.719 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3n2)c1 998724 SGWPHKIIOYEJPE-UHFFFAOYSA-N 499.468 4.525 0 50 JJAA O=C(COC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)c1ccc(F)cc1 1094588 ZMHLBIAHCUWBLU-UHFFFAOYSA-N 472.255 4.973 0 50 JJAA CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 1118731 KXPWKIBZVSEYEG-UHFFFAOYSA-N 456.873 4.771 0 50 JJAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1nnnn1-c1ccccc1)c1ccccc1 1167592 RLEAHGFFWIAKOM-BJKOFHAPSA-N 485.594 4.682 0 50 JJAA Cc1nnc(SCC(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)s1 1440773 IGYFVPCJLWNEJT-UHFFFAOYSA-N 452.483 4.848 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)C(C)C 2841562 KBDPMEXNMRSMII-UHFFFAOYSA-N 477.586 4.996 0 50 JJAA COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2979017 KODYWMLVHMBMIY-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CC(C)c1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1 2983072 HOOZGWUQIWLLSW-UHFFFAOYSA-N 468.644 4.914 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Cl)c(C)c4)cc3)CC2)cc1 4122856 UDXNOWSVOMCGRQ-UHFFFAOYSA-N 477.992 4.937 0 50 JJAA O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 14269401 TWMGMLSPWQYION-UHFFFAOYSA-N 450.360 4.622 0 50 JJAA CCOC(=O)N1CCC(N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)CC1 14987185 QBMXVVNNYCWHOA-RUZDIDTESA-N 483.678 4.764 0 50 JJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1 14994299 XTQFBDDTVZEHDC-QPPBQGQZSA-N 472.614 4.623 0 50 JJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc(C(F)(F)F)n(C)n1 20214409 HAIICRFKEOCOLI-UHFFFAOYSA-N 479.315 4.755 0 50 JJAA O=C1N[C@](Cc2ccccc2)(C2CCN(Cc3cc4ccccc4o3)CC2)C(=O)N1Cc1cccnc1 20601781 LPITXXUONOHJJC-SSEXGKCCSA-N 494.595 4.773 0 50 JJAA Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 238882181 CPVKNKCKVVLCRB-SZMILACUSA-N 489.612 4.922 0 50 JJAA biogenic CCOc1cc([C@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(C)cc2)ccc1OC 245238378 MKVCNJITJRDTOE-SQHAQQRYSA-N 478.614 4.705 0 50 JJAA CCc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 253471375 QQEXGZCDNMCSBX-JMDODURXSA-N 470.569 4.566 0 50 JJAA CCOC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2C[C@@H](O)[C@]2(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@H]32)C1 253609783 IEGZAMNMNIJBBM-XJEPVOQCSA-N 476.654 4.564 0 50 JJAA Cc1cc(=O)c(C(=O)N2CC[C@H](N(C)C)C2)c2n1-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 299782084 XXMSNVHGOYAGTN-BVZFJXPGSA-N 495.595 4.590 0 50 JJAA CC[C@]1(C)Oc2ccc(NC(=O)c3ccc4c(=O)n(-c5ccccc5F)c(S)nc4c3)cc2O1 2325776538 WUOGWVQPKPGIQB-RUZDIDTESA-N 477.517 4.963 0 50 JJAA COC[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1)c1ccccc1 2325862491 WBLXKOBMVYYCAV-SANMLTNESA-N 451.530 4.592 0 50 JJAA COc1cccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)c1 657389 OBZSRTJOJUYKIJ-UHFFFAOYSA-N 464.525 4.961 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccc3OC)n2)cc1 920486 OEVFKUZLOINYCK-UHFFFAOYSA-N 477.508 4.978 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 1101560 JGBPLHTYGSSWNI-ZQFKLAOWSA-N 472.338 4.589 0 50 JJAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 1115083 RPAJWUSSWCWPHL-UHFFFAOYSA-N 473.982 4.976 0 50 JJAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1 1116529 KZYAMASGDGQXLA-MDZDMXLPSA-N 464.494 4.940 0 50 JJAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1 1131413 HRKVSQNBSGFSQY-UHFFFAOYSA-N 469.434 4.636 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccc(F)cc2)cc1 2873868 JFNKBHWVBPXNFO-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA CN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2ccc(-c3ccccc3)cc2)C1=O 12244468 WHGKEWIMVYTYLM-CUNXSJBXSA-N 473.598 4.581 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCc1ccccc1 14532134 YMKQAFTZXJXLTP-IBGZPJMESA-N 478.593 4.641 0 50 JJAA CC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCCN(C)C3)C2)CC1 14979164 UZGOQBMBRVAMIJ-QFIPXVFZSA-N 497.705 4.649 0 50 JJAA COCCn1ccc2c(OCC(=O)N[C@H]3CCCc4c3[nH]c3c(Cl)cccc43)cccc21 263587608 IXKFWXKEONYTSI-FQEVSTJZSA-N 451.954 4.995 0 50 JJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 263615667 DOJVDKARJBTYIG-SFHVURJKSA-N 453.296 4.643 0 50 JJAA CCc1nc2cc(C(=O)NCCc3c[nH]c4ccccc34)cc(NC(=O)c3ccccc3OC)c2n1C 299802005 ZRLYXBMPBAAPJF-UHFFFAOYSA-N 495.583 4.850 0 50 JJAA COC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(Br)c(O)c(OC)c1 1772491297 VUKUCBZPMUJKGL-QGZVFWFLSA-N 450.329 4.781 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(N2CCCCC2)nc1 1875309019 MRRVQNTXCJZXKY-UHFFFAOYSA-N 489.576 4.641 0 50 JJAA CCCc1cc(NC(=O)COC(=O)c2c[nH]nc2-c2cccc(Cl)c2)n(-c2ccccc2)n1 2325861971 DSMFSANXCFNIRR-UHFFFAOYSA-N 463.925 4.664 0 50 JJAA Cc1cccc(C[C@@H](CNC(=O)c2csc(-c3cc(Br)cs3)n2)C(=O)O)c1 2325876827 CAICYFUVCWZKFS-ZDUSSCGKSA-N 465.394 4.616 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1OC 1151701 VRXXBRZTBSDHKV-UHFFFAOYSA-N 481.965 4.526 0 50 JJAA COc1cc(C=O)cc(I)c1OCCOc1ccc(C(C)(C)C)cc1 2866693 UHQGJWKTMMVZBU-UHFFFAOYSA-N 454.304 4.868 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccc(OC)c3)cnc2n1CC(C)C 14743275 SMGIPLDASZPDLM-UHFFFAOYSA-N 476.533 4.945 0 50 JJAA O=C(Nc1ccc(N2CCC(N3CCC(O)(c4ccccn4)CC3)CC2)cc1)c1cccc(Cl)c1 14977063 SOCDLCOFZXWCLM-UHFFFAOYSA-N 491.035 4.940 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1Cc1ccccc1 137866705 IQBCKQICGVMOMB-YPAWHYETSA-N 452.432 4.752 0 50 JJAA Cc1oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 238899397 GGMIXPCGIQZRRH-SAABIXHNSA-N 483.948 4.808 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3c(F)cccc3Cl)CC2)N(C)C(=O)C2CC2)c1 299800899 JKPPYTNXSZBYBY-HSZRJFAPSA-N 472.988 4.820 0 50 JJAA COCCn1cc(CCC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775972089 VJDBMGJRZQGDPG-AREMUKBSSA-N 495.623 4.776 0 50 JJAA C[C@H]1C[C@@H](C)C[C@H](C(=O)N2CCC3(CC2)CCN(c2nccc4c2C(=O)OC4(C)C)CC3)C1 1875338439 YEMOKVYWXDAXOG-PMOLBWCYSA-N 453.627 4.768 0 50 JJAA CCOC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(CC)C(=O)CCCN1Cc2ccccc2C1=O 1875346662 KSDJUMQKUONQAH-JOCHJYFZSA-N 477.388 4.882 0 50 JJAA CCCC(=O)Nc1nc2ccc(NC(=O)C[C@H](CN)c3ccc(Br)s3)cc2s1 2325861179 IACGOEBQMAZOJW-LLVKDONJSA-N 481.441 4.930 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)Nn1c(-c2ccc(Br)cc2)csc1=O 622926 NTGUHMFJTDFLQE-UHFFFAOYSA-N 474.163 4.795 0 50 JJAA Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 642286 XPRZVSTVPGQBCK-CYBMUJFWSA-N 478.405 4.652 0 50 JJAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 861095 XXEKEVKCEKYURE-GOSISDBHSA-N 469.752 4.807 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 1074363 GKMOZYXIAIODAI-UHFFFAOYSA-N 489.424 4.769 0 50 JJAA CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 2087139 WFMBUNNOPNLDRL-QHCPKHFHSA-N 482.562 4.511 0 50 JJAA Cc1ccc2c(C)nc(N3CCC(C(=O)NCc4cc(F)cc(C(F)(F)F)c4)CC3)nc2c1 12100182 VTBJQLZPLDKWIL-UHFFFAOYSA-N 460.475 4.937 0 50 JJAA O=C(c1cn2ccccc2n1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12246461 WAFUELDHEKAEAR-JOCHJYFZSA-N 461.587 4.839 0 50 JJAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 13949384 GOBVGBMVBZUZBQ-RTBURBONSA-N 464.653 4.638 0 50 JJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCN(Cc2ccccc2)CC1 19894481 HWTUCRVSRLRMOS-IRLDBZIGSA-N 469.511 4.501 0 50 JJAA CC(=O)Nc1cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc2ncn(CCc3ccccn3)c12 101491271 PSRWGVZOCFYZCC-ZBLYBZFDSA-N 459.594 4.673 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 239331201 KHEOTEULUYFYBH-KJFKEOBUSA-N 459.373 4.544 0 50 JJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccc(C)cc3)C2)cc1 241171078 KEAGFMJQWBDHQK-XMMPIXPASA-N 497.642 4.605 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H](Cn1ccnc1)c1ccccc1 2325850223 QETGQGNBWYVJAI-NRFANRHFSA-N 460.925 4.747 0 50 JJAA CCn1cc(CNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c(C)n1 655466 PPCBXFQSCXWMEA-UHFFFAOYSA-N 468.892 4.585 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 816829 URZTUTNGCJHPDL-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)cc1 817230 OXUZABFPTIFFMI-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA O=C(N[C@H](c1ccccc1)C1CCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1156451 CXJNWNDVEIEQMW-IZZNHLLZSA-N 452.554 4.942 0 50 JJAA COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCC4)cc1 1205733 VQSJBKJLWYFCCO-UHFFFAOYSA-N 460.584 4.885 0 50 JJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 1437205 VSVZMUPSWQWCND-UHFFFAOYSA-N 473.558 4.536 0 50 JJAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2760501 KXKCJXLHKZPEDW-UHFFFAOYSA-N 470.594 4.505 0 50 JJAA O=C(Nc1ccc(I)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2778990 PAGKHSAJTRUAPP-UHFFFAOYSA-N 498.202 4.865 0 50 JJAA COc1ccccc1NC(=S)N[C@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 3130579 XPUFTMUOALDLGU-OAHLLOKOSA-N 462.786 4.604 0 50 JJAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(NC(=O)CCc3ccccc3)s2)cc1 9012204 JAKKOVLMLGCICD-OAHLLOKOSA-N 456.593 4.627 0 50 JJAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 11788135 YXZAPIPJPMDJPW-HXUWFJFHSA-N 463.607 4.661 0 50 JJAA COc1cc(CN(C(=O)c2cccc(F)c2)C2CCCC2)cc(OC)c1OC[C@H]1CCCO1 12054975 ZUDPOQLQZFQVBQ-JOCHJYFZSA-N 457.542 4.986 0 50 JJAA O=S(=O)(c1cccc(F)c1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 15071340 UFQAUGITMHYXLD-QHCPKHFHSA-N 475.607 4.879 0 50 JJAA O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccc(Cl)cc3)nn12 19800489 ASTYBSLQIKLTRR-DEDYPNTBSA-N 487.997 4.933 0 50 JJAA O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1 33359821 IOFUFYLETVNNRF-OSAZKUMMSA-N 477.601 4.730 0 50 JJAA in-vitro O=C(COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)NC[C@H]1CCCN2CCCC[C@@H]12 170613448 PWZZUQJEROFAAU-YKSBVNFPSA-N 480.992 4.873 0 50 JJAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1 225500043 LFDTUGIJGPGEBP-XMMPIXPASA-N 482.411 4.809 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 245310038 GTXSJEFBMPBIQJ-NXNJFABFSA-N 468.940 4.902 0 50 JJAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c21 299762199 SBBQSNVEUJJMQJ-NGOKVRLYSA-N 489.620 4.744 0 50 JJAA O=C(NC[C@@H]1CCCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)Nc1cccc(F)c1 1875335067 RHZMQAUIHMFCTM-HNNXBMFYSA-N 474.462 4.735 0 50 JJAA O=C(NC1(C(F)(F)F)CCS(=O)(=O)CC1)c1cc(-c2ccccc2Cl)nc2ccccc12 1875355834 BUCQDJHYIXKKTM-UHFFFAOYSA-N 482.911 4.795 0 50 JJAA O=C(Nc1ccccc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4)cc3C2=O)cc1 1021077 AJLULFQMGOCRCK-UHFFFAOYSA-N 461.477 4.992 0 50 JJAA COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1 1176729 DAFVHXDQWMCICJ-UHFFFAOYSA-N 453.545 4.559 0 50 JJAA CCCOc1cc(Br)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 2087491 HSRMOHWTBYMMTK-NRFANRHFSA-N 489.366 4.575 0 50 JJAA O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2780450 LWPWSBSERADHQF-UHFFFAOYSA-N 480.372 4.598 0 50 JJAA CCOc1ccc(CC(=O)Nc2c(C(=O)CCC(=O)OC)oc3ccccc23)cc1OCC 8856552 ZFVSCATXEOFCND-UHFFFAOYSA-N 453.491 4.547 0 50 JJAA Cc1c(C(=O)N2CCCC[C@@H]2c2cccnc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 11912642 YUMQYMCNYNWCJS-RUZDIDTESA-N 464.573 4.889 0 50 JJAA COc1ccc(/C=C2\N=C(c3ccc(Br)o3)N(CCc3nc4ccccc4[nH]3)C2=O)cc1 12420252 FJFSLGGTBPBNRN-RGEXLXHISA-N 491.345 4.800 0 50 JJAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCc3nc(-c4ccccc4)no3)c21 15067541 LHBGXZHZEVPIKE-UHFFFAOYSA-N 498.518 4.801 0 50 JJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 15746584 RCNGLQIRQLQASA-KBPBESRZSA-N 464.337 4.570 0 50 JJAA Cc1cc(=O)oc2cc(NC(=S)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc12 50106691 MJEMBGPVHDDITD-UHFFFAOYSA-N 462.402 4.923 0 50 JJAA Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4nn(-c5ccccc5C)c5c4CCC5)CC3)n2)cc1 498487373 LWARMBITBDFUCV-NRFANRHFSA-N 496.615 4.547 0 50 JJAA Cc1ccc([C@H](CN2CCOCC2)N=c2[nH]c(-c3cccc(Cl)c3)nc3c2CCCC3)cc1 1875268873 XFGBWUXQXLAOOQ-VWLOTQADSA-N 463.025 4.892 0 50 JJAA Cn1c(SCC(=O)Nc2ccc(C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)nnc1-c1ccccc1F 2325853211 IFSVVBSXJPDEJI-HVRNZWLGSA-N 492.620 4.935 0 50 JJAA COc1cccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 631104 PWKNEUPXWZCPBA-UHFFFAOYSA-N 450.438 4.767 0 50 JJAA CCOc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c2ccccc2n1 654270 WGLAVXMPBDEVRX-QHCPKHFHSA-N 461.415 4.721 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 756460 UPUDTUJDFLVBFI-UHFFFAOYSA-N 462.229 4.825 0 50 JJAA COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c2ccccc12 1120907 ZJBPYBDYNSTQHD-UHFFFAOYSA-N 451.375 4.666 0 50 JJAA CCCSc1nnc2c(n1)O[C@@]1(Nc3ccc(Br)cc3-2)C(=O)Nc2ccc(F)cc21 2823768 UJTNVUPCIUXELI-HXUWFJFHSA-N 488.342 4.552 0 50 JJAA biogenic COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(F)cc2)cc1 2859100 FLDBEWUEWMYSMF-UHFFFAOYSA-N 482.455 4.687 0 50 JJAA COc1c(F)c(F)c(C(=O)Nc2ccc(I)cc2Cl)c(F)c1F 2879737 RIBNYARRKFWVAU-UHFFFAOYSA-N 459.564 4.762 0 50 JJAA CCCCOC(=O)c1ccc(NC(=O)CCC(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1 8443783 MIKZIBXAXVUWKJ-UHFFFAOYSA-N 468.550 4.958 0 50 JJAA COCc1ccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)s1 11955252 MVGHHUIIOMSHQT-HNNXBMFYSA-N 450.988 4.828 0 50 JJAA O=C(Cc1cscn1)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 12155691 UDVJAHDJBAJDMO-SFHVURJKSA-N 459.550 4.750 0 50 JJAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 12218384 DYPULLHAHSZSMO-DEOSSOPVSA-N 480.008 4.988 0 50 JJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1 12477002 DHIKMDBUXHGFEZ-UHFFFAOYSA-N 469.525 4.591 0 50 JJAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)N[C@@H]1CCCN(Cc2ccccc2)C1 14881649 CFMHPEIECOBCCU-VIZCGCQYSA-N 469.629 4.592 0 50 JJAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O)N1CCCCC1 14986867 DUAYODPVVOHBOT-QHCPKHFHSA-N 475.633 4.999 0 50 JJAA COc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2OC)cc1 15767520 RNYOFRNDUKRSTR-RCCKNPSSSA-N 481.346 4.876 0 50 JJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](/C=C/c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 245238277 IOHXZAQEYNFZBB-DXOQPZEHSA-N 475.342 4.841 0 50 JJAA Cc1nc(CC(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cs1 299779876 HKPMTYQPOQAWPE-HSZRJFAPSA-N 456.633 4.885 0 50 JJAA Cc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 818196095 PRDHOSMIMTZBIJ-HZHRSRAPSA-N 481.487 4.693 0 50 JJAA C[C@H](NC(=O)C[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cc1Br 2325876881 DEEGWONVFZCIEZ-GXTWGEPZSA-N 469.173 4.722 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2)n1 945482 PKPVLPDTBOERID-UHFFFAOYSA-N 460.515 4.630 0 50 JJAA COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccc5cccc(c45)C3=O)c2)cc1 1148124 WQUTXHZBNWNUGM-UHFFFAOYSA-N 450.450 4.679 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 1171263 XWUINMPRANTUBF-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cc(C)cc(C)c1 2881461 WQSMRASFEOWHSL-UHFFFAOYSA-N 487.021 4.786 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc(OCC)c1OCC 4089930 RLVXCAZZZSADQJ-UHFFFAOYSA-N 497.573 4.855 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)Nc1cccnc1)c1ccccc1Cl 6457155 AJQFWDXCDCIKIL-UHFFFAOYSA-N 477.689 4.844 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)NCCc3ccccc3Cl)CCC(=O)N2)c2ccccc12 11787689 UMVWBCLXNKJJIE-HHHXNRCGSA-N 464.993 4.832 0 50 JJAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NCC(C)C)cc12 14542063 KQPWVAXMSXRGRV-UHFFFAOYSA-N 491.592 4.590 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)c3cccnc3SC)CC2)N(C)C(=O)c2ccco2)c1 14992555 BIKKCQGXRROWDE-HSZRJFAPSA-N 493.629 4.641 0 50 JJAA O=S(=O)(Nc1cc2c(c3ccccc13)O[C@]1(N3CCOCC3)CCCC[C@@H]21)c1ccccc1 19774764 HFLXQNRSNZOBAL-JYFHCDHNSA-N 464.587 4.719 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 19939195 WLCBCWOCACIDGZ-GDLZYMKVSA-N 496.659 4.510 0 50 JJAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N(C)C)no2)cc1OC 1775976439 MHWYYCVWDOEEQY-NRFANRHFSA-N 451.567 4.689 0 50 JJAA Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc(C)c1OCC(=O)N1CCCCC1 1875312456 DENPLGZOWGVQHG-UHFFFAOYSA-N 491.632 4.963 0 50 JJAA CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1 797269 GVNCOMRQWYZRJH-UHFFFAOYSA-N 473.348 4.705 0 50 JJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(Br)o1 1065215 DXKHDGIGQDOAKN-UHFFFAOYSA-N 488.769 4.910 0 50 JJAA aggregator COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1 1134739 QDJMXWTWDAPQHV-UHFFFAOYSA-N 461.337 4.511 0 50 JJAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O 1309919 UTFOZZHNHSPUJM-SANMLTNESA-N 493.519 4.851 0 50 JJAA aggregator O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccc3ccccc3c2)CC1 8687390 TXPRPLRWADQUKQ-VWLOTQADSA-N 494.591 4.741 0 50 JJAA CC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2 11969449 HMCFJWCVEWQVQP-NVXWUHKLSA-N 496.658 4.627 0 50 JJAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 12150599 DNFYWVRQRKVMTR-AREMUKBSSA-N 453.542 4.778 0 50 JJAA COc1cc(C[C@]2(CCC(=O)N[C@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)ccc1F 14881879 LPPVIQGPDBACPW-IRPSRAIASA-N 474.576 4.906 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3c2OCO3)CC1 14981081 OXDBPCGRFCAMRX-AREMUKBSSA-N 478.612 4.552 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1ccc(C(F)(F)F)cc1F)CC3 20599060 BBYPMPHDHIKZNW-INIZCTEOSA-N 488.510 4.706 0 50 JJAA COc1cc(C)c2c(c1O)Cc1c(C)cc(OC)c(O)c1Cc1c(C)cc(OC)c(O)c1C2 204795458 CLUZMSUEWAQUQR-UHFFFAOYSA-N 450.531 4.840 0 50 JJAA Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1 526061663 NJLMIILZNLZZFW-UHFFFAOYSA-N 454.534 4.893 0 50 JJAA Cc1cccc(-c2nn(Cc3ccccc3)cc2CNCc2ccccc2N2CCC[C@H](C(N)=O)C2)c1 1875254646 JSVMEIAMYHPGBG-MHZLTWQESA-N 493.655 4.898 0 50 JJAA COc1cccc(OC)c1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccc1Br 1875306982 RZYXPFXHPFFLSX-NRFANRHFSA-N 476.392 4.876 0 50 JJAA Cn1cc(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)c2ccccc2Cl)c(Cc2ccccc2)n1 2325825672 YWCQLFALLSXMSO-SANMLTNESA-N 473.960 4.955 0 50 JJAA CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)O)nc32)cc1 3026810 UCBMKBKVKSRXIY-UHFFFAOYSA-N 471.585 4.543 0 50 JJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1CCc1nc2cc(Cl)ccc2[nH]1 11789817 KHUVQCPTIBAOHJ-GOSISDBHSA-N 464.919 4.949 0 50 JJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)/C=C/c2cccc(F)c2F)CC3)cc1Cl 11882125 MAXXVXYRGZGKML-JZLODUJNSA-N 460.908 4.907 0 50 JJAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)CCc2nc4cc(F)ccc4[nH]2)CC3)cc1 12098988 BGADRVCIMQTBND-IBGZPJMESA-N 466.582 4.624 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nc(C)c(Cc3ccc(O)cc3)[nH]2)sc2c1CCCC2 12413878 ZLUYHSXEXVRREN-UHFFFAOYSA-N 485.631 4.862 0 50 JJAA Cc1ccc(C)c(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)c1 12447385 QLTPABWBZJQKLM-UHFFFAOYSA-N 466.541 4.793 0 50 JJAA O=C(NCc1cccnc1)c1cc(NC2CCCCC2)cc(S(=O)(=O)Nc2ccccc2)c1 14742579 RRHQPQAPPQRMEU-UHFFFAOYSA-N 464.591 4.557 0 50 JJAA CCC[C@@]1(C2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14885948 BPGLRWXJATWHBR-WNJJXGMVSA-N 475.633 4.835 0 50 JJAA CC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCCN(C)C3)C2)CC1 14979161 UZGOQBMBRVAMIJ-JOCHJYFZSA-N 497.705 4.649 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)C1CCCCC1 14981024 ZYCQCOFELQOGTD-CQSZACIVSA-N 456.568 4.783 0 50 JJAA O=C(O)CC/C=C\CC[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@H]1N1CCOCC1 33989964 IOFUFYLETVNNRF-ZOYVSZCNSA-N 477.601 4.730 0 50 JJAA in-vitro COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)N[C@](C)(CCc3ccccc3)C1=O)CC2 141481468 DHIKOVALJXLYPM-POURPWNDSA-N 499.611 4.552 0 50 JJAA COc1cccc2cc([C@@H]3CC(c4ccc(F)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170612621 ZQVPHKCDGHBFNS-SFHVURJKSA-N 455.873 4.578 0 50 JJAA C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(c3cccc(F)c3)C2)C[C@H](c2cccc(C(F)(F)F)c2)O1 1348898040 CVBDNMDIHDIPET-QLVMHMETSA-N 464.459 4.576 0 50 JJAA COC(=O)[C@H](NC(=O)[C@H]1CC[C@@H]1c1ccc(Cl)cc1F)c1ccccc1Br 1437561522 DUQHPCIQJJDFGF-UVBSCNOISA-N 454.723 4.766 0 50 JJAA CCC(=O)C1(C(=O)Nc2ccc(F)c(-c3cn(-c4ccc(Br)cc4C)nn3)c2)CC1 1875337047 QEUWEPDGZPVYDT-UHFFFAOYSA-N 471.330 4.842 0 50 JJAA COc1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc(OC)c1OC 648920 WCDWQEIYPATUON-UHFFFAOYSA-N 454.433 4.612 0 50 JJAA COc1cc(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1OC 668303 JXUAQSOAFXLRCB-QGZVFWFLSA-N 461.341 4.543 0 50 JJAA COc1cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc(OC)c1OC 881724 GARSDZINCGXGBI-UHFFFAOYSA-N 477.542 4.956 0 50 JJAA COC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1 1134072 MZVYIAQWEFFQGI-UHFFFAOYSA-N 476.437 4.608 0 50 JJAA biogenic O=C(N[C@H](Cc1ccccc1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243700 GRJPAUULVKPBHU-JOCHJYFZSA-N 466.331 4.984 0 50 JJAA in-vitro COc1ccc(NC(=O)c2c(NC(=O)Cc3ccc(OC)c(OC)c3)sc3c2CCC3)cc1 2861405 VZDFRTXEGSJGEP-UHFFFAOYSA-N 466.559 4.696 0 50 JJAA CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 9614265 JWBMIXKCPRJVDA-QGZVFWFLSA-N 494.544 4.769 0 50 JJAA O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 11841668 RTXGKIMNZUJSSW-UHFFFAOYSA-N 480.512 4.623 0 50 JJAA CCC[C@@]1(C2CCN(C(=O)CCc3ccc(C)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11870702 WKQKUXFSVGUUOE-MHZLTWQESA-N 481.662 4.561 0 50 JJAA COc1cccc(CCC(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1 12037052 QZIVQGIZUJNYNV-HXUWFJFHSA-N 453.535 4.818 0 50 JJAA C[C@H](Cc1ccsc1)NC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12042496 ZDNREWAUCOTMKO-YPMHNXCESA-N 491.997 4.742 0 50 JJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1cc(CN3CCCCC3)cs1)CC2 12158683 FRTGKQSFYHURPD-VWLOTQADSA-N 481.706 4.704 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccc(SC)cc1 13896555 LRFYGVZJZNZXBY-UHFFFAOYSA-N 492.569 4.919 0 50 JJAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14531417 MSOYVCYUKVOMMQ-UHFFFAOYSA-N 470.617 4.590 0 50 JJAA COc1cccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)c1 14533077 RMUOHEUMDKAABH-UHFFFAOYSA-N 498.627 4.522 0 50 JJAA O=c1c(-c2ccccc2Cl)cc2c(n1Cc1ccncc1)CCN(Cc1cccc(O)c1)C2 14538097 GANOBMNGAOKBCH-UHFFFAOYSA-N 457.961 4.876 0 50 JJAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O 16156611 KKPXMBQTHSSAMQ-UHFFFAOYSA-N 458.580 4.831 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 19791082 RCADSTVNVFTFGO-FYYLOGMGSA-N 499.537 4.510 0 50 JJAA CCN(CC)C(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2C)CN1Cc1cccc(Cl)c1 23361938 JWNWSPPPZQZZOM-RPWUZVMVSA-N 458.046 4.567 0 50 JJAA Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1 144805840 ZQOBVMHBVWNVBG-UHFFFAOYSA-N 453.929 4.980 0 50 JJAA CN(Cc1ccc2c(c1)CN(C(=O)CCc1c[nH]c3ccccc13)CCO2)Cc1cc(C2CC2)[nH]n1 299773903 GUCICZVPSGPTIK-UHFFFAOYSA-N 483.616 4.754 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(-c4ccccc4)cc3)cc2)nc(C)n1 944190 BHPHKDXUVUAJEI-UHFFFAOYSA-N 488.569 4.579 0 50 JJAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C 2804290 CVVKWMYCFQTXHM-UHFFFAOYSA-N 477.459 4.576 0 50 JJAA CCCOc1ccc(CNC(=O)CCSc2nc(N)c3c4c(sc3n2)COC(C)(C)C4)cc1 2864812 XOXOAYKSOHYMKX-UHFFFAOYSA-N 486.663 4.712 0 50 JJAA C[C@@H](c1ccccc1)N1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O 2876698 ZQIVENQVALRXPJ-ZDUSSCGKSA-N 475.298 4.975 0 50 JJAA Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 2999094 VMPZUZPYNPHKJJ-UHFFFAOYSA-N 459.321 4.843 0 50 JJAA COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S@]3=O)cc1 8597192 QZVYQEKZNAYMRK-BHVANESWSA-N 496.588 4.952 0 50 JJAA COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c(C)c1 9262243 ILEMAZQIEUROSY-UHFFFAOYSA-N 489.439 4.801 0 50 JJAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 9489943 RYSLMKPAZFKHMZ-UNMCSNQZSA-N 469.511 4.814 0 50 JJAA COc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 9847013 NRWKJWNEASTXJI-UHFFFAOYSA-N 496.604 4.511 0 50 JJAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2C)cc1 10013799 OQFZBPAAEGOVTA-UHFFFAOYSA-N 472.994 4.529 0 50 JJAA C[C@@H](NC(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)c1cccs1 11790779 RYJIKBVTFNLFDE-LJQANCHMSA-N 492.645 4.687 0 50 JJAA Cc1oc(-c2cccc(NS(=O)(=O)C(C)C)c2)nc1CNC(=O)C12CC3CC(CC(C3)C1)C2 11838968 BJOZVMWJZPFMGY-UHFFFAOYSA-N 471.623 4.633 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)(Cc2ccsc2)N1 12098440 VNLKQLQBTPYCLR-IZLXSDGUSA-N 479.690 4.624 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@@H](C)c3ccccc3)c21 12212702 XIAYGCZBPZWMKP-LJQANCHMSA-N 462.594 4.735 0 50 JJAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c(=O)n(-c3ccccc3)c2n1 12446375 BTJOONIDDRVTDO-UHFFFAOYSA-N 496.567 4.963 0 50 JJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCC(c2nc4ccccc4[nH]2)CC1)C3 15071163 HWNDYZMZKVUSRT-GOSISDBHSA-N 461.635 4.871 0 50 JJAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c1 16183892 FQOQXNAPRLKHIO-UHFFFAOYSA-N 460.530 4.987 0 50 JJAA C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)N1c2ccccc2C[C@@H]1C 917283612 BSWAAZIDLGCKMO-RPPIVITFSA-N 455.510 4.664 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc(C)cc2)cc1F 1775965175 IWVIJDLZXXQUJN-UHFFFAOYSA-N 465.550 4.864 0 50 JJAA CCCCc1cc(=O)oc2c([C@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CCC5)c(O)ccc12 1848442993 RDYKOPVEENVASN-OAQYLSRUSA-N 487.552 4.797 0 50 JJAA CC(C)c1ccc(N2CC[C@H](C(=O)N3CCCC[C@@H]3c3cn([C@H](C)c4ccncc4)nn3)C2=O)cc1 1875362851 WDHSEKKAZHQQOY-UGIARPQZSA-N 486.620 4.513 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(C)cc2)cc1OC 1115804 WCRUGAGUSUAIPG-UHFFFAOYSA-N 486.615 4.568 0 50 JJAA COc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 1198043 IAFPIXNBZBVFEU-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CN(Cc1ccnn1C)C(=O)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 2793819 USGNLCMTLMGOLK-UHFFFAOYSA-N 464.451 4.574 0 50 JJAA COc1ccc(-c2nc3c4cnn(C)c4ncn3n2)cc1COc1cccc(Cl)c1Cl 2800019 DVHXUZCOLBJXGH-UHFFFAOYSA-N 455.305 4.572 0 50 JJAA COc1cc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc(OC)c1 8591826 JQQAGUFNQAGRAT-OAQYLSRUSA-N 499.976 4.785 0 50 JJAA COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O 9262537 YCIXGYDPFZYEQK-VGOFMYFVSA-N 456.701 4.572 0 50 JJAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@@H](c3cccs3)C2)cc1 9673754 FNFMBPWVMCOOJP-LJQANCHMSA-N 459.980 4.765 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 11784096 NLYFARIUXLUPSS-NDEPHWFRSA-N 480.612 4.728 0 50 JJAA Cc1cc(C)n2nc(C(=O)N(Cc3cccc(OCCc4cccs4)c3)C[C@H]3CCCO3)cc2n1 12244233 MYYOGZRDZQWLGF-HSZRJFAPSA-N 490.629 4.851 0 50 JJAA CC(C)Cn1c(CNC(=O)CCC(=O)c2ccc(F)cc2)nnc1SCc1ccccc1F 14996509 VPWOEHZARCLYQT-UHFFFAOYSA-N 472.561 4.784 0 50 JJAA O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1 16475432 LUUXMIADBJZJAV-UHFFFAOYSA-N 476.580 4.822 0 50 JJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 101190020 NCVJUURNGMHNGL-WXFUMESZSA-N 460.555 4.858 0 50 JJAA O=C(N[C@H](C(=O)O)c1cnn(Cc2ccccc2)c1)OCC1c2ccccc2-c2ccccc21 306949007 APOOPHWOLWCVHC-VWLOTQADSA-N 453.498 4.596 0 50 JJAA O=C(N1CCN(c2ccc3ccccc3n2)CC1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 918047195 VZJPFVPHELHVJP-RDNZODCXSA-N 454.412 4.617 0 50 JJAA COc1cc(/C=C/c2nn3c(CSCCc4ccccc4)nnc3s2)cc(OC)c1OC 1772491226 UJKCSFXZEPOILA-MDZDMXLPSA-N 468.604 4.858 0 50 JJAA COc1cc(-c2nc(-c3ccc(OC(C)C)c(OC)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526639 QEKNGBHOEYRMDB-UHFFFAOYSA-N 478.501 4.888 0 50 JJAA O=C(NC1CCCC1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647451 NCWWZKXUFBKWLS-CVEARBPZSA-N 457.294 4.978 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 653761 KTKKVNLIFNWJDK-GWPIOJQVSA-N 451.522 4.608 0 50 JJAA COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1CC[C@@H](C)C2 730000 QVZQCRYXGOFPJG-SNVBAGLBSA-N 498.395 4.700 0 50 JJAA O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccccc1F 1109547 PYIBFHFCLGBQRQ-UHFFFAOYSA-N 454.457 4.862 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc(F)cc1 1138503 FIAOXDRLPWABFD-UHFFFAOYSA-N 475.350 4.734 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 1187227 NBLRBAPIXCTYEU-UHFFFAOYSA-N 468.575 4.626 0 50 JJAA COc1cc(-c2nnc(-c3cc4nc(C(F)F)cc(C(F)F)n4n3)o2)ccc1OC(F)F 2803461 KSUXUGSUXAVMHJ-UHFFFAOYSA-N 459.306 4.932 0 50 JJAA CC(C)CC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 2952915 XJLXVQVTJADKDN-GFCCVEGCSA-N 461.640 4.594 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)C2)cc1C 9974546 CJWRBHWNLBNVQT-QFIPXVFZSA-N 494.613 4.622 0 50 JJAA CC(C)CNC(=O)c1cc2cc(C3(O)CCN(Cc4cccn4-c4nccs4)CC3)ccc2o1 12136010 QHZPAOGSUZJRBH-UHFFFAOYSA-N 478.618 4.549 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1 12247804 QVSLQOFXMYXGNQ-UHFFFAOYSA-N 475.614 4.688 0 50 JJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)Cc1cscn1)CC2 12452992 YOXZNAVIZBDBDH-VWLOTQADSA-N 473.642 4.653 0 50 JJAA COCc1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1nccc(-c2cc(C)sc2C)n1 14968390 UFSUZJPGBUMXLG-UHFFFAOYSA-N 498.612 4.974 0 50 JJAA O=C(N[C@H](N1CCCCC1)C(Cl)(Cl)Cl)N[C@H](N1CCCCC1)C(Cl)(Cl)Cl 19229143 SUMOOOZVKIGHLF-VXGBXAGGSA-N 489.102 4.650 0 50 JJAA COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)c1cc(OC)c(OC)cc1OC 20551438 OPGYDVRQANWEDQ-CQSZACIVSA-N 455.532 4.965 0 50 JJAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 101398638 HYPKAIDGEUIXKD-LNMJFAINSA-N 457.548 4.676 0 50 JJAA Cc1sc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 141671342 QUUZKMCHPWALIS-JOCBIADPSA-N 477.966 4.759 0 50 JJAA Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1 238900268 IIGWNYSUIPAIKE-INIZCTEOSA-N 490.423 4.861 0 50 JJAA COC(=O)CN1[C@H](c2ccc(O)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 245328543 UTRAOIRMJRBILA-DHIUTWEWSA-N 453.336 4.843 0 50 JJAA O=C(C[C@@H](c1cccnc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253408254 KOCVIUIJJJYIAH-FQEVSTJZSA-N 470.525 4.801 0 50 JJAA biogenic CC(C)Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc4cc(Br)ccc4[nH]3)C2=O)cc1 1875362764 RSFIWJMWORXUEH-DEOSSOPVSA-N 482.378 4.779 0 50 JJAA O=C(N[C@]1(C(=O)O)CCc2cc(Br)ccc2C1)c1ccc2nc(-c3ccccc3)[nH]c2c1 2325877580 VEHJAFHMGQBBKE-RUZDIDTESA-N 490.357 4.735 0 50 JJAA CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1OC 684490 WWIZPFROIOIERE-JOCHJYFZSA-N 452.536 4.502 0 50 JJAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1C 1119532 LLHIJXCGNKRJIP-UHFFFAOYSA-N 481.803 4.849 0 50 JJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 1170763 BCNLUHQXVCJBLA-INIZCTEOSA-N 497.231 4.770 0 50 JJAA COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)sc2c1CCC2 1803290 QILRNVCXLXHQDV-NSHDSACASA-N 473.645 4.884 0 50 JJAA O=C(N[C@@H]1c2ccccc2C2(CCN(Cc3ccc4ncccc4c3)CC2)[C@H]1O)c1ccccc1 11964566 UEBCGLZTZGMYEF-IZLXSDGUSA-N 463.581 4.614 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 11982973 VWVDGPSDKWIKMX-IVZQSRNASA-N 488.531 4.665 0 50 JJAA C[C@@H](CCCC(C)(C)O)NC1CCN(c2ccc(NC(=O)Cc3cccc(F)c3)cc2)CC1 12152455 HQYWXOODBZFDLH-FQEVSTJZSA-N 455.618 4.895 0 50 JJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12338161 MHJQNGUNYJDPQO-SANMLTNESA-N 474.601 4.955 0 50 JJAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)ccc1O 14998166 ZHGPUSULEIZHBA-QFIPXVFZSA-N 482.650 4.794 0 50 JJAA CNC(=O)c1c(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)sc2c1CCCC2 16474555 KPCICXTWJGTEAS-UHFFFAOYSA-N 473.023 4.975 0 50 JJAA O=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 20028663 GXLXTASBXTYZEE-UHFFFAOYSA-N 462.903 4.562 0 50 JJAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(C)c5)oc4C)CC3)c2c1 20177570 WKCHPRVNMUPCFK-UHFFFAOYSA-N 473.573 4.781 0 50 JJAA O=C(Nc1ccc(N2CCC(NCc3nc(-c4ccccc4)no3)CC2)cc1)c1ccccc1F 299803194 ZSHQYZOSRBJTAQ-UHFFFAOYSA-N 471.536 4.887 0 50 JJAA COC[C@@]1(C(=O)O)CCN(C(=O)CCCCCCCn2cc(-c3c(Cl)cccc3Cl)nn2)C1 1875354290 TVJGXCSRYRYYLF-HSZRJFAPSA-N 497.423 4.542 0 50 JJAA CCc1cccc2c(C3CCN(S(=O)(=O)c4cc5nc(Cl)ncc5s4)CC3)c[nH]c12 1875387510 LMZQVYKMXIUCIB-UHFFFAOYSA-N 461.012 4.957 0 50 JJAA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 955018 NHLSRHGMVRNNKT-CXUHLZMHSA-N 486.553 4.508 0 50 JJAA O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1132746 HOPQRWZDFVWERG-UHFFFAOYSA-N 492.222 4.795 0 50 JJAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1Br 1218033 SMUDASAWAMIQCP-QGZVFWFLSA-N 466.788 4.543 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 2807232 YJTVMUFBVJGKGQ-UHFFFAOYSA-N 453.896 4.530 0 50 JJAA Cc1ccc(CSCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2815213 FLOPKLPFCYPBPA-NRFANRHFSA-N 498.670 4.991 0 50 JJAA COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccccc2F)cc1 2843058 JLPCACJLLRKREA-UHFFFAOYSA-N 462.550 4.931 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCSCc2ccccc2)cc1 2987735 MLWWRRFUJADDIY-UHFFFAOYSA-N 489.062 4.969 0 50 JJAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)/C=C/c3cccc(Cl)c3)O2)CC1 12028148 MAPDXNCRGFKXBU-ZUTVHTERSA-N 454.998 4.692 0 50 JJAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCCc3nc(-c4ccccc4)cs3)CC2)cc1 12243008 PWJDDNPWODFDSN-UHFFFAOYSA-N 497.668 4.936 0 50 JJAA c1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)nc1 12247921 RRHRYGZMAPGAJJ-QHCPKHFHSA-N 455.672 4.904 0 50 JJAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(-c4ccccc4C)cc2)CC3)c1 14990539 GAZAHHXATXKEKC-JOCHJYFZSA-N 495.627 4.811 0 50 JJAA Cc1nc2ccccc2n1CCC(=O)N1CCC[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H]21 15067402 XEZFZDWJBXMVTN-OFNKIYASSA-N 498.549 4.907 0 50 JJAA CN(Cc1nc(N2CCOCC2)c2ccc(Cl)cc2n1)Cc1ccccc1C(F)(F)F 20254670 JVOPJUIEXSPMRW-UHFFFAOYSA-N 450.892 4.771 0 50 JJAA COc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc(OC)c1 55099085 WIBARJPETOGHPE-QFIPXVFZSA-N 482.650 4.707 0 50 JJAA CC(C)C[C@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2n1C 218136341 XVAFIOSGKPVTOC-FQEVSTJZSA-N 489.041 4.674 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c1C 239339092 LRLCPHPZBMLALS-CXWWUJLYSA-N 491.385 4.876 0 50 JJAA COc1ccc(OC)c([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2C)c1 328599400 RNIZQWKXHXDNNV-QFIPXVFZSA-N 496.585 4.569 0 50 JJAA CC[C@H](CNC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)Oc1ccccc1C 1875327536 YKWWQPDXOPPNCL-PZJWPPBQSA-N 468.598 4.751 0 50 JJAA COc1ccc(OC)c(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 840211 FDZRVMYOXHSCNR-UHFFFAOYSA-N 468.575 4.539 0 50 JJAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4cccc(Br)c4)n3C)oc12 1075102 QKMRPUGGVGPGNB-UHFFFAOYSA-N 473.352 4.730 0 50 JJAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 1172361 KDLNJNFLFFWQOQ-UHFFFAOYSA-N 458.967 4.632 0 50 JJAA CCN(CC)C(=O)c1sc(NC(=S)Nc2nc3c(s2)C[C@H](C)CC3)c(C(=O)OC)c1C 2858859 BUYHDFLFZPIRRW-LLVKDONJSA-N 480.681 4.715 0 50 JJAA c1ccc(CCSc2nnc(C3CCN(Cc4ccco4)CC3)n2C[C@H]2CCCO2)cc1 11998741 REHUSFJEHWZTKU-HSZRJFAPSA-N 452.624 4.765 0 50 JJAA CN(C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)C1CCCCC1 12152577 SNFBGLFGPJGKMF-UHFFFAOYSA-N 492.664 4.733 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)c(Cl)c1 16474182 QCXBJWAXBKGTEZ-UHFFFAOYSA-N 459.248 4.556 0 50 JJAA Cc1cc(OC(=O)C[C@@H]2CS(=O)(=O)C[C@@H]2CC(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl 25558362 XRHJWWQPCOEEGI-IYBDPMFKSA-N 485.385 4.562 0 50 JJAA COc1cc(C(=O)N(CC[C@@H]2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC 84615762 JVRRRKAXHMGUHZ-SIWPHUPXSA-N 470.585 4.882 0 50 JJAA in-vitro Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 94568743 NPUXORBZRBIOMQ-RUZDIDTESA-N 465.615 4.505 0 50 JJAA in-vitro CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@@]5(C)[C@@]4(Br)C(=O)C[C@@]32C)OCCO6)OCCO1 257349071 LGPAHKPSYJDVFT-QWZMUKMJSA-N 497.470 4.848 0 50 JJAA Cc1cc(CN(C)C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)n[nH]1 299756646 GWCDLUGHDYLVPD-UHFFFAOYSA-N 456.550 4.707 0 50 JJAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)[C@@H](O)[C@@](O)(c1ccccc1)C(F)(F)F 2325853621 WUWLPLBTWDMSIL-RSXGOPAZSA-N 465.471 4.934 0 50 JJAA CC(=O)NCCCNC(=O)c1cc(/C=C/c2cccc(C)c2)nc2ccc(Br)cc12 2325855783 OOXNARZVEKVGPH-VQHVLOKHSA-N 466.379 4.732 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3N2)cc1 1067667 OWARMSOLIQKIFC-GOEBONIOSA-N 451.836 4.853 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(F)cc2)cc1 1077770 TWHDUZSRSIXWDA-UHFFFAOYSA-N 464.518 4.822 0 50 JJAA C[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 1078803 KCEIHGNNOUCTTJ-VOIUYBSRSA-N 450.332 4.703 0 50 JJAA COc1ccccc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccc(C)cc1 1126210 SAWFZYLPPWVKCC-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2)cc1 1193623 GZAMRBHCZCKIEO-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 3053069 NEDVKVQSENZTLY-HNNXBMFYSA-N 467.205 4.761 0 50 JJAA C[C@@H](CCCC(C)(C)O)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 12097281 IVGCLBWLLANCQT-QFIPXVFZSA-N 483.672 4.615 0 50 JJAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cc1C 12099706 ZJMMVTHORATXJC-HHHXNRCGSA-N 457.618 4.994 0 50 JJAA CC(C)Cc1cc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)[nH]n1 12150943 JVCRRMOZGAGGJA-DEOSSOPVSA-N 478.662 4.905 0 50 JJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2cc(F)ccc2F)CC1 12194266 RIVDKBBPQBVQGV-LUAJHVPRSA-N 476.514 4.975 0 50 JJAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)cc1OC 14886691 OLQRBYSUFSETIV-DEOSSOPVSA-N 462.634 4.934 0 50 JJAA COc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c(F)c1 14949061 QTOQEMMBTJMGHH-UHFFFAOYSA-N 450.558 4.829 0 50 JJAA O=C(NCCc1cccc(F)c1)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 14954315 YLQFOKJXZZOTCM-UHFFFAOYSA-N 462.521 4.621 0 50 JJAA O=C(Cc1ccc(N2CCC(NCCc3ccc(C(F)(F)F)cc3)CC2)cc1)NCc1ccccn1 15001989 CGNVXPVPMYGKAM-UHFFFAOYSA-N 496.577 4.760 0 50 JJAA Cc1ccsc1C(=O)NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 15008859 DBIGMYBWSCOOAS-INIZCTEOSA-N 482.553 4.857 0 50 JJAA O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 19337205 GKOAJLSYQKNTRN-BKMJKUGQSA-N 496.659 4.690 0 50 JJAA Cc1sc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 136551124 AUTDOOQJXFNLPJ-ILRDRHFLSA-N 454.592 4.805 0 50 JJAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)ccc2N2CCCCC2)cc1 247996814 QLNLTEXBDBKFLE-QXVOXHNYSA-N 473.573 4.699 0 50 JJAA Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2c3c(c(=O)oc2c1)CCC3 253394034 NXSYAMGIJSSWKL-QAQDUYKDSA-N 455.551 4.827 0 50 JJAA NC(=O)c1ccc(CSc2ccc(C(=O)N3CCC([C@@H]4C(=O)Nc5ccccc54)CC3)cc2)cc1 1875252920 NBOAENBUBMACHN-VWLOTQADSA-N 485.609 4.666 0 50 JJAA O=C(CN1CCCCCCC1)Nc1ccc(NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)cc1 1875327151 SDTRPNCSXSFGMP-QFIPXVFZSA-N 476.980 4.539 0 50 JJAA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(CN3CCC[C@@H]3C(N)=O)c2)c(C(C)(C)C)c1 1875361079 PGZMZXCISUXEBW-HSZRJFAPSA-N 465.638 4.749 0 50 JJAA COc1ccc(NC(=O)c2cc(C)c3nc(C)cn3n2)cc1OCc1ccc2ccccc2n1 1875387449 IOUPULAAWXWKBR-UHFFFAOYSA-N 453.502 4.734 0 50 JJAA CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1142803 CMWNLJGXQQIRTB-SFHVURJKSA-N 454.548 4.671 0 50 JJAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)c1 2869321 GKNLIPZSTXNTJY-UHFFFAOYSA-N 455.536 4.561 0 50 JJAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2978689 ITZOTILCPVNIMX-UHFFFAOYSA-N 493.412 4.556 0 50 JJAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2999099 YDLHBFSYBALJRS-SFHVURJKSA-N 463.408 4.812 0 50 JJAA C[C@H](C(=O)NCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 8593524 PPOVXRZABURTAT-GOSISDBHSA-N 474.026 4.737 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3cccc4ccccc34)cc2Cl)CC1 9355146 WGTYMGFLUMICIR-UHFFFAOYSA-N 465.981 4.959 0 50 JJAA Cc1cc(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c2ccc(F)cc2n1 116893559 QWUYCLBROZKPHP-UHFFFAOYSA-N 499.468 4.709 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)cc1 238900797 KBTZJIFIWCYOIG-ZOBUZTSGSA-N 476.501 4.559 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239331233 KIQJYNNGSDXKOC-CVIYXSBDSA-N 477.516 4.819 0 50 JJAA C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239637015 BIHPNWWUDFYMLD-XSEXMBABSA-N 450.402 4.921 0 50 JJAA Cc1ccn2cc(CNC(=O)N3CCC[C@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)nc2n1 1875302110 AFBUSJNLPLSCGW-XMMPIXPASA-N 487.435 4.542 0 50 JJAA COc1ccc(CN[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)c(Br)c1O 1875325162 IRRFLWUXSURRTM-KRWDZBQOSA-N 483.362 4.851 0 50 JJAA C[C@@](O)(CNC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1ccc(F)cc1 1875327318 VCLPZAQEELSIRA-HHHXNRCGSA-N 497.014 4.831 0 50 JJAA CC(C)(C)OC(=O)N1CCOC[C@@H](Cc2nc(-c3ccccc3Cl)nn2CC2CCC2)C1 1875346849 CMSNRHZXFQWOAH-SFHVURJKSA-N 461.006 4.825 0 50 JJAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCCCCC1 656185 AXXZFSZAYLPPEW-UHFFFAOYSA-N 474.932 4.957 0 50 JJAA Cc1cccc(C(=O)Nc2ccc(I)cc2C(=O)N2CCCC[C@H]2C)c1 714100 MSLINSXRJADATC-OAHLLOKOSA-N 462.331 4.867 0 50 JJAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1108082 ZCYANLZKCUDPMJ-QGZVFWFLSA-N 459.454 4.806 0 50 JJAA biogenic Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 2843497 UJVCPQRNZTWPRJ-UHFFFAOYSA-N 467.776 4.541 0 50 JJAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc(-n4cccc4)c3)c3ccccc32)cc1OC 2853671 DTGFITUFOIFHNT-LJAQVGFWSA-N 482.536 4.502 0 50 JJAA O=c1c2cc(Br)cc(Br)c2ncn1Cc1c(F)c(F)c(F)c(F)c1F 3131493 HESZJHTVCQUOCB-UHFFFAOYSA-N 484.016 4.665 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 6491935 RWDDLDOJDNBPNO-WOJGMQOQSA-N 476.348 4.628 0 50 JJAA CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc(OCC)c1OCC 8432839 BTNPOAGJAHSTKY-UHFFFAOYSA-N 490.622 4.556 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8915505 DQISCTGGGKDBKN-OPYAIIAOSA-N 462.449 4.644 0 50 JJAA COc1ccccc1-c1nc2cc(C(=O)NC[C@H](C)c3ccccc3)cc(NC(C)=O)c2n1C 11786182 DCYFPOADNQZVLH-KRWDZBQOSA-N 456.546 4.741 0 50 JJAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1ccc(OC(F)(F)F)cc1 11812727 MUNKXXHXFQPOPM-NRFANRHFSA-N 454.876 4.527 0 50 JJAA COc1cc(CNC(=O)COc2ccc(-c3nc4ccccc4s3)cc2CN(C)C)cc(OC)c1 12149349 OYNLOTNTEWVGQD-UHFFFAOYSA-N 491.613 4.737 0 50 JJAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12151374 XRJSSGZSOVYIQH-PMERELPUSA-N 484.644 4.976 0 50 JJAA O=C(NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1)c1ccco1 12190339 AFXGOKFKMZRMDF-UHFFFAOYSA-N 488.491 4.980 0 50 JJAA COc1ccc([C@H](CNS(=O)(=O)c2ccc(Br)cc2)Cc2ccccc2)cc1OC 12371227 MKOKOOKWSOFDPP-IBGZPJMESA-N 490.419 4.771 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C)s2)CC3)c1 14961734 OEMKBTBXNFBMBF-HSZRJFAPSA-N 465.667 4.840 0 50 JJAA CCCCOc1ccc(C(=O)NC(=S)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1 16183766 WPQZBTJGWAQKTH-UHFFFAOYSA-N 492.619 4.716 0 50 JJAA O=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCC1 1307276690 FENYYOYPOGIQSG-QHCPKHFHSA-N 451.519 4.634 0 50 JJAA COc1ccccc1CNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 636907 LBQYMUFOGJPOSO-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)N2CCCCC2)c1C 710793 KVPOZXUYBAZYRB-UHFFFAOYSA-N 478.998 4.839 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2c(Br)cc(Br)c3cccnc23)cc1 1508356 QOBCKJQCOVTSGL-UHFFFAOYSA-N 456.159 4.869 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(C(F)(F)F)c1 2958020 ZWSWKVJQIYLGPN-UHFFFAOYSA-N 474.810 4.782 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)nc(C)n1 6028792 MYXMYFDHAFDTNE-ONNFQVAWSA-N 477.373 4.853 0 50 JJAA COCc1c(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c(=O)cc(C)n1CCc1cccc(Cl)c1 11782448 FTNLUISJAGQHEE-KRWDZBQOSA-N 478.980 4.567 0 50 JJAA COc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1OC 11841379 VNUVPGZGJDXCQC-DEOSSOPVSA-N 462.634 4.934 0 50 JJAA CCOc1ccc(CNc2cnc3c(c2)c(NC(=O)CCc2ccccc2)c(C(=O)OC)n3C)cc1 14537431 PXHQTEWMYJHJEU-UHFFFAOYSA-N 486.572 4.942 0 50 JJAA O=C(c1cncs1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55341207 VUFFCZCRHYLUMD-JOCHJYFZSA-N 494.636 4.536 0 50 JJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc4c(c3)n(C)c(=O)n4C)C2=C1O 888088636 JREFBUIICILTPP-VWLOTQADSA-N 497.599 4.728 0 50 JJAA O=C(Cn1cc(COc2ccc(Cl)cc2)nn1)N[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F 1875330091 OLICXWYWZJYSIF-GOSISDBHSA-N 492.807 4.949 0 50 JJAA CC(C)C[C@@H]1CCCCN1C(=O)c1ccc(Br)c(S(=O)(=O)N2CCC(C)CC2)c1 1875343426 IKZMIRYTFJIMLY-IBGZPJMESA-N 485.488 4.911 0 50 JJAA COc1ccc([C@H]2C3=C(N=C4N=C(C)NN42)c2ccccc2O[C@@H]3c2ccc(OC)cc2)cc1 638083 VOXLWZDTUPMREE-IZZNHLLZSA-N 452.514 4.898 0 50 JJAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc(I)c1 724582 IBQLDCCTIMSPKJ-UHFFFAOYSA-N 451.116 4.725 0 50 JJAA COc1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl 827112 MNTYIYICZWSNJA-UHFFFAOYSA-N 466.803 4.931 0 50 JJAA CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1 859539 AFEIJJFDRLYIAC-UHFFFAOYSA-N 494.631 4.542 0 50 JJAA COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1187126 VGGKJVKDBCISDZ-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)c(OC)c1 1517093 DLMNJRCCNJYALR-UHFFFAOYSA-N 460.387 4.824 0 50 JJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)c1 2238929 GWRBPKPTDJEIQU-UIOOFZCWSA-N 468.513 4.517 0 50 JJAA COc1ccc([C@H]2Oc3ccc(OC)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2542245 TZYIFPNGTWGITP-JWQCQUIFSA-N 456.477 4.647 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 3243482 MUPMTIRKAONGKR-UHFFFAOYSA-N 471.513 4.986 0 50 JJAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)CCc1c[nH]c3ccccc13)C2 12150431 BTKBVSIFYQESES-ACCUITESSA-N 478.596 4.718 0 50 JJAA Cc1cc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)ccc1Br 13896636 MRWGHIXBHIKFQS-UHFFFAOYSA-N 499.736 4.834 0 50 JJAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14749710 RUUOQKALYUWFQH-PZJWPPBQSA-N 492.620 4.889 0 50 JJAA CN1C(=O)C[C@](CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14883514 NCJOUGXJPWXPHE-BTYSJIOQSA-N 470.544 4.525 0 50 JJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(C)cc3)c(N3CCCC3)nc2c1 14970890 BIGOODHFSMGNJV-RUZDIDTESA-N 459.590 4.973 0 50 JJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(C(F)(F)F)cc1F 15006818 DEZGWRVABUKHQT-INIZCTEOSA-N 472.866 4.898 0 50 JJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)cc1 16448559 MYDBGBOTDFIVEK-JOCHJYFZSA-N 463.559 4.821 0 50 JJAA COc1ccccc1N[C@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 25578060 CDHOIGAZEYUBSG-OAHLLOKOSA-N 499.563 4.838 0 50 JJAA Cc1csc(SCc2ccccc2C(=O)Nc2ccc(CCN3CCC(C(N)=O)CC3)cc2)n1 725732357 VKQFUOYKCSAMTC-UHFFFAOYSA-N 494.686 4.736 0 50 JJAA O=C(Nc1ccc(=O)n(Cc2ccccc2)c1)c1cc(-c2ccco2)nc2onc(C3CC3)c12 2325708519 WZITUCGJXRIIDY-UHFFFAOYSA-N 452.470 4.823 0 50 JJAA Cn1ncc(C(=O)NCc2cccc3c2CCCN3C(=O)OC(C)(C)C)c1Cc1ccccc1 2325825353 NGXUJPSSTANQLC-UHFFFAOYSA-N 460.578 4.629 0 50 JJAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(I)cc1 856525 OOHLFZYQOBQHSD-CQSZACIVSA-N 492.260 4.752 0 50 JJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)c1 1063176 KQSADJCNECNDKV-UHFFFAOYSA-N 463.559 4.700 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1F 1149275 VZCIDQSBTGMBQN-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)c3ccc(Br)cc3C2=O)cc1 1173519 GDNZTXGJTSRKSN-HNNXBMFYSA-N 492.325 4.986 0 50 JJAA Cc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 1214049 IHQBUCXCOUIHKS-UHFFFAOYSA-N 459.365 4.592 0 50 JJAA COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)nc3c2COC(C)(C)C3)c1 2256534 LXXMIDHGDLZKKN-UHFFFAOYSA-N 465.575 4.743 0 50 JJAA CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2998273 JSJQVWIYLCXJDS-FQEVSTJZSA-N 469.921 4.936 0 50 JJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1 8603410 NUISWLMLSIBMHU-HSZRJFAPSA-N 465.550 4.593 0 50 JJAA COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1 8856576 HEYFSQOIWCTQDO-UHFFFAOYSA-N 471.604 4.636 0 50 JJAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)N1 11868371 HVPFIZYQIVXSET-SSEXGKCCSA-N 483.612 4.689 0 50 JJAA Cc1nonc1CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12022211 WTQOORRLBANUST-NRFANRHFSA-N 499.017 4.872 0 50 JJAA CC(C)N(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 12132143 DZNFPEMZDZQVBE-UHFFFAOYSA-N 487.522 4.585 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N[C@@H](C)c3ccc(F)cc3)c21 12149115 YSRFDKKYRDULLX-KRWDZBQOSA-N 466.557 4.832 0 50 JJAA O=S(=O)(c1cccs1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 12190532 GHLCHGQXCWWCHY-QFIPXVFZSA-N 475.607 4.879 0 50 JJAA Cc1cc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)c(=O)[nH]c1C 12280543 MBTCNIBSSWAVGH-DEOSSOPVSA-N 478.564 4.574 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC[C@H]4CCCN5CCCC[C@H]45)cc3n2)cc1 12370991 PVOVSLQURVPQML-DYESRHJHSA-N 488.510 4.845 0 50 JJAA CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 14154052 IOPJFNTZYZDWKW-UHFFFAOYSA-N 478.658 4.505 0 50 JJAA C[C@@H](NC(=O)C1CCN(c2cccc3c2C(=O)N(C2CC2)C3=O)CC1)c1cccc2ccccc12 14971744 NQIIDRBSSHOJJD-GOSISDBHSA-N 467.569 4.692 0 50 JJAA Cc1cc2n(n1)[C@H](C(F)F)C[C@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606166 LQGPELKADPTAEZ-LRDDRELGSA-N 456.522 4.755 0 50 JJAA COC(=O)c1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1 888088686 LUIRCWHXVMRPKP-HSZRJFAPSA-N 457.530 4.934 0 50 JJAA Cc1cccc(-c2nnc3n2C[C@H](c2nc(-c4ccc(-n5cnc6ccccc65)nc4)no2)CC3)c1 904489521 RYMVGUWUIDJWCW-HXUWFJFHSA-N 474.528 4.767 0 50 JJAA Cc1cccc2c1O[C@H](c1nc(-c3ccc(N4CCN(c5ccc(F)cc5)CC4)nc3)no1)C2 904641287 WQINOHOSQPRPEK-QFIPXVFZSA-N 457.509 4.582 0 50 JJAA C[C@H](NC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)c1cn(C)c2cc(Cl)ccc12 1875333743 JWMMCPDWOJWACI-XHCKBEORSA-N 471.985 4.739 0 50 JJAA C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(O)c1 1875386875 BNYQFEKMSAJYCY-HSZRJFAPSA-N 487.453 4.564 0 50 JJAA CCOC(=O)c1sc(S(=O)(=O)Cc2ccccc2)c2c1C[C@H](c1ccc(OC)cc1)CC2=O 2080318067 ZFBFDKFKPZXVAP-SFHVURJKSA-N 484.595 4.820 0 50 JJAA O=C(Nc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 672553 XCKMOLMBDSYSPJ-GDBMZVCRSA-N 466.261 4.953 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)cc1 1060562 SCRIOMWHFIHFNC-UHFFFAOYSA-N 489.553 4.571 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)cc2)cc1 1112383 LKYDJWPHVCJDKV-UHFFFAOYSA-N 460.502 4.506 0 50 JJAA COc1ccc(C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br 1153923 ONFAONVESOVVCM-UHFFFAOYSA-N 459.365 4.770 0 50 JJAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3Br)cc2)S(C)(=O)=O)cc1 1157192 NWPIKHRMMDTOJJ-UHFFFAOYSA-N 473.392 4.976 0 50 JJAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1187758 MMJMSSSINRWYDT-GOSISDBHSA-N 488.824 4.584 0 50 JJAA CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1 2052382 YBAYBCUVIOEPMY-UHFFFAOYSA-N 465.369 4.541 0 50 JJAA CC[C@H](C)OC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCCC2 2768954 APUCLIPDKHJTEG-NSHDSACASA-N 463.510 4.518 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccc(OC)cc2OC)c1C 2776465 FOFSZAWZGSVVRI-UHFFFAOYSA-N 474.560 4.817 0 50 JJAA Cn1cc(CNC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)cn1 2797020 ZRAVGMGYZIXCDW-UHFFFAOYSA-N 450.692 4.582 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1 2885179 YICCARWFPIKZRG-UHFFFAOYSA-N 495.388 4.608 0 50 JJAA COc1cc(-c2cccnc2)cc2c1OCCN(C(=O)c1cccc(Cn3nc(C)cc3C)c1)C2 11972644 QFSBKDHMEQYURM-UHFFFAOYSA-N 468.557 4.654 0 50 JJAA COc1ccc(-n2c(CNC(=O)CCc3ccccc3OC)nnc2SCc2ccccc2)cc1 12212048 RUTPOQFYEFYSEI-UHFFFAOYSA-N 488.613 4.826 0 50 JJAA Cc1cc(C)n2nc(C(=O)N(Cc3cccc(OCCc4cccs4)c3)C[C@@H]3CCCO3)cc2n1 12244232 MYYOGZRDZQWLGF-QHCPKHFHSA-N 490.629 4.851 0 50 JJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CSc2ccccc2)CC1 14880775 NZKXKVNEMKMJBI-HSZRJFAPSA-N 460.590 4.775 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccccc1S[C@H](c1ccc(F)cc1F)C2 14951860 ALCMPWUESGRRRB-OSPHWJPCSA-N 482.552 4.675 0 50 JJAA O=C(NC1CCCC1)c1cc2cc(C3(O)CCN(Cc4cccn4-c4nccs4)CC3)ccc2o1 14981576 GWMFRPJRWFISID-UHFFFAOYSA-N 490.629 4.836 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 14996250 OJUWHCGYZAXHPL-VWLOTQADSA-N 484.625 4.927 0 50 JJAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccccc1OC(F)F 20214188 UUCSPDUQVGDMLV-UHFFFAOYSA-N 452.914 4.628 0 50 JJAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(F)c(F)c1)C3 20993126 TZJCSXMTGXOLLW-SFHVURJKSA-N 481.568 4.635 0 50 JJAA CN(C(=O)[C@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc(F)cc1 216293008 UDWWQWGTNMMHCW-FVCGPZGOSA-N 495.976 4.951 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239439239 ZQBZMNACHTUZKX-XYNCURNNSA-N 454.309 4.770 0 50 JJAA Cn1c(-c2nc(CCC(C)(C)C)nn2[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2c1CCOC2 1875347664 BKYNFLKRVPJTGN-GOSISDBHSA-N 457.619 4.517 0 50 JJAA CN1CCC(NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)(c2ccccc2)CC1 2325849784 ACIXBONMKIMYDH-UHFFFAOYSA-N 463.969 4.730 0 50 JJAA COc1ccc(C(=O)Nn2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)cc1 1112349 VBOBWKGQODZABB-UHFFFAOYSA-N 469.925 4.874 0 50 JJAA O=C(N[C@@H](NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl)c1cccc(Br)c1 2983352 VTWLWGUZGMYGCW-AWEZNQCLSA-N 487.678 4.626 0 50 JJAA Cc1ccc(C)n1-c1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)sc2ncccc12 8610913 BBGONTZCRHBARF-UHFFFAOYSA-N 491.636 4.785 0 50 JJAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 9971365 NVMUVSPZWYHDFQ-UHFFFAOYSA-N 493.629 4.835 0 50 JJAA O=C(NC1CCCC1)c1ccc(N2CCC(N[C@@H](CCn3ccnc3)c3ccccc3)CC2)cc1 11911442 MKFMLVJVTLZBGS-NDEPHWFRSA-N 471.649 4.946 0 50 JJAA Sc1nnc(-c2cc(C3CC3)nc3c2c(C2CC2)nn3-c2ccccc2)n1C[C@@H]1CCCO1 13960925 VSCQFMBFPYMEAM-SFHVURJKSA-N 458.591 4.902 0 50 JJAA Cc1ccc([C@@H]2SC[C@H]3C(=O)N(c4ccn(Cc5ccccc5Cl)n4)C(=S)N23)cc1 20606387 JZSREBVHQXHNPU-RXVVDRJESA-N 455.008 4.641 0 50 JJAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(Cl)c(Cl)c1 100033952 CQHXOJIIOZJGAD-OAHLLOKOSA-N 488.190 4.760 0 50 JJAA COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101360558 GMSGBLDWKSGRKP-KEKSMWEKSA-N 461.517 4.897 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 239248094 YAUDJVBCOYMZLY-WOYDTJKISA-N 459.373 4.544 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239339104 LRVAZUSOZXJPNF-XLEHRXMZSA-N 489.571 4.923 0 50 JJAA O=C1CCCN1c1ccc(OCc2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)cc1 904473668 RVBIVHLSAFGERI-UHFFFAOYSA-N 465.513 4.840 0 50 JJAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CC)[C@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 1772492494 YLSBYTIIDBNZDJ-ZOPASASOSA-N 459.627 4.707 0 50 JJAA CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](Cc3ccc(O)cc3)C2)c1 1875335066 RFJAWUCNMWGSGV-HXUWFJFHSA-N 499.032 4.966 0 50 JJAA COc1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1C(=O)N1Cc2cnn(-c3ccccc3)c2C1 1875342549 XBMVAPTVWMPVJP-KRWDZBQOSA-N 462.550 4.623 0 50 JJAA Cc1cccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c1C 1124553 VAGWGLYGIPRBIR-ROUUACIJSA-N 456.608 4.559 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)cc1 1260293 JMLMTRFSYAWDQP-UHFFFAOYSA-N 475.574 4.858 0 50 JJAA O=C(N[C@H](Cc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)OCc1ccccc1 2116495 MDGKZKJBNXYBGQ-RUZDIDTESA-N 483.520 4.725 0 50 JJAA biogenic Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)cc3Cl)c3nc(C)ccc3c2=O)cc1 8598703 HKNGWCRLWKFAAE-UHFFFAOYSA-N 459.933 4.845 0 50 JJAA Cc1nonc1C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 12000398 POIRDVCSYUTTFP-NRFANRHFSA-N 483.952 4.681 0 50 JJAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CC2 12181412 JEHQGQZRSRRYRB-QHCPKHFHSA-N 466.025 4.534 0 50 JJAA CC(C)C[C@@H](NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 12382164 AMRKYVJBVZIEEU-QQNZBJPCSA-N 488.559 4.871 0 50 JJAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccc(OC)c2)C(=O)N3CCC(C)C)cc1 14532956 IIECSORTBAFVPX-UHFFFAOYSA-N 479.621 4.549 0 50 JJAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 15769218 VUULHDQNDIFZRP-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CC[C@H](Br)C3=O 147611079 NVSLOKHCHIFJDR-INIZCTEOSA-N 450.126 4.716 0 50 JJAA O=C(C[C@H](c1ccncc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253412148 QAKFOYBAZVMBIM-HXUWFJFHSA-N 470.525 4.801 0 50 JJAA biogenic COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1 824692101 JTFJMJQUXXFXRQ-HNNXBMFYSA-N 457.486 4.666 0 50 JJAA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)O[C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c1 919446937 IPHGDRZMFYKVEJ-FCHUYYIVSA-N 466.622 4.598 0 50 JJAA C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1 1875387220 URCFWMRSFHGMSN-QHCPKHFHSA-N 471.454 4.859 0 50 JJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 678225 HWXRWNKOHRYZHS-UHFFFAOYSA-N 471.601 4.964 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 9971406 BJWPSKRYPQIKMQ-URXFXBBRSA-N 482.627 4.616 0 50 JJAA COc1ccc(CNC(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@@H]4CCCO4)n(C)c23)cc1 11839014 PBXSITZNKKAFLQ-DEOSSOPVSA-N 490.604 4.882 0 50 JJAA O=C(C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1 11997916 FZZSRDRZTLHFMY-MFYCAMOKSA-N 470.613 4.942 0 50 JJAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(CC1=Cc3cc(Cl)ccc3OC1)CC2 12056401 QZPMWIDJAPBUNX-FTJBHMTQSA-N 499.076 4.699 0 50 JJAA CC(C)N1CCc2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3cc2C1 12401587 WVLDIMFIMYLTJD-UHFFFAOYSA-N 450.486 4.796 0 50 JJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 12468135 FKBPOGVJNZOGIZ-TZMCWYRMSA-N 472.924 4.539 0 50 JJAA Cn1cc(C(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c(=O)c2ccccc21 12704541 YPWBQFKXJHRSRK-FQEVSTJZSA-N 450.538 4.525 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccccc3)cnc2n1CCc1ccccc1 14537839 YLKQGSLSQUZLKT-QFIPXVFZSA-N 498.583 4.653 0 50 JJAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 16189152 HDFYOPRWESQDGW-UHFFFAOYSA-N 478.401 4.999 0 50 JJAA O=C(C[C@H](CN1C(=O)c2ccccc2C1=O)c1ccccc1)Nc1c2c(nc3c1CCC3)CCCC2 19892882 OPPFZFOPQUUNEH-HXUWFJFHSA-N 479.580 4.858 0 50 JJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ccccc2O)CC1 20168657 RDNICBAUMGNLJL-UHFFFAOYSA-N 481.643 4.740 0 50 JJAA CCn1cc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c(C(=O)NCCc2ccccc2)n1 20215311 ASDQJMCSSSZAFC-UHFFFAOYSA-N 490.567 4.738 0 50 JJAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 45067883 XULKDOUCNNAVTO-KRWDZBQOSA-N 465.666 4.632 0 50 JJAA CCOc1ccc2nc(N3CCCN(Cc4cnc(-c5ccccc5C)nc4)CC3)nc(C)c2c1 299792722 GOQXCRZZUGZSQW-UHFFFAOYSA-N 468.605 4.815 0 50 JJAA O=C(c1onc2c1CCCC2)N1CCc2c(cc(-c3cccc4cnccc34)c(=O)n2CC2CC2)C1 575433671 BFTPTVIRMMBJIO-UHFFFAOYSA-N 480.568 4.539 0 50 JJAA O=C(c1ccc(F)cc1)C1CCN(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)CC1 1351175031 KBKYRLGFNUYKNU-AREMUKBSSA-N 462.590 4.956 0 50 JJAA COc1ccc(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc1-n1nc(C)cc1C 1775971182 GOHOZXUEIYBIIB-RUZDIDTESA-N 494.595 4.667 0 50 JJAA CC(=O)NC[C@@H](C)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857524685 WMVOSIJHOFFXPO-UZIGVVRSSA-N 471.682 4.863 0 50 JJAA C[C@H](OC(=O)[C@H]1CCCCCS1(=O)=O)c1nc2cc(Cl)ccc2n1Cc1ccccc1 1875342824 IXNJHLIWBNHIMZ-HRAATJIYSA-N 460.983 4.700 0 50 JJAA COC(=O)[C@H]1CC[C@@H](C2CCCCC2)CN1C(=O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1 1875343660 PWTPSZXLKVZQGC-NHCUHLMSSA-N 477.527 4.924 0 50 JJAA C[C@@](CO)(Cc1ccc(Cl)cc1)NC(=O)c1cnc(-c2ccccc2Br)s1 2325850775 HNNVDHHRHBBRJD-FQEVSTJZSA-N 465.800 4.950 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 866930 SYCZMCVQEFVAHG-IINYFYTJSA-N 454.792 4.771 0 50 JJAA COc1ccc([C@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)c2ccc(Br)o2)cc1 1053078 ZTTLPNHYMMCLOX-GOSISDBHSA-N 465.307 4.919 0 50 JJAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)c1 1065597 DGKLUEHJQAMUGF-UHFFFAOYSA-N 469.028 4.690 0 50 JJAA C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)C[C@@H](C)O1 1111601 INDUBHYHXYYTNA-ZIAGYGMSSA-N 464.996 4.605 0 50 JJAA Cc1cc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)ccc1Br 2982228 WQUUJEYGFDNUPN-UHFFFAOYSA-N 489.391 4.955 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)NCCn3ccc4ccccc43)CCC(=O)N2)c2ccccc12 11913591 XNSYIOZTLGGOCZ-GDLZYMKVSA-N 469.585 4.591 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1nc(-c3ccccc3)cs1)CC2 14754770 WAVTYHHOGDQHPO-UHFFFAOYSA-N 490.629 4.638 0 50 JJAA COc1cccc(C(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)Cc2ccccn2)c1OC 14983889 WKVVHKSEHQAYQF-UHFFFAOYSA-N 489.616 4.806 0 50 JJAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=N1 16700455 MGDZHZGIVSTADI-RQLGBQGVSA-N 480.655 4.619 0 50 JJAA COC(=O)c1ccc(C2N(Cc3ccc(OC)cc3)CCCN2Cc2ccc(OC)cc2)cc1 19330648 YTCUXYITSSROMH-UHFFFAOYSA-N 460.574 4.897 0 50 JJAA CCCCCOC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20057857 KPWBHWIXJCVCIB-UHFFFAOYSA-N 486.663 4.780 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239412565 SWACHXMLYABKJZ-UCHKQQSZSA-N 491.385 4.821 0 50 JJAA CCOC(=O)c1ccc(N2CCCN(C(=O)N[C@@H](Cc3ccc(F)cc3)c3ccccc3)CC2)nc1 1875254161 JNGSYXWPOUEOAG-VWLOTQADSA-N 490.579 4.603 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCc4ccccc4C3)n2)cc1OC 919863 UMCDFPJCOQFSDQ-UHFFFAOYSA-N 489.519 4.857 0 50 JJAA CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1C 1064581 DCYRZCBPXWGPLZ-UHFFFAOYSA-N 475.412 4.987 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 1187111 HORWXKYVJNRFEK-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA Cc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)COC(C)(C)C5)cc1 1303945 GGQWHJPLLIESES-UHFFFAOYSA-N 453.593 4.538 0 50 JJAA C[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2888402 JMTOJGPGCHUVLJ-JTQLQIEISA-N 466.184 4.549 0 50 JJAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3ccc(F)cc3)n2C)cc1 12282296 LPQWZDPHYDZILW-HSZRJFAPSA-N 476.577 4.969 0 50 JJAA C[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccccc1)S(C)(=O)=O 12380798 DQQNXXCAGXSUKP-ABVOBTCJSA-N 452.620 4.948 0 50 JJAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCc3cc4ccccc4s3)CC2)cc1 15072954 XONCRKGFCAIBJB-UHFFFAOYSA-N 456.615 4.985 0 50 JJAA CC(C)C[C@H](C(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18211569 CELGKPRHGFZEGN-YPDFRVAJSA-N 464.565 4.932 0 50 JJAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)CCn1nc(C)cc1C 20994197 WHBHCOCTICKWJJ-UHFFFAOYSA-N 481.616 4.633 0 50 JJAA CN(C(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)C1CCCCC1 64067020 QDZOSKJNQNBEGT-UHFFFAOYSA-N 499.659 4.636 0 50 JJAA Cc1c(Br)ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 101697082 XNENVHSWHNBSLW-QUUXARLESA-N 495.417 4.647 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(Br)c2)C(=O)N1Cc1ccccc1 137614217 XXVFAWFFGVBSGV-FDFHNCONSA-N 481.321 4.635 0 50 JJAA CCOc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OCC 169754677 PLICNRCXMYUJDT-SFHVURJKSA-N 467.522 4.529 0 50 JJAA Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1CCc1ccc(Cl)cc1 745883840 OYGMVYUTTGFWJN-UHFFFAOYSA-N 463.921 4.690 0 50 JJAA CCN(CC1CCN(C(=O)c2coc3cc(C)ccc23)CC1)C(=O)c1nc(F)ccc1Cl 1875383340 PQWSCQCNSQOZIZ-UHFFFAOYSA-N 457.933 4.943 0 50 JJAA Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc3ccccc3s1)C2=O 2325877446 RJOVHXRTJVMXMH-VGSWGCGISA-N 469.566 4.689 0 50 JJAA CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C 634936 IKHHAOWRBDJSKZ-UHFFFAOYSA-N 460.335 4.734 0 50 JJAA O=C(Oc1ccc(N(Cc2ccco2)C(=O)Cn2cnc3ccccc3c2=O)cc1)c1ccccc1F 778607 HIWAOTWTLXUGHG-UHFFFAOYSA-N 497.482 4.581 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1F 1190492 IHPAURDHEOMOTL-CQSZACIVSA-N 455.169 4.892 0 50 JJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 1449294 VBMIZHYRQHYOFA-UHFFFAOYSA-N 477.557 4.784 0 50 JJAA CCn1cc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c(C(=O)NCc2ccco2)n1 2800138 RDEIJILCVCQBSI-UHFFFAOYSA-N 484.556 4.746 0 50 JJAA CC[C@H](Sc1nnc(COc2ccccc2C)n1C)C(=O)Nc1ccc(Br)cc1 2836690 ZYVMXGCWQUNICV-SFHVURJKSA-N 475.412 4.974 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@H](Sc1ccccc1)c1ccccc1 9971411 BJWPSKRYPQIKMQ-ZJSXRUAMSA-N 482.627 4.616 0 50 JJAA COc1cc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 19842734 VPPOOYWDMKKTOO-UHFFFAOYSA-N 462.615 4.795 0 50 JJAA O=C(Nc1ccc(Cl)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)c1cc2ccccc2cc1O 100502305 DDXDNQUZYFPLPP-ZMMDUFCOSA-N 458.901 4.763 0 50 JJAA O=C(NCc1cccc(N2CCOC2=O)c1)NC[C@H]1CC2c3ccccc3C1c1ccccc12 919655558 SGCLLBGOTZIWLT-ILPVEIHGSA-N 453.542 4.740 0 50 JJAA O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N(Cc1cccnc1)C[C@@H]1CCCO1 1875253730 SEMGLMNRCKAFMF-QFIPXVFZSA-N 481.552 4.889 0 50 JJAA COc1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc(I)c1O 1133570 VNEUGVUFWQJBER-ATVHPVEESA-N 495.338 4.675 0 50 JJAA COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 2885375 XRXJCQXKAUOVMJ-UHFFFAOYSA-N 472.994 4.739 0 50 JJAA O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 7017986 OGWPMPUQUOHSFX-KQWNVCNZSA-N 459.461 4.990 0 50 JJAA Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 8690978 DRWYJBLWGGRDOA-MRXNPFEDSA-N 474.536 4.733 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1 9974508 ZCPTZGIXWALTDB-IBGZPJMESA-N 482.627 4.886 0 50 JJAA O=C1N[C@](Cc2ccccc2Cl)(C2CCN(C/C=C/c3ccco3)CC2)C(=O)N1CC1CC1 12038098 IVXZTMHUCBVBNY-GBFLMCMZSA-N 467.997 4.602 0 50 JJAA CN(CCc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 12244604 KDPFJBAFHAKOFS-UHFFFAOYSA-N 499.586 4.539 0 50 JJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc(OCCO)c2)CC1 14987739 GMUKFTJMNIHTKQ-HHHXNRCGSA-N 496.648 4.854 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3ccc(C)s3)CC2)n(C)n1 14989283 FCSLSDRIFSUCFB-DEOSSOPVSA-N 450.652 4.694 0 50 JJAA CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(OC)ccc(OC)c2nc1N1CCCC1 19798569 JWJISMBYGWWXFA-UHFFFAOYSA-N 477.561 4.520 0 50 JJAA Cc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3F)cc2c1 20601628 KKWANXSRCBJTQC-QHCPKHFHSA-N 487.579 4.863 0 50 JJAA O=C(Cc1ccc(N2CCC(N3CCC([C@H](O)c4ccccc4)CC3)CC2)cc1)NCc1ccccc1 20779557 NLIAQROFTUTPJJ-JGCGQSQUSA-N 497.683 4.960 0 50 JJAA CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1 224319975 IDXKJSSOUXWLDB-UHFFFAOYSA-N 467.419 4.589 0 50 JJAA CSCC[C@H](C(=O)Nc1nc(-c2cc(C)sc2C)cs1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247529985 OJPAVLRJARDXME-IIDMSEBBSA-N 477.677 4.724 0 50 JJAA O=C(c1ccc(OCCN2CCC(C(F)(F)F)CC2)cc1)N1CCN(c2ccccc2Cl)CC1 263640085 WYXWLOARHQJQLY-UHFFFAOYSA-N 495.973 4.956 0 50 JJAA COc1ccc(CN(c2ncc(F)s2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1 1384882281 RERLOQDFASKPNB-UHFFFAOYSA-N 478.901 4.627 0 50 JJAA O=C(N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1cc2ccc(Br)c(F)c2[nH]1 2325869341 JWIQAKQXXRGKOY-FQEVSTJZSA-N 458.331 4.553 0 50 JJAA Cc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1C 660950 NXASTCZPUZGGLF-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1193799 UXWRDDUOORUJAM-KRWDZBQOSA-N 458.798 4.610 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 1198271 GIZJMAQWGAACRC-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1202536 MFQLOUJSSJLJBD-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CCOc1ccccc1C(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1-c1ccccc1 2848095 YNZPQUZXWHOJEY-UHFFFAOYSA-N 462.527 4.631 0 50 JJAA COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 2881535 HWSYDYYLWLVYIW-UHFFFAOYSA-N 455.514 4.656 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCc5ccccc5C4)cc3N2)cc1OC 2883142 WUVWDMCGCDEYFM-GCJKJVERSA-N 486.494 4.759 0 50 JJAA O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NC1CCCCC1 2967656 HJOAABQJHJSFSN-JOCHJYFZSA-N 478.593 4.947 0 50 JJAA CN1CCN(c2nc(-c3ccsc3)ccc2C(=O)N2CCC[C@H](c3ccccc3)CC2)CC1 11788573 CBNBBIAWDUMRLT-QFIPXVFZSA-N 460.647 4.972 0 50 JJAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 13958088 RPPXQYIHOBXWCE-ZQRGREQUSA-N 464.639 4.532 0 50 JJAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CCC(C)C 14747410 KJVHNPIXYWFALL-INIZCTEOSA-N 470.570 4.676 0 50 JJAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N(C)S(=O)(=O)c1ccc(F)cc1 16400713 RSRCDYPWTAUZPN-UHFFFAOYSA-N 482.986 4.722 0 50 JJAA Sc1nnc(CSCc2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2 20457949 LWZKIMXYRNDKBF-UHFFFAOYSA-N 450.383 4.523 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(O)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 138612164 LTZLHLVQLXADCU-PCCBWWKXSA-N 455.297 4.750 0 50 JJAA C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccccc1SCC(=O)N1[C@H](C)CCC[C@H]1C 239306011 GHVWGLYBVDGBEA-IYWMVGAKSA-N 460.640 4.515 0 50 JJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc(OC)c1O 409414577 XJZJFSHVDSOXRW-QFIPXVFZSA-N 461.518 4.795 0 50 JJAA c1ccc2[nH]c([C@H]3CCCN(c4ccnc(N5CCC[C@@H](c6nc7ccccc7[nH]6)C5)n4)C3)nc2c1 1336656227 URWYWJUDIQBQPB-VQTJNVASSA-N 478.604 4.997 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCc2ccncc2)cc1F 1775965091 CJBNESORPSHWSQ-YADHBBJMSA-N 456.521 4.892 0 50 JJAA CC(C)c1n[nH]c(CN2CCc3ccccc3[C@H]2CNC(=O)Cc2cccc3ccccc23)n1 1776003391 MTKCAHMGHDFOEC-RUZDIDTESA-N 453.590 4.540 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)N[C@@H]3CCCC[C@H]3Cc3ccccc3)CC2)cc1F 1875342481 UBJIYYFPWHGNTL-AZGAKELHSA-N 465.613 4.973 0 50 JJAA C[C@@H](c1ccc(F)cc1)N1CC[C@@H](NC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 1875351766 HVLZBFDCQUXXLP-RXFWQSSRSA-N 497.574 4.840 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccc2c(c1)OCCO2 628712 AFMLQANLJAKVPN-UHFFFAOYSA-N 476.579 4.682 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 854525 DPIQZVCZFDSXMY-UHFFFAOYSA-N 456.589 4.560 0 50 JJAA CSc1ccc(Cl)c(C(=O)NC(=S)Nc2ccccc2I)c1 1003304 QYTQXTLFPMHOHN-UHFFFAOYSA-N 462.765 4.793 0 50 JJAA O=C(NC(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1157916 CXKFYKKECFDEET-AREMUKBSSA-N 460.533 4.800 0 50 JJAA O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1cccc(C(F)(F)F)c1 1193577 OEOYOYRPLDFGJS-UHFFFAOYSA-N 480.475 4.673 0 50 JJAA Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 2366640 HEKUXQFNPLXUAD-UHFFFAOYSA-N 451.939 4.835 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3)NCc1ccccc1 2836357 QRBWBCZGNPGRDK-UHFFFAOYSA-N 479.602 4.874 0 50 JJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(C)Cc1cn(CC)nc1C 2853211 HKMMRYDRBZTEKR-UHFFFAOYSA-N 456.637 4.869 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)n1 9130431 LFRFPGSZJVTOHS-HKUYNNGSSA-N 470.455 4.942 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccn2-c2ccccn2)n1C[C@H]1CCCO1 12165336 FOVCPJFBVVBREZ-XMMPIXPASA-N 488.661 4.876 0 50 JJAA Cc1ccc([C@@H]2Cc3c(C(=O)N(C)Cc4cnn(C)c4)c(=O)cc(C)n3-c3ccccc3S2)s1 12198770 JRCFDBCJJACEEJ-DEOSSOPVSA-N 490.654 4.911 0 50 JJAA CC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CNCc2cccc(C(F)(F)F)c2)CC1 12279363 ODUVLLGEZFQLBN-UHFFFAOYSA-N 476.930 4.865 0 50 JJAA Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n(-c3cc(Cl)c(N)c(Cl)c3)cc2n(C)c1=O 12428150 UCLRUMBBXLLKNO-UHFFFAOYSA-N 484.170 4.891 0 50 JJAA CC(C)Cn1c(CNC(=O)c2ccccc2-n2cccn2)nnc1SCc1ccccc1Cl 15069779 OOFJAWBDGWVLCV-UHFFFAOYSA-N 481.025 4.996 0 50 JJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(OC)cc2)cc1 16447766 VUKYUOFWUXWIGX-RUZDIDTESA-N 487.556 4.769 0 50 JJAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(CC(C)C)cc1 20603872 KDSKHZRWQAUDIE-UHFFFAOYSA-N 485.650 4.552 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685950002 YJNNGJBCOWKWCQ-GOSISDBHSA-N 480.561 4.722 0 50 JJAA O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)C(=O)Nc1cccc(CN2CCCC2)c1 1875257035 GJENUWXWKSZFML-YMDIGOJVSA-N 465.597 4.634 0 50 JJAA CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)N1CCC(OC)(c2nc(C4CC4)no2)CC1)OCC3 1875333980 SLAGWRWUAYTZQH-HHHXNRCGSA-N 492.620 4.723 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C(F)(F)c2cccc3ccccc23)CC1 2325823544 WOJDHZPHWYPHOP-UHFFFAOYSA-N 452.457 4.538 0 50 JJAA Cc1cccc([C@@H](CN(C)C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)c1 2325861998 FTKKPNUFHLOEPY-MUUNZHRXSA-N 490.611 4.883 0 50 JJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC(C)=NC2=N3)cc1 638084 VOXLWZDTUPMREE-CLJLJLNGSA-N 452.514 4.898 0 50 JJAA C[C@@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 1078805 KCEIHGNNOUCTTJ-FYSMJZIKSA-N 450.332 4.703 0 50 JJAA CCOc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1145923 KPBSOUYMFWBARJ-UHFFFAOYSA-N 458.967 4.957 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)cc(C(=O)OC)c1 2743123 VYDUUZYUVNSREU-UHFFFAOYSA-N 457.866 4.646 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccccc1C 2829384 WNOLWLTWWGMDJH-UHFFFAOYSA-N 492.386 4.917 0 50 JJAA Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C)cc3Br)C(C)C)n2)cc1 2861027 JQQIQUWMJWJDLB-UHFFFAOYSA-N 458.356 4.932 0 50 JJAA Cc1ccc(SCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 2871194 NROBGDKYTMVEGK-UHFFFAOYSA-N 481.854 4.630 0 50 JJAA Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N[C@@H](C)c4ccccc4)c(=O)c32)c1 8611100 TZOKZJATHUMRAG-NRFANRHFSA-N 464.569 4.894 0 50 JJAA COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NCc4cccs4)cc3c2)CC1 12155368 LTOZGMAPWWJPNK-UHFFFAOYSA-N 476.598 4.917 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3cccc(C)c3)cnc21 14537283 WBVTXNCKHDOEHD-UHFFFAOYSA-N 486.572 4.571 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCCCC3)cnc2n1Cc1ccccc1 14740494 GZPYYYOPBRVXSC-QFIPXVFZSA-N 476.577 4.733 0 50 JJAA COc1cc2cc(CN(C)Cc3c(C)n[nH]c3C)c(=O)n(CC3CCCCC3)c2cc1OC 14979325 AFPYKTUECVXUIE-UHFFFAOYSA-N 452.599 4.571 0 50 JJAA O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Br)cc1 15307350 XWEUSHZGWNGWNY-SFHVURJKSA-N 470.392 4.570 0 50 JJAA O[C@@H](CNc1ccc(Cl)cc1)COc1ccc(OC[C@H](O)CNc2ccc(Cl)cc2)cc1 18284336 RYWBYGIRPWLDKS-SZPZYZBQSA-N 477.388 4.697 0 50 JJAA CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 19892054 AXUUHIMZRUEWRE-FGCOXFRFSA-N 468.594 4.602 0 50 JJAA CCNC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccc2ccccc2c1 32560951 JXOGDNINYNDFPY-RPWUZVMVSA-N 455.524 4.727 0 50 JJAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229973065 PWHWIYMQADEYQQ-YTFSRNRJSA-N 493.357 4.899 0 50 JJAA CNS(=O)(=O)N(Cc1cc(Cl)cc(Cl)c1)Cc1ncc(C(F)(F)F)cc1Cl 263639919 OIKXOOKRVLBWKG-UHFFFAOYSA-N 462.708 4.527 0 50 JJAA O=C(NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1)C1CCCCC1 299786885 RHFXFRLPWRYBJG-UHFFFAOYSA-N 481.588 4.671 0 50 JJAA CSCC[C@@H](NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2[nH]1 334162403 SQTVCXVLMZQIKW-YADHBBJMSA-N 450.608 4.544 0 50 JJAA CC(C)(C)OC(=O)N1CC(N(CC2(C(=O)O)CC2)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685949801 UKHZOXXKNLQVET-UHFFFAOYSA-N 492.572 4.722 0 50 JJAA c1ccc2[nH]c([C@H]3CCCN(c4nccc(N5CCC[C@@H](c6nc7ccccc7[nH]6)C5)n4)C3)nc2c1 1336656221 URWYWJUDIQBQPB-UXHICEINSA-N 478.604 4.997 0 50 JJAA CC(C)(C)OC(=O)N1CCC2(CC1)CC(NCc1sc(N3CCOCC3)nc1-c1ccccc1)C2 1875352217 XOXBSVBTUDRSLT-UHFFFAOYSA-N 498.693 4.916 0 50 JJAA CCn1ncc(CN(C)C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1C 654423 YMRCNAMJTWCFRZ-UHFFFAOYSA-N 482.919 4.927 0 50 JJAA C[C@@H]1CN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1 1052947 PYNOWBFWOQHBEL-ZIAGYGMSSA-N 450.919 4.581 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(Br)cc2)cc1 1112304 QLUVBZDMUULSOD-UHFFFAOYSA-N 491.382 4.726 0 50 JJAA O=C(c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCCc2ccccc21 1162416 RSALAYKSRHYXMJ-UHFFFAOYSA-N 471.376 4.843 0 50 JJAA O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 2586496 OTUGFQJKHYHWNK-UHFFFAOYSA-N 488.660 4.647 0 50 JJAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2 2704770 OUOPTEHBQFKGCZ-JOCHJYFZSA-N 461.857 4.626 0 50 JJAA Cc1nn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c(C)c1Cl 2800299 SIXUSYQOIKAMQZ-UHFFFAOYSA-N 454.925 4.645 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2954758 QPOVAMRLZNBONZ-UHFFFAOYSA-N 477.369 4.762 0 50 JJAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2Cl)CC1 9355124 PWGQLUFIGQJMPN-UHFFFAOYSA-N 494.817 4.569 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1ccc(CC(C)C)cc1)CC2 11815651 KXCNRRDERVZVKS-IZLXSDGUSA-N 497.639 4.954 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@H](C)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 11982970 VWVDGPSDKWIKMX-NYHFZMIOSA-N 488.531 4.665 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)(Cc2ccccc2)N1 12149215 HOSMHEWRKOMBCF-WJOKGBTCSA-N 496.651 4.833 0 50 JJAA CCCc1nc2cccnc2n1C1CCN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)CC1 12151347 PYVWQPIUWBZOKX-UHFFFAOYSA-N 456.594 4.723 0 50 JJAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12247149 BEIYPHIYZFUOIH-HSZRJFAPSA-N 478.637 4.539 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](C(=O)CCc3ccccc3)C2)(Cc2ccc(Cl)cc2)N1 12470865 SJSUQOVHRDWXOG-QDPGVEIFSA-N 481.036 4.752 0 50 JJAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)c3ccccc3F)cc12 14989105 JUAFVQRSPUMNOM-UHFFFAOYSA-N 463.509 4.893 0 50 JJAA COc1cc(OC)c(OC)cc1CN1CCC[C@@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 20908502 IOXQJHWMMROOTK-LJQANCHMSA-N 451.542 4.997 0 50 JJAA Oc1c([C@@H](c2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22795378 ARQXLAGWDBTLAX-JOCHJYFZSA-N 489.576 4.803 0 50 JJAA COc1ccc(-c2n[nH]cc2CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)cc1 55183097 KRLZCKIOQFQOII-SANMLTNESA-N 455.558 4.756 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 100769573 LVWVFTBNTRKKTK-YXXDYIONSA-N 468.903 4.887 0 50 JJAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@H]1CCCN(CCc2ccccc2)C1 299766516 JMOBASJMPCGTLB-DICHSLLOSA-N 497.683 4.882 0 50 JJAA C[C@H](CCC(=O)N1CCSCC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525586 LINONZLSGKAWTD-FRBPTRMNSA-N 477.755 4.969 0 50 JJAA C[C@H](Cc1c[nH]c2ccc(F)cc12)NC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)cc2)c1 2325879282 PGWKKMXQKRNGKK-OAHLLOKOSA-N 452.917 4.923 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CC[C@@H](C)C2 643633 DAUQWYHLVQOWMC-GFCCVEGCSA-N 452.370 4.830 0 50 JJAA CCOc1ccc([C@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)cc1OCC 683724 OSRNBBNQFYOTPF-HSZRJFAPSA-N 466.563 4.892 0 50 JJAA O=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc(F)c1 1075068 WOPVKJDTYLIJGY-UHFFFAOYSA-N 495.967 4.721 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 1151979 KLMDDXSJLGAWPQ-UHFFFAOYSA-N 477.586 4.674 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 1217279 QUALFSZJBIHUOT-UHFFFAOYSA-N 451.939 4.599 0 50 JJAA C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C 2840998 RKFWMUIQGBFUNJ-NSHDSACASA-N 498.823 4.997 0 50 JJAA COc1ccccc1C(=O)Nc1nnc(CSCc2cccc(Br)c2)s1 2844587 OLUBPFHWVYHKDY-UHFFFAOYSA-N 450.383 4.995 0 50 JJAA COc1ccccc1NC(=S)N[C@@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 2905344 DUDKLKJNFQZKBM-FMQWLBJXSA-N 458.798 4.508 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3619298 HXJUKYAEUPKAJC-ITYLOYPMSA-N 453.542 4.615 0 50 JJAA biogenic COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1 9290399 CCPYBGOSGAYKIF-UHFFFAOYSA-N 461.927 4.802 0 50 JJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)COc2ccccc2Cl)CC1 12040461 GMLFUSATVRZMRR-QFIPXVFZSA-N 478.967 4.715 0 50 JJAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4c(C)noc4C)c(C)o3)c2)cc1 12456525 IKTBMFXQFFPMDQ-UHFFFAOYSA-N 474.517 4.511 0 50 JJAA CC(C)(C)CN1CCC(O)(c2ccc3oc(C(=O)NCCc4ccccc4F)cc3c2)CC1 14965844 HBPXIQSHLVJJFI-UHFFFAOYSA-N 452.570 4.874 0 50 JJAA O=C(O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1N1CCCCC1 15799868 FJTHBENQDDYUPG-ATEVHTGXSA-N 478.548 4.772 0 50 JJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1OC 16156233 MRDRPPCTCRIOEZ-UHFFFAOYSA-N 474.966 4.576 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1OC 16188733 DGADUBLOBXCGFQ-UHFFFAOYSA-N 494.491 4.800 0 50 JJAA CO[C@@]1(C)O[C@]2(C)CO[C@H](c3ccccc3)O[C@@]2(C)[C@](C)(O)[C@]1(C)O[C@]1(C)OC[C@H](C)[C@H](C)[C@H]1C 257346841 BHHCZUBJUMCTLK-RUUWBPPJSA-N 492.653 4.823 0 50 JJAA O=C(N[C@@H]1CCOc2ccc(-c3ccccc3)cc21)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 1875252354 YQSHYHKPPBXJJI-ATIYNZHBSA-N 480.568 4.722 0 50 JJAA CCC(C)(C)N1CCN(c2cc(C(=O)N3CCC4(CCN(Cc5ccccc5)C4)CC3)ccn2)CC1 1875360479 AYLMXRXAPJMLGB-UHFFFAOYSA-N 489.708 4.521 0 50 JJAA COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc(C)c1C 710270 KXQMCEUATLEIRD-ZDUSSCGKSA-N 458.483 4.612 0 50 JJAA aggregator CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1130668 CZUFXPOKRHFUFK-UHFFFAOYSA-N 458.543 4.842 0 50 JJAA COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1177644 ZFEYYRZJZDRHCS-OAQYLSRUSA-N 497.334 4.626 0 50 JJAA O=C(N[C@@H](SC1=NCCS1)C(Cl)(Cl)Cl)c1ccc(I)cc1 1187850 PKIQVSODHWESFA-JTQLQIEISA-N 495.622 4.553 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 2984234 TTWCFXZCJLSMOP-AWEZNQCLSA-N 486.590 4.741 0 50 JJAA COc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2995002 SDXYJICUVPAZAM-UHFFFAOYSA-N 457.832 4.902 0 50 JJAA CC1CCN(CN2C(=O)[C@]3(SCC(=O)N3c3ccc4ccccc4c3)c3ccccc32)CC1 2999341 NUWZKTJSJVFXOF-HHHXNRCGSA-N 457.599 4.809 0 50 JJAA COC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(Cl)c3)oc1C)C(=O)[C@@H]1CCCN21 4056836 PHVNNHBJHLPOII-FQEVSTJZSA-N 451.910 4.606 0 50 JJAA C[C@H](C(=O)NCCSC1CCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9191316 GTJBYBGGKQMDQC-LJQANCHMSA-N 476.664 4.816 0 50 JJAA COc1cc(Cl)c(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1OC 12042482 JCFNZRFRUDXPHJ-SFHVURJKSA-N 477.074 4.715 0 50 JJAA COc1ccc(CCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1OC 12197230 INGBPSIADMJKRP-NRFANRHFSA-N 451.542 4.791 0 50 JJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@H](COc4ccc(OC)cc4)C3)c(C)o2)cc1 12590909 NMROXKAOMXHLLK-IBGZPJMESA-N 450.535 4.736 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2Oc2ccccc2)c1 16003695 ZSTQBEVUJOQXMA-UHFFFAOYSA-N 454.548 4.770 0 50 JJAA CCOC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 16447510 IEDHOGRNKSZHER-SFHVURJKSA-N 495.572 4.767 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 16691645 RZPLBJGKCHCZCT-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA Cc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(=O)n3n2)cc1 19800499 OYDTYEFDZHAWCK-HZHRSRAPSA-N 479.540 4.666 0 50 JJAA Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C 101329038 ZKRWPAYTJMRKLJ-VFNWGFHPSA-N 481.519 4.692 0 50 JJAA N=C(S[C@H]1CC(=O)N(c2ccccc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 137361332 FCKDOLXMJLQTML-PKTZIBPZSA-N 454.555 4.838 0 50 JJAA CSc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c1 169758828 INMAZUCTYZKPFS-QHCPKHFHSA-N 494.592 4.507 0 50 JJAA O=C(Nc1ccc(F)cc1)[C@H]1CCc2ccccc2N1C(=O)c1nc(C2CC2)n(-c2ccccc2)n1 1321437315 HTXKLGOBDJNJRA-XMMPIXPASA-N 481.531 4.884 0 50 JJAA COC(=O)c1ncoc1[C@@H]1CCCN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C1 1875343843 WLAIAXYCYGNCGR-QGZVFWFLSA-N 456.583 4.841 0 50 JJAA O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 661456 GHFVVPFCTSXPNX-UHFFFAOYSA-N 492.222 4.795 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cc(OC(C)=O)ccc1Cl)N(C(C)=O)c1ccccc1-2 683727 YALZTANLYRODQL-OAQYLSRUSA-N 470.938 4.673 0 50 JJAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 825772 PHQVMJJWECYWKB-KWMZMRFFSA-N 459.929 4.510 0 50 JJAA Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 1066458 GYXIBNOZEYTLOF-UHFFFAOYSA-N 469.994 4.690 0 50 JJAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2Cl)cc1 1080459 FQICLGMYAZMFRV-RPBOFIJWSA-N 467.949 4.939 0 50 JJAA O=C(/C=C/c1ccccc1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl 1099756 FFRNRGCLQSQHGC-CCEZHUSRSA-N 466.946 4.552 0 50 JJAA biogenic,in-vitro CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 1144231 RMMIDMSXMQEMSQ-UHFFFAOYSA-N 481.350 4.908 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccc(I)c1 1161456 YHJHZXJCRUQQAJ-UJKMTWAASA-N 477.301 4.688 0 50 JJAA Cc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4ccc(F)cc4)n3C)c2)cc1 1183187 VRDIZOQJYWJGNV-UHFFFAOYSA-N 475.549 4.913 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1220330 ZWJZMYMFAJPDGI-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(SC)c1)c1ccc(C)cc1 2886317 MVOVQCZWFOXMNC-UHFFFAOYSA-N 470.616 4.868 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC[C@@H](c3ccccc3C)C2)cc2nc(-c3cccnc3)n(C)c12 11842069 TVAIHEKIHKRNNM-OAQYLSRUSA-N 497.599 4.548 0 50 JJAA C[C@@H](NC(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)c1cnc(-c2ccccc2)s1 11882471 QWHFAKVJFAQAPY-CRICUBBOSA-N 451.567 4.798 0 50 JJAA Cc1c(Cl)cccc1S(=O)(=O)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 12247206 SSMIXVCDEQBEDJ-OAQYLSRUSA-N 487.021 4.850 0 50 JJAA Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)c12 13961215 MJDBTERMHVBXCI-UHFFFAOYSA-N 459.554 4.977 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14884994 HTTLTCPRFSRDBV-FCAYZRQCSA-N 456.634 4.724 0 50 JJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)CCc1nc3ccccc3s1)CC2 14981145 SFRVMHUGNDLEND-OAQYLSRUSA-N 485.613 4.682 0 50 JJAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 16995633 XURIYAHFDFOXOJ-HNRFISLBSA-N 454.577 4.708 0 50 JJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)O[C@]4(C)[C@H](C[C@@H]5O[C@H]([C@@H]6CC[C@H](C)CO6)[C@H](C)[C@H]54)[C@@H]3CC[C@@H]2C1 257347955 ZVWYYOFKTBRFSC-ZYNKNZFFSA-N 488.665 4.921 0 50 JJAA CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1 1875350140 CBRDCIUMCXXCRV-UHFFFAOYSA-N 483.450 4.555 0 50 JJAA Cc1c(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)cc2)c(=O)n(-c2ccccc2)n1C 1088135 HQIWDKYIRACGKI-UHFFFAOYSA-N 453.542 4.804 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C)cc2)cc1OC 1206184 GRPNHJSKOYUARK-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(NCc1cccnc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 1213878 BLGIVTFTAGIEAI-HUUCEWRRSA-N 480.288 4.631 0 50 JJAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(OC)c1 1239905 OFTKBYMQLGDCLB-UHFFFAOYSA-N 481.961 4.787 0 50 JJAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 1420874 GDYOOOJUHQYLSC-DHIUTWEWSA-N 453.897 4.839 0 50 JJAA COc1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2)cc1OC 1779639 QGTCRBWRCXMZBP-UHFFFAOYSA-N 472.541 4.735 0 50 JJAA CCOc1ccc(OCc2ccc(-c3nc4c5c(C)c(C(=O)OC)sc5ncn4n3)o2)cc1 2798956 SWMPHHHKBFEIFS-UHFFFAOYSA-N 464.503 4.672 0 50 JJAA COc1c(Br)cc(Br)cc1/C=c1\sc2nc3c(C)cc(C)cc3n2c1=O 2918847 YQHBVYRGLAHWFJ-CHHVJCJISA-N 494.208 4.607 0 50 JJAA CN(c1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 2931533 XUUBMSFXUIFJBX-UHFFFAOYSA-N 475.035 4.828 0 50 JJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3051982 HDSBMSDHFNWDPX-QGZVFWFLSA-N 460.814 4.725 0 50 JJAA COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 3150583 VXVOPTUILBSCOE-UHFFFAOYSA-N 485.363 4.945 0 50 JJAA COC(=O)c1sc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)nc1C 6428741 STSQUWYOQXESAD-UHFFFAOYSA-N 483.347 4.863 0 50 JJAA CCOc1ccc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccccc2)cc1OC 8583307 NFBGZDLUQMWGRB-HHHXNRCGSA-N 464.606 4.771 0 50 JJAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(OC)c(OC)c2)cc1 9288294 UMOMJNRQNMOFLV-VWLOTQADSA-N 470.529 4.990 0 50 JJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@H](C)O)c4)c3N2)c1 9593663 IJSUNHHCVDZIKY-QTJFZDIUSA-N 460.456 4.858 0 50 JJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CC(c2ccccc2)c2ccccc2)c1 9630994 CEURSSMWOYJKSU-UHFFFAOYSA-N 466.603 4.886 0 50 JJAA Cc1oc(-c2cccc(NS(=O)(=O)C(C)C)c2)nc1CNC(=O)C1(c2ccc(Cl)cc2)CC1 11912317 UDPZNQDAPVMVDD-UHFFFAOYSA-N 488.009 4.802 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1ccc3nsnc3c1)CC2 12099283 LKYIHTZNQTZDFG-RPBOFIJWSA-N 488.613 4.708 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)cc2ncn(CCc3ccccc3)c12 14995919 VYVYQRPKMRLVRB-FPCVHMJOSA-N 486.616 4.515 0 50 JJAA O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 18210035 PEELRISEZIZPNW-XIKOKIGWSA-N 480.830 4.883 0 50 JJAA aggregator O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1 19894458 FDLDGXAGYAXJEC-UHFFFAOYSA-N 483.469 4.512 0 50 JJAA COc1cccc(C[C@@]2(C3CCN(CC(c4ccccc4)c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 20600756 UWSUZVNZYAMBMY-HKBQPEDESA-N 497.639 4.702 0 50 JJAA CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 21981239 ZMOPTLXEYOVARP-UHFFFAOYSA-N 463.021 4.746 0 50 JJAA in-vitro Cc1cccc(-c2cc(NC(=O)CCc3nc(-c4ccccn4)no3)n(Cc3ccccc3)n2)c1 195560870 YFPBSKQTFCDLQO-UHFFFAOYSA-N 464.529 4.923 0 50 JJAA Cc1c(Br)ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 239433327 XNENVHSWHNBSLW-VFNZAUBDSA-N 495.417 4.647 0 50 JJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCCC[C@H]1c1nc2ccccc2n1C 253412075 PUABUHCDJLBBFH-QFIPXVFZSA-N 459.546 4.683 0 50 JJAA biogenic COCO[C@]12C=C([C@@]3(O)C[C@H]4CC[C@@]3(/C=C/Oc3ccc(OC)cc3)C4(C)C)CC[C@@H]1OC2 257355922 DODJAPNCWWIEPU-ZQXZARNWSA-N 456.579 4.623 0 50 JJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc21 263585439 INHVZEBSYXUYMB-QHCPKHFHSA-N 472.589 4.680 0 50 JJAA biogenic O=C1OC2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CN1C(=O)c1c(F)cccc1F 263640115 YFABGIRJLHACIV-UHFFFAOYSA-N 475.801 4.664 0 50 JJAA O=C(Nc1cccc(Cn2cccnc2=O)c1)N[C@H]1CCCc2nc(-c3ccc(F)cc3)sc21 2325721029 KGALYKZRRNGHLG-NRFANRHFSA-N 475.549 4.753 0 50 JJAA CC(C)(C)c1nc2ccc(S(=O)(=O)NC[C@@H](Cc3cccc4ccccc34)C(=O)O)cc2s1 2325877497 SGRVZNZGXZUOFW-GOSISDBHSA-N 482.627 4.969 0 50 JJAA Nc1cc(=O)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1-c1ccccc1 917846 VYPFVJRUHHPXRL-UHFFFAOYSA-N 458.568 4.736 0 50 JJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)ccc1Br 1053248 SYLMHPVFVJCMHT-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1OCc1ccccc1 1143714 FLFNGBPHASDKEI-UHFFFAOYSA-N 499.563 4.987 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2cccnc2)cc1 1293678 UZLWLQKXCLGLEN-UHFFFAOYSA-N 463.538 4.906 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccccc2F)c1C 2758310 STPCKLMJGHRVEX-UHFFFAOYSA-N 456.495 4.886 0 50 JJAA CC(=O)Nc1cccc(NC(=O)CSc2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c1 8589593 JUMMOMBLWATSFP-UHFFFAOYSA-N 480.634 4.976 0 50 JJAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N[C@@H](C)c3ccccc3Cl)c21 12151913 LDRYVHSSXSENGV-INIZCTEOSA-N 491.979 4.848 0 50 JJAA CC(C)c1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1 12154532 YLSISGQTSFMCSK-UHFFFAOYSA-N 459.615 4.990 0 50 JJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2ccc(F)cc2F)CC1 12167812 WCSYFJXRRWPCLP-CCWPHWCFSA-N 476.514 4.975 0 50 JJAA COc1cccc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1OC 12218977 VLEJJERBNMQAKY-MRXNPFEDSA-N 455.507 4.508 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2ccc(Oc3ccccc3)cc2)cc1 16309570 HCSRNHYJZDKPMB-UHFFFAOYSA-N 464.587 4.995 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccc(Cl)cc1 16399474 WDDUSQBWFMBFKU-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(I)c1 19913028 UJZWTUOUOXGMCF-AWEZNQCLSA-N 469.537 4.829 0 50 JJAA C[C@@H](C(=O)Nc1ccc(Br)cc1)n1ccc(C(=O)Nc2ccc(Br)cc2)n1 20617527 CHRVTTJXRLCXGL-LBPRGKRZSA-N 492.171 4.860 0 50 JJAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1ccc(Cl)cc1 32547732 UPAILXVEQUHWJS-SVBPBHIXSA-N 478.036 4.502 0 50 JJAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1c(O)c2cccc3c2n(c1=O)CCC3 100662865 ZEQNJNGSPYVWSJ-UHFFFAOYSA-N 461.587 4.830 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239248131 YCWMJWRTMNGVAJ-YPKJATJDSA-N 496.346 4.591 0 50 JJAA O=C1C[C@@H](c2nc(-c3ccc(CN4CCOCC4)cc3)no2)CN1c1ccc2c(c1)Cc1ccccc1-2 904517397 YVDULCLUZCRCBG-XMMPIXPASA-N 492.579 4.661 0 50 JJAA Cc1ccc(I)cc1NC(=O)CNC(=O)c1sc2ccccc2c1Cl 1875333706 IVLHRPQGCFPEOS-UHFFFAOYSA-N 484.746 4.836 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 915392 KEOPAEKYZBRIMR-UHFFFAOYSA-N 460.559 4.976 0 50 JJAA COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1OC 1067056 WLMWCOONSWSTJV-UHFFFAOYSA-N 472.526 4.745 0 50 JJAA Cc1cc(C(F)(F)F)nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731132 XQKOKUJVOKRIRR-UHFFFAOYSA-N 467.908 4.946 0 50 JJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccnn4CC)cc3n2)s1 2793519 OUFNYBNRNOAZRJ-UHFFFAOYSA-N 462.501 4.528 0 50 JJAA O=S(=O)(c1ccc2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2c1)N1CCCCCC1 3640349 QIRGZGJGLFELRZ-UHFFFAOYSA-N 490.647 4.715 0 50 JJAA COc1cccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)c1 8744322 YIROTRHRIJXJOP-JXMROGBWSA-N 481.293 4.564 0 50 JJAA COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1 9088540 RZEZXDASUDZVHV-UHFFFAOYSA-N 468.482 4.549 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(C(=O)c1cn3cc(Cl)ccc3n1)CC2 11839633 BWRXDGBDWROGIO-SFHVURJKSA-N 490.913 4.565 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3ccccc3c1)CC2 14532034 NGCBLFAVDOELTQ-UHFFFAOYSA-N 456.590 4.690 0 50 JJAA CCCc1cc(C(=O)NCc2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(C(=O)OC)c2)no1 15008054 DBSLZYNRIQORNI-UHFFFAOYSA-N 489.450 4.615 0 50 JJAA O=C([C@@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)N1CCCCC1 18090176 IEJKRCHERHKONA-YRTLPSOASA-N 490.603 4.502 0 50 JJAA COc1cc2c(cc1S(=O)(=O)N1CCCCC1)[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1CC2 71770690 YBIHBICYKLKRDV-IASQOJPJSA-N 475.651 4.658 0 50 JJAA O=C1c2ccccc2C(=O)N1c1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccccc1)N2 100906447 PMWXFZGUERBJSN-OAQYLSRUSA-N 453.889 4.788 0 50 JJAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1O[C@H](C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238881915 BLKPFCUMGVQKSL-DBXWQHBBSA-N 477.557 4.797 0 50 JJAA COc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239231157 VAYHBOPVYGARIY-BVPHUKPHSA-N 497.378 4.659 0 50 JJAA Cc1c(Cl)cccc1N(C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1nc2ccccc2s1 242048095 VSRZYSPFVQXRGE-ZYNNUQKQSA-N 477.973 4.730 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 831563 LXKQNLFUZMNROG-UHFFFAOYSA-N 456.495 4.886 0 50 JJAA O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1)NC[C@@H]1CCCO1 1104219 RHRLJBVMQFLFLG-IBGZPJMESA-N 495.601 4.641 0 50 JJAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1147485 BXGXOOPZFKCTPR-UHFFFAOYSA-N 486.977 4.577 0 50 JJAA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc1)C2=O 1185195 DZZKKKURLBPYBF-UHFFFAOYSA-N 455.253 4.745 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3C(=O)Oc4ccc(Br)cc4[C@H]3C3(CCCC3)C2=O)cc1 2864520 HYEQEJPIQSBNNK-RTBURBONSA-N 454.320 4.510 0 50 JJAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 2983346 AYAKPRNJHVSWJC-SNVBAGLBSA-N 461.640 4.594 0 50 JJAA Cc1ccc(C2=N/C(=C/c3ccccc3OS(=O)(=O)c3ccc(Cl)cc3)C(=O)O2)cc1 2987615 VKLUQEBWOVFRLW-XSFVSMFZSA-N 453.903 4.761 0 50 JJAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3)cc12 4198939 IQJBHGOYPVRDON-UHFFFAOYSA-N 452.463 4.514 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1Br 6297083 KFZCQXTVVIURMQ-UHFFFAOYSA-N 462.413 4.570 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)(Cc2ccsc2)N1 12098441 VNLKQLQBTPYCLR-WUFINQPMSA-N 479.690 4.624 0 50 JJAA CN(C)CC(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 12134992 WJJKXISGECUKIJ-LJAQVGFWSA-N 483.656 4.837 0 50 JJAA O=C(C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1 12245999 GDRWBBOZEKYLJB-DGUDUIIESA-N 457.014 4.708 0 50 JJAA Cc1cc(C(=O)Nc2ccc(N3CCCCC3)c3nonc23)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641292 JWUHGQOOZHMQRE-UHFFFAOYSA-N 498.499 4.706 0 50 JJAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)COC)c(C(=O)OC)n3CCC(C)C)cc1 14740352 PGDRNKCGJWEFHX-UHFFFAOYSA-N 466.582 4.628 0 50 JJAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 15007710 PJVGCEVLLMEIPK-UHFFFAOYSA-N 477.948 4.580 0 50 JJAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)c1 16474600 LOCSKYCLKGDQAJ-UHFFFAOYSA-N 472.950 4.781 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101523581 DLAJWQKQRQXWDD-MESUCIAJSA-N 465.549 4.901 0 50 JJAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CC[C@@](O)(c2cccc(F)c2)C1 2325871686 VEXQUARMYMWABX-GCIMQLSOSA-N 486.587 4.872 0 50 JJAA CC(=O)N(C)c1ccc(S(=O)(=O)N[C@@H](c2ccc(Cl)cc2)c2cccc(F)c2F)cc1 2325876959 FUXCLYAPXDWOEB-QFIPXVFZSA-N 464.921 4.669 0 50 JJAA CCOc1ccc(CCCC(=O)N2CCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc1C 2356161393 UDVKZOBYXHKRAJ-SANMLTNESA-N 479.665 4.566 0 50 JJAA CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)c1 1109363 MYWZIAKRPJTNCS-UHFFFAOYSA-N 470.620 4.545 0 50 JJAA COc1ccccc1NC(=O)C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccccc1Cl 1123139 FQPVRQZOLDBYQJ-NRFANRHFSA-N 479.989 4.880 0 50 JJAA COc1ccccc1NS(=O)(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1C 1196088 VDAVXJBLJZOGOG-UHFFFAOYSA-N 460.349 4.798 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br 1201829 QQACSJYQOBZDFM-UHFFFAOYSA-N 493.810 4.932 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CC12CCN(C(=O)c1sccc1Cl)CC2 12149256 UHHBDXMBWSEYDW-OAHLLOKOSA-N 456.917 4.979 0 50 JJAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)Cc1cccs1 12211894 YDWGMEKHQHPSLS-UHFFFAOYSA-N 460.559 4.537 0 50 JJAA CCC[C@]1(C2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14885951 BPGLRWXJATWHBR-LITSAYRRSA-N 475.633 4.835 0 50 JJAA CC1=CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 17987255 JNXUHUNTMSFFOZ-QZTJIDSGSA-N 454.320 4.557 0 50 JJAA COc1ccc(-n2c(S)nnc2CSCc2ccccc2Br)cc1OC 20259296 KIYXRHOTJIDASL-UHFFFAOYSA-N 452.399 4.769 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 143599516 RMYQZKPQVRPYLQ-RBZQAINGSA-N 478.932 4.717 0 50 JJAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccc(Cl)cc23)CC1 238881955 BOWVHHGIJBDGQL-IYARVYRRSA-N 462.981 4.697 0 50 JJAA COc1cccc(OC)c1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 299775785 JQBGWQWSKDOJPP-UHFFFAOYSA-N 489.616 4.537 0 50 JJAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCC1=CC[C@H]3C[C@@H]1C3(C)C)C2 299797624 OJPHODLARXIJIK-BQFCYCMXSA-N 467.591 4.541 0 50 JJAA COc1ccc([C@H](CC(=O)NCCc2nc3ccc(F)cc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111384 RYJWIOKCZIDEAW-QFIPXVFZSA-N 484.531 4.845 0 50 JJAA Cc1nn(Cc2ccccc2)c2ncc(NC(=O)[C@@H]3CSCN3C(=O)c3ccc(Cl)cc3)cc12 1875255520 RSCGJPRDYBLJFD-QFIPXVFZSA-N 492.004 4.595 0 50 JJAA O=C(N[C@@H](c1ccc(OCc2ccccc2)cc1)c1nn[nH]n1)c1ncoc1-c1ccccc1Cl 2325852576 LIYFLCGHAMRDLW-NRFANRHFSA-N 486.919 4.607 0 50 JJAA O=C(O)CSc1nnc(COc2cccc3cccnc23)n1-c1cccc(C(F)(F)F)c1 938826 HVXDOBVSEYXLBV-UHFFFAOYSA-N 460.437 4.590 0 50 JJAA COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1C 1133520 BPKAIDOAJPDWJW-UHFFFAOYSA-N 456.549 4.968 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2OC)sc(C(=O)Nc2ccccc2)c1C 1151913 MEPACFQXYOZGNM-MRXNPFEDSA-N 482.558 4.900 0 50 JJAA COc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1176394 HALDGWVRJCJUIE-FQEVSTJZSA-N 469.324 4.848 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1C 2843070 BVZRZNGZWLOSPO-UHFFFAOYSA-N 472.950 4.520 0 50 JJAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2861923 OUAVKJPKQWEJHB-QFIPXVFZSA-N 459.885 4.978 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CC=C(c3ccccc3)CC2)c2c(c1)ncn2CCc1ccccc1 11785069 ASHGTWCDDSMPEW-UHFFFAOYSA-N 494.595 4.793 0 50 JJAA Cc1ccsc1CN1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 11815437 NDOMIKCVPZQQKF-RUZDIDTESA-N 457.615 4.597 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2cccc(F)c2)c2ccccc2C12CCN(C(=O)C1=CCCCC1)CC2 11909197 LARAQXVFIYJSNQ-RPBOFIJWSA-N 462.565 4.686 0 50 JJAA CCOc1c(Cl)cc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 13750250 USAVGONRZXIQHK-GOSISDBHSA-N 470.418 4.784 0 50 JJAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14749709 RUUOQKALYUWFQH-TZIWHRDSSA-N 492.620 4.889 0 50 JJAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1cccnc1 16400882 JFDPPXSHNHJDAK-UHFFFAOYSA-N 459.527 4.708 0 50 JJAA O=C(c1ccc(-c2ccccc2OC(F)(F)F)cc1F)N1CCN[C@@H](c2ccc(O)cc2)C1 1875345735 HOQFZERGGNYVGK-OAQYLSRUSA-N 460.427 4.884 0 50 JJAA CCOC(=O)c1cccc(S(=O)(=O)Nc2ccccc2CN(C)C(=O)c2cc3ccccc3o2)c1 1875351197 NVOYVKPPLBLQDN-UHFFFAOYSA-N 492.553 4.683 0 50 JJAA CN(C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 1875361956 JMBBVPUQYGUMAK-HSZRJFAPSA-N 480.609 4.522 0 50 JJAA C[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 2325824081 OMTYVDSBPABLFM-DYZYQPBXSA-N 451.773 4.883 0 50 JJAA O=C(CC1=CCCCC1)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1ccc(Br)s1 2325874231 FERBADDPLGWBFG-DYESRHJHSA-N 459.409 4.913 0 50 JJAA COc1ccc(OC)c([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)c1 632244 JKZARSRSBSAWOD-LOSJGSFVSA-N 456.477 4.647 0 50 JJAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCCC1 675038 YXOWXIOOCNMYTR-JKSUJKDBSA-N 457.294 4.932 0 50 JJAA COc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1119134 VPGRZYCOLYRZJY-UHFFFAOYSA-N 451.939 4.722 0 50 JJAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 1142540 IOIDOHGMMVYQBQ-UHFFFAOYSA-N 451.379 4.935 0 50 JJAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(CC)CC)c1C 1200215 CTQYOSVMYMBINZ-UHFFFAOYSA-N 469.563 4.931 0 50 JJAA CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)NC1=S 9295979 NZIXUUIZIARFPQ-PXNMLYILSA-N 481.799 4.768 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H](c3ccccc3C)C2)cc2nc(-c3cccnc3)n(C)c12 11842071 TVAIHEKIHKRNNM-NRFANRHFSA-N 497.599 4.548 0 50 JJAA COC(=O)c1ccc(CN2CC[C@H](N(C)CCC34CC5CC(CC(C5)C3)C4)CCC2=O)cc1 12128043 SFWRUYICLLASCP-NYKZCTJWSA-N 452.639 4.893 0 50 JJAA COc1ccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c2ccccc12 12213186 GPXULYVIRBOMHK-QHCPKHFHSA-N 487.604 4.608 0 50 JJAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cnn2c(C(F)F)cc(C3CC3)nc12 13958312 LMQZQESMJVQIII-UHFFFAOYSA-N 452.509 4.918 0 50 JJAA Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)c(C)cc1Cl 20344707 HNYUGFSRCSHARJ-IRXDYDNUSA-N 471.044 4.709 0 50 JJAA CN(C)Cc1ccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1 1875357700 SPQXNEFBNSHHQT-UHFFFAOYSA-N 475.437 4.535 0 50 JJAA O=C(O)[C@@H](CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl)C1CCCCC1 2325851942 NPYKOOZKTILQGU-QFBILLFUSA-N 455.382 4.984 0 50 JJAA C[C@@H](N[C@@H](CN(C)C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(Br)c1 2325861767 ZXOKZVCXWZOSQF-XIKOKIGWSA-N 459.215 4.975 0 50 JJAA COc1ccccc1COc1cccc(N2C(=O)N[C@H](Cc3cccc(Cl)c3)C2=O)c1C 2325873906 YKBJLXWHXWKRQV-HXUWFJFHSA-N 450.922 4.904 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)c(C(=O)OCC)c2C)cc1 647593 FFDLEVOKAAGVJV-UHFFFAOYSA-N 460.552 4.647 0 50 JJAA COC(=O)c1c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc(C)c1C 710271 KXQMCEUATLEIRD-CYBMUJFWSA-N 458.483 4.612 0 50 JJAA aggregator FC(F)(F)COc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCCCC2)n1 718765 UFQCBFCGWIEMPW-UHFFFAOYSA-N 453.799 4.715 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 840709 WUJMZPCPNBHUMG-UHFFFAOYSA-N 498.601 4.553 0 50 JJAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 1058915 SOOGGJUZSBSKTO-UHFFFAOYSA-N 483.036 4.972 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccc(C)cc2)cc1 1151267 YZOBCAGWEURKCH-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1OC 1158264 MDHVADVDJQKHQE-UHFFFAOYSA-N 470.875 4.867 0 50 JJAA CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)NC2=S)cc1 2168153 FHXGQLKYGFXACI-JCMHNJIXSA-N 474.538 4.625 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)sc2c1CCCC2 2253657 WXGXEKVROGOGRW-UHFFFAOYSA-N 473.576 4.593 0 50 JJAA CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2Cc1cc(C)ccc1C 2957023 SXMYACBBFZJFIE-UHFFFAOYSA-N 489.641 4.729 0 50 JJAA COc1cc(C[C@]2(CCC(=O)N3CCC(Oc4cccc(Cl)c4)CC3)CCC(=O)N2)ccc1F 11868553 KTZDVRWLYVQNHU-AREMUKBSSA-N 488.987 4.529 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC[C@@H]3CC=CCC3)cc12 14539528 FYESFMVTGUUYKI-OAQYLSRUSA-N 490.604 4.809 0 50 JJAA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)cc1OC 14886688 OLQRBYSUFSETIV-XMMPIXPASA-N 462.634 4.934 0 50 JJAA O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14975569 RDKZPVJZXKRQRN-HSZRJFAPSA-N 465.571 4.920 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)ccc2C)C4)cs1 14989055 RJQIADJAIMYKAK-KBXCAEBGSA-N 468.623 4.927 0 50 JJAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 19891702 MRCQOMUQNDZXFV-JTHBVZDNSA-N 483.538 4.810 0 50 JJAA CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1 19892137 NCBVQYPYFQXYAQ-DNQXCXABSA-N 468.594 4.602 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(F)c2)C4)cs1 20212225 KHSULEJEDUEVFC-DYVFJYSZSA-N 454.596 4.618 0 50 JJAA COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc(Br)cc1 22239199 LDIJGEJLVMWPGE-BKUYFWCQSA-N 493.382 4.807 0 50 JJAA CCc1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239184832 RBJFBZHOWJLXPD-PWCQDKJGSA-N 491.385 4.821 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239248130 YCWMJWRTMNGVAJ-JYKFVMEGSA-N 496.346 4.591 0 50 JJAA CN(Cc1nc2ccccc2s1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O 299766417 ODWHPVRARSKJBJ-HHHXNRCGSA-N 493.604 4.814 0 50 JJAA CC(C)c1n[nH]c(CN2CCc3ccccc3[C@@H]2CNC(=O)Cc2cccc3ccccc23)n1 1776003392 MTKCAHMGHDFOEC-VWLOTQADSA-N 453.590 4.540 0 50 JJAA Cc1cc(S(=O)(=O)Nc2cccc(F)c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 808535 XYJJVQOMOXRHOC-UHFFFAOYSA-N 453.944 4.730 0 50 JJAA COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 1052739 UNLXBPZUCFUUFH-UHFFFAOYSA-N 478.570 4.741 0 50 JJAA Cc1ccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3ccc(C)c(C)c3)cc2)cc1C 1206063 YBIDMRBLEMROFS-UIOOFZCWSA-N 464.606 4.624 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1cc(OC)ccc1OC 2921160 MPMCZGGJXSNUQV-UHFFFAOYSA-N 485.964 4.851 0 50 JJAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1Cl 4122807 USWJFUCTUAJNEN-UHFFFAOYSA-N 463.965 4.872 0 50 JJAA O=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)[C@@H]1COc2ccccc2O1 11786614 NBYSJBQNMPWCBM-QFIPXVFZSA-N 482.581 4.535 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC(c3ccccc3)CC2)c2c(c1)ncn2CCc1ccccc1 11912042 JPHKZIFUPUQMEV-UHFFFAOYSA-N 496.611 4.884 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccccc3)CC2)c1 12246755 OUBUDYXVHNVFHV-DEOSSOPVSA-N 464.635 4.927 0 50 JJAA O=C(c1ccc(N2CCC(NCC[C@H](c3ccccc3)c3ccco3)CC2)cc1)N1CCOCC1 12246790 IKCPIBCPIABXCI-HHHXNRCGSA-N 473.617 4.533 0 50 JJAA CCOC(=O)N1CCC(N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)CC1 14953057 LPFKPDGFWNMNQD-XMMPIXPASA-N 483.678 4.764 0 50 JJAA Cc1c(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)sc2ncnc(NCCCN3CCCC3=O)c12 14964505 VTKDQLVUVYWRLA-OALUTQOASA-N 481.666 4.536 0 50 JJAA Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 16225758 NEJOVLRMEKEECK-UHFFFAOYSA-N 451.935 4.763 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@@H](NCc1ccccc1Cl)CC3 20453301 SYFOXKOQBVPZKA-SFHVURJKSA-N 453.970 4.946 0 50 JJAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3cc(C)no3)c2n1 33269727 FLSRFWMKRDSDPL-QGZVFWFLSA-N 471.439 4.697 0 50 JJAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccc(F)cc1 36611996 ZSDSZLRPCFBSKH-OSSDZZHWSA-N 488.559 4.760 0 50 JJAA CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N4c5ccc(C)cc5C(C)=C[C@H]4[C@@H]3C2=O)cc1 248381880 VHMHDMNGCKSVOH-QORCZRPOSA-N 470.569 4.593 0 50 JJAA O=C(NCCc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 1875254143 CMDLFIMQBVQIDH-UHFFFAOYSA-N 492.523 4.910 0 50 JJAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(Cc6nc(O)c7ccccc7n6)CC5)(C4)C2)C3)cc1 1875256556 MECDWJOWOSKSIT-FKHQVGDISA-N 496.655 4.826 0 50 JJAA Cc1cccc(C)c1N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Br)CC1 1875318630 JMKWISZBMINUNQ-UHFFFAOYSA-N 478.239 4.884 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)c(Cl)c2)cc1 656008 VSKRAHHRAKZKCG-UHFFFAOYSA-N 469.006 4.737 0 50 JJAA Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F 663941 KCIRHZGMUUSXGR-UHFFFAOYSA-N 485.329 4.918 0 50 JJAA Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(C)c1Cl 702666 BQVBDGYITQWVPT-CQSZACIVSA-N 465.984 4.620 0 50 JJAA O=C(CS[C@@H]1CC(=O)N(c2cccc(Br)c2)C1=O)Nc1ccc2ccccc2c1 852378 WOCHAHVDBPMLGB-LJQANCHMSA-N 469.360 4.606 0 50 JJAA CCCNC(=O)c1cc(I)ccc1NC(=O)c1cccc2ccccc12 2840445 BHLARTZNGCQSMU-UHFFFAOYSA-N 458.299 4.837 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)sc2c1CCCC2 2877511 IKYKOPOKHYKRMG-UHFFFAOYSA-N 486.619 4.518 0 50 JJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c1 2991529 NIQIDSKTCFNDAM-UHFFFAOYSA-N 493.006 4.889 0 50 JJAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1cccc2ccccc12 3854234 LPYZBUDIZMPAKC-WQRHYEAKSA-N 483.343 4.969 0 50 JJAA COc1ccccc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1cccc(Cn3cccn3)c1)C2 12047623 NMJWOVZOUQEGOF-UHFFFAOYSA-N 469.541 4.650 0 50 JJAA COc1ccc(CCNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1OC 19743881 XFBIRGQAJLGFSB-MHZLTWQESA-N 478.564 4.528 0 50 JJAA CCCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1csc(C)c1 20562955 OAJPQTWNSFVYLM-UHFFFAOYSA-N 464.638 4.866 0 50 JJAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606169 LQGPELKADPTAEZ-BLLLJJGKSA-N 456.522 4.755 0 50 JJAA CCN1CCC[C@@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccsc1)C2 39358026 CBMZHJDZUYEJHJ-NTKDMRAZSA-N 479.671 4.811 0 50 JJAA COc1ccc(CCN2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1OC 239310329 IJFUQUKITZVWPS-NQPYUKKHSA-N 467.565 4.985 0 50 JJAA O=C(COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)c2ccccc2)c1)N1CCCC1 239722322 CCBVRARXEOFMKY-HSZRJFAPSA-N 459.571 4.741 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@H](C)n2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2)c1C 1875256959 WFADGSRSOORQSV-HNNXBMFYSA-N 493.541 4.593 0 50 JJAA CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2F)cc1 663995 VZRICKYQANHUDB-UHFFFAOYSA-N 465.348 4.607 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1OC 866088 JCWLWHLQMNHUDO-NQIIRXRSSA-N 474.483 4.833 0 50 JJAA CCCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4OCC)c(=O)c23)cc1 1912003 YLDQAOMYFPEYGF-UHFFFAOYSA-N 463.559 4.951 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(COc2ccc(F)cc2)o1 2763097 FSOGQUMFURNXJJ-UHFFFAOYSA-N 472.538 4.815 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 2853198 UKMDHTCKUKUYFB-UHFFFAOYSA-N 477.007 4.905 0 50 JJAA Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1C 8593460 BZNQILUGVSRIJB-UHFFFAOYSA-N 487.625 4.602 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(C(=O)Cn2nccc2C)C3)s1 11975711 SRYQOYYXQDTTPZ-QFIPXVFZSA-N 481.618 4.598 0 50 JJAA COc1cc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc1C 12037005 YOUUWMSPHDWOHK-SXOMAYOGSA-N 474.601 4.939 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3csc(C)n3)CC2)N(C)C(=O)c2ccsc2)c1 12278820 DSYJXQHCDBLXPW-QHCPKHFHSA-N 483.659 4.757 0 50 JJAA CSCC[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O 12381660 UBNDVRUDFUYIRH-YLCCHKQJSA-N 489.037 4.731 0 50 JJAA O=C(NCc1cccc(F)c1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14534739 FLWWFPYYMUZPNP-RRPNLBNLSA-N 499.630 4.750 0 50 JJAA COc1ccc(CCn2c(C)cc(=O)c(C(=O)NCC3CCCCC3)c2C2CC2)cc1OC 14986353 SLMZSSDJBLZQAG-UHFFFAOYSA-N 452.595 4.604 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc(OC)c3OC)C2)c1 170615731 ZTLNYDPBBCYNRH-XMMPIXPASA-N 496.585 4.569 0 50 JJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 245242010 WMJXQRPCJIKEFN-ZMSDIMECSA-N 495.266 4.556 0 50 JJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)c(C)c1 245310724 KEVSUFZTFXCSQQ-UARRHKHWSA-N 454.551 4.763 0 50 JJAA COc1ccc2cc1OCCCN(CCC(C)C)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857703113 UFOSPSDZTJUILR-UHFFFAOYSA-N 463.622 4.557 0 50 JJAA COc1ccc(C(=O)N[C@@H](Oc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 1050893 CVQFXHWUHKIJDU-HNNXBMFYSA-N 453.547 4.963 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(Cl)cc2)cc1OC 1076480 JWBQYQZDVFNNDD-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1104150 BYOCDTGZACMXLY-UHFFFAOYSA-N 487.792 4.747 0 50 JJAA CCc1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 1173882 WWPDRKAOCHNLMC-UHFFFAOYSA-N 452.576 4.708 0 50 JJAA COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 2068362 FGNGHAXNKDACTG-UHFFFAOYSA-N 479.916 4.724 0 50 JJAA COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 2861643 YBTUSMAEEWIFBV-UHFFFAOYSA-N 483.834 4.502 0 50 JJAA O=C(Nc1cc(Br)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2876516 JCGJWAVDKWXFPD-UHFFFAOYSA-N 467.201 4.729 0 50 JJAA CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 8830553 SLPJGDQJLTYWCI-UHFFFAOYSA-N 476.792 4.679 0 50 JJAA in-vivo COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3cccc(Cl)c3)c(N3CCOCC3)nc2c1 11909898 AXAJIUOBAQLRBA-XMMPIXPASA-N 496.007 4.555 0 50 JJAA O=C(c1[nH]nc2c1CCCC2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12242459 UHMMGISUZTYQNS-JOCHJYFZSA-N 465.619 4.793 0 50 JJAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 12247832 ILLUFDDZTZASRL-NRFANRHFSA-N 457.534 4.724 0 50 JJAA COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(OC)c1 20247543 ZNPXWPOTTZICDY-UHFFFAOYSA-N 483.615 4.654 0 50 JJAA O=C(CSCc1ccccc1)Nn1c(=S)[nH]c2sc(Cc3ccccc3)cc2c1=O 20522943 UWTKJHNLLNKFQW-UHFFFAOYSA-N 453.614 4.715 0 50 JJAA O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1)c1ccccc1 137818343 OVQNCXQGSUJJPI-OYUWMTPXSA-N 490.515 4.957 0 50 JJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)c(Br)c1 245310991 KYEUWQRVZZOKSC-LNRXMEIDSA-N 493.401 4.888 0 50 JJAA Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc4c(c3)CCCC(=O)N4)nc(O)c2c1C 483886581 NPZQGSOOERERHX-ZDUSSCGKSA-N 456.593 4.549 0 50 JJAA COc1cc(-c2[nH]c(-c3cccn3Cc3ccco3)nc2-c2oc(C)cc(=O)c2O)ccc1O 1776111243 ICHUCHOWBJKVBJ-UHFFFAOYSA-N 459.458 4.535 0 50 JJAA Cc1ccc([C@@H](CN2CCOCC2)N=c2[nH]c(-c3cccc(Cl)c3)nc3c2CCCC3)cc1 1875268872 XFGBWUXQXLAOOQ-RUZDIDTESA-N 463.025 4.892 0 50 JJAA CN(C)CCOc1ccc(CCC(=O)N2C[C@H](CCNC(=O)OC(C)(C)C)Cc3ccccc32)cc1 1875325842 VIIFOTIAXUFOIQ-HSZRJFAPSA-N 495.664 4.680 0 50 JJAA CCC[C@H](C(=O)NCCc1cnc(SC2CCCC2)nc1)n1sc2ccccc2c1=O 2325862523 XDQQQIUOLIBCLE-LJQANCHMSA-N 456.637 4.588 0 50 JJAA COC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 934308 PLPCTDSARKEXAR-UHFFFAOYSA-N 473.197 4.918 0 50 JJAA COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)Nc2ccccc21 1134881 ITYHNNRTLRFNDO-AQTBWJFISA-N 479.330 4.968 0 50 JJAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 1149493 XDWCHPIXRREKIZ-UHFFFAOYSA-N 471.387 4.903 0 50 JJAA CC(C)c1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2867007 GUKKNEPJXIZNLS-UHFFFAOYSA-N 491.539 4.869 0 50 JJAA Cc1ccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2979609 ZBZDFVDZGKMGBE-UHFFFAOYSA-N 468.644 4.548 0 50 JJAA O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2cccc(Cl)c2)CC1 8602664 KWFWCWJNKRTQII-UHFFFAOYSA-N 477.917 4.586 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccc(F)cc4F)c(C)o3)cc2)o1 12195767 QTKJIZUOUFPMIJ-UHFFFAOYSA-N 481.455 4.850 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccc(-n4cccn4)cc3)CCC(=O)N2)c2ccccc12 12198259 PACWXGBLFIEORX-PMERELPUSA-N 496.611 4.664 0 50 JJAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 12465953 JCYQSZXQSXACGG-IEBWSBKVSA-N 479.890 4.752 0 50 JJAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14536868 NEUDSXPVOSAQBA-UHFFFAOYSA-N 487.648 4.841 0 50 JJAA CCn1c(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1nn(C)cc1N 22171239 LAMGOUGGHVSZOV-UHFFFAOYSA-N 477.981 4.594 0 50 JJAA O=C1[C@H]2[C@@H](c3ccccc3F)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1C(F)(F)F 136632895 TZHBVQBOBJMIHW-PWRODBHTSA-N 456.395 4.896 0 50 JJAA Cc1ccc(C)c2c1CC[C@]13C=C[C@@]21[C@H]1C=C[C@H]3n2c(=O)n([C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331464 HFTJRLQENRWGBS-VZRSPHRRSA-N 469.629 4.922 0 50 JJAA CN(Cc1cc2c(cc1OC(F)F)OCO2)Cc1c[nH]nc1-c1ccc(Br)s1 2325824112 PNZDIBNMEQOGCQ-UHFFFAOYSA-N 472.311 4.863 0 50 JJAA COc1cc(Br)cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1OC 668301 JXUAQSOAFXLRCB-KRWDZBQOSA-N 461.341 4.543 0 50 JJAA CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2C)C3=O)cc1 1118773 PUNVFQJEXFEJEP-UHFFFAOYSA-N 477.900 4.983 0 50 JJAA O=C(Nc1ccc(I)cc1)c1cn(-c2ccccc2)nc1-c1cccnc1 1177932 OQCNHXOMBBYRNO-UHFFFAOYSA-N 466.282 4.791 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(Cl)cc2)cc1 2982715 IWOPGBLOHPSMIO-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(Br)cc2)cc1 2990899 AABCWBDGPQLFPO-UHFFFAOYSA-N 499.496 4.601 0 50 JJAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2cccs2)[C@@H]3OC)c(F)c1 11911514 UZCGBSAWPLNQJD-RPBOFIJWSA-N 480.605 4.929 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@H](C)c2nccs2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 11973487 HQKIYHKEIYSYIP-OPAMFIHVSA-N 474.611 4.878 0 50 JJAA COc1ccc(F)c(C[C@]2(CCC(=O)NCCc3c(C)[nH]c4ccc(Cl)cc34)CCC(=O)N2)c1 12037546 RSCFPIVIAHVIBU-SANMLTNESA-N 485.987 4.608 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccccc2F)CC3)c1 12097111 GRXKYVDGBIMROB-XMMPIXPASA-N 463.601 4.610 0 50 JJAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCc3ccccc3C)CC2)cc1 12099371 AOOXBFROJPYNTE-UHFFFAOYSA-N 471.645 4.664 0 50 JJAA CN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2ccc(-c3ccccc3)cc2)C1=O 12244467 WHGKEWIMVYTYLM-WXVAWEFUSA-N 473.598 4.581 0 50 JJAA COc1cccc(C2=NN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)C2)c1 12380335 KVMNJSXROJIONC-NSPYISDASA-N 477.266 4.657 0 50 JJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccc(O)cc2OC)CC1 12469343 BFAWKUUSBGQTGH-UHFFFAOYSA-N 451.485 4.808 0 50 JJAA COc1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 14993925 IUIIWGFRZYBNKD-XMMPIXPASA-N 462.615 4.992 0 50 JJAA COc1cc([C@@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F 16425523 FCVXMJBBGPENQW-AREMUKBSSA-N 499.546 4.610 0 50 JJAA COc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccccn3)C2)ccc1OCc1ccccc1 19112784 RLEGMAOXSYIQLV-RSXGOPAZSA-N 471.601 4.682 0 50 JJAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)N[C@H]2CCOC(C)(C)C2)CC1 20534196 CODCUBRDLDFPOQ-IBGZPJMESA-N 485.650 4.585 0 50 JJAA CC[C@H](C(=O)Nc1nc(C)c(-n2ccc(C(F)(F)F)n2)s1)n1nc(C(F)(F)F)c2c1CCC2 20607557 KNIALJKNWNFJSM-LLVKDONJSA-N 492.449 4.950 0 50 JJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101265834 UQKAMUKCWIZXKD-CPLUKWAASA-N 487.781 4.691 0 50 JJAA O=S(=O)(CCC1[C@@H]2C=C[C@@H]3C(CCS(=O)(=O)c4ccccc4)[C@H]4C=C[C@@H]1[C@H]4[C@@H]23)c1ccccc1 247320004 LJZXJWOHIWWCJK-LYOROBFPSA-N 494.678 4.811 0 50 JJAA c1ccc2[nH]c([C@H]3CCCN(c4ccnc(N5CCC[C@H](c6nc7ccccc7[nH]6)C5)n4)C3)nc2c1 1336656174 URWYWJUDIQBQPB-PMACEKPBSA-N 478.604 4.997 0 50 JJAA CCOC(=O)C[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccc(OC)cc1 1772491192 FPQZCIROVHLCNH-MRXNPFEDSA-N 464.996 4.861 0 50 JJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](n4ccnc4)C3)c12 1875317652 GXLOFUCHNMOPDT-KRWDZBQOSA-N 455.440 4.891 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(C(=O)OCC)c1C 829540 COUGQZYMLVVQRV-UHFFFAOYSA-N 492.557 4.680 0 50 JJAA COc1ccc(CCNC(=O)Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)cc1OC 936964 ADRWWQVIWHRSPO-UHFFFAOYSA-N 499.592 4.654 0 50 JJAA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1122664 KEQWJVBNJRDIHQ-UHFFFAOYSA-N 463.427 4.600 0 50 JJAA CNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1 8856779 YJHIWEVZVDHLEU-UHFFFAOYSA-N 496.349 4.805 0 50 JJAA O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCCC[C@H]1c1cccnc1)C2 11881261 XJEIIGFAGWWEJS-FPOVZHCZSA-N 480.634 4.946 0 50 JJAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2ccccc2Cl)C(=O)N1C1CCCC1 11882439 AUSXNZAAXWCZFN-KCWPFWIISA-N 480.008 4.818 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(CC4CCCCC4)CC3)ccc2o1 12034262 UTOKGPBESPRLLI-UHFFFAOYSA-N 490.600 4.955 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCc2cccc(F)c2)c1)C(=O)C1CCCCC1 12133820 KNCDOWLMNCJNDX-VWLOTQADSA-N 452.570 4.982 0 50 JJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1CC1(c2ccccc2)CCOCC1 12244934 VBSTUKQSXGCMGU-QHCPKHFHSA-N 460.540 4.925 0 50 JJAA COCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12280325 GKIXGZMPDJNGSV-FQEVSTJZSA-N 461.008 4.627 0 50 JJAA O=C(NCc1ccco1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 13130999 CXYCCXJOVBCIBB-CVEARBPZSA-N 469.261 4.829 0 50 JJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3ccccc3OC)cnc2n1Cc1ccccc1 14538926 SYJGRQWHTCBTRM-UHFFFAOYSA-N 484.556 4.840 0 50 JJAA COc1cccc(NC(=O)CC[C@H]2CN(Cc3cccc4ccccc34)CC[C@H]2N2CCOCC2)c1 19837503 NGCTYTVPLQTVSV-ABYGYWHVSA-N 487.644 4.790 0 50 JJAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137833032 ZBBNWERRMZMRTL-BHDDXSALSA-N 463.331 4.809 0 50 JJAA CCOc1cccc([C@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(C)=O)c1 170612598 XYDGHYUXQLGLNS-RUZDIDTESA-N 463.559 4.584 0 50 JJAA COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1C 221995329 BMGNUCTXTOVJFG-OCVPHOEPSA-N 466.416 4.772 0 50 JJAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 239403349 RVKKCZANZIKXDL-FIPFOOKPSA-N 471.557 4.563 0 50 JJAA COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3nc4ccccc4n3C(C)C)cccc21 263587137 CQPQKHCKZQRPDP-DEOSSOPVSA-N 460.578 4.961 0 50 JJAA O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCC3 864097807 BGITYYOQFFOKHX-UHFFFAOYSA-N 493.563 4.743 0 50 JJAA Cc1nn(C)c2nc(C(C)C)cc(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)c12 1775942410 JUWQIFIYJUMZHF-QFIPXVFZSA-N 481.600 4.570 0 50 JJAA C[C@H](C(=O)N(C)Cc1ccc(C(F)(F)F)cc1)n1cc(COc2ccc(Cl)cc2)nn1 1875329954 MFLSELSTYNCLEC-CQSZACIVSA-N 452.864 4.749 0 50 JJAA CC(C)(C)OC(=O)NC[C@H]1C[C@H](NCc2nnc(-c3cc(O)c4ccccc4c3)o2)C1(C)C 1875359202 XUHJLGDUCGADDV-XLIONFOSSA-N 452.555 4.624 0 50 JJAA Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1 725797 MGDRDHNZJYSUFK-UHFFFAOYSA-N 478.298 4.598 0 50 JJAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC2CCCC2)cc1 843114 JPJCOVACUZPTHE-UHFFFAOYSA-N 464.587 4.763 0 50 JJAA C[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 1063426 UZWUKPQGQJBLIA-CRICUBBOSA-N 464.359 4.745 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Cl)cc1Cl 1129470 XLTGZWPTWPUJQH-UHFFFAOYSA-N 465.362 4.789 0 50 JJAA COc1ccc(OC)c(NC(=O)COc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 1790960 HPVFVQIHGZEYOF-UHFFFAOYSA-N 474.435 4.992 0 50 JJAA COC(=O)c1c(NC(=S)NC(=O)c2cc(SC)ccc2Cl)sc2c1CCCC2 2797508 ZOGFTGXGVQZCOI-UHFFFAOYSA-N 455.026 4.916 0 50 JJAA CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3SC)cc2)cc1 2874551 CJXNQQQFUGXQPR-UHFFFAOYSA-N 472.588 4.626 0 50 JJAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 2983958 YDISNOZFQGJXPU-UHFFFAOYSA-N 474.751 4.860 0 50 JJAA Cc1cc(C)cc(N([C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 3017361 ABXTYSVRUKRJQS-JOCHJYFZSA-N 450.604 4.687 0 50 JJAA Cn1c(CCNC(=O)[C@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)nc2ccccc21 12150940 DOIFYXSQTDYCMQ-OAQYLSRUSA-N 485.657 4.658 0 50 JJAA Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)CCC(=O)c3ccc(F)cc3)c(N(C)C)nc12 12184281 WNKNQGXJVCEMOC-DEOSSOPVSA-N 477.580 4.919 0 50 JJAA COc1ccccc1CN1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 12454302 DQGBLJYKPPNUJE-DEOSSOPVSA-N 478.662 4.986 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccccc3C)cc12 14741551 PRJPDEUATCRQJF-UTKZUKDTSA-N 478.593 4.907 0 50 JJAA c1cncc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)c1 14977440 CACYGGZPZHIYPA-HSZRJFAPSA-N 455.672 4.904 0 50 JJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1nc(-c2ccccc2)cs1 15002730 WUOHRMHJXFDGDO-LJQANCHMSA-N 484.021 4.906 0 50 JJAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc3nccnc23)CC1 15006521 AEQNKKULABEKMY-PMERELPUSA-N 495.671 4.997 0 50 JJAA O=C1C[C@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 18067646 MXOYPWKNIFULLV-IBGZPJMESA-N 476.886 4.747 0 50 JJAA CNC(=O)[C@@H]1C[C@H](NCc2ccc3ccccc3c2)CN1CC(c1ccccc1)c1ccccc1 32511812 OUXSIWLHAIIBRU-JDXGNMNLSA-N 463.625 4.950 0 50 JJAA C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1 72317469 VVLHQJDAUIPZFH-UHFFFAOYSA-N 499.506 4.774 0 50 JJAA in-vitro O=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@@H](C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1ccccc1 195547682 BPPKDOQLBCGOAV-NXCFDTQHSA-N 486.531 4.634 0 50 JJAA O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(ccc3c(O)c(-c4ccccc4)c(=O)oc23)O1 1857526720 VDQYKFLLPXEBHW-FQEVSTJZSA-N 491.499 4.868 0 50 JJAA O=C(Cc1csc(-c2cc(Br)cs2)n1)Nc1cc2c(O)ncnc2cc1F 2325850932 LGXFWAIBIRXZAJ-UHFFFAOYSA-N 465.329 4.603 0 50 JJAA Cc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(C)cc3)c(F)c2F)cc1 639120 YWTRXFJZMFWWQS-UHFFFAOYSA-N 458.454 4.525 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)n1 778356 JYKQHZFVUDJEJG-UHFFFAOYSA-N 452.323 4.537 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 947793 ZFQPDUGDFQFUFC-QHCPKHFHSA-N 452.601 4.943 0 50 JJAA O=C(COc1ccccc1C(=O)Nc1ccc(Br)cn1)Nc1ccccc1Cl 1124982 INPHSKWOEXRPIB-UHFFFAOYSA-N 460.715 4.767 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(Cl)cc2)cc1 1157617 JPEUQFLIEUEMMQ-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA FC(F)(F)c1cccc(Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1 1228063 PTUWTCSQVDICKI-UHFFFAOYSA-N 495.303 4.977 0 50 JJAA O=C(c1cccc(COc2cc(Cl)ccc2Cl)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455225 HRLSNEFHGFNAJF-IBGZPJMESA-N 465.230 4.993 0 50 JJAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OC[C@H]3CCCO3)cc2)Cc2cccnc2)cc1 11785843 HJEWHVPRVNRLJM-UDKPXMKSSA-N 458.558 4.890 0 50 JJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1 12099797 JILUWSODIULWKL-XMMPIXPASA-N 471.523 4.917 0 50 JJAA COc1ccccc1N1C(=O)NC(=O)[C@@](CCc2ccncc2)(Cc2cccc3ccccc23)C1=O 16293640 VEKDNPOLEXUUAX-GDLZYMKVSA-N 479.536 4.688 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(C)c(F)c2)C4)cs1 19799293 IYXVWOZENQNZRV-RHSMWYFYSA-N 468.623 4.927 0 50 JJAA CC(C)OP(=O)(OC(C)C)[C@H](NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl 22014859 NADXVBFEQOQVOA-ZDUSSCGKSA-N 452.724 4.704 0 50 JJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2ccccc2)CN1Cc1cccc(Cl)c1 32516100 LSUDMLJPOWNYGZ-AHWVRZQESA-N 466.000 4.571 0 50 JJAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCCc3cc(F)c(F)cc32)c1 116880291 GZMUDZMXEMCZQS-MRXNPFEDSA-N 468.525 4.698 0 50 JJAA Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@H]3CO)cc2)c1 169340196 NPUXORBZRBIOMQ-VWLOTQADSA-N 465.615 4.505 0 50 JJAA in-vitro COc1ccc(-c2noc([C@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)C(C)C)n2)cc1 227156399 BCLSEHIOIITPAX-QGZVFWFLSA-N 456.351 4.728 0 50 JJAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2 253401770 FVGAKIJPXCMECY-OAQYLSRUSA-N 485.492 4.504 0 50 JJAA biogenic COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O)c1ccnc2ccccc12 253409450 LVUSTXHCXCXYKL-HSZRJFAPSA-N 481.552 4.830 0 50 JJAA biogenic O=C(CCNC(=O)c1ccc2ccccc2c1)NCc1cccc(COCc2ccccc2)c1 485895482 TWRRYFLQGMHTRF-UHFFFAOYSA-N 452.554 4.993 0 50 JJAA COc1ccc(-c2cc(C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)c3ccccn3)no2)cc1 1775975299 GSRJDZKPZFUSNQ-UHFFFAOYSA-N 475.501 4.618 0 50 JJAA CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](Oc2ccc(F)cc2F)c2ccccc2)c(F)c1 1875252252 XEBHKOZJKPWNJK-HSZRJFAPSA-N 457.404 4.609 0 50 JJAA NC(=O)C1(c2ccccc2)CCN(C(=O)N[C@@H]2CCCc3nc(-c4ccc(F)cc4)sc32)CC1 1875333726 JHAMVUXAJRUNHJ-OAQYLSRUSA-N 478.593 4.555 0 50 JJAA CCc1ccc(NC(=O)Cc2noc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccccc3OC)n2)cc1 1875342930 ACDNFWXZOKCJHC-VJBMBRPKSA-N 488.588 4.968 0 50 JJAA COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)[C@@H](C)Cc1ccc(Cl)cc1Cl 1875347935 ZAZOQLJNAKAQJC-INIZCTEOSA-N 451.394 4.903 0 50 JJAA CCCc1[nH]nc2ccc(C(=O)N3CCc4cc(Br)ccc4[C@@H]3C(=O)OCC)cc12 2325862002 FTTHICNSUAGTQD-OAQYLSRUSA-N 470.367 4.581 0 50 JJAA O=C(Nc1ncn(Cc2ccccc2)n1)c1ccc(COc2ccccc2Br)o1 2795508 WESVQZXGZUELBD-UHFFFAOYSA-N 453.296 4.513 0 50 JJAA Cc1ccc(C(=O)N2CC3(C(C)C)CN(C(=O)c4ccc(C)cc4)CC(C(C)C)(C2)C3=O)cc1 2998238 CBAVHKPDRMODOB-UHFFFAOYSA-N 460.618 4.769 0 50 JJAA biogenic COC(=O)[C@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1ccc3cccnc3c1)CC2 11913683 JGDMHORIFGZZDA-HHHXNRCGSA-N 493.607 4.944 0 50 JJAA COCc1ccc(C(=O)N2CCc3c(cc(-c4ccccc4Cl)c(=O)n3Cc3ccncc3)C2)o1 14530470 KIJURCFTFSJABB-UHFFFAOYSA-N 489.959 4.550 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CC(C)C)cnc2n1CCc1ccc(OC)cc1 14534644 LNDJDCXZWWMDCE-QGZVFWFLSA-N 466.582 4.879 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(F)c(F)c2)C4)cs1 14988260 FINUADFHLJLHCB-SWLSCSKDSA-N 472.586 4.758 0 50 JJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2c(F)ccc(F)c2F)C3)s1 14991520 RKIDXJCRWTXVLM-AWEZNQCLSA-N 463.452 4.837 0 50 JJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C(=O)OC)c2)cc1 16115299 NCMQQLLTYUJHRP-HAVVHWLPSA-N 462.502 4.655 0 50 JJAA O=C(Oc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1)c1ccc(Cl)cc1Cl 16213483 VQLMOIBKNDCJSH-JAIQZWGSSA-N 467.333 4.983 0 50 JJAA CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1 84727591 KGBPLKOPSFDBOX-CJLVFECKSA-N 461.949 4.870 0 50 JJAA in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 238899391 GETQCBBNSRTWMZ-IDISGSTGSA-N 476.529 4.972 0 50 JJAA CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)CC1 252517797 RKMNNYCWZGTVFG-AFTJIJFZSA-N 467.698 4.557 0 50 JJAA biogenic CCCCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 1775988968 VYILTGTUXFFLNV-UHFFFAOYSA-N 457.423 4.992 0 50 JJAA O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 1875256946 IXJZLRGBTBVVRO-UHFFFAOYSA-N 475.618 4.944 0 50 JJAA COc1cc(C(=O)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)cc(OC)c1OC 1172721 OUGIKMUHOAYDEI-UHFFFAOYSA-N 452.898 4.660 0 50 JJAA CCc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)S(=O)(=O)c2ccccc2)cc1 2851410 HWIMEDZDHCUIRD-UHFFFAOYSA-N 486.977 4.523 0 50 JJAA C[C@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)C(=O)Nc1nccs1 2863200 LTUBTTGPJKMZLN-AWEZNQCLSA-N 482.656 4.961 0 50 JJAA Cc1ccc(CN(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2995646 RUAFUOLJJYTFQP-LJQANCHMSA-N 456.995 4.717 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc4ccccc34)cc2)n1 6161655 SFIYXLYSNILQHI-XNTDXEJSSA-N 458.543 4.699 0 50 JJAA COc1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(OC)cc2OC)(C4)C3)c(OC)c1 9910375 CCDCVFDGIYDJFU-UHFFFAOYSA-N 494.588 4.885 0 50 JJAA CCOC(=O)[C@H]1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11785600 ZPQZCAVGSNTOCQ-XMMPIXPASA-N 488.588 4.962 0 50 JJAA COc1cc(CN(Cc2ccncc2)C(=O)[C@@H]2CCCCN2C)ccc1OC1Cc2ccccc2C1 12248052 WBRFOKOTDJENMR-MHZLTWQESA-N 485.628 4.650 0 50 JJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 12468126 FKBPOGVJNZOGIZ-GXTWGEPZSA-N 472.924 4.539 0 50 JJAA N=C(S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 13154805 YZFSNINMRWTTNF-DHIUTWEWSA-N 472.545 4.977 0 50 JJAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3ccc(C)c(C)c3)cc(S(=O)(=O)N(C)C)c2)cc1 14536018 GVLVVNOWIZZZFI-HXUWFJFHSA-N 495.645 4.665 0 50 JJAA O=C(c1cc2cc(C3(O)CCN(Cc4cccn4-c4nccs4)CC3)ccc2o1)N1CCCCC1 14980869 YXXIMKGIHPVGEB-UHFFFAOYSA-N 490.629 4.790 0 50 JJAA O=C(NCc1ccccc1F)c1ccc(N2CCC(N3CCOc4ccccc4C3)CC2)cc1 14996204 WQQZCHWBTVACSA-UHFFFAOYSA-N 459.565 4.619 0 50 JJAA Cc1cc2c(=O)n(Cc3cccnc3)c(SCC(=O)Nc3cccc(Cl)c3C)nc2s1 20356940 XHCHCGMAXMNNLU-UHFFFAOYSA-N 471.007 4.902 0 50 JJAA Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 20996017 PVMKTBGBOKQUBG-QGZVFWFLSA-N 456.999 4.869 0 50 JJAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccc(C(F)(F)F)cc1 55089863 DGXXJOBWXOBRDX-URXFXBBRSA-N 482.502 4.918 0 50 JJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)[C@H](c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 71785207 DKCIDPGDSNGZMM-VDLPQLTJSA-N 499.364 4.573 0 50 JJAA COC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C 97756747 BOPGVVNITGVIJP-DEOSSOPVSA-N 488.584 4.551 0 50 JJAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101199126 ORXGQFLYYWQGBQ-XQVMISGQSA-N 461.517 4.897 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239306050 GJHDEJGKWLBNDO-HSYCXUBXSA-N 492.925 4.909 0 50 JJAA CSCC[C@H](NC(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)c1nnc2ccccn12 253394316 ABPAGKDDJSRUMH-VQTJNVASSA-N 453.999 4.774 0 50 JJAA CC(=O)N(C)c1ccc(S(=O)(=O)N[C@H](c2ccc(Cl)cc2)c2cccc(F)c2F)cc1 2325876958 FUXCLYAPXDWOEB-JOCHJYFZSA-N 464.921 4.669 0 50 JJAA C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@@](O)(Cc2ccccc2)[C@@H]1OC 2332918103 PHULJKLGXDEKDN-RBACRSMFSA-N 479.661 4.849 0 50 JJAA CCc1cccc(C)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 665779 UZOMETSJNQBRAV-UHFFFAOYSA-N 486.565 4.548 0 50 JJAA CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 1132495 LSSPBGXGICWITB-UHFFFAOYSA-N 464.978 4.836 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 1174217 OZIFEBNBNMBBJP-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 1180121 WXRFWDBLKLHEOQ-UHFFFAOYSA-N 466.006 4.822 0 50 JJAA aggregator COC(=O)c1ccc(CN2CC[C@@H](N(C)CCC34CC5CC(CC(C5)C3)C4)CCC2=O)cc1 12128037 SFWRUYICLLASCP-SPHKWJJASA-N 452.639 4.893 0 50 JJAA COc1ccc(/C=C/CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc1 12148971 RKMUUUVPJNTERA-NSCUHMNNSA-N 492.641 4.627 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3sccc3Cl)CC2)[C@H]1OCc1ccncc1 12210375 ZXSSPMAXGGAXMV-VWNXMTODSA-N 496.032 4.747 0 50 JJAA COc1cccc(CCNc2ncnc3sc(C(=O)N[C@H](C)c4nccs4)c(C)c23)c1 14952251 OCKQLOMKSBJXNP-CQSZACIVSA-N 453.593 4.610 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](COc4ccccc4F)C3)CCC(=O)N2)cc1 14987817 UPJWVSLMDASQML-ZBLYBZFDSA-N 484.637 4.837 0 50 JJAA O=C(CS[C@H]1CC(=O)N(c2cccc(Br)c2)C1=O)Nc1ccc2ccccc2c1 100567251 WOCHAHVDBPMLGB-IBGZPJMESA-N 469.360 4.606 0 50 JJAA O=S(=O)(c1ccccc1)c1cn(Cc2ccccc2)c2c(NCc3ccccc3)ncnc12 169474061 BQYNQGRIASPFTF-UHFFFAOYSA-N 454.555 4.925 0 50 JJAA CCOc1ccccc1[C@@H]1CC(c2ccc(NS(=O)(=O)CC)cc2)=NN1C(=O)c1ccsc1 170618395 VMYYWHFTIPVLKI-QFIPXVFZSA-N 483.615 4.900 0 50 JJAA COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)sc2c1CCCC2 238950705 ZLKSTWHCZXRWLO-NJDAHSKKSA-N 494.594 4.526 0 50 JJAA COc1cccc2cc(-c3ccc(OCC(=O)N(C)C[C@@H]4CCCN5CCCC[C@H]45)cc3)c(=O)oc12 253410203 MYGZERZEQIKAKD-WIOPSUGQSA-N 490.600 4.570 0 50 JJAA biogenic Cn1cc([C@@]2(CNC(=O)N3CCCCC[C@@H]3c3ccc(C(F)(F)F)cc3)CCCO2)cn1 1479504739 OTTZXSYONZLKRJ-IRLDBZIGSA-N 450.505 4.772 0 50 JJAA O=C1C[C@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(c(O)cc3c(-c4ccccc4)cc(=O)oc23)O1 1857526267 MBNFSJDJUCXZGV-HXUWFJFHSA-N 491.499 4.868 0 50 JJAA CCC[C@H](C(=O)OCC)n1ccc(=NC(=O)Nc2ccc(Nc3cccc(SC)c3)cn2)[nH]1 1875327869 NRYMHQJOGZMXFB-LJQANCHMSA-N 468.583 4.714 0 50 JJAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 1875330942 IZPTUCNMNINYRD-LJQANCHMSA-N 490.510 4.802 0 50 JJAA COC(=O)c1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 1875346104 SPNDBMMPLJMGFV-UHFFFAOYSA-N 497.878 4.931 0 50 JJAA C[C@@]12CCC[C@@](CNC(=O)c3ccccc3Cn3cc(-c4ccc5cnccc5c4)nn3)(CO1)C2 2325861229 JYPRKCQCQHWIJS-WUFINQPMSA-N 467.573 4.621 0 50 JJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1C 1075240 XFOMDFNZFYNMSN-UHFFFAOYSA-N 461.385 4.504 0 50 JJAA COc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2)cc1 1124902 DOKROUYYVGXACQ-UHFFFAOYSA-N 472.570 4.536 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(Cl)cc2)cc1 1137481 BJXIZCARELPNKM-UHFFFAOYSA-N 450.894 4.761 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)cc1OC 1145404 STNRDWJXSPCBLI-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 1150385 SOZXYZZFIVJOFQ-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c(OC)c1 1151532 NHTKPKMGUWEEAI-UHFFFAOYSA-N 474.966 4.576 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)cc2)cc1 1230648 GKBFDMMDHGVNEI-UHFFFAOYSA-N 460.486 4.545 0 50 JJAA CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccc(I)cc2)CC1 3874854 ZJAXDNQQFMPNAV-UHFFFAOYSA-N 465.379 4.574 0 50 JJAA in-vitro COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)/C=C/c2ccncc2)O3)c1 11790932 KZIBWXVUJFODQL-QLPSFHHPSA-N 450.922 4.552 0 50 JJAA COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1 12149585 WSOMWRQTVNZHRG-LICLKQGHSA-N 486.597 4.906 0 50 JJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N[C@H](C)c3cccs3)c21 12243206 WESFBQZSYQARDH-MRXNPFEDSA-N 454.596 4.754 0 50 JJAA CC(C)COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 12382369 PJRPVTLVRMIKBV-UHFFFAOYSA-N 457.574 4.936 0 50 JJAA CC(C)OC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1I 12382671 SCSFHDHIFJFBDP-GZTJUZNOSA-N 469.706 4.667 0 50 JJAA COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc12 19863534 REZCRQLQYWJJAK-UHFFFAOYSA-N 472.610 4.944 0 50 JJAA COc1ccccc1CCN[C@H]1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O 19890030 YYPHLVOICVDCFI-QFIPXVFZSA-N 471.582 4.745 0 50 JJAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1cc(F)c(F)c(F)c1)CC3 20774334 FSRXQKVUEOBESW-KRWDZBQOSA-N 484.547 4.550 0 50 JJAA COc1cc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)ccc1OCc1ccccc1 26687445 HDJKPKVUOOHCBY-HYARGMPZSA-N 475.957 4.607 0 50 JJAA CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)NC(c2cccc(Br)c2)=NO3)cc1 169754875 PZFHSZIFIAIYIV-UHFFFAOYSA-N 456.384 4.661 0 50 JJAA COc1cc([C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471183 NLPAANRGXUCLTE-MRXNPFEDSA-N 491.418 4.571 0 50 JJAA O=C(N[C@H](c1ccccc1)c1nc2ccccc2[nH]1)c1ccc(N2CCCCS2(=O)=O)cc1Cl 334161114 UAZPXNMSNMBTIO-HSZRJFAPSA-N 495.004 4.666 0 50 JJAA C[C@H](Nc1ncc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1Cl)c1cccnc1 1875252752 YXELDCSYDFETSL-KRWDZBQOSA-N 470.017 4.604 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 675048 QZHVNWDEGFACIQ-OALUTQOASA-N 458.440 4.972 0 50 JJAA COC(=O)c1ccccc1NC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 1119400 FSYUCNFOCSVTDY-UHFFFAOYSA-N 492.384 4.985 0 50 JJAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccccc1 1129033 HEGMCKAAXFDGPJ-MRXNPFEDSA-N 478.492 4.762 0 50 JJAA O=C(C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)N1CCN(c2ccccc2)CC1 9635975 LRWASFQFPRNMMH-UHFFFAOYSA-N 469.629 4.826 0 50 JJAA COc1ccccc1-c1nc2cc(C(=O)NC[C@@H](C)c3ccccc3)cc(NC(C)=O)c2n1C 11786181 DCYFPOADNQZVLH-QGZVFWFLSA-N 456.546 4.741 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CSc2ccccn2)O3)c1 11912796 WPVWRAVQBFJMLF-SFHVURJKSA-N 470.978 4.631 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3cccc(C)c3)cc12 14750396 RWUPYWNXLCPOSZ-GHTZIAJQSA-N 478.593 4.907 0 50 JJAA COc1ccc2[nH]c(=O)c(CN(C(=O)c3cncc(Br)c3)c3cccc(C)c3)cc2c1 16475342 RNISBSCLXKGZAC-UHFFFAOYSA-N 478.346 4.850 0 50 JJAA Cc1ccc(-c2nc3cc(NCc4ccccc4OCC(=O)N4CCOCC4)ccc3o2)cc1 22238488 DXLJPLIOXOJEOB-UHFFFAOYSA-N 457.530 4.653 0 50 JJAA CCN1CCC[C@@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1cccs1)C2 39360231 GZQIVYVSTZMHSP-HOYKHHGWSA-N 479.671 4.811 0 50 JJAA Cc1ncc(-c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)NCc4ccccc4)c3)cc2)o1 495324257 PNMBEAKQNBTPET-UHFFFAOYSA-N 461.543 4.689 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C[C@@H](C)c3ccc(C(C)C)cc3)cc2)n1 1460624367 DKDDTOXTNDPXQH-QGZVFWFLSA-N 452.580 4.842 0 50 JJAA Cc1ccc(CCCC(=O)N[C@H]2CC[C@@H](n3cc(-c4ccccc4C(=O)O)nn3)CC2)s1 1875355773 QBRQUSXEQACRIB-HDICACEKSA-N 452.580 4.636 0 50 JJAA CCN(Cc1cc(C)c(OCc2cccc(C)c2)c(C)c1)C(=O)c1cnc2nc(O)nc(O)c2c1 2325825928 ICEYXTDCSLEQCC-UHFFFAOYSA-N 472.545 4.603 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(OC)cc4OC)cc3n2)cc1 825525 ILSWXRQBBQPEFX-UHFFFAOYSA-N 472.423 4.693 0 50 JJAA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)cc1 991883 TVLBHPQMIISOJI-UHFFFAOYSA-N 468.303 4.750 0 50 JJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1 1044296 YSTOJANWGYHCRP-UHFFFAOYSA-N 467.938 4.786 0 50 JJAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1 1147243 AKUALESYQVWTSM-UHFFFAOYSA-N 456.589 4.925 0 50 JJAA COc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c(OC)cc1Cl 1209853 DOJYAMMYMOPWCA-UHFFFAOYSA-N 466.803 4.931 0 50 JJAA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc(I)ccc1Cl 1210226 KDOPAUSTRXSVDD-UHFFFAOYSA-N 474.689 4.931 0 50 JJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 2852536 RHPYAIPUFHGFIY-UHFFFAOYSA-N 476.581 4.841 0 50 JJAA COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 2865326 UGVDLINLTMAQML-UHFFFAOYSA-N 456.589 4.787 0 50 JJAA COc1cccc(CCC(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1 11787615 PFDSUJCGXUHVEF-IBGZPJMESA-N 469.994 4.580 0 50 JJAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@@H](c3cccnc3)C(F)(F)F)c2C2CC2)n1 12243734 XWOGHSLVMFGKPV-QFIPXVFZSA-N 494.477 4.644 0 50 JJAA O=C1C[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 100081728 FMJOHSNMJOCLSG-FQEVSTJZSA-N 497.334 4.697 0 50 JJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257357301 NGLATYRFOKIITK-FXQIUUFBSA-N 462.627 4.928 0 50 JJAA Cc1cccc(S(=O)(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)c1F 1209694567 TXTJWTGZLCLTQC-UHFFFAOYSA-N 457.502 4.664 0 50 JJAA O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 979667 BBIQDKRRQVGOJU-UHFFFAOYSA-N 477.973 4.589 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1 1105461 KSUUHKBRVQINIU-UHFFFAOYSA-N 461.934 4.646 0 50 JJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1112979 WGASRFRWDQVFBX-UHFFFAOYSA-N 469.950 4.736 0 50 JJAA CCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc(C)c1-c1ccccc1 1119310 OWDDNDRKMMJUTN-UHFFFAOYSA-N 493.452 4.846 0 50 JJAA Cc1ccccc1NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1166008 JJGVFPJKJXBQDQ-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA COc1cccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c1OS(=O)(=O)c1ccc(C)cc1 2985991 FVTLXCUYJIFBOE-XSFVSMFZSA-N 483.929 4.769 0 50 JJAA Cc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 4010327 UPFKOXOBAJMWHO-UHFFFAOYSA-N 478.596 4.771 0 50 JJAA COc1ccc(C(=O)COC(=O)c2ccc3c(c2)-c2ccccc2C3=O)cc1Br 8397028 WVISGYYNEUSFFY-UHFFFAOYSA-N 451.272 4.709 0 50 JJAA CCc1ccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3ccc(CC)cc3)cc2)cc1 9076336 ITISWYDLMIANTK-UIOOFZCWSA-N 464.606 4.515 0 50 JJAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H](N(C)Cc1nc(-c3ccccc3)cs1)CC2 14530504 GATFRQHLLXTPKN-JOCHJYFZSA-N 485.657 4.746 0 50 JJAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(Cc2cc4ccccc4s2)C3)cc1 14740620 GIBYFMKDXMABAN-UHFFFAOYSA-N 474.630 4.609 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14748208 XUINIWZZHJYKQS-UHFFFAOYSA-N 463.603 4.729 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(F)c(F)c2)C4)cs1 14988257 FINUADFHLJLHCB-DOMZBBRYSA-N 472.586 4.758 0 50 JJAA Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1nc2ccccc2nc1C(=O)Nc1ccccc1C 25574004 MAURRGCGLXWCFU-UHFFFAOYSA-N 472.932 4.903 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 52508231 IOLBCFZNMMGGCA-AOMKIAJQSA-N 466.534 4.583 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]54)[C@H]23)cc1 245238173 FGNDIEBTCXFVEE-AKQYMVAGSA-N 488.634 4.731 0 50 JJAA Cc1c(CNC(=O)NCc2cccc(OCC(=O)NC3CC3)c2)sc2ccc(Cl)cc12 1875329521 AQRVGKAVSRDDNX-UHFFFAOYSA-N 457.983 4.520 0 50 JJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(C[C@H](c2ccc(O)cc2)C2CC2)n1 2325863317 DLIWPJBACVPVIY-KRWDZBQOSA-N 452.308 4.783 0 50 JJAA Cc1ccccc1CN(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 2835290 RKHDUAWILHBDNB-IBGZPJMESA-N 456.995 4.717 0 50 JJAA Cc1cccc(CSCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 2988446 MWUZDHMBAZFSRI-UHFFFAOYSA-N 482.671 4.857 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3csc(-c4cccs4)n3)CCC(=O)N2)c(F)c1 11814583 AXKMDRBDDZLPOA-DEOSSOPVSA-N 487.622 4.649 0 50 JJAA O=C(Nc1c(Br)cc(F)cc1Br)c1cnn2c(-c3ccco3)ccnc12 13644362 NIVDUBYYEOZGIM-UHFFFAOYSA-N 480.091 4.906 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(Cl)cc2)cc1 13661058 BLVHWNNJWHIUNK-QHCPKHFHSA-N 494.016 4.922 0 50 JJAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1=O 14971470 WWGDSLWOUUWCHY-MHZLTWQESA-N 485.628 4.844 0 50 JJAA Cc1[nH]c2c(C(=O)N3CCC(Oc4ccc(CN(C)Cc5cnn(C)c5)cc4)CC3)cccc2c1C 14988514 INQPTFQUQBDANC-UHFFFAOYSA-N 485.632 4.834 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3ccc(C)s3)CC2)n(C)n1 14989286 FCSLSDRIFSUCFB-XMMPIXPASA-N 450.652 4.694 0 50 JJAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc4cccnc24)CCO3)C1 14991560 PWAASNKCAHDZNL-AREMUKBSSA-N 486.660 4.710 0 50 JJAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14996817 JJFPLMQKZTYZSL-MUUNZHRXSA-N 487.644 4.782 0 50 JJAA CCN(Cc1ccccc1)C(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 20999502 HOSPRNNZXVJUBN-AHKZPQOWSA-N 484.084 4.692 0 50 JJAA CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(=O)CNC(=O)OC(C)(C)C 22779289 YQISHURENKJUKR-UHFFFAOYSA-N 472.563 4.998 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)c2n1-c1ccccc1S[C@@H](c1cccs1)C2 55575451 HBSJOJCVMRKCHH-XMMPIXPASA-N 479.671 4.763 0 50 JJAA CCOc1cc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc(OCC)c1OCC 169753779 NYPXPCRDNRPWQF-HXUWFJFHSA-N 499.011 4.935 0 50 JJAA CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1 575598584 XVECNLUKQDKOST-UHFFFAOYSA-N 495.693 5.338 0 50 JJAA in-vitro O=C(OCC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)c1cc(-c2c[nH]c3nccc-3c2)ccn1 1875278784 FEDADMIAFPWUAH-SANMLTNESA-N 494.576 4.969 0 50 JJAA CC[C@H](C)c1ccc(-c2csc(NC(=O)C[C@H]3CS(=O)(=O)c4ccccc4O3)n2)cc1 1875354412 GXBXOWBLABKWHW-YJBOKZPZSA-N 456.589 4.887 0 50 JJAA CSc1ccc(Cl)c(C[C@@H](N)C(=O)N[C@H]2c3cccc(Br)c3CC2(F)F)c1 2325860681 PPIALCJUURLKGT-SJORKVTESA-N 475.786 4.743 0 50 JJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H](CN1CCCC1)c1ccccc1 2325898480 GOWJJRAYDKMOMA-JOCHJYFZSA-N 463.969 4.946 0 50 JJAA COc1ccccc1CNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 919900 YGPGQPFRWALYPV-UHFFFAOYSA-N 493.507 4.597 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 1068469 BAIQUTTVSCYBHJ-RBBKRZOGSA-N 485.510 4.514 0 50 JJAA O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)NC[C@@H]1CCCO1 1100434 PWBQHNSIAIMIOA-IBGZPJMESA-N 477.611 4.502 0 50 JJAA Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 2879783 MVGGSMXYHZCBHH-UHFFFAOYSA-N 454.617 4.935 0 50 JJAA CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 9780052 VABXDEODSUHMLU-UHFFFAOYSA-N 479.934 4.629 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)NCc3nc(-c4ccccc4)cs3)CCC(=O)N2)cc1 11839937 JFWQXXSFLMNUQW-RUZDIDTESA-N 465.644 4.820 0 50 JJAA Cc1cccc(-c2nc3cc4c(cc3cc2CN(CCN(C)C)C(=O)c2cc(C)nn2C)CCC4)c1 12243302 IZACZKJSUUSYEQ-UHFFFAOYSA-N 481.644 4.945 0 50 JJAA CC(C)COC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 12382339 JGZLOKHVEFRYGO-CUJSYCCXSA-N 464.971 4.677 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC/C=C/C(C)C)cc12 14750253 LGJMYTWUGWRKMD-ZNQKSWCZSA-N 456.587 4.611 0 50 JJAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14752845 VHTRTNIRNTVVHE-UHFFFAOYSA-N 494.639 4.904 0 50 JJAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)c3ccc(-n4cc(NC(=O)c5ccoc5)cn4)cc3)c2)n1 14878750 OKCHOBCKOYPKLC-UHFFFAOYSA-N 494.555 4.792 0 50 JJAA Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H](C)n1nc(C(F)(F)F)c(Br)c1C 20608109 CACVRQJHGIFPJX-AWEZNQCLSA-N 484.320 4.653 0 50 JJAA C[C@H]1CN(Cc2ccc3c(c2)CN(C(=O)c2ccc(Oc4ccccc4)o2)CCO3)C[C@@H](C)O1 20999346 AZZVYXMJDOYXSY-BGYRXZFFSA-N 462.546 4.716 0 50 JJAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 33814628 KLGOINJHXXZLGI-LJQANCHMSA-N 459.662 4.938 0 50 JJAA Cc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 100092619 AUTDOOQJXFNLPJ-LNMJFAINSA-N 454.592 4.805 0 50 JJAA O=C(Nc1cccc(O)c1)C(=O)[C@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21 100721737 ZPGSJKQHAAINEI-UGKGYDQZSA-N 484.291 4.617 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239174470 QBPAGUHCYLRMKQ-NQDKFLQJSA-N 453.325 4.803 0 50 JJAA O=C1C[C@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 263585814 MWVKERDRHSSONP-HXUWFJFHSA-N 485.923 4.979 0 50 JJAA biogenic COc1ccc(CN(Cc2ccncc2)C(=O)Cc2csc(C)n2)cc1OC[C@@H]1CCCCO1 299768297 SUYYGGZAFCYPRQ-QHCPKHFHSA-N 481.618 4.575 0 50 JJAA Cc1ccccc1S(=O)(=O)Nc1ccc(Br)cc1-c1nc2ccccc2nc1O 328598901 OUMDQWRYLPCTNV-UHFFFAOYSA-N 470.348 4.874 0 50 JJAA O=C(Cc1ccccc1C(=O)NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)Nc1cccnc1 2325875182 JIHSLEMMMMZFMA-AREMUKBSSA-N 490.563 4.853 0 50 JJAA Cc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1 646560 TXDUUWAYDUZIHK-UHFFFAOYSA-N 459.453 4.980 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(F)cc1 1137019 JIUIFPLMXKMTCF-DEOSSOPVSA-N 468.322 4.638 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1Cl 1171261 HJJZBFHYCGHKII-UHFFFAOYSA-N 465.966 4.908 0 50 JJAA O=S(=O)(c1ccccc1)N(C[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1 1888047 JYEPVXUPCWRKDK-NDEPHWFRSA-N 486.637 4.945 0 50 JJAA Nc1nc(CSCCOC(=O)c2ccc(Cl)cc2Cl)nc(Nc2ccccc2)n1 2201147 LLOQYZADPVQWGO-UHFFFAOYSA-N 450.351 4.594 0 50 JJAA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2960012 RUVUCQFGBQKUHE-SFHVURJKSA-N 472.994 4.730 0 50 JJAA CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 3091269 ZVJXPFSQAFIMQI-VGKGJIMCSA-N 466.553 4.880 0 50 JJAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(OC)cc2OC)cc1 8595792 GEOPKSGLHGUJHX-XMMPIXPASA-N 473.485 4.613 0 50 JJAA COc1ccc([C@@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 9123911 UNPDUNFUNGQFSQ-AREMUKBSSA-N 470.529 4.557 0 50 JJAA CC(C)c1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 12218746 ISYZDPJTCIGUMB-NRFANRHFSA-N 484.579 4.596 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@@H](NCCc1ccccc1)CC3 12456700 YITAOMSKSXFEHB-QFIPXVFZSA-N 466.610 4.744 0 50 JJAA Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)cc1C 14531901 WQKIJGXOHPZJKY-UHFFFAOYSA-N 482.628 4.740 0 50 JJAA CCC(=O)N(Cc1cc2cc(OC)c(OC)cc2nc1-c1cccc(OC)c1)C[C@@H]1CCCO1 15007174 WIUSGLBUIYXBRA-QFIPXVFZSA-N 464.562 4.845 0 50 JJAA O=C1/C(=C\c2ccc(Br)cc2)S(=O)(=O)[C@@H](c2ccccc2)N1c1ccccc1 22015907 POKFIMNNUIOGIG-QDUHJBTASA-N 454.345 4.950 0 50 JJAA CN1CCN(C(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 55481625 MCXIHFRUBVSVDF-QGZVFWFLSA-N 457.615 4.678 0 50 JJAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5OCc5ccccc5)no4)c3CO2)c1 169758479 VXOWPODZEAJIFW-DEOSSOPVSA-N 481.512 4.854 0 50 JJAA O=C(N[C@@H]1C(=O)n2c(nc3ccccc32)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1ccccc1 226688559 CHGXSNZYBRVPJL-NXCFDTQHSA-N 486.531 4.634 0 50 JJAA O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(F)cc1)c1ccc2ccccc2c1 1857798360 AFVTWECPLKLUQZ-SFHVURJKSA-N 460.741 4.879 0 50 JJAA COC(=O)c1cccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)c1 1875306740 NFKAVRVOPHLQSL-OAQYLSRUSA-N 474.376 4.646 0 50 JJAA Cc1cccc([C@H](C(=O)N(C)[C@H]2CC[C@@H](n3cc(CCCO)nn3)CC2)C2CCCCC2)c1 1875337693 CPPFYCXZAZRIKH-UODIDJSMSA-N 452.643 4.818 0 50 JJAA O[C@H](CN[C@@H](c1ccccc1)c1ccc(Br)cc1)CN1CCc2ccccc2C1 1875345119 SGOFJFGJHYIFIN-RPBOFIJWSA-N 451.408 4.547 0 50 JJAA Cn1cc(-c2nc(-c3cccc(OCc4ccc(Cl)cc4)c3)n(-c3nc4ccccn4n3)n2)cn1 1875346989 GSCWDPRDAHZWIQ-UHFFFAOYSA-N 482.935 4.610 0 50 JJAA O=C(Nc1nc(-c2ccc3ccccc3n2)n[nH]1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 2325710396 DCMBKFNNLJITRQ-UHFFFAOYSA-N 482.569 4.837 0 50 JJAA COC(=O)c1c(NC(=O)COc2ccc(-c3ccc(C)cc3)cc2)sc2c1[C@@H](C(=O)OC)CC2 622350 YKQVLDUVELVVKH-IBGZPJMESA-N 479.554 4.730 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)c(OC)c1 646983 BLPNWOCPESHUJL-HKUYNNGSSA-N 464.419 4.952 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)N1CCCc2ccccc21 1061224 ATMWRLSPAABPBV-UHFFFAOYSA-N 477.611 4.660 0 50 JJAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cc(C)ccc3C)cc12 1132804 RABJFHPRKMYSLC-UHFFFAOYSA-N 462.527 4.991 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)cc2)cc1 1161424 IYNRFCMLFNVFEP-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1OC 1168678 GTJLIFDCFXBSTJ-SFHVURJKSA-N 475.368 4.933 0 50 JJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 1177848 UZKKUODBPXBDPO-JCMHNJIXSA-N 451.482 4.901 0 50 JJAA CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192076 SQCUOOUQHVIUDV-KRWDZBQOSA-N 484.780 4.657 0 50 JJAA Brc1cnn(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)cc2)c1 2786220 HIYIWJGISNXZHH-UHFFFAOYSA-N 451.353 4.502 0 50 JJAA O=S(=O)(Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1)c1cc(Cl)ccc1Cl 2803783 IZHPNMWPLYMRPR-UHFFFAOYSA-N 454.232 4.595 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1 2821692 SUJMTUICLIKJNI-UHFFFAOYSA-N 456.392 4.744 0 50 JJAA CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1cnccn1 2865605 FZQRSOXVSAENKX-UHFFFAOYSA-N 457.563 4.614 0 50 JJAA O=C1N[C@H](c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 4163808 PPVREXQSNPWRNV-WAOWUJCRSA-N 464.827 4.704 0 50 JJAA COC(=O)c1ccccc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)n1C 9614279 OEAXNCZXOMHBOK-UHFFFAOYSA-N 472.570 4.513 0 50 JJAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 12150598 DNFYWVRQRKVMTR-SANMLTNESA-N 453.542 4.778 0 50 JJAA COc1ccccc1OCC(=O)NC[C@@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1 12191467 DBMBKNZJWZYKND-KRWDZBQOSA-N 471.962 4.778 0 50 JJAA C[C@@]1(C2CCN(Cc3ccccc3C(F)(F)F)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 12281013 HMLQRJOYGWIKIG-QHCPKHFHSA-N 463.475 4.567 0 50 JJAA O=C(COc1ccccc1)NC1CCC(CC2CCC(NC(=O)COc3ccccc3)CC2)CC1 12376761 XXWWHXPFKAUZKM-UHFFFAOYSA-N 478.633 4.885 0 50 JJAA CCOC(=O)c1ccc(NC(=O)C(=Cc2cccs2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 13774696 XPSABHYCVPMSCP-UHFFFAOYSA-N 492.553 4.762 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3sccc3C)cc12 14749276 SPKNNMKDWUHLFG-CRAIPNDOSA-N 484.622 4.969 0 50 JJAA Cc1nc(CN(C)[C@@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cs1 14978488 AQEJIAGSHMLCEQ-LJQANCHMSA-N 462.644 4.552 0 50 JJAA CC(=O)Nc1cc(CNCc2cccc(Oc3ccccc3)c2)cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 14993308 KSQGTMJWZAXQMZ-OYRHEFFESA-N 487.600 4.977 0 50 JJAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 16711595 RCVLCXATELFIOA-XGHQBKJUSA-N 454.876 4.741 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 22185068 PDVSKEJFLVDCFU-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](C(=O)c1ccccc1O)[C@H]1OC(=O)c2ccccc21 100721777 VWZPYIZREPALSR-HOFKKMOUSA-N 485.536 4.996 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101696614 YOVOKJLIKVXMKR-GAMLAWPCSA-N 490.909 4.940 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239309044 HEAXYHCSOUGUJE-OPLYSGQSSA-N 453.325 4.803 0 50 JJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CSc1nnc(-c3cccs3)n1C[C@H]1CCCO1)C2 239761628 CJZUYKXOVRMPCI-JAOIYPECSA-N 460.669 4.609 0 50 JJAA O=C(c1ccccn1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 245247844 YFHSBVRSLHRWAC-KWNHSTDBSA-N 461.924 4.782 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 247845260 CXWVTULAIIYZCI-DXXZMKCOSA-N 495.025 4.768 0 50 JJAA Cc1ccc(CCC2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)CC2)cc1 1476139558 MWERJGIWPVVEGM-UHFFFAOYSA-N 455.624 4.655 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC(CCc2ccc(O)cc2)CC1 1875258986 FVTPPRXRQDPXNP-UHFFFAOYSA-N 485.650 4.834 0 50 JJAA Cc1ccc(N(Cc2ccccc2OC(=O)c2cccnc2)C2=NS(=O)(=O)c3ccccc32)cc1 681979 NZNUBCLBJSREGO-UHFFFAOYSA-N 483.549 4.765 0 50 JJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 1169825 FYZGRHPWZFOHBT-UHFFFAOYSA-N 475.397 4.774 0 50 JJAA O=S(=O)(c1ccccc1)N(C[C@H](O)CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1 1888049 JYEPVXUPCWRKDK-MUUNZHRXSA-N 486.637 4.945 0 50 JJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccco4)c3N2)cc1 2792000 YSFKJAYUDPYZLA-IRXDYDNUSA-N 476.484 4.741 0 50 JJAA CCc1cccc(C)c1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2F)n1CC 9304275 AQHIBOYNMTVSRG-UHFFFAOYSA-N 469.586 4.610 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c2c(c1)nc(-c1ccncc1)n2C 11789854 AHKRUURXBZOWTO-OAQYLSRUSA-N 497.599 4.630 0 50 JJAA O=C(CCCc1ccccc1)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 11909896 VHIRLWMKICLVCC-UHFFFAOYSA-N 487.619 4.892 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccc1Cl)C[C@H](NCCc1cccc(F)c1)CC3 11910136 RTVCHHMNTPDFHV-LJQANCHMSA-N 467.997 4.988 0 50 JJAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2nc4ccccc4s2)CC3)cc1 14540574 XQIUMHJPKNVEDY-UHFFFAOYSA-N 492.645 4.555 0 50 JJAA Cc1cc(C)n(CC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)n1 15001744 ZGJSLSMQRQZGEW-UHFFFAOYSA-N 472.564 4.885 0 50 JJAA Cc1cccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1 19952838 PVTPKUROSFXIEZ-BDYUSTAISA-N 480.027 4.879 0 50 JJAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20613884 GJEBNTCDGWZPIX-UHFFFAOYSA-N 454.206 4.807 0 50 JJAA C[C@H](c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4cccn4-c4ccccn4)CC3)c2C1=O 67758077 CWJFOXJEWFPWGV-HXUWFJFHSA-N 497.624 4.613 0 50 JJAA O=C(c1ccccc1)[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F 170591599 QUSHGXPSJCXDML-JTAQYXEDSA-N 472.488 4.748 0 50 JJAA O=C(N[C@H](C(=O)O[C@H](C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 390832753 YYBPBAIYTKUNKX-SVBPBHIXSA-N 478.548 4.759 0 50 JJAA c1ccc(C[C@H]2COC(c3cccc(-c4cccc(C5=N[C@@H](Cc6ccccc6)CO5)n4)n3)=N2)cc1 1857523996 BGOXNFZGFWMHTG-ZEQRLZLVSA-N 474.564 4.920 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1cc(I)ccc1Cl 681217 NOHQUQZOIMVHMD-UHFFFAOYSA-N 485.778 4.672 0 50 JJAA O=C(COC(=O)c1ccccc1I)c1ccc(OC(=O)c2ccccc2)cc1 992906 JPAQZUUMETZNIZ-UHFFFAOYSA-N 486.261 4.550 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 1018496 AWMJIMIMNDWUCM-UHFFFAOYSA-N 466.456 4.674 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 1139661 RSKIFFKGGNJCHO-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1231304 MNEGXKVEZAADBM-UHFFFAOYSA-N 498.601 4.670 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1C 2865973 BFRGTSJXFNEHJL-UHFFFAOYSA-N 490.931 4.715 0 50 JJAA CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 3947404 AMGKBZYEXDNRIN-UHFFFAOYSA-N 467.591 4.978 0 50 JJAA NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(F)cc2)cc1 8656625 DQGIJMOOKDUPSB-NRFANRHFSA-N 474.355 4.591 0 50 JJAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)/C=C/c3ccccn3)CC2)n1 11788154 HJRIWGJUKQSQJV-CMDGGOBGSA-N 478.593 4.836 0 50 JJAA COc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3sc(C)nc3c2)c1OC 11909815 WDSMAIUJADOFCT-LJQANCHMSA-N 451.592 4.863 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccc(C)c3C)CC2)[C@H]1OCc1ccncc1 12040242 JGSJREOYRGYZIE-IZLXSDGUSA-N 483.612 4.649 0 50 JJAA CC(=O)Nc1cc(C(=O)NCc2scnc2-c2ccccc2)cc2ncn(CCc3ccccn3)c12 12246956 OUFUYDIEZTXPSQ-UHFFFAOYSA-N 496.596 4.686 0 50 JJAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)ccc1O 14889327 BANMBXSEEXIAGP-AREMUKBSSA-N 480.628 4.537 0 50 JJAA O=S(=O)(c1ccccc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14989488 JLRVBCTUFOVMGK-HSZRJFAPSA-N 457.617 4.740 0 50 JJAA C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)C[C@@H](C)O1 15853931 INDUBHYHXYYTNA-OKILXGFUSA-N 464.996 4.605 0 50 JJAA O=C(Nc1ccc(N2CCOCC2)c(C(=O)c2ccccc2)c1)c1ccc(Br)cc1 16320017 UIRMXBVOHGQDCA-UHFFFAOYSA-N 465.347 4.769 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1c(F)cccc1F)CC3 20453188 UXTUZXVAHZLAQY-KRWDZBQOSA-N 463.553 4.723 0 50 JJAA CNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1CC(c1ccccc1)c1ccccc1 32565323 CNEKYAGKWCGQES-RSXGOPAZSA-N 481.562 4.816 0 50 JJAA COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21 149938083 HYPXHDJBILNWLI-CQSZACIVSA-N 450.539 4.966 0 50 JJAA Cc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(Cl)cc5)oc4C)c(=O)c3c2CO)cc1 263617715 PHDBGYWYTAQYSK-UHFFFAOYSA-N 460.921 4.629 0 50 JJAA CN1CCC2(CC1)C[C@H](NC(=O)c1ccc3c(c1)C[C@@H](c1ccccc1)OC3=O)c1ccccc1O2 917368965 KIRNLZIVGXDNNW-BDYUSTAISA-N 482.580 4.859 0 50 JJAA Cc1nc(O[C@@H](C)C(F)(F)F)ccc1-c1noc(-c2cc(N3CCNC3=O)ccc2Cl)n1 1875333309 NTJKJDIWGBOOBB-NSHDSACASA-N 467.835 4.620 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2ccc(C)cc2C)C(C)C)cc1 846213 PHAOIBFPOOWOLB-VWLOTQADSA-N 473.573 4.957 0 50 JJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3o2)cc1 881687 YCMQIVFMCRLINH-UHFFFAOYSA-N 493.541 4.656 0 50 JJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3C)CC2)cc1Cl 944460 QGYWMLZPLNNIJH-UHFFFAOYSA-N 457.821 4.539 0 50 JJAA COc1ccc(OCc2nnc(SCC(=O)N(C)c3ccccc3)n2-c2ccccc2)cc1 1123916 PLFHNKIQSSGERP-UHFFFAOYSA-N 460.559 4.610 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)n1 2749993 QGVPODQDMHDEBY-UHFFFAOYSA-N 486.553 4.771 0 50 JJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3n2)cc1 2770552 SQTMIKKXINBPDR-UHFFFAOYSA-N 488.498 4.692 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3626718 MIUSLLWWBCJSFU-IMRQLAEWSA-N 483.568 4.623 0 50 JJAA biogenic Cc1cc(=O)c(C(=O)N[C@@H](C)c2nccs2)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 11973478 HQKIYHKEIYSYIP-AOMKIAJQSA-N 474.611 4.878 0 50 JJAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCc3cc(-c4ccccc4)on3)c2C2CC2)n1 12042406 GFDVOEVVILXCJV-UHFFFAOYSA-N 492.539 4.800 0 50 JJAA COc1cccc(CNc2ncnc3sc(C(=O)NC4Cc5ccccc5C4)c(C)c23)c1OC 12047553 MCTFSMVLPQCBOY-UHFFFAOYSA-N 474.586 4.526 0 50 JJAA Cc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)Cc4cccs4)c3)CC2)cc1 12098480 HWUYJSAVRKAGHQ-UHFFFAOYSA-N 463.647 4.525 0 50 JJAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O)N1CCCCC1 12333301 JBEJTQHEBGTFJB-UHFFFAOYSA-N 461.606 4.609 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12338162 MHJQNGUNYJDPQO-AREMUKBSSA-N 474.601 4.955 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCCC(C)C)cnc2n1CCCc1ccccc1 14752068 XXTIUKKWWJYIHN-OAQYLSRUSA-N 492.620 4.889 0 50 JJAA COC(=O)c1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1 14988233 PNZSKOOKKHGTQK-RUZDIDTESA-N 490.625 4.770 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 16448143 FGTWZQTWOWSIBE-UHFFFAOYSA-N 482.986 4.722 0 50 JJAA O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1nn(-c2ccc(F)cc2)c2c1CCC2 489645305 FWSULMIXUCWVIZ-UHFFFAOYSA-N 465.532 4.828 0 50 JJAA COc1cc2c(cc1OC)[C@H](C)N(C(=O)[C@@H](C)Oc1cc(C)cc3oc(=O)c4c(c13)CCC4)CC2 888105555 QFTOSEWGBZXQSJ-DLBZAZTESA-N 477.557 4.521 0 50 JJAA Cc1cccc2nc(C3CCN(C(=O)C(=O)N4CCC(c5nc6cccc(C)c6o5)CC4)CC3)oc12 2325770752 SMSODYMFRPZDRT-UHFFFAOYSA-N 486.572 4.698 0 50 JJAA Cc1ccc(S(=O)(=O)c2c(N)n(CCc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 636357 YKVJLVMUQUGJQV-UHFFFAOYSA-N 460.534 4.690 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1Cl 724614 NNSLUCTXVWPTMJ-UHFFFAOYSA-N 481.142 4.733 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)c3ccccc3)n2)cc1OC 919894 GMLWXEJJSMAOSI-UHFFFAOYSA-N 463.481 4.935 0 50 JJAA COc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 1063637 UCLNZGQWGUFSRP-UHFFFAOYSA-N 472.177 4.714 0 50 JJAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1131359 CKCDFPMRJOVFCO-LJQANCHMSA-N 479.602 4.601 0 50 JJAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc21 8681160 GNEJUACCNLTVQV-HWBMXIPRSA-N 472.585 4.986 0 50 JJAA O=C(C[C@@H](Nc1ccc(Br)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1 9371670 BKQPWWMFFWQKHC-GOSISDBHSA-N 472.360 4.990 0 50 JJAA Cc1nn(C)c(Cl)c1CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 11969839 ZNHHJVWASALNHV-SANMLTNESA-N 492.067 4.905 0 50 JJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(CC(C)C)nc(C)n2)CC1 11997983 BNAIABONICPPHL-UHFFFAOYSA-N 451.611 4.792 0 50 JJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2coc4c2C(=O)CCC4)C3)c1 12022101 JGQONJDTXIHFMG-SFHVURJKSA-N 461.489 4.849 0 50 JJAA COCc1c(C(=O)N2CCCC[C@@H]2c2cccnc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12080012 JEDBMQHPVMVQGR-RUZDIDTESA-N 494.599 4.727 0 50 JJAA CCn1cc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c(C)n1 12196385 YEAZICLEKMRYSV-DEOSSOPVSA-N 450.652 4.868 0 50 JJAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccccc1C(F)(F)F 12247780 YZAXNWOVKDDPAK-UHFFFAOYSA-N 483.519 4.963 0 50 JJAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 13387912 MRCQOMUQNDZXFV-GMAHTHKFSA-N 483.538 4.810 0 50 JJAA O=C(c1cc2nccc(-c3ccc4ccccc4c3)n2n1)N1CC[C@@H](C(F)(F)F)n2nccc21 13644418 NIMYXXJYDGLDEE-FQEVSTJZSA-N 462.435 4.900 0 50 JJAA COc1ccc(CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1OCc1ccccc1 19889644 VQMCYOFGJKJHGN-UHFFFAOYSA-N 492.616 4.618 0 50 JJAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)C1 20568971 JPYYQYZDLMXIMO-GFCCVEGCSA-N 497.853 4.868 0 50 JJAA COc1ccc(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc1-n1nc(C)cc1C 1775942381 GOHOZXUEIYBIIB-VWLOTQADSA-N 494.595 4.667 0 50 JJAA O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857702440 BJZGUEMJIOWSCA-RUZDIDTESA-N 473.621 4.574 0 50 JJAA CC[C@H](Nc1ncccc1S(=O)(=O)NCc1cccc(-n2nc(C)cc2C)c1)c1ccccc1 1875350328 IPIFDDMNLSEFCG-DEOSSOPVSA-N 475.618 4.926 0 50 JJAA O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1ccc(Br)c(Cl)c1Cl 1875357315 BGFBLFYKDLOCMW-OAHLLOKOSA-N 475.191 4.921 0 50 JJAA CC[C@@H]1C[C@@H](C)CN1c1nnc(-c2cc(Br)cc3c2CC(=O)N3C)n1Cc1ccccc1 2325812366 XKYYXJRDZKOBCU-VQIMIIECSA-N 494.437 4.900 0 50 JJAA NC(=O)N[C@@H](CC(=O)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1 2325825548 UTCVCSPCTHPSOZ-URXFXBBRSA-N 484.383 4.934 0 50 JJAA O=C(O)[C@@H](CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl)C1CCCCC1 2325851941 NPYKOOZKTILQGU-LPHOPBHVSA-N 455.382 4.984 0 50 JJAA O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 780566 GOOPVMJZBFHXGN-UHFFFAOYSA-N 476.496 4.804 0 50 JJAA Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 1070659 AWJQACXKTGWGQC-UHFFFAOYSA-N 497.580 4.928 0 50 JJAA CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(OC)cc1 1074730 YECOZRGTEPKGQU-UHFFFAOYSA-N 479.389 4.518 0 50 JJAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(OC)c2OCc2ccccc2)cc1 1126877 HRUDULAYUQDERE-DEOSSOPVSA-N 473.529 4.549 0 50 JJAA COC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 1133578 OOVNCSGGGCFTOE-UHFFFAOYSA-N 493.368 4.614 0 50 JJAA COc1ccc([C@H]2OC(=O)N(CCc3c[nH]c4ccccc34)[C@@]2(O)c2ccc(OC)cc2)cc1 1426949 QZXITDFYXPCLNO-XNMGPUDCSA-N 458.514 4.766 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)cc1OC 2245907 VWMUIOJZSBPURC-RPBOFIJWSA-N 456.477 4.647 0 50 JJAA C[C@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2 2320735 XJZITXWFRRCBNX-AFMDSPMNSA-N 452.554 4.650 0 50 JJAA CCc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccccc1 2857862 IDWNEJDEELVTDY-UHFFFAOYSA-N 486.977 4.523 0 50 JJAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1C 2885008 ISDFQSGJQCCTIX-HXUWFJFHSA-N 452.576 4.676 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1 2887305 WIYIDVZEBKNNMY-UHFFFAOYSA-N 466.603 4.957 0 50 JJAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 2965060 RTXNVWUCRAFUEJ-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA Cc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 2978973 ICPAVAXBWQVUHO-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 8438204 NBQUDMHJYNADAK-ZDUSSCGKSA-N 478.405 4.652 0 50 JJAA CCCc1c(C(=O)N[C@H](c2ccccc2)c2ccncc2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 11784352 JNGYEFRHLWUFRW-GDLZYMKVSA-N 495.579 4.801 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(Cc3cc(CN4CCCCC4)cs3)CC2)O1)c1ccccc1 12155507 JITGJNXTOBXEND-DEOSSOPVSA-N 467.679 4.678 0 50 JJAA COc1cc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc(OC)c1OC 12191112 FVYNPLFVAXADEC-FQEVSTJZSA-N 493.531 4.763 0 50 JJAA CC[C@H](C)n1cc(C(=O)NCc2ccccc2OC(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1 14881671 FPAXNZBHTDZCFN-KRWDZBQOSA-N 493.526 4.664 0 50 JJAA COc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 14993927 IUIIWGFRZYBNKD-DEOSSOPVSA-N 462.615 4.992 0 50 JJAA O=C(O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1N1CCCCC1 15799870 FJTHBENQDDYUPG-NBAFEDJBSA-N 478.548 4.772 0 50 JJAA CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 97974162 DTGZHCFJNDAHEN-POWYHZRHSA-N 466.622 4.640 0 50 JJAA biogenic,in-vitro CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)cc1 100721816 LDIQKLGDYAMPSG-LEAFIULHSA-N 491.499 4.961 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2cccc(C(=O)O)c2)N3)no1 217677474 BSSGAGJUKWPCTG-SFNVDDEJSA-N 479.558 4.779 0 50 JJAA COc1ccc([C@@H](CC(=O)NCCc2nc3ccc(F)cc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111383 RYJWIOKCZIDEAW-JOCHJYFZSA-N 484.531 4.845 0 50 JJAA Cc1cccc(C)c1OC[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)c1ccccc1 1875335012 OSYNNLWOFNMDHD-RPLLCQBOSA-N 496.611 4.968 0 50 JJAA O=C(Nc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 672559 XCKMOLMBDSYSPJ-ZBFHGGJFSA-N 466.261 4.953 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 1056315 FWHWYZHFXJPSDX-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA CO[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 1111730 CEFWADIFSTWTAR-FQEVSTJZSA-N 475.364 4.576 0 50 JJAA COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1145343 LFGNEAXMDPNLJC-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA Cc1cc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)ccc1Br 1149834 DGYVGTGCTNVTDT-UHFFFAOYSA-N 499.736 4.834 0 50 JJAA CN(CCc1ccccn1)C(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 1214164 KVZRDNHZYFORPR-UHFFFAOYSA-N 485.897 4.877 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1219307 GHTVCEDZGIGBEG-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA CCOc1cc(C=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(C)cc1 2762651 GYWYQYVFQRINHA-UHFFFAOYSA-N 471.145 4.749 0 50 JJAA O=c1[nH]c(CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)nc2ccccc12 9328652 QHGVTPHLVOFCEU-UHFFFAOYSA-N 463.346 4.917 0 50 JJAA COc1ccc2c(C)nc(N3CCC(C(=O)N4CCC[C@H](COc5ccc(F)cc5)C4)CC3)nc2c1 11813656 SKKCNAMTYUKGAV-FQEVSTJZSA-N 492.595 4.620 0 50 JJAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccccc2C(F)(F)F)c1=O 11982701 MDHMTUCDTGKBTQ-UHFFFAOYSA-N 477.527 4.640 0 50 JJAA CC(C)CN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(O)c(Cl)c3)CC2)C1=O 11997912 BYTLHRLZTNWBCQ-AREMUKBSSA-N 488.003 4.586 0 50 JJAA Cc1ccn(CCC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)n1 14882544 HZUPNZOYDROUQU-VWLOTQADSA-N 465.569 4.550 0 50 JJAA COc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)c1 20137490 HTSFFLKGORIPPA-UHFFFAOYSA-N 453.542 4.898 0 50 JJAA aggregator CC(=O)c1cc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cs1 20351661 JBZHVAUXDOICSQ-NRFANRHFSA-N 451.558 4.756 0 50 JJAA COc1cc(OC)cc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)c1 170615217 HLWMAMJTFPXFKF-OAQYLSRUSA-N 481.936 4.756 0 50 JJAA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccc(Cl)cc5)c(O)c43)c(=O)c2c1 263585058 DQNJMSXFGSMEPP-KRWDZBQOSA-N 476.868 4.833 0 50 JJAA biogenic CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O 309707193 IDKGLWFAJDYWIP-SBUREZEXSA-N 480.561 4.625 0 50 JJAA O=C(Cc1csc(-c2ccc(F)cc2)n1)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775968539 POMMEXRWJLVHRN-UHFFFAOYSA-N 463.578 4.967 0 50 JJAA COc1cc(/C=C/C(N)=O)cc(I)c1OCc1c(Cl)cccc1Cl 1776111112 ASSNHZZMQHUYOL-AATRIKPKSA-N 478.113 4.684 0 50 JJAA CC(C)C[C@@H](Cc1ccn(C(C)C)n1)C(=O)Nc1cc(Br)ccc1C1=NCCO1 2325824188 SLRKMYYSUFXYCF-INIZCTEOSA-N 461.404 4.847 0 50 JJAA CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1 633496 BQYAAEIKOMOYHT-UHFFFAOYSA-N 461.543 4.524 0 50 JJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 1121588 WOGAJHUWGXJGRA-UHFFFAOYSA-N 471.464 4.959 0 50 JJAA CSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccc(Br)cc1-2 1159664 ZZBIMBRZJYWREF-SFHVURJKSA-N 467.352 4.916 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2c(F)cccc2Cl)cc1 1163937 VVRBMISXFLWSIV-UHFFFAOYSA-N 495.403 4.948 0 50 JJAA O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc(Br)ccc1Cl 1180107 WWLNAUCVODTXPY-UHFFFAOYSA-N 486.782 4.963 0 50 JJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1 2168963 JHNDAGUNFMPKBH-UHFFFAOYSA-N 464.385 4.713 0 50 JJAA NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2 2485398 FQLZALSMDBYOPL-UHFFFAOYSA-N 467.501 4.625 0 50 JJAA CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3cc4c(cc23)OCCO4)cc1 2715794 VBBFZDWBIVMUNA-UHFFFAOYSA-N 489.549 4.777 0 50 JJAA O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1 2827331 RUZGBXCOBCBJNQ-UHFFFAOYSA-N 450.574 4.707 0 50 JJAA Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)ccc1Br 2830443 PTDNZRQOBSWIQM-UHFFFAOYSA-N 451.777 4.937 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2857517 FPBXLFFPYNDKBF-UHFFFAOYSA-N 480.920 4.769 0 50 JJAA O=C(N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1 2880326 SRJILMNQOFHBFH-LBPRGKRZSA-N 475.566 4.891 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)Cc2cc3ccccc3s2)c(C)n1C[C@@H]1COc2ccccc2O1 12452095 XXPPTKIJVFWXHS-HXUWFJFHSA-N 474.582 4.792 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(F)cc3)cc12 14747576 RIOLLNPIYZBRJK-OXQOHEQNSA-N 482.556 4.738 0 50 JJAA O=C(C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1cccc2ccccc12)Oc1cccc2ccccc12 25558379 IWKNTUHXZNDIJH-SZPZYZBQSA-N 488.561 4.945 0 50 JJAA CCCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1 254451777 WOHOINZMJNAREH-UHFFFAOYSA-N 461.518 4.944 0 50 JJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2CC=CCC2)CC1 257371925 VHXINJOXAGUVHD-GJZUVCINSA-N 452.618 4.506 0 50 JJAA COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(C[C@H]1CCCN2CCCC[C@@H]12)C3 334160329 BDSJHIMDFHDIKI-DVECYGJZSA-N 460.574 4.885 0 50 JJAA COc1ccc([C@@H]2CCCN2c2ncnc3c2cnn3-c2cccc(Br)c2)cc1 1776002785 CZOCRJVPVSYGJM-FQEVSTJZSA-N 450.340 4.928 0 50 JJAA C[C@H](NC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1-c1ccc(Cl)cc1 1875334910 JXPOBUMEJUNPJO-SBUREZEXSA-N 494.016 4.798 0 50 JJAA Cc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccncc2)cc1 1003235 ICLGIWAQXJBTIQ-OAQYLSRUSA-N 464.978 4.575 0 50 JJAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 2817290 MLQDLMZTBDXQRP-UHFFFAOYSA-N 466.525 4.907 0 50 JJAA CC[C@@H](Sc1nnc(COc2ccccc2C)n1C)C(=O)Nc1ccc(Br)cc1 2836691 ZYVMXGCWQUNICV-GOSISDBHSA-N 475.412 4.974 0 50 JJAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 2846323 LOFGGHHWIVVTBB-UHFFFAOYSA-N 466.603 4.771 0 50 JJAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CC[C@@H](C)C3)cc1 5948947 GVDLVURNXPKTCN-QGZVFWFLSA-N 463.603 4.778 0 50 JJAA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 8407813 HAPUWEPEWAKNMY-RUZDIDTESA-N 458.514 4.516 0 50 JJAA CN(C(=O)Cn1cccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11813425 ONKBJBPQDOURMA-DEOSSOPVSA-N 498.549 4.524 0 50 JJAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccc3c(c1)OCO3)C2 11910461 YAFWQBCOVFVSRR-JOCHJYFZSA-N 480.973 4.810 0 50 JJAA C[C@@H](c1ccon1)N(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 11995550 ZHDRGYPDWVVFGN-INIZCTEOSA-N 454.534 4.517 0 50 JJAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(C)cc3)CC2)[C@H]1OCc1cccnc1 12247941 KLLCTFUILPQLFB-IZLXSDGUSA-N 483.612 4.730 0 50 JJAA CCN1CCC(Nc2cnc3c(c2)c(NC(=O)c2ccco2)c(C(=O)OC)n3CCC(C)C)CC1 14741003 DWJQMRJSZPICOL-UHFFFAOYSA-N 481.597 4.611 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](N(C)CCc2ccccc2)C4)cs1 14987437 ZRXFHCBPIVOWTO-LPHOPBHVSA-N 464.660 4.864 0 50 JJAA Cc1ccc(N2CCN(C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)c(C)c1 16319395 JWAZZBGPJFOMSM-QHCPKHFHSA-N 469.423 4.781 0 50 JJAA O=C1C[C@@H](Sc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@@H](Sc3ccccc3)C2=O)cc1 101728929 XPYDWUUKUDXGJV-FGZHOGPDSA-N 488.590 4.535 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239331234 KIQJYNNGSDXKOC-LZNKSJHBSA-N 477.516 4.819 0 50 JJAA COc1ccc(/C=C/CN2CCc3c(cnc(C)c3CNC(=O)c3cc4ccccc4[nH]3)C2)cc1 299799829 UCPQEBZNSNQRFI-AATRIKPKSA-N 466.585 4.881 0 50 JJAA Cc1cc(NC(=O)N[C@@H](C)c2ccc(N3CCCNC3=O)cc2)nn1-c1cccc(Cl)c1 1466014258 KFBCWUHSMKMRSR-INIZCTEOSA-N 452.946 4.637 0 50 JJAA COc1ccc(CNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1178896 WFIDCPXHJUINHZ-UHFFFAOYSA-N 493.412 4.509 0 50 JJAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)oc1NCCCn1ccnc1 6250835 YXJQPPQQGLOUFZ-UHFFFAOYSA-N 460.918 4.666 0 50 JJAA CCOc1ccc(N2C(=O)[C@H](C)S[C@]23C(=O)N(CN2CCc4ccccc4C2)c2ccccc23)cc1 12411816 SPFZXYOEKKUHOV-AFJIDDCJSA-N 499.636 4.769 0 50 JJAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N2)cc1 13387914 MRCQOMUQNDZXFV-FYYLOGMGSA-N 483.538 4.810 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3ccccc3)cnc2n1CCc1ccccc1 14537635 BSVZUYRMKWXARF-DEOSSOPVSA-N 498.583 4.795 0 50 JJAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)CSc2ccccc2)C3)c2ccc(C)nc12 14744228 RKIVTKRRRQNUBD-UHFFFAOYSA-N 485.609 4.595 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccs3)cnc2n1CC(C)C 14744337 GEPRRMDLHLBGGY-UHFFFAOYSA-N 452.536 4.998 0 50 JJAA O=C(N[C@H](c1ccccc1)c1ccncc1)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 14881838 RIPLGHXVBUBZKS-AREMUKBSSA-N 484.600 4.504 0 50 JJAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(O)c1 14964282 GYHSTQISFXVSKC-RPBOFIJWSA-N 468.569 4.765 0 50 JJAA O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 136597768 RYLMNLLUZMAHIX-PWRODBHTSA-N 455.297 4.750 0 50 JJAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)N1c2ccccc2C[C@@H]1C 229299566 IJYICYVACVMLFS-XYJFISCASA-N 495.670 4.584 0 50 JJAA Cc1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(OC(F)F)cc1 485002684 AVLJLEQLWDGFHP-UHFFFAOYSA-N 472.922 4.786 0 50 JJAA C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O 1848443726 UIYLAWWWFYWOAN-UBQPPTACSA-N 488.709 4.658 0 50 JJAA COc1c(Br)cc(Br)c2nc(NC(=O)C3CC(n4ccnc4)C3)sc12 1875356115 GCXRGUGWYNDBDQ-UHFFFAOYSA-N 486.189 4.616 0 50 JJAA C[C@@H](NC(=O)NCc1cn(-c2ccccc2)nn1)c1nc(-c2ccc(Br)cc2)cs1 1875359233 YTTZWAFQQGYXIW-CQSZACIVSA-N 483.395 4.714 0 50 JJAA C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1 1875387090 NQZPCTWJLLTANT-QHCPKHFHSA-N 484.959 4.779 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)Cc2ccccc2)cc1C 1071785 BFVXPGRSAYBPQJ-UHFFFAOYSA-N 470.616 4.555 0 50 JJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2cccc(Br)c2)NC(=S)N1 1218728 TVLKCEGVJNRTIO-KRWDZBQOSA-N 450.789 4.842 0 50 JJAA CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(OC)c(OC)c3)cc12 1251283 GZXJVANAZUPLOC-UHFFFAOYSA-N 463.280 4.917 0 50 JJAA biogenic Cc1ccc(Cn2ncc3c(N4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)ncnc32)cc1 1473024 GXWPYWOMCCRBBO-UHFFFAOYSA-N 467.404 4.812 0 50 JJAA COc1c(Br)cc(Br)cc1/C=c1\sc2nc3cc(C)c(C)cc3n2c1=O 2911075 KYUNNAYKIUZPCZ-APSNUPSMSA-N 494.208 4.607 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C(C)C)cc2)cc1 2979734 QYBHRDOJDHTGOM-UHFFFAOYSA-N 450.604 4.939 0 50 JJAA COc1ccccc1-c1cc2nc(C)c(CCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c(C)n2n1 8830032 ZNKHLNUDLBFNNY-QGZVFWFLSA-N 486.572 4.603 0 50 JJAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 9125038 DCCAWCAPHWCHHE-UHFFFAOYSA-N 461.518 4.517 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)C1=O 9258973 LAHQFYJGIICCKU-UDWIEESQSA-N 475.950 4.917 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cccc(C)c4C)cc3)CC2)cc1 9669118 VUPMLYVDELMVGH-UHFFFAOYSA-N 457.574 4.592 0 50 JJAA Cc1ccc(S(=O)(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)cc1 12056967 IKQCNUXRHBOYKO-QFIPXVFZSA-N 493.625 4.969 0 50 JJAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12159283 RBHDKKTUBGCCFE-MUUNZHRXSA-N 487.644 4.782 0 50 JJAA COc1ccccc1C(=O)NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 12371725 BYBNBJSRNGBMIH-UHFFFAOYSA-N 494.476 4.821 0 50 JJAA CCC(CC)CNc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1ccc(OC)cc1 14530993 DPNIXEDMGIQFKZ-UHFFFAOYSA-N 466.582 4.881 0 50 JJAA CC[C@@H](C)n1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14954676 BXBFMTUVXXYYOE-QGZVFWFLSA-N 493.526 4.664 0 50 JJAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccco5)CC4)ccc3o2)cc1OC 14971348 UHTPTLZIGMAAHT-UHFFFAOYSA-N 476.529 4.779 0 50 JJAA Cc1c(C(=O)N[C@H](c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2ccccc2F)n1 14993290 FUIMPHCSGVJJHH-RUZDIDTESA-N 464.504 4.691 0 50 JJAA O=C(c1cn2ccsc2n1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 15002068 YOLMYSSKBBVTIS-UHFFFAOYSA-N 498.564 4.941 0 50 JJAA COc1cccc(-n2c(CNC(=O)C3CC3)nnc2SCc2cccc(C(F)(F)F)c2)c1 15071228 NTOZNUHWSYCZBF-UHFFFAOYSA-N 462.497 4.613 0 50 JJAA CCOc1ccc(C(O)(C(=O)NCCCCOc2ccccc2)c2ccc(OCC)cc2)cc1 16676226 JQVVKXYGOUKFHJ-UHFFFAOYSA-N 463.574 4.695 0 50 JJAA Cc1sc2[nH]c(=S)n(NC(=O)[C@@H](C)Oc3ccc(F)cc3F)c(=O)c2c1-c1ccccc1 20295161 AVAGDBHJZLHUSK-LLVKDONJSA-N 473.526 4.912 0 50 JJAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101074170 AEBCCGBKOBQETB-HZVDNRATSA-N 487.781 4.691 0 50 JJAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101683852 PAQUWSXKTPIDRV-YZVOILCLSA-N 486.943 4.859 0 50 JJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257346884 CQMZFUHXKMOZCK-RDIXRQJPSA-N 490.637 4.800 0 50 JJAA CCCS(=O)(=O)c1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1 2325820235 IRYPKFMTJPUUEF-UHFFFAOYSA-N 476.447 4.621 0 50 JJAA COc1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)cc1COc1ccc(Cl)c(C)c1 652721 UQWVDTWVWNXVJT-NRFANRHFSA-N 474.838 4.657 0 50 JJAA C[C@H](Oc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)Nc1ccc(Br)cc1 937772 ITFLAUFRZDZAPN-INIZCTEOSA-N 453.336 4.785 0 50 JJAA COc1cc(NC(=O)c2cccc(Br)c2)c(OC)cc1NC(=O)c1ccccc1 1140278 QWJPUVVKNMXYNF-UHFFFAOYSA-N 455.308 4.971 0 50 JJAA O=C1O[C@@H]2C=CC(Br)=C[C@H]2C=C1C(=O)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2 2873274 DQBJPQJPOVXEGN-VZDNWZCBSA-N 494.410 4.829 0 50 JJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(F)c(F)cc2F)O3)n1 12053439 PWVHOXCMIHECDS-GFCCVEGCSA-N 465.884 4.670 0 50 JJAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 12099295 QAJBTWNDBAJPJL-MHZLTWQESA-N 495.627 4.988 0 50 JJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3cncs3)CC2)cc1OC 12242354 ZVLDHQQIUKLESA-UHFFFAOYSA-N 466.538 4.793 0 50 JJAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1nc(-c2ccccc2)cs1)C3 14984911 VHMFNUGPDAGDFQ-QGZVFWFLSA-N 450.633 4.885 0 50 JJAA CCOc1ccccc1N1C(=O)/C(=C\c2cc(Br)c(OC)c(OCC)c2)NC1=S 20190147 YJSXKYAIMONQEH-RVDMUPIBSA-N 477.380 4.517 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccn(Cc4ccc(Br)cc4)n3)sc21 20616041 BPEIKVPFFMTHGY-UHFFFAOYSA-N 484.301 4.913 0 50 JJAA O=[N+]([O-])c1cc(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c([N+](=O)[O-])cc1C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 247431598 USLOEHVJCAUSRW-IMKCDHRRSA-N 468.550 4.668 0 50 JJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CCCCC1 674386 VCQOKAQMSQFNLH-HOCLYGCPSA-N 457.294 4.932 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OC 1104103 ALKBZJNFVDCMOO-BOPFTXTBSA-N 495.338 4.935 0 50 JJAA Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1173596 YVZZIELQXOTSIW-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)no1 2135607 MXYJAXLNPPFCLA-UHFFFAOYSA-N 492.582 4.578 0 50 JJAA Cc1ccc(C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1I 2832990 OHTBTMBFFWKRFT-UHFFFAOYSA-N 490.366 4.912 0 50 JJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1 2859600 QSJHENFSZPKBEN-UHFFFAOYSA-N 451.777 4.937 0 50 JJAA CC(C)CC(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 2952034 LSGYOOLWQBFGAW-GFCCVEGCSA-N 461.640 4.594 0 50 JJAA CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCCOc1ccc(C2CCCCC2)cc1 8439731 KXSMPESSZSLCLA-XMMPIXPASA-N 454.636 4.781 0 50 JJAA COc1ccccc1CCC(=O)N1CCC2(CC1)C[C@H]2C(=O)Nc1ccc2sc(C)nc2c1 12281649 GGVZPXHNJGFUBU-FQEVSTJZSA-N 463.603 4.813 0 50 JJAA COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 16391887 QZXAFYNMRKEYKI-UHFFFAOYSA-N 489.597 4.505 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)cc(Cl)c2)cc1 101667823 INLIENHOSRELNG-QYWGDWMGSA-N 467.418 4.802 0 50 JJAA CCOc1cc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc(OCC)c1OCC 169753780 NYPXPCRDNRPWQF-FQEVSTJZSA-N 499.011 4.935 0 50 JJAA COc1cccc2c1O[C@]1(C(=O)Nc3ccc(Br)cc31)N1N=C(c3ccc(F)cc3)C[C@@H]21 170619020 CIIFWZLEVYRFFY-GBXCKJPGSA-N 494.320 4.945 0 50 JJAA COc1cc2c(cc1OC)[C@H](C)N(C(=O)[C@H](C)Oc1cc(C)cc3oc(=O)c4c(c13)CCC4)CC2 888105557 QFTOSEWGBZXQSJ-IRXDYDNUSA-N 477.557 4.521 0 50 JJAA COc1cccc([C@@H](Cc2cc(C)cc(C)c2)NC(=O)Nc2ccc3[nH]c(C(N)=O)cc3c2)c1 1311084389 AMJNKVAMKYIEME-XMMPIXPASA-N 456.546 4.998 0 50 JJAA Cc1nn(C)c(C)c1CCOc1c(-c2ccc3c(c2)c(CN(C)C)nn3C)ccc(F)c1F 1775953773 SOXNKJCQBRQUMS-UHFFFAOYSA-N 453.537 4.552 0 50 JJAA Cc1oc(-c2ccc(Cl)c(Cl)c2)nc1-c1nc([C@H](C)CNC(=O)CCc2ccn(C)n2)no1 1875358867 LYAVFZDIBUGOCO-GFCCVEGCSA-N 489.363 4.593 0 50 JJAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 630982 ACPBDPCAGZDJFQ-HZPDHXFCSA-N 454.514 4.587 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)cc1 1113628 HPEXBDCGMLDULU-UHFFFAOYSA-N 459.365 4.740 0 50 JJAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1 1135616 SKWVZMDFVQVHJD-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA CS(=O)(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1 1252555 MQIGSTBDMLXOKM-QFIPXVFZSA-N 477.973 4.959 0 50 JJAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2132486 QZCTXDSCFWPDDC-UHFFFAOYSA-N 457.379 4.576 0 50 JJAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 2153636 HRNOFQNWBIEAOO-UHFFFAOYSA-N 472.592 4.571 0 50 JJAA Cc1nn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c(C)c1Br 2800399 YVFCESVKQHVGEQ-UHFFFAOYSA-N 499.376 4.754 0 50 JJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Br)cc1 8442468 KYLUULMZGJSQKL-XKZIYDEJSA-N 493.382 4.807 0 50 JJAA CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1 8714581 HKIJBYIQJPZSHN-GZTJUZNOSA-N 461.337 4.523 0 50 JJAA CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)c1ccc(OC)cc1 9304299 BZJGTNUTTAGYMZ-UHFFFAOYSA-N 458.971 4.506 0 50 JJAA CCOc1ccc2nc(N3CCCN(Cc4coc5ccc(Cl)cc5c4=O)CC3)nc(C)c2c1 11787459 BOVZQWOBPYXICJ-UHFFFAOYSA-N 478.980 4.809 0 50 JJAA COc1cc(Cl)c(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1OC 12042480 JCFNZRFRUDXPHJ-GOSISDBHSA-N 477.074 4.715 0 50 JJAA CC(C)C[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)C(=O)OCc1ccccc1 12382160 JWLBYCBWWKCIAV-GTRUEHEQSA-N 494.975 4.978 0 50 JJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CC(C)C 14531775 SGJWTMNPQZWIMW-SFHVURJKSA-N 480.609 4.622 0 50 JJAA Cc1csc(CN(C)[C@@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)n1 14990482 UYJPPGSIPUQJLA-GOSISDBHSA-N 468.623 4.594 0 50 JJAA Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5ccc(Cl)c(C(=O)O)c5)o4)c(=O)n3c2c1 16676222 HFYHPRVQAZPVTK-GRSHGNNSSA-N 450.903 4.685 0 50 JJAA O=C(c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(Cc2ccccc2)CC1 19891653 QWZBAPZHLHQQRQ-WMZOPIPTSA-N 493.917 4.748 0 50 JJAA Cc1ccc(-n2c(/C=C3/C(=O)Nc4ccc(Br)cc43)nc3ccccc3c2=O)cc1 32609531 DSSPIEBHNGYRLG-CPNJWEJPSA-N 458.315 4.949 0 50 JJAA COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1OC 55307039 VBETXFULEVDXHI-QFIPXVFZSA-N 482.650 4.707 0 50 JJAA COc1ccc(N2C(=O)C[C@H](SC(=N)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)C2=O)cc1 100511492 ZKVNEUJUGDPZNB-ZEQRLZLVSA-N 484.581 4.846 0 50 JJAA Cc1c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)nnn1-c1ccc(OC(F)F)cc1 252508133 XDRBMGGGWBQCLP-UHFFFAOYSA-N 480.349 4.555 0 50 JJAA CCOC(=O)COc1cccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C(=O)c2cccs2)c1 253432989 QOCCKJQDSFWVCE-QFIPXVFZSA-N 464.543 4.690 0 50 JJAA O=C(Oc1cccc(C(=O)N2CCc3ccccc3C2)c1)C1CCN(c2nc3ccccc3o2)CC1 751182424 HUGSWIOHCRGLKT-UHFFFAOYSA-N 481.552 4.848 0 50 JJAA C[C@@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)Nc1ccc(N2CCCC2)cc1 856994202 LVQHGAYTJMGPSH-BCHFMIIMSA-N 484.552 4.925 0 50 JJAA O=C(NCc1nc2cccc(Br)c2[nH]1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325849781 ABGBWHPACUVYSF-UHFFFAOYSA-N 499.756 4.948 0 50 JJAA CC(=O)COC(=O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)c1 991904 UUDBRVHTJQJLMY-UHFFFAOYSA-N 494.297 4.788 0 50 JJAA CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 1144139 BKKMJAOFBASCKM-UHFFFAOYSA-N 478.405 4.574 0 50 JJAA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1 1408938 ORGLKHMSTHCTLD-UHFFFAOYSA-N 480.391 4.927 0 50 JJAA O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1ccc(Cl)c(Cl)c1 1852569 SDIFHOAQAPILEY-UHFFFAOYSA-N 456.325 4.668 0 50 JJAA Cc1c(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)oc2ccccc12 2533866 TXRKCDZIRUVMIL-HAHDFKILSA-N 465.534 4.999 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc(C(=O)OC)c1C 2849879 GVHKVKBAVAVOJC-JTQLQIEISA-N 460.335 4.733 0 50 JJAA CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)Nc2ccc(C)cc2)CC1 8603346 TYGAUSZWZNKNFK-UHFFFAOYSA-N 465.619 4.942 0 50 JJAA Cc1nc2scc(-c3ccccc3)c2c(=O)n1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2 9090431 MWHLWHIZXRNMMW-UHFFFAOYSA-N 478.643 4.594 0 50 JJAA COCCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)cc2nc(-c3ccccc3)n(C)c12 11786531 HMKWNKVRRUBLIV-RUZDIDTESA-N 497.599 4.978 0 50 JJAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3ccc(F)cc3)n2C)cc1 12282298 LPQWZDPHYDZILW-QHCPKHFHSA-N 476.577 4.969 0 50 JJAA CC(=O)Oc1ccccc1-c1nc2s/c(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2n1 12380053 GAMPRAVZDNTGHC-RGVLZGJSSA-N 498.347 4.858 0 50 JJAA Cc1nc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cs1 12450142 SJWIYYSIBGRLES-LJQANCHMSA-N 467.595 4.725 0 50 JJAA CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14542796 KZCGSWRGVQAOPI-UHFFFAOYSA-N 451.570 4.687 0 50 JJAA COc1ccc(CCN(C(=S)Nc2ccccc2)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 16677582 FQIPTNSMJZSFSN-QHCPKHFHSA-N 494.016 4.922 0 50 JJAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OCc3ccccc3)cc2)CN1Cc1ccc(Cl)cc1 19839206 KSFYOLIWMDMJIR-BDYUSTAISA-N 478.036 4.788 0 50 JJAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(C)c1C 20293917 WUKDXMSCYPUHTO-HZPDHXFCSA-N 478.680 4.696 0 50 JJAA Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 20996019 PVMKTBGBOKQUBG-KRWDZBQOSA-N 456.999 4.869 0 50 JJAA COc1cc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC 84615765 JVRRRKAXHMGUHZ-JIKIWWBOSA-N 470.585 4.882 0 50 JJAA in-vitro CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 137585581 SAUGHSSSYMBPSC-ISJGIBHGSA-N 492.959 4.794 0 50 JJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 257349640 PQSLSYAVSPJIHL-XCJOKISPSA-N 460.611 4.524 0 50 JJAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)O[C@H](C)C(=O)Nc3ccc4nc(O)[nH]c4c3)c2c1 729345770 TYNUCDNEVPUFBE-MRXNPFEDSA-N 466.497 4.976 0 50 JJAA O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 673921 HBAZLEWXCAGMKX-UHFFFAOYSA-N 493.326 4.736 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 675044 QZHVNWDEGFACIQ-MOPGFXCFSA-N 458.440 4.972 0 50 JJAA O=C(Nc1ccncc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827073 BCPRSDPYYCKLDH-UHFFFAOYSA-N 468.258 4.886 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2CCCCC2)cc1 979700 UHNYYIYHEFCRBA-UHFFFAOYSA-N 454.514 4.976 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)Nc2ccccc2F)c1C 1027220 PYJINLIMMHTVJN-UHFFFAOYSA-N 486.521 4.894 0 50 JJAA COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc(C)cc3)c2)c2ccccc12 2397388 CPFPYGHKOSFFSF-UHFFFAOYSA-N 454.530 4.703 0 50 JJAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccc(COc2ccc(Cl)cc2)c1 2763952 RUYFMKMASLOZIC-UHFFFAOYSA-N 450.922 4.644 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCc1ccccc1 2975971 XLDCHOFYDLUVII-UHFFFAOYSA-N 477.413 4.543 0 50 JJAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 8995175 SJYAHBZSMSHSIC-IUODEOHRSA-N 471.233 4.857 0 50 JJAA COc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(F)c2)cc1Br 9968626 QROJOZHBOPDFOU-UHFFFAOYSA-N 497.364 4.790 0 50 JJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC[C@H](c3nncn3C)C2)c(C)s1 19739870 IKQBMWUFEFZRLZ-SFHVURJKSA-N 450.587 4.865 0 50 JJAA Cc1ccccc1[C@@H](C)c1noc(C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1 252484081 FNSSGBTWFYCDTM-LJQANCHMSA-N 465.619 4.977 0 50 JJAA O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC(c2c[nH]c3ncccc23)CC1 410057534 LCHJVCKDXKCAGP-UHFFFAOYSA-N 451.530 4.809 0 50 JJAA Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1C 2325820434 VWYVJVGHCPIQRN-UHFFFAOYSA-N 469.434 4.512 0 50 JJAA COC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc(C)c1C 995920 GSEKXXGMBVGMGP-UHFFFAOYSA-N 464.425 4.725 0 50 JJAA CCc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 1139505 FMCVNTSGDOXADK-UHFFFAOYSA-N 458.967 4.745 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 1150155 AQHNOOFJBIHRDR-UHFFFAOYSA-N 450.560 4.648 0 50 JJAA COC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(Br)c2)sc2c1CCCC2 1807917 HGNGDZZTRDRANO-CSKARUKUSA-N 450.354 4.837 0 50 JJAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1OC 2820756 KRTNVHYAWYKEFY-UHFFFAOYSA-N 464.385 4.713 0 50 JJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 2920791 TVLDEDZVJFADBK-QFIPXVFZSA-N 466.563 4.876 0 50 JJAA Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 2982304 SZPXSKWPZGTJOL-UHFFFAOYSA-N 489.062 4.893 0 50 JJAA CCOc1ccc(C2C(C(=O)OC)=CN(CC34CC5CC(CC(C5)C3)C4)C=C2C(=O)OC)cc1 8868773 OCSOLASXSFNKMG-UHFFFAOYSA-N 465.590 4.815 0 50 JJAA COc1ccc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)c(OC)c1 12078496 GQLDDPDHRSCLRS-UHFFFAOYSA-N 450.520 4.662 0 50 JJAA CN(CCC1CCOCC1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12298774 YVVJGZKCQVTGKQ-UHFFFAOYSA-N 450.623 4.661 0 50 JJAA COc1ccccc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)Cc1cccs1)[C@@H]2OC 14889034 LDXQYMJUDYAKJV-SXOMAYOGSA-N 476.642 4.719 0 50 JJAA O=C(C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCCC(c1ccccc1)c1ccccc1)c1ccccc1 14995079 ZHPMESVZIKLTBS-HHHXNRCGSA-N 480.608 4.836 0 50 JJAA Cc1ccc(C)c(N2CCN(C(=O)c3c(C4CC4)n(Cc4ccc(F)cc4)c(C)cc3=O)CC2)c1 15002218 LQSQQEOQWBPKLT-UHFFFAOYSA-N 473.592 4.801 0 50 JJAA Cc1nc([C@@H](C)NC(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)cs1 15071465 VZLRXAAKCVFGQL-CYBMUJFWSA-N 450.593 4.833 0 50 JJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(C(C)(C)C)cc2)CC1 16399468 FKIQWSMLURXWQQ-UHFFFAOYSA-N 458.002 4.714 0 50 JJAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)c2)c(C)c1 20204869 VVTWEBOEFAEBFD-UHFFFAOYSA-N 497.574 4.843 0 50 JJAA COc1ccc([C@@H]2Oc3ccc(OC)cc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 25783952 TZYIFPNGTWGITP-RPBOFIJWSA-N 456.477 4.647 0 50 JJAA Cc1ccc(-c2cc(N3CCCN(C(=O)[C@H](C)Oc4cccc(Cl)c4)CC3)[nH]n2)cc1C 169753142 FAGBPBSWCWQPPE-IBGZPJMESA-N 452.986 4.853 0 50 JJAA C[C@@H]1C[C@H](c2ccc(Br)cc2)CN1Cc1nnc(C(=O)Nc2ccccc2)s1 1460612531 VTCNGHSECCILIU-ZBFHGGJFSA-N 457.397 4.931 0 50 JJAA CCc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 647853 WAZJOSSNODVTNT-UHFFFAOYSA-N 482.602 4.717 0 50 JJAA COc1ccccc1NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC 1195795 NYJXPSVLUYMQNW-HMMYKYKNSA-N 481.346 4.876 0 50 JJAA O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 2960823 LMFQZPXKYREFDD-RGEXLXHISA-N 484.327 4.561 0 50 JJAA COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2N1 9410629 ZOZHAFBCRAEYGH-FPOVZHCZSA-N 456.468 4.751 0 50 JJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1 12467709 CNIUQKDRGHPCEU-SJORKVTESA-N 496.921 4.520 0 50 JJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 19892133 NCBVQYPYFQXYAQ-ZEQRLZLVSA-N 468.594 4.602 0 50 JJAA Cc1cc(OCc2ccc(-c3n[nH]c(=S)n3CCCN3CCOCC3)cc2)ccc1Cl 20028649 PJMOZZBATYKDRD-UHFFFAOYSA-N 459.015 4.871 0 50 JJAA CC(=O)c1ccc2ccccc2c1OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239331236 KIQJYNNGSDXKOC-YDWVBLCLSA-N 477.516 4.819 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c1C 239339093 LRLCPHPZBMLALS-HAGYDGCBSA-N 491.385 4.876 0 50 JJAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)C1=O 253395137 GHOSFJWXRHLOGU-DDPIWETOSA-N 482.584 4.530 0 50 JJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 257346970 JVPOBDYNYZIHLF-UUEKUPKMSA-N 492.653 4.894 0 50 JJAA Cc1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1 828057 URCCDYPAWJFPHK-UHFFFAOYSA-N 454.271 4.586 0 50 JJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1OC 836958 QGRARDGZQVGNAO-INIZCTEOSA-N 497.231 4.770 0 50 JJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 958069 FWFRTZYFCGHQEP-ZDUSSCGKSA-N 482.945 4.868 0 50 JJAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCCCC2)cc1 1099307 CQPXWFZIVIRJDO-UHFFFAOYSA-N 464.587 4.717 0 50 JJAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 1167127 AEMISWJONCMATG-UHFFFAOYSA-N 493.810 4.932 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C)c(Cl)c2)cc1 1173685 DHYUIFMMBYOFBH-UHFFFAOYSA-N 456.995 4.777 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1201114 GIVXXLFDEDCYDT-UHFFFAOYSA-N 472.994 4.529 0 50 JJAA Cc1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 1219387 YFPIZXBZSNGEPO-UHFFFAOYSA-N 459.365 4.592 0 50 JJAA C[C@@H]1CCc2sc3ncnc(N4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)c3c2C1 1246388 BGXKDGSZFBQSSH-CYBMUJFWSA-N 497.473 4.634 0 50 JJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1OC 2245906 VWMUIOJZSBPURC-LOSJGSFVSA-N 456.477 4.647 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)sc2c1CCCC2 2978984 HFZGGSGHPHVNLU-UHFFFAOYSA-N 497.436 4.702 0 50 JJAA Cc1cc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)ccc1Br 2982158 SLQATCWCTFGPES-UHFFFAOYSA-N 499.736 4.834 0 50 JJAA Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)on4)s3)CC2)c1 8602669 ZCSCNQIPKLJHDX-UHFFFAOYSA-N 471.526 4.550 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)/C=C/c2ccccn2)O3)c1 12080092 PEKPXUVGGNGFLW-AQDCRGGLSA-N 450.922 4.552 0 50 JJAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N(C)[C@@H](C)c3cccs3)c21 15069458 NZUDPDQNCKLOBT-INIZCTEOSA-N 477.590 4.598 0 50 JJAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc(Oc2ccccc2)cc1 16425602 NOSKDPWPZMSXQT-UHFFFAOYSA-N 486.977 4.934 0 50 JJAA CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC[C@H](O)CN3CCN(Cc4ccccc4)CC3)cc12 22229467 MNXGUAYHMMEUNB-HHHXNRCGSA-N 497.639 4.699 0 50 JJAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 1064504 PTOVTJMBRQBPTK-UHFFFAOYSA-N 453.930 4.577 0 50 JJAA COc1ccc2[nH]c(C)c(CCNC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccco5)nc34)c2c1 1088726 OVHPMYMDBPKIEO-UHFFFAOYSA-N 483.450 4.779 0 50 JJAA C[C@@H](NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@H](C)c3ccccc3)cccc12)c1ccccc1 1089977 RLHPNFPFPPWBAZ-WOJBJXKFSA-N 494.638 4.919 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1OC 1101545 QLAPNSBWENDVPN-UHFFFAOYSA-N 483.553 4.718 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1 1130447 ZFLYRQCULBPBJQ-UHFFFAOYSA-N 471.937 4.548 0 50 JJAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(=O)c1ccc(F)cc1 1171456 IEWTXTXHNMZJCQ-UHFFFAOYSA-N 450.491 4.897 0 50 JJAA CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1 3820333 UYGZODVVDUIDDQ-UHFFFAOYSA-N 468.406 4.950 0 50 JJAA investigational CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Br)cc1 8984839 YCXNCILLKAKZEM-FRIJYXMCSA-N 476.411 4.532 0 50 JJAA O=C(NCCc1ccc(F)cc1)C1CCN(c2cccc3c2C(=O)N(CC2CCCCC2)C3=O)CC1 11839396 RYTWOTUGIJCPCV-UHFFFAOYSA-N 491.607 4.577 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1cccnc1)C2 12152414 XASFWFJINFCZGG-FQEVSTJZSA-N 459.493 4.651 0 50 JJAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccoc5)CC4)ccc3o2)cc1OC 12281989 FJMQPLORNQDAQL-UHFFFAOYSA-N 476.529 4.779 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O 14741434 LRDJCDUZICUKNY-UHFFFAOYSA-N 462.619 4.751 0 50 JJAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N(C)Cc4cccc5cnccc45)C3)nc(C)c2c1 14984185 TWGVWYRGVLSNMC-QFIPXVFZSA-N 469.589 4.760 0 50 JJAA Cc1ccc(C(=O)N(Cc2ccc(OCCCc3cccnc3)cc2)[C@H]2CCCCNC2=O)s1 14995888 UBYPJJFMWLEORW-DEOSSOPVSA-N 477.630 4.774 0 50 JJAA COc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)o1 20028661 SNNRMJMKNXDYJI-UHFFFAOYSA-N 485.378 4.588 0 50 JJAA COc1ccc(CN2CCC(NC(=O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1F 170648631 BQYAUAJPZBITMH-UHFFFAOYSA-N 464.537 4.786 0 50 JJAA O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCC[C@H](c2nc3ccccc3s2)C1 230079593 QJLGNTINFPMPTL-RBUKOAKNSA-N 455.649 4.745 0 50 JJAA CC(=O)N1C[C@@H](C(=O)Nc2cc(-c3cccc(C)c3)nn2-c2ccccc2)Oc2ccccc21 787392452 MIGLLDCJJPUJFR-VWLOTQADSA-N 452.514 4.600 0 50 JJAA CC(C)c1ccc2cc(C(=O)N3CCN(Cc4nc(O)c5c6c(sc5n4)CCCC6)CC3)[nH]c2c1 914470028 PWMLKWIJZZGRON-UHFFFAOYSA-N 489.645 4.838 0 50 JJAA Cc1cccc(-c2nc(CC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cs2)c1 1775942459 OPYVVULGSSQQCA-XYWHTSSQSA-N 459.615 4.992 0 50 JJAA COc1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c(OC)cc1Cl 678871 YEQJLAACUOKNGJ-UHFFFAOYSA-N 464.168 4.900 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 824237 NCOYGTWXHLZMKF-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2Cc2cccs2)cc1 1070837 WOJZBJBZTQDHJK-HXUWFJFHSA-N 469.950 4.776 0 50 JJAA O=C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2Cl)CC1 1122752 GCYIRPAOCLLHSQ-UHFFFAOYSA-N 461.176 4.611 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1 1159956 REKNGMRBIKZADU-UHFFFAOYSA-N 487.556 4.519 0 50 JJAA Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(I)c4)cc3C2=O)c1C 1178640 YXLZQXGRGJSKNK-UHFFFAOYSA-N 496.304 4.961 0 50 JJAA COc1cc2c(C(=O)N3CCOCC3)c(CSc3ccccc3)n(C)c2cc1Br 1428626 BPSQXJXCENFVTC-UHFFFAOYSA-N 475.408 4.714 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)c(Cl)c2)cc1 2978849 UDIWFBLSKQCCBY-UHFFFAOYSA-N 472.950 4.520 0 50 JJAA Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccccc2O)c(C)c1 9235212 HHCMALVJIZJMOY-UHFFFAOYSA-N 456.571 4.938 0 50 JJAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H](C)Cc3ccsc3)c21 11785260 BWFWWVJCPDXNHY-MRXNPFEDSA-N 482.631 4.588 0 50 JJAA CC(C)Cc1cc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)[nH]n1 12150942 JVCRRMOZGAGGJA-XMMPIXPASA-N 478.662 4.905 0 50 JJAA CCOC(=O)c1s/c(=N\c2cccc(C)c2)n(C(=N)Nc2nc(C)c3ccccc3n2)c1C 253495972 YDCKISFBWNQMNC-PNHLSOANSA-N 460.563 4.722 0 50 JJAA COc1ccc2c(C)c(CC(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)c(=O)oc2c1OC 334160801 MQVVRWFPBGNCRP-HSZRJFAPSA-N 497.551 4.638 0 50 JJAA O=C(N[C@H](Cc1ccnc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857781994 CQBVPBYNNGJYKM-HXUWFJFHSA-N 456.420 4.635 0 50 JJAA COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1OC 649020 ZLVHCRJVKAFKLA-UHFFFAOYSA-N 466.488 4.632 0 50 JJAA CC(=O)Nc1cccc(Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 721011 BJLODTCZQSMTGP-UHFFFAOYSA-N 481.560 4.880 0 50 JJAA biogenic COC(=O)c1ccc(Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1 955644 QDQTZQMGFJTWLL-UHFFFAOYSA-N 455.333 4.722 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccccc2OC)cc1 982847 RRBWHRJADZAPJN-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2CC)cc1 1129588 WEFKWWCBXMDEDO-OAHLLOKOSA-N 488.013 4.572 0 50 JJAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 1146175 RMGHBMDSPDWRNK-UHFFFAOYSA-N 466.603 4.962 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc(Cl)c(Cl)c1 1164283 RWJWAUNMOYZSLX-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc(C)cc2)cc1 1204193 BAOVGWKFRCXCQX-UHFFFAOYSA-N 468.600 4.754 0 50 JJAA Cc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 2835376 GPPDPBRMLICQJA-UHFFFAOYSA-N 473.392 4.587 0 50 JJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 6088425 XNJHSPUSTYIGPB-NSHDSACASA-N 472.375 4.657 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 9968545 LLMWJBZTHJLJTR-XDJZYPBNSA-N 457.913 4.999 0 50 JJAA COc1cc(OC)cc(C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)c1 11788128 OFJDECAOURJLLC-HSZRJFAPSA-N 489.568 4.882 0 50 JJAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 11969066 XKMULCQAAFFLJF-UHFFFAOYSA-N 491.632 4.542 0 50 JJAA Cc1cnc(-n2ncc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2C2CC2)nc1-c1cccs1 12047569 XQXSQHWUCYZIQU-PZJWPPBQSA-N 476.650 4.571 0 50 JJAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 16399825 ABEZNRFHZOZMTI-GOSISDBHSA-N 465.575 4.576 0 50 JJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1cccc(-n2cccn2)c1)CC3 20453328 KKYFVBXSSYEAEV-QHCPKHFHSA-N 495.652 4.924 0 50 JJAA C/C(Cl)=C/CON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188357 WHYSOFNAFFTHLZ-IIAZRHKJSA-N 474.382 4.507 0 50 JJAA COC(=O)[C@@H]1[C@H]([C@]2(C)CC[C@H](OC(C)=O)CC2=O)CC[C@]2(C)[C@H](OC(=O)c3ccccc3)CC[C@H]12 257359109 YMMQOEYGZAAUQL-RPRFHBJUSA-N 484.589 4.519 0 50 JJAA Cc1cc(C)n(Cc2ccc(C(=O)NC[C@H]3Cc4cccc(-c5ncccc5C)c4O3)cc2)n1 299756020 BNASYPLVZNXCCX-XMMPIXPASA-N 452.558 4.652 0 50 JJAA Fc1ccc(N2CCN(c3ccc(-c4noc([C@@H]5[C@H]6Cc7ccccc7[C@@H]65)n4)cn3)CC2)cc1 904639544 AIVYQTQXZPHURA-ZKMPZPQNSA-N 453.521 4.651 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H](CCNC(=O)c2cc3cc(Br)ccc3[nH]2)C1 1875309602 DUGPPKXYYCZXMA-AWEZNQCLSA-N 450.377 4.697 0 50 JJAA O=C(NCc1ccccc1)[C@@H](N=c1ccn(-c2ccc(Br)cc2)[nH]1)c1ccccc1 1875317669 HJRMNRAQAJVNCE-QHCPKHFHSA-N 461.363 4.526 0 50 JJAA CCn1c(O)nc2ccc(-c3nc(COC(C)(C)C)nn3[C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc21 1875349480 YXLLURCNKVNGDB-QGZVFWFLSA-N 484.601 4.517 0 50 JJAA Cc1ccc([C@H](O)c2cn(C34CCC(C(=O)N[C@H]5c6cc(C)ccc6C[C@@H]5C)(CC3)C4)nn2)cc1 2325853390 OHLXFKWZPJQCQA-JZYFTRKNSA-N 470.617 4.686 0 50 JJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(COCCc2ccc(Cl)s2)n1 2325863843 YQGIACJWRGRYGP-UHFFFAOYSA-N 466.744 4.815 0 50 JJAA Cc1ccc(Cn2c(Oc3ccc(C4CCCCC4)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 1078292 KPWSWSKRYNLSNG-UHFFFAOYSA-N 458.562 4.630 0 50 JJAA Cc1ccccc1N[C@H]1C[C@@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2c(C)cccc21 2291698 BKZZWFBTFVHKJL-DVECYGJZSA-N 453.542 4.878 0 50 JJAA Cc1cc2c(=O)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(C)nc2s1 2743841 GRDMKWNZICNMIC-UHFFFAOYSA-N 464.330 4.938 0 50 JJAA Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2778715 LPVSBTBDDLEDDF-UHFFFAOYSA-N 484.150 4.579 0 50 JJAA Cc1ccc(N2C(=O)[C@@H]3C(=O)Oc4ccc(Br)cc4[C@@H]3C3(CCCC3)C2=O)cc1 2864519 HYEQEJPIQSBNNK-MOPGFXCFSA-N 454.320 4.510 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)Nc1ccccn1)c1ccccc1Cl 6457156 TVJSBIJSIGLESZ-UHFFFAOYSA-N 477.689 4.844 0 50 JJAA O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(Br)ccc2OCc2ccccn2)N1 8740406 CGBMNTFDANGFBQ-REWPJTCUSA-N 478.346 4.593 0 50 JJAA biogenic O=C(C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc(Br)cc1 9926188 DZIXFLCTRFENBD-QLUGYHCRSA-N 462.343 4.970 0 50 JJAA CCC[C@@]1(C2CCN(C[C@@H](C)CCC=C(C)C)CC2)NC(=O)N(CCc2ccccn2)C1=O 11913198 OSSHIFXNQLXSIX-CUNXSJBXSA-N 454.659 4.809 0 50 JJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(C(C)(C)C)ccc1O 13946262 RGYNIJGVRFSMJU-UHFFFAOYSA-N 451.386 4.896 0 50 JJAA COCc1c(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 104358515 DDWAVCGJSPBAFZ-KCZVDYSFSA-N 467.009 4.531 0 50 JJAA CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)[C@](O)(C(F)(F)F)C1 229873387 REFPUEIFRXQLPG-RVSPLBMKSA-N 495.811 4.670 0 50 JJAA COc1ccc(CN(Cc2ccncc2)C(=O)Cc2csc(C)n2)cc1OC[C@H]1CCCCO1 299768295 SUYYGGZAFCYPRQ-HSZRJFAPSA-N 481.618 4.575 0 50 JJAA O=C(NCc1cccc(N2CCOC2=O)c1)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 919655565 SGCLLBGOTZIWLT-RAYWSRASSA-N 453.542 4.740 0 50 JJAA COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)ccc1Cl 1875302665 BCMCCMYGYBDRHS-UHFFFAOYSA-N 479.332 4.827 0 50 JJAA C[C@@H](c1ccc(F)cc1)N1C[C@H](C(=O)N[C@@H](c2cc(Cl)ccc2Cl)[C@H]2CCOC2)CC1=O 1875346435 DJYZFFJCIHEJGU-JIBOQIRGSA-N 479.379 4.936 0 50 JJAA O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)Nc1cccc(CN2C(=O)c3ccccc3C2=O)c1 2325853573 VDNHTCRBMMQZOF-DEOSSOPVSA-N 489.531 4.641 0 50 JJAA CCOC(=O)c1cnn(-c2ccccc2)c1N(C(=O)c1ccccc1F)C(=O)c1ccccc1F 713620 QWHOASMGTNMMKK-UHFFFAOYSA-N 475.451 4.814 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)N1CCCc2ccccc21 779408 OHWHYIQSGVSQQA-UHFFFAOYSA-N 455.583 4.711 0 50 JJAA CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 898523 AUVVAXYIELKVAI-TXQMCKRASA-N 480.649 4.943 0 50 JJAA in-vitro COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1Br 1218034 SMUDASAWAMIQCP-KRWDZBQOSA-N 466.788 4.543 0 50 JJAA CCOC(=O)CCc1c(C)c2ccc(OCc3cc4c(cc3Cl)OCO4)c(C)c2oc1=O 2093467 YVRRWAUEHHPXJV-UHFFFAOYSA-N 458.894 4.867 0 50 JJAA biogenic Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3n2)cc1C 2738137 DUFBXFIRIOLOAJ-UHFFFAOYSA-N 479.506 4.994 0 50 JJAA COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1Cl 2855538 SJAQRVRURVVWTL-KRWDZBQOSA-N 472.994 4.959 0 50 JJAA COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1OC 2879493 ZYWUMPTUEFLNOY-UHFFFAOYSA-N 490.520 4.828 0 50 JJAA CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)c(OC)c1)N(c1ccc(C(=O)O)cc1)C(=O)C2 9849444 NMSWRVWDNXRBCV-HHHXNRCGSA-N 491.540 4.878 0 50 JJAA biogenic Cc1cccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)n1 11910701 HTCUHAJJFSLVCI-DEOSSOPVSA-N 463.651 4.681 0 50 JJAA C[C@H](NC(=O)C1CCN(c2cccc3c2C(=O)N(C2CC2)C3=O)CC1)c1cccc2ccccc12 14971748 NQIIDRBSSHOJJD-SFHVURJKSA-N 467.569 4.692 0 50 JJAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N(C)C[C@H]3Cc4ccccc4O3)c21 15008026 CXHVJXUFHIYYOI-HSZRJFAPSA-N 498.583 4.766 0 50 JJAA O=C(COc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19897276 RRWKMGCCVXJNSV-UHFFFAOYSA-N 465.391 4.762 0 50 JJAA CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)[C@@](O)(C(F)(F)F)C1 20602321 REFPUEIFRXQLPG-JDFRZJQESA-N 495.811 4.670 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@H]4c4cc(C)no4)cc3n2)c1 21718474 MTAHDQAGXBGBSE-SFHVURJKSA-N 471.439 4.697 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 226838770 GTXSJEFBMPBIQJ-FQJHJXCSSA-N 468.940 4.902 0 50 JJAA Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)n2)cc1 245242226 LRPPMBWLWVXPTL-MAMHMVEESA-N 481.577 4.928 0 50 JJAA COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 728008604 BDNFIKVVLCHCOZ-UHFFFAOYSA-N 453.502 4.734 0 50 JJAA CN(C)Cc1cc(NC(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)ccn1 1875322175 KXSSPTJFBISTAL-UHFFFAOYSA-N 462.529 4.517 0 50 JJAA CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192075 SQCUOOUQHVIUDV-QGZVFWFLSA-N 484.780 4.657 0 50 JJAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cnccn1 2396842 OJUKAJYRVPIZAV-UHFFFAOYSA-N 476.406 4.523 0 50 JJAA CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2Cc1ccccc1 2886989 OAUDZBSJSKRBCU-NDEPHWFRSA-N 468.484 4.588 0 50 JJAA COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)O 2999607 GAZZVRYNERQSFV-FRKPEAEDSA-N 454.287 4.706 0 50 JJAA O=c1/c(=C/c2ccc(OCCCOc3ccc(Cl)cc3)cc2)sc2nc3ccccc3n12 8426274 JVZHYPLMGWMGIO-KQWNVCNZSA-N 462.958 4.958 0 50 JJAA CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3ccc(F)cc3C)cc2)C1=O 8603118 UAJMTIYJHIDZCZ-UHFFFAOYSA-N 478.545 4.798 0 50 JJAA aggregator O=C1c2cccc(N3CCN([C@H]4CCc5ccccc5C4)CC3)c2C(=O)N1Cc1ccc(Cl)cc1 11791091 WUNOWGIXMQOWPT-DEOSSOPVSA-N 486.015 4.816 0 50 JJAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cc1C 12099707 ZJMMVTHORATXJC-MHZLTWQESA-N 457.618 4.994 0 50 JJAA O=C(c1ccc(-n2cccn2)cc1)N1CCC(n2c(Cc3ccc(F)cc3)nc3cccnc32)CC1 12243100 YETZLAVAYKKVER-UHFFFAOYSA-N 480.547 4.824 0 50 JJAA CCOc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 13881132 XYOPKTDARILRJA-UHFFFAOYSA-N 495.439 4.810 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3cccc(C)c3)cc12 14750390 RWUPYWNXLCPOSZ-NQIIRXRSSA-N 478.593 4.907 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc4ccccc4n3)CC2)N(C)C(=O)C2CC2)c1 14982458 VGOCAMXWCSMFSN-MHZLTWQESA-N 471.601 4.575 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccccc2F)cc1 16225293 BDHQLUVGQHRDNB-UHFFFAOYSA-N 486.634 4.687 0 50 JJAA CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccc(Cl)cc2Cl)CC1 20131012 UVQAKYHWCWBAAL-UHFFFAOYSA-N 461.176 4.940 0 50 JJAA O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(Cc2cccc(F)c2F)CC1 20608345 LFNGDOSTFDOOKG-UHFFFAOYSA-N 452.288 4.885 0 50 JJAA Cn1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)Nc1cccc(C(F)(F)F)c1 20616274 SKKLUMLYWNMYOJ-UHFFFAOYSA-N 456.346 4.962 0 50 JJAA C[C@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23 100663187 GTKRFPJKUIWEMM-BETUJISGSA-N 478.495 4.611 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239046684 FWYAOBNSTQWSRV-YPKJATJDSA-N 496.346 4.591 0 50 JJAA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1 263585852 NFYQOZFNMCUXFW-QGZVFWFLSA-N 474.465 4.632 0 50 JJAA biogenic Cc1nc(-c2cc(NC(=O)N3CCc4c(ncn4-c4ccccc4)C3)cc(C(F)(F)F)c2)n[nH]1 929080339 GNQPYYILIBEMIK-UHFFFAOYSA-N 467.455 4.575 0 50 JJAA COc1cccc(-c2nc(-c3cn(C)c4cccc(C(=O)O)c34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1848443005 ROVNSEOGJROIGN-UHFFFAOYSA-N 471.469 4.576 0 50 JJAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc2c(c1)OCCO2 1064942 GFNIVXBBORNDLM-RUZDIDTESA-N 484.335 4.772 0 50 JJAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1 1078242 MAHUJHZPLYQCCM-GFCCVEGCSA-N 451.379 4.914 0 50 JJAA CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OCC)cc4)nc3cc2C)cc1 1180039 JEGRDFAYSZJGFY-UHFFFAOYSA-N 475.574 4.653 0 50 JJAA CC1CCN(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc4ccccc4c3)c3ccccc32)CC1 2999342 NUWZKTJSJVFXOF-MHZLTWQESA-N 457.599 4.809 0 50 JJAA NC(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc23)cc1 8658590 COKXKRHQUXFVRG-UHFFFAOYSA-N 451.530 4.765 0 50 JJAA Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 9261953 KTGFPHSPMWBVJH-UHFFFAOYSA-N 465.966 4.534 0 50 JJAA COCCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)cc2nc(-c3ccccc3)n(C)c12 11786534 HMKWNKVRRUBLIV-VWLOTQADSA-N 497.599 4.978 0 50 JJAA CSc1ccc(C(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)cc1 11982495 FRZDOGYFEXUHJL-UHFFFAOYSA-N 491.632 4.905 0 50 JJAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)C(C)C)c(N3CCC[C@@H](CO)C3)nc2c1 12036423 CNSKYVFMLCWEON-JOCHJYFZSA-N 493.623 4.819 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 12191642 LBKZIGUUQOPDQB-AREMUKBSSA-N 478.612 4.552 0 50 JJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccc4ccccc4c2)C3)n1 12244124 VKZPXUUTEGAJFB-UHFFFAOYSA-N 476.554 4.502 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3cccc(C)c3)cnc2n1Cc1ccccc1 14537391 YPWMXSFUBCWSRH-XMMPIXPASA-N 498.583 4.909 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)C1(c2ccccc2)CC1 14995417 RYFXCDCSTZDQFK-UHFFFAOYSA-N 492.626 4.842 0 50 JJAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2 14999733 HPPGJCKFTRENLH-RUZDIDTESA-N 459.634 4.661 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Oc2ccccc2)CC1 16475647 VSIIAMGHMIQTLP-UHFFFAOYSA-N 480.586 4.835 0 50 JJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OCC)cc4)[C@H]3C2=O)cc1 245312010 RSUPTSRMDPGAAO-TWJOJJKGSA-N 472.541 4.925 0 50 JJAA COc1ccc2ccccc2c1CNC(=O)CSCC(=O)NCc1c(OC)ccc2ccccc12 915845744 UEWIEKQDQFRYOF-UHFFFAOYSA-N 488.609 4.676 0 50 JJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)c2c1 1875252058 TXATWANAXYMUOT-UHFFFAOYSA-N 494.595 4.585 0 50 JJAA COc1cccc(OC)c1OCc1noc(-c2ccc(Cn3ccc(C(F)(F)F)n3)cc2)n1 1875332842 NNTOGICCDWMGAN-UHFFFAOYSA-N 460.412 4.596 0 50 JJAA C[C@H]1CN(c2cc(F)cc(NC(=O)N[C@@H]3CCc4nc(-c5ccccc5)ncc4C3)c2)C[C@@H](C)O1 1875333964 RPFAZFFCXGYQKT-KGVIQGDOSA-N 475.568 4.575 0 50 JJAA C[C@H]1C(=O)Nc2cc(C(=O)N3CCN([C@@H](c4ccccc4)c4ccccc4Cl)CC3)ccc2N1C 1875334627 XEYGMHGHUBVJSY-SIBVEZHUSA-N 489.019 4.664 0 50 JJAA CO[C@H](c1nc(-c2cc3nc(C)cc(C(F)(F)F)n3n2)n(-c2cc(F)ccc2C)n1)C1CC1 1875348413 PWLGLEVSGHTRIW-IBGZPJMESA-N 460.435 4.849 0 50 JJAA CO[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1Cl)c1ccc(Br)s1 2325823712 BKHPUWWUZDCAOJ-CLAHSXSESA-N 450.713 4.561 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 670699 DJMAFEYDFVXBIK-UHFFFAOYSA-N 457.379 4.576 0 50 JJAA Cc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)ccc1Br 1015038 RAFOWQCZXRWRGU-UHFFFAOYSA-N 459.365 4.835 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2Cl)cc1 1073408 WBGPPULRWXJYAC-QFIPXVFZSA-N 479.989 4.880 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1OC 1117943 QSVRFMWEJNVSDS-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 1127434 BOHUKVUICZEEKO-MRXNPFEDSA-N 472.014 4.790 0 50 JJAA CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1173823 HOFLORPASKWUKD-UHFFFAOYSA-N 456.995 4.775 0 50 JJAA COc1ccc(-n2c(SCC(=O)c3ccccc3)nc(O)c(Cc3ccccc3)c2=O)cc1 1203201 JMVMIYHQKLFWDQ-UHFFFAOYSA-N 458.539 4.513 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1 2854581 NZGLTKIDQSDABL-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA Cc1cc(C)c(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c(C)c1 8595266 KVJWKKVIAHIUIZ-MHZLTWQESA-N 489.572 4.669 0 50 JJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9850291 HTNSMFVGAFYCJD-DEOSSOPVSA-N 491.519 4.599 0 50 JJAA COc1cc(CNC(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)cc(OC)c1 11786341 HHRJGMVVOXUTGJ-UHFFFAOYSA-N 489.601 4.832 0 50 JJAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(C)C4CCCCC4)C3)c2C1=O 12242940 KJVHZOTXTGFNMW-ZWKOTPCHSA-N 480.634 4.508 0 50 JJAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 12245965 SLGAWTRSMZZZPY-UHFFFAOYSA-N 473.598 4.963 0 50 JJAA CC(C)(C)OC(=O)CC[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 39778392 LTFVVSHYJGOEEM-QGZVFWFLSA-N 453.535 4.880 0 50 JJAA CC1(C)[C@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]21 257359039 YAMYKMZVEBXQTC-SXDNMLFKSA-N 480.651 4.540 0 50 JJAA Cc1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1S(=O)(=O)N(C)C 2332237299 SAYQWIDCGCDFKT-WYMLVPIESA-N 492.626 4.811 0 50 JJAA CCc1c(O)nc(SCC(=O)Nc2ccc(Cl)cc2Cl)n(-c2ccccc2)c1=O 979616 YZKUSNYVOPVYKW-UHFFFAOYSA-N 450.347 4.538 0 50 JJAA COc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 1011366 WFPOEHBFEKJEQR-IUXPMGMMSA-N 452.301 4.842 0 50 JJAA COc1cc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc(OC)c1OC 2979415 VYCVYJJAGUJUNM-DEDYPNTBSA-N 473.481 4.585 0 50 JJAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1F 2981994 XBICRKSQSCXKEB-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA in-vivo CCOc1ccccc1N(CC(=O)NCCSc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 2982488 LSQZIMUBSWNROU-UHFFFAOYSA-N 498.670 4.806 0 50 JJAA CC(C)C(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)C(C)C 2994702 AGGHAQAJWNFGIM-UHFFFAOYSA-N 456.530 4.698 0 50 JJAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4Cl)CC3)ccc2o1 12123545 CXRPKFOTFTZFQX-IBGZPJMESA-N 486.971 4.618 0 50 JJAA COc1cccc(CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(C)cc34)CC2)c1 13520137 TUYQFPBZWNVMKW-UHFFFAOYSA-N 452.558 4.572 0 50 JJAA COC(=O)c1c(NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c23)sc2c1CCC2 13641500 FGDLEUGKCOWXCG-UHFFFAOYSA-N 477.498 4.516 0 50 JJAA CN1CCCC[C@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21 13672830 KSLCYQTUSSEGPT-INIZCTEOSA-N 458.343 4.961 0 50 JJAA in-vitro COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2nnc(SCc3ccccc3)n2C)C1 14950665 XTICVTBMZRLQIJ-IBGZPJMESA-N 468.623 4.513 0 50 JJAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1=O 14971475 WWGDSLWOUUWCHY-HHHXNRCGSA-N 485.628 4.844 0 50 JJAA O=C([C@H](c1ccccc1)C1CCCC1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 14985251 JJJYBZMHFDNJTE-WUFINQPMSA-N 485.672 4.938 0 50 JJAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@@H](NCCC2=CCCCC2)C4)n1 15006904 DDSFZUHXLMWVTH-OAQYLSRUSA-N 465.667 4.699 0 50 JJAA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 227248818 GMFSZWFKYGVOPH-HAUPEQAHSA-N 486.955 4.977 0 50 JJAA C[C@H]1C[C@@H](C)CN2c3ccccc3C[C@]3(C(=O)NC(=O)N(c4cc(Cl)ccc4Cl)C3=O)[C@@H]12 248111587 SPJVHAQEQMRTBO-CLYCUISWSA-N 472.372 4.670 0 50 JJAA O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)N1CCC[C@@H]1c1ccc(O)cc1 1187324750 ALKMOVILXFHVQW-MRXNPFEDSA-N 450.276 4.699 0 50 JJAA Cc1ccc(C(=O)N2C[C@@H]3CC[C@@H](NC(=O)c4c(F)ccc5occc45)[C@H]3C2)c2ncccc12 1875326466 CZQOIQGEWWIDHX-XUEUYAKLSA-N 457.505 4.709 0 50 JJAA CO[C@@H](c1nc(-c2cc3nc(C)cc(C(F)(F)F)n3n2)n(-c2cc(F)ccc2C)n1)C1CC1 1875348414 PWLGLEVSGHTRIW-LJQANCHMSA-N 460.435 4.849 0 50 JJAA Cc1cccc(C[C@H](CNC(=O)c2csc(-c3cc(Br)cs3)n2)C(=O)O)c1 2325876826 CAICYFUVCWZKFS-CYBMUJFWSA-N 465.394 4.616 0 50 JJAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 635826 SRMFKPUFIGVFKI-CLJLJLNGSA-N 468.513 4.517 0 50 JJAA O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)c1ccc(Cl)cc1 1143551 USYVHTZEGJUMTM-PXNMLYILSA-N 499.713 4.569 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2Br)NC(=S)N1 1210042 XLDRFIBCROZIEH-INIZCTEOSA-N 481.213 4.643 0 50 JJAA O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(c2ccccc2F)CC1 1459809 NPXGAGINAIXIPS-UHFFFAOYSA-N 469.516 4.775 0 50 JJAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)NCc3cccc4ccccc34)c21 11788122 ODZHNUMOIJNMDW-UHFFFAOYSA-N 493.567 4.786 0 50 JJAA CCOc1cc(CN2CCc3c(cc(Cc4ccccc4C)c(=O)n3Cc3ccccn3)C2)ccc1O 14535535 WDJBVTPRWQJSHL-UHFFFAOYSA-N 495.623 4.853 0 50 JJAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 15071541 QGADNIRAWRSIOO-GDLZYMKVSA-N 479.628 4.863 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 16319451 QCKFMVKQXTZGIW-UHFFFAOYSA-N 480.586 4.504 0 50 JJAA Cc1cccc(CN[C@@H]2CCc3c(sc4ncn([C@@H](C)c5csc(C)n5)c(=O)c34)C2)c1 19742469 YIGOGRXSHGFDGZ-MAUKXSAKSA-N 450.633 4.788 0 50 JJAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@H]3c3ccco3)c2n1 21525348 UHNDCJCMUSIDBN-KRWDZBQOSA-N 456.424 4.994 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)N[C@H](C)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C[C@@H](c1ccsc1)O2 244899823 ZRCRZKLEDJPMMU-ACBQATKFSA-N 480.674 4.828 0 50 JJAA COc1cc(C2(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)CCC2)ccc1C 1875288087 NCCDEEALNYBMMQ-LJQANCHMSA-N 482.588 4.533 0 50 JJAA O=C(NC[C@@H]1CCCCN1C(=O)Cc1csc(Nc2ccc(Cl)cn2)n1)Nc1ccccc1 1875353133 KOOFGHPVDAFVEP-IBGZPJMESA-N 485.013 4.680 0 50 JJAA O=C(N=c1cc(-c2ccc(Cl)cc2Cl)[nH][nH]1)[C@H]1C[C@]12CCN(C(=O)OCc1ccccc1)C2 2325875696 ZRPRRLBSASNVCK-KOSHJBKYSA-N 485.371 4.793 0 50 JJAA COC(=O)c1c(NC(=O)COc2ccc(-c3ccc(C)cc3)cc2)sc2c1[C@H](C(=O)OC)CC2 622347 YKQVLDUVELVVKH-LJQANCHMSA-N 479.554 4.730 0 50 JJAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1OC 674881 UBRNVIPRURGCQN-CXAGYDPISA-N 452.458 4.874 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)NC(=O)N1C 758108 VRMJJBQNYIDYMR-KRWDZBQOSA-N 479.172 4.820 0 50 JJAA COC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1-c1ccc(C)cc1 1000860 QIMZYGWBDHAMED-UHFFFAOYSA-N 458.561 4.578 0 50 JJAA O=C(CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1-c1ccccc1)N1CCOCC1 1098229 RNSRCXVZKGNLCL-UHFFFAOYSA-N 498.029 4.719 0 50 JJAA COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1110660 WRKKMMDQFYSSRT-UHFFFAOYSA-N 472.950 4.797 0 50 JJAA Cc1ccc(NC(=O)COc2ccccc2C(=O)NCCc2ccccc2)c(Br)c1 1140669 FESYOAJFCHDXFP-UHFFFAOYSA-N 467.363 4.748 0 50 JJAA COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2238673 YJRKGCXQFMFTNK-VXKWHMMOSA-N 476.945 4.992 0 50 JJAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2884671 IOEHEMWBYHPHIW-UHFFFAOYSA-N 458.967 4.632 0 50 JJAA Cn1c2ccccc2c2cc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCCCc3ccncc3)ccc21 11786057 CCOTVWMNHVWBDA-VWLOTQADSA-N 480.612 4.718 0 50 JJAA Cc1cc(=O)c(C(=O)N[C@@H](C)c2nccs2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 11973493 HQKIYHKEIYSYIP-KSFYIVLOSA-N 474.611 4.878 0 50 JJAA CCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccccc1OC)C2 12000593 GGVZCEJVGKIUPM-OAQYLSRUSA-N 454.979 4.947 0 50 JJAA O=C(NCC1(N2CCCCC2)CCCC1)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 12078037 VTGZNDSZLXYTOS-UHFFFAOYSA-N 476.650 4.797 0 50 JJAA CCS(=O)(=O)Nc1cc(C(=O)N(C)[C@H](C)c2cccs2)c2c(c1)nc(-c1ccccc1)n2C 12151336 VVQSAHMIEUKIBM-MRXNPFEDSA-N 482.631 4.897 0 50 JJAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 12456390 OZBOGUGAHYVEDO-JOCHJYFZSA-N 461.606 4.513 0 50 JJAA CN(Cc1ccc(O)cc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 14977932 LYEHXKCBCWZZDR-UHFFFAOYSA-N 451.983 4.946 0 50 JJAA COC(=O)c1cc(CNC(=O)c2cccc(OC)c2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 14992840 FGKCLVBWDIKGCJ-UHFFFAOYSA-N 486.446 4.683 0 50 JJAA O=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1nc(-c2ccc(Cl)cc2)cs1 20479091 VTKHEBFKOLAQFF-UHFFFAOYSA-N 471.070 4.988 0 50 JJAA CCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1C 20603275 HJTWVFHSDCAVCM-UHFFFAOYSA-N 461.469 4.663 0 50 JJAA CCOC(=O)c1cnc(O)c2c1OC(=O)C[C@H]2c1ccc(OCc2ccccc2Cl)cc1 253496477 FVEZGZMXAMNDPL-KRWDZBQOSA-N 453.878 4.637 0 50 JJAA CC(C)c1ccc(N2CC[C@@H](C(=O)N3CCCC[C@@H]3c3cn([C@H](C)c4ccncc4)nn3)C2=O)cc1 1875362849 WDHSEKKAZHQQOY-OLLUBJOZSA-N 486.620 4.513 0 50 JJAA CSc1ccc(Cl)c(C[C@@H](N)C(=O)N[C@@H]2c3cccc(Br)c3CC2(F)F)c1 2325860679 PPIALCJUURLKGT-IAGOWNOFSA-N 475.786 4.743 0 50 JJAA O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccccc1I 623793 VKUQBUSMRVRVBE-UHFFFAOYSA-N 474.689 4.931 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 642134 DHWBLZWIIAVYBH-UHFFFAOYSA-N 470.978 4.681 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 662103 QMFVMBVPLLGXPE-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccncc2)cc1 832116 TYXWHDRVMSGRQM-UHFFFAOYSA-N 471.582 4.716 0 50 JJAA CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccc(F)cc1 1114923 BWMWGIQMZJQLOO-YVLHZVERSA-N 479.371 4.596 0 50 JJAA CCOc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1168136 OTWDRGGEQPGHAE-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA CCCSc1nnc2c(n1)O[C@H](C(=O)c1ccc(Br)cc1)Nc1ccccc1-2 2104350 LQYDHUBNCGNZRQ-LJQANCHMSA-N 457.353 4.817 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2Br)nc2sc3c(c2c1=O)CCCC3 2384549 VYOLVJGNVUQMTL-UHFFFAOYSA-N 478.437 4.850 0 50 JJAA COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 8868256 RCYJTVNVNLWWDY-HSZRJFAPSA-N 475.472 4.703 0 50 JJAA Cc1cnc(-n2ncc(C(=O)NCCc3ccncc3)c2-c2cccs2)nc1-c1ccc(F)cc1 12023401 VIVVBARVKAFPED-UHFFFAOYSA-N 484.560 4.873 0 50 JJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)COc2ccccc2Cl)CC1 12040467 GMLFUSATVRZMRR-JOCHJYFZSA-N 478.967 4.715 0 50 JJAA CC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)NC2CCCCC2)C(=O)OC1(C)C 16383263 SEWAQZYWHPLUEA-GBESFXJTSA-N 464.400 4.675 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 16393573 VAHHHNCGCREUEY-UHFFFAOYSA-N 466.578 4.502 0 50 JJAA Cc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1Cl 85902140 OPBJBEMLGNCPSE-VWLOTQADSA-N 474.004 4.688 0 50 JJAA O=C(N[C@@H](c1ccccc1)c1cccs1)c1ccc(Cn2cc([C@@H]3CCC[C@H]3O)nn2)cc1 1875325031 GLRFOFACKXDWBP-PWWKTKHKSA-N 458.587 4.536 0 50 JJAA O=C(N=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)s1)c1cc(-c2c[nH]c3nccc-3c2)ccn1 1875353257 YTCWJZGOKIQXQL-UHFFFAOYSA-N 456.575 4.570 0 50 JJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Cl)c(OC)c(OC)c1 684496 CTJULKDYJHGDTD-NRFANRHFSA-N 472.954 4.765 0 50 JJAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1cccc(C(F)(F)F)c1 1057821 AHDKHDSHLLEXEG-UHFFFAOYSA-N 490.931 4.987 0 50 JJAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1158314 ZSZGVXGJUHLWQA-UHFFFAOYSA-N 450.988 4.619 0 50 JJAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1170688 ATOLWYVFNJFANV-INIZCTEOSA-N 495.215 4.539 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 1195331 YSMQXAGCRCYKCD-QGZVFWFLSA-N 461.341 4.630 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C)cc2)cc1 1219687 OYHNDEOXSCQKAR-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA Cc1ccc(Cn2nc(C)c(NC(=O)[C@]3(C)CC3(Br)Br)c2C)cc1 2091357 RSBBQBFBXCXNPT-KRWDZBQOSA-N 455.194 4.691 0 50 JJAA Cc1cccc(C2=N/C(=C/c3cc(Br)ccc3OC(=O)c3ccco3)C(=O)O2)c1 2980804 NYYFBFQKAIJDCM-SFQUDFHCSA-N 452.260 4.914 0 50 JJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1 4122830 HJGIXCUQBMNMAR-UHFFFAOYSA-N 493.032 4.738 0 50 JJAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 8914307 MMKJGMAQIMULMF-VWLOTQADSA-N 474.561 4.909 0 50 JJAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N[C@@H](C)c3csc(C)n3)c21 12242549 FXZULCSSKMLLNM-AWEZNQCLSA-N 477.590 4.946 0 50 JJAA O=C(NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1ccc(C(F)(F)F)cc1 15069411 CORHDXDJJAUZMY-UHFFFAOYSA-N 498.549 4.622 0 50 JJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 15069935 BNFXGCWXUBINSE-UHFFFAOYSA-N 489.943 4.936 0 50 JJAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCC(N6CCCCC6)CC5)C4=O)cc3)sc2c1 95483060 GLPAQLSXOCDVQI-XMMPIXPASA-N 488.657 4.854 0 50 JJAA CCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 100331718 QFBYCEAPHGEXPM-UHFFFAOYSA-N 470.348 4.865 0 50 JJAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 409414318 PCQJHNDGOKBFTA-AZGAKELHSA-N 474.601 4.813 0 50 JJAA biogenic Cc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 825187914 JZLMEIDXXHLRGD-HDDXADFGSA-N 486.609 4.926 0 50 JJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc(OC)cc2)cc1 1775965266 YPOWKTKSUOJKQT-UHFFFAOYSA-N 477.586 4.815 0 50 JJAA CCCCOc1c(OC)cc(-c2nc(-c3cnc(OC)cn3)nn2C[C@@H](C)C2CC2)cc1OC 1875348201 JCZABOBGKKANDH-MRXNPFEDSA-N 467.570 4.653 0 50 JJAA O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845233 RPIPJOXKPDEFHR-UHFFFAOYSA-N 465.229 4.701 0 50 JJAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)c(C)c1 983254 BQYXZVNKENJSIM-UHFFFAOYSA-N 483.403 4.553 0 50 JJAA Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c12 1787549 SNYSEADLQHAGOA-UHFFFAOYSA-N 486.475 4.676 0 50 JJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2867547 RSWBSIUYOHCKRM-UHFFFAOYSA-N 486.480 4.687 0 50 JJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc4ccccc4o3)c2C(N)=O)C1 2881070 WRSNBWBTMRXVDQ-ZDUSSCGKSA-N 455.605 4.871 0 50 JJAA CCCc1c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 11784351 JNGYEFRHLWUFRW-LJAQVGFWSA-N 495.579 4.801 0 50 JJAA Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)NCCc3cccc(F)c3)N(CC3CCCCC3)C2)n1 11965951 CZVQSZYRXMYSKI-ZEQRLZLVSA-N 470.658 4.707 0 50 JJAA COc1cc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)ccc1F 12024354 MPZWASYRYXPSOF-UHFFFAOYSA-N 477.580 4.667 0 50 JJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)c1=O 12034990 KVFHSXOEJJDFAN-UHFFFAOYSA-N 481.490 4.533 0 50 JJAA O=C1CN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@@H](OCc2ccccn2)CN1Cc1ccccc1 14535401 JGJZGIIQCHTSPQ-VWLOTQADSA-N 497.551 4.537 0 50 JJAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccc(OC)cc1)CC2 14746416 JPUBVXCFVXSSSZ-UHFFFAOYSA-N 457.574 4.667 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccco3)cnc2n1CCc1c[nH]c2ccccc12 14747789 PCNPLDSLMNSXSR-UHFFFAOYSA-N 471.517 4.710 0 50 JJAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3ccccc3)CN(Cc3c[nH]c4ccccc34)C2)cn1 14754342 JYEJQEBNGFHWJZ-LOSJGSFVSA-N 482.628 4.747 0 50 JJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)CCc1nc3ccccc3s1)CC2 14981148 SFRVMHUGNDLEND-NRFANRHFSA-N 485.613 4.682 0 50 JJAA O=C([C@H](c1ccccc1)C1CCCC1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 14985253 JJJYBZMHFDNJTE-VSGBNLITSA-N 485.672 4.938 0 50 JJAA CN(Cc1ccc(OC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)Cc1cnn(C)c1 14991364 QIDIAFVPSXVMKG-UHFFFAOYSA-N 486.538 4.755 0 50 JJAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1 20344940 PRPJGAQVQRHOSG-UHFFFAOYSA-N 480.568 4.600 0 50 JJAA CC(C)N1C[C@H](NCc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)NCCc1ccccc1F 20995793 CZWZYEDHDUYQIZ-IAPPQJPRSA-N 459.609 4.793 0 50 JJAA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OCSC)C[C@]21C 43766982 HJAGJZNFVJYWMX-FXSNZCSTSA-N 456.604 4.719 0 50 JJAA O=C(C[C@H](CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1)N1CC[C@]2(O)CCCC[C@H]2C1 888104530 ALLWMXOVZNELSK-UMTXDNHDSA-N 467.009 4.623 0 50 JJAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1cc(-c2ccc(Br)s2)[nH]n1 1775970592 AAGITILRCXECKB-KOMQPUFPSA-N 499.434 4.845 0 50 JJAA CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 1875337565 YFVNUYLPSADEEV-AREMUKBSSA-N 499.590 4.988 0 50 JJAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCC[C@H](c1ccccc1)C(F)(F)F 1875352319 BIHFOLUZDKCWBZ-LJQANCHMSA-N 471.504 4.977 0 50 JJAA O[C@@H](CN1CCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 727552 VOIGRIONNTUWSQ-HNNXBMFYSA-N 452.190 4.776 0 50 JJAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(c2cccc(Cl)c2)CC1 1122489 URTWTPLOKLOVRW-UHFFFAOYSA-N 467.907 4.950 0 50 JJAA Cc1nn(Cc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c(C)c1Cl 2800309 JULGOZIGDRMLJZ-UHFFFAOYSA-N 454.925 4.645 0 50 JJAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)cc(Cl)c1OS(C)(=O)=O 2815647 ZGKAEPIQXHGUES-LBPRGKRZSA-N 497.038 4.803 0 50 JJAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Br)c1 2857829 NQRBDZDZWFYHAR-UHFFFAOYSA-N 475.364 4.576 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1Cl 2883417 NRUXXYCHVQTIQY-UHFFFAOYSA-N 487.386 4.604 0 50 JJAA O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)Nc1cccc2ccccc12 8430006 CLMRWWPCXGCYJR-UHFFFAOYSA-N 491.580 4.944 0 50 JJAA O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2nc(CCc3ccccc3)oc2c1 8611149 NDXBOHHOVACSNB-UHFFFAOYSA-N 486.591 4.694 0 50 JJAA CCCN(CC1CC1)C(=O)C1CCN(c2cccc3c2C(=O)N([C@@H](C)c2cccs2)C3=O)CC1 11964075 MYNXBCAREIWTRF-SFHVURJKSA-N 479.646 4.970 0 50 JJAA O=C(c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1)N1CCSCC1 12149003 RNAUOQHMCHJMBK-UHFFFAOYSA-N 471.022 4.759 0 50 JJAA CCc1ccc(N2CCN(C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)cc1 12413361 LJJRBOYJNVHOSW-DEOSSOPVSA-N 469.423 4.727 0 50 JJAA CC(C)CC[C@@]1(C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 14984167 IJMSWUIGQLXMKO-OKGYKCPCSA-N 492.595 4.558 0 50 JJAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NC2CCCCCC2)c1=O 14998852 XEXNLEUGJPMJOA-HSZRJFAPSA-N 493.648 4.763 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ncccn4)sc3n2)cc1OC 16393556 RYFDWNDAKBBVSY-UHFFFAOYSA-N 475.452 4.624 0 50 JJAA CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC[C@@H](O)CN3CCN(Cc4ccccc4)CC3)cc12 22229464 MNXGUAYHMMEUNB-MHZLTWQESA-N 497.639 4.699 0 50 JJAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1c[nH]nc1-c1cc2ccccc2o1 1875287853 COLWVVBBGCKSIX-QGZVFWFLSA-N 490.527 4.545 0 50 JJAA Cc1ccc(O[C@H](C)C(=O)N[C@@H]2CCN(C(=O)c3cnc(C(C)C)s3)[C@@H]2C)c(Br)c1 2325839536 WUFQHOHEOXYWDO-BFYDXBDKSA-N 494.455 4.524 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2 2086951 ODGPAJNOJUMBGR-KRWDZBQOSA-N 463.382 4.919 0 50 JJAA COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(F)c1F 2880949 XIWTYHHADIDLPI-UHFFFAOYSA-N 450.779 4.891 0 50 JJAA CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2I)cc1 2901990 YFDYJFQWPOXWTA-UHFFFAOYSA-N 488.347 4.831 0 50 JJAA O=C(N[C@H](NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl)c1cccc(Br)c1 9096889 VTWLWGUZGMYGCW-CQSZACIVSA-N 487.678 4.626 0 50 JJAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCC(n2c(C3CCC3)nc3cc(F)ccc32)CC1 12099810 QRRWWAQCCJPVIX-OAQYLSRUSA-N 476.552 4.741 0 50 JJAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)c1csc(C)n1 15001520 GWIKGIDGEJOVIZ-UHFFFAOYSA-N 456.587 4.808 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1F 15225266 QZQVEJXSYSELHY-UHFFFAOYSA-N 456.583 4.698 0 50 JJAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1cccc(Br)c1 16474243 QVYRSVFGPGHECI-JOCHJYFZSA-N 470.367 4.743 0 50 JJAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606168 LQGPELKADPTAEZ-MLGOLLRUSA-N 456.522 4.755 0 50 JJAA Cc1c(CN2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)cnn1C 55089263 JUPJLUYQNJGJJO-GDLZYMKVSA-N 453.586 4.989 0 50 JJAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240540 ZZNCTBRGRJUHSJ-CZYKHXBRSA-N 479.319 4.985 0 50 JJAA CC(=O)Nc1cccc2c1ccn2CC(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252493086 MYWYZJMZSYKBSG-XMMPIXPASA-N 451.530 4.576 0 50 JJAA C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@H]1CCC(=O)N(c2cccc(F)c2)C1 1349910105 AVKVSMHWINSQSC-KUDFPVQQSA-N 464.459 4.576 0 50 JJAA CC(C)OCCn1nc(Cc2c(F)cccc2Cl)nc1-c1ccc2nc(N(C)C)oc2c1 1875348455 RDNZCZLGCMDDQU-UHFFFAOYSA-N 457.937 4.961 0 50 JJAA COc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](c1ccccc1)c1cc(Cl)cc(Cl)c1 2325875795 CBAXWASIDZJEEA-FQEVSTJZSA-N 466.342 4.768 0 50 JJAA COc1ccc(OC)c([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(C)cc2)c1 632231 UWRXZWLMVXVNBQ-UIOOFZCWSA-N 452.514 4.816 0 50 JJAA O=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1ccc(N2C(=O)CCC2=O)cc1 708893 KRTFQUZOINIGIE-UHFFFAOYSA-N 458.539 4.764 0 50 JJAA COc1ccc(O[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc3c(c2)OCO3)cc1 719107 HISWLMXAEWEGCX-YADHBBJMSA-N 457.404 4.978 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3n2)cc1 848553 LJTYWHGULRIVJR-UHFFFAOYSA-N 452.864 4.949 0 50 JJAA COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)c(OC)c2)[C@@H](c2ccccc2)S3)cc1 1105151 NJFQOORKSJOHHM-RUZDIDTESA-N 488.569 4.982 0 50 JJAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCCCc2cccnc2)cc1)C(=O)C1CCCCC1 11791140 QUSUAIHAOBTOJF-SANMLTNESA-N 463.622 4.671 0 50 JJAA O=C(c1nn(Cc2ccncc2)c2c1CN(Cc1cccc(Oc3ccccc3)c1)CC2)N1CCCC1 14540515 KXHTXCKPPGPRTJ-UHFFFAOYSA-N 493.611 4.913 0 50 JJAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN(Cc2c[nH]c3ccccc23)C1 14747671 QCWSBFHSTOWMKN-RPWUZVMVSA-N 484.644 4.746 0 50 JJAA CN1CCC(C(=O)N2CCCC[C@H]2CCOc2ccc(CN(C)Cc3cccs3)cc2)CC1 14884234 YHIOCUXMQVOUBK-DEOSSOPVSA-N 469.695 4.872 0 50 JJAA O=C(CCc1nc2ccccc2s1)NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1 14981431 CVGQSUHWESBASQ-DEOSSOPVSA-N 457.599 4.981 0 50 JJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101950115 UQKAMUKCWIZXKD-XAMWDVODSA-N 487.781 4.691 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 143604589 YRLAJCYNFMQPET-YTFSRNRJSA-N 493.357 4.817 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239135310 LAVVQTJTFVXUHC-BVBVUKCESA-N 453.325 4.803 0 50 JJAA O=C(OCC(=O)c1cccs1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1 239159579 MJOWBVKOBKJGCX-ZKTOBRONSA-N 485.561 4.717 0 50 JJAA CC1(C)C[C@](C)(c2ccccc2)c2cc(NC(=N)NC(=N)N)ccc2N1C(=O)c1ccccc1 1848443226 ZMSHXFOMANNBDU-HHHXNRCGSA-N 454.578 4.651 0 50 JJAA O=C(NCCc1nnc2ccccn12)c1cc(/C=C/c2ccco2)nc2ccc(Br)cc12 1875256613 BHJPCQIVRUITFK-BQYQJAHWSA-N 488.345 4.776 0 50 JJAA Cc1nc(O[C@H](C)C(F)(F)F)ccc1-c1noc(-c2cc(N3CCNC3=O)ccc2Cl)n1 1875333308 NTJKJDIWGBOOBB-LLVKDONJSA-N 467.835 4.620 0 50 JJAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@H]3c2ccc(C)cc2)cc1 635969 XHDIOXHEBSSYBQ-UIOOFZCWSA-N 452.514 4.816 0 50 JJAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 786710 LBDLHZZHTBNYFX-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA CCn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1076636 RLZVRNCMTSZVPB-UHFFFAOYSA-N 466.632 4.876 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2cccs2)nc2ccccc12 2486424 KHTZVWNSCJPMPX-UHFFFAOYSA-N 487.566 4.806 0 50 JJAA O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(I)cc1 2866317 WWIHLJKPTHLDBG-UHFFFAOYSA-N 472.282 4.561 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(SC)cc1 2879869 MHDDWMLFMLPWKX-UHFFFAOYSA-N 474.579 4.780 0 50 JJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)cc1 3619526 ZQNRSTFROWWUCU-HAHDFKILSA-N 492.373 4.962 0 50 JJAA O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCCC[C@@H]1c1cccnc1)C2 11881258 XJEIIGFAGWWEJS-TZIWHRDSSA-N 480.634 4.946 0 50 JJAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 12041109 GXTLJHFHZIEEMN-QHCPKHFHSA-N 479.628 4.813 0 50 JJAA Cc1ccc(C)c(N2CCN(C(=O)c3c(C4CC4)n(Cc4ccc(C)o4)c(C)cc3=O)CC2)c1 12041459 NWCATGSNWQZLAZ-UHFFFAOYSA-N 459.590 4.563 0 50 JJAA O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3ccccc3Cl)CC2)[C@H]1O 12159971 INORMWYRYSGLRG-SXOMAYOGSA-N 461.005 4.648 0 50 JJAA Cc1nc([C@H](C)NC(=O)c2c(CCc3ccccc3)n(Cc3ccncc3)c(C)cc2=O)cs1 12451455 KHRCCBGXBYSGFO-IBGZPJMESA-N 472.614 4.641 0 50 JJAA CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14165905 UIUUQVQVLWMCOY-GOSISDBHSA-N 472.994 4.811 0 50 JJAA Cc1cc(-c2ccc(OCC(=O)N[C@@H](C)c3ccco3)c(CN3CCOCC3)c2)c2ccccc2n1 14990684 WHOGXXDLMNOHNQ-NRFANRHFSA-N 485.584 4.892 0 50 JJAA Cc1c(Cl)cccc1NC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1cccc(Cl)c1C 16729417 AFSNFEHQHROFBY-IYBDPMFKSA-N 483.417 4.628 0 50 JJAA COC(=O)c1c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCC2 22258592 HYFJJGANNLZAHP-ONFJWFQXSA-N 469.562 4.810 0 50 JJAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cnc(O)c4ccccc34)c2)c1 1450627889 MJDJUVUWDSDIOP-UHFFFAOYSA-N 455.470 4.622 0 50 JJAA CO[C@H]1C[C@H]2CN(C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc3C)Cc3cccnc3N2C1 1875350173 DJYSQQXBSMLHBY-GOTSBHOMSA-N 486.576 4.675 0 50 JJAA O=C(N=c1[nH]nc(-c2ccccn2)s1)NCc1ccc(Oc2ccccc2C(F)(F)F)nc1 1875362809 UIDUCORAQKWNAW-UHFFFAOYSA-N 472.452 4.550 0 50 JJAA COc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1Cl 1121076 JKYXWRPNZQITQR-UHFFFAOYSA-N 470.205 4.820 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 1146648 MOBYJOHKZAVJHG-YCIYHOANSA-N 491.328 4.862 0 50 JJAA COC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 1161715 ZJELOVSHFWXJQL-UHFFFAOYSA-N 461.481 4.793 0 50 JJAA CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1202492 MXXSPAMGDILFDN-UHFFFAOYSA-N 458.967 4.568 0 50 JJAA O=C(NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(Cl)c(Cl)c1 3612710 SOTJWZZGBLRYKU-LIKPIUCQSA-N 463.320 4.530 0 50 JJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 9972161 XHFPACYEFADVOY-UHFFFAOYSA-N 460.511 4.604 0 50 JJAA COc1ccc(CCNc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1OC 10233309 WBQSEELTWQIOCG-UHFFFAOYSA-N 464.543 4.846 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3cc(OC)ccc3OC)CC2)N(C)C(=O)c2ccco2)c1 11782749 KMCBOSNJJBOJPD-AREMUKBSSA-N 492.616 4.901 0 50 JJAA COc1ccc2ccccc2c1CNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCCCC2)c1=O 12131467 BFHLYAUXULXYTE-UHFFFAOYSA-N 489.616 4.612 0 50 JJAA O=S(=O)(c1ccc(Cl)s1)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@@H]1CCCO1 12191509 YNGHSEQRVLQOTA-NRFANRHFSA-N 493.050 4.788 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3SC)cc2)cc1OC 13896702 IPEDQZOMORAXBA-UHFFFAOYSA-N 472.588 4.503 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3ccc(Br)cn3)c2n1 13959862 QFYCGXZSJFGCLA-UHFFFAOYSA-N 474.265 4.752 0 50 JJAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 15767462 XMTZYOWLXBONQB-DEDYPNTBSA-N 465.303 4.557 0 50 JJAA CCOC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4ccccc4)[C@H]3C2=O)sc(C)c1C 238923922 QKGHOTIOQYKHCM-DNVJHFABSA-N 490.581 4.901 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)NC[C@@H](O)c3ccc(Cl)c(Cl)c3)cc2C1 1875326337 GYPZFIPUCIBGSC-FOIQADDNSA-N 495.407 4.626 0 50 JJAA C[C@@]1(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)Cc2ccccc2C(=O)O1 2325722307 DPYINVYWZDXUHW-QHCPKHFHSA-N 469.419 4.807 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1148502 SHPNSQZTEDAIIC-UHFFFAOYSA-N 451.939 4.722 0 50 JJAA CSc1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 1161041 HBUAHQRAHMNXRL-UHFFFAOYSA-N 458.580 4.686 0 50 JJAA CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)c2c3c(nc4ccccc24)CCCC3)nc1C 2745904 XLAAACVVZRHGJU-IBGZPJMESA-N 481.574 4.629 0 50 JJAA CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 2836379 BUYLTTJMZRNZCD-UHFFFAOYSA-N 455.407 4.904 0 50 JJAA COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 2984224 KIPCMCXEXOLKGB-UHFFFAOYSA-N 493.412 4.556 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1cccc(Br)c1)N(C(C)=O)c1ccccc1-2 9730969 OZGYUTNSQVZQPX-IBGZPJMESA-N 457.353 4.857 0 50 JJAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(Cc2cccc(OCc4ccccc4)c2)CC3)n1 11786158 KKTQOAXAKVQFBW-MHZLTWQESA-N 455.602 4.888 0 50 JJAA CSCC[C@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O 12381659 UBNDVRUDFUYIRH-RLKVQFJASA-N 489.037 4.731 0 50 JJAA CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13746550 NBDNYBKFPOCIJO-INIZCTEOSA-N 480.428 4.501 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@H](C)CC(C)C)cnc21 14534736 KNHMIXGXIOZWCF-LJQANCHMSA-N 480.609 4.887 0 50 JJAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)ccc1O 14889329 BANMBXSEEXIAGP-SANMLTNESA-N 480.628 4.537 0 50 JJAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 14995657 RQOMDMDKFZFAPG-LXFBAYGMSA-N 488.609 4.707 0 50 JJAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1 19300906 UZUURBVDINAUQH-QFIPXVFZSA-N 495.718 4.712 0 50 JJAA C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C(N)=O)C1 101258183 USZOLJGCHZTBMB-RSAASHCRSA-N 493.511 4.674 0 50 JJAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101352228 RCIXPWJMBVTGAA-ISJBWFOZSA-N 476.598 4.979 0 50 JJAA COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253406985 JKRMMYMHBSZDBP-QHCPKHFHSA-N 481.552 4.830 0 50 JJAA biogenic Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(Cc5ccccc5Cl)c4n3)c(O)c(C)c2oc1=O 1857526343 BSGHYDPOIATIEO-UHFFFAOYSA-N 489.915 4.603 0 50 JJAA O=C(Cc1ccccc1C(=O)NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)Nc1cccnc1 2325875183 JIHSLEMMMMZFMA-SANMLTNESA-N 490.563 4.853 0 50 JJAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 635820 SRMFKPUFIGVFKI-UIOOFZCWSA-N 468.513 4.517 0 50 JJAA COc1cc(OC)c([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC 855139 DKKLTAWGPZMVDJ-XMMPIXPASA-N 471.600 4.816 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)c(CSc2nc3ccccc3s2)c1 1131134 GAKWJIALBSATMA-FQEVSTJZSA-N 469.588 4.788 0 50 JJAA COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 1216890 LKGMJEYUJLZRJE-UHFFFAOYSA-N 470.938 4.845 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3sc4c(c3c2=O)CCCCC4)cc1 1803328 MNTHTJWYZYMKPE-UHFFFAOYSA-N 496.614 4.752 0 50 JJAA CCOc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(OC)cc1 2230826 SCNGBJOFKHVNDS-UHFFFAOYSA-N 490.585 4.984 0 50 JJAA CCOC(=O)C[C@H](NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(OC)cc1 3623171 BCEPAPHWYHRFPP-SFHVURJKSA-N 464.301 4.533 0 50 JJAA O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 8915431 YETGESCXGPLKLI-OPYAIIAOSA-N 482.817 4.843 0 50 JJAA COc1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c2ccccc12 11784948 NHFZSCFXMPQIPJ-CYFREDJKSA-N 474.630 4.985 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)/C=C/c1ccc(Cl)cc1)C2 11880385 ZARRALXTPQMVQY-QPJJXVBHSA-N 451.979 4.633 0 50 JJAA CCCCOc1ccccc1NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12410817 ALCMWACKLAUVKO-UHFFFAOYSA-N 457.379 4.865 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2CCOC(C)(C)C2)CC1 14885718 AWGZFZRRXLZGNF-WIOPSUGQSA-N 484.612 4.854 0 50 JJAA CCOc1ccc(NC(=O)C(=O)Cc2nc3cc(Cl)ccc3nc2C(=O)Nc2ccccc2)cc1 25573589 RBJYBBVQCQNJAD-UHFFFAOYSA-N 488.931 4.685 0 50 JJAA Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4noc(-c5ccccc5)n4)nnc23)c1C 680335021 TZULRITTYCUPRY-UHFFFAOYSA-N 480.553 4.993 0 50 JJAA Cc1cc(C)nc(-n2nc(C)cc2NC(=O)N[C@H](COCc2ccccc2)c2ccccc2)n1 1214373890 FAPVWDFTYMFSFG-HSZRJFAPSA-N 456.550 4.667 0 50 JJAA O=C(C[C@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O)Nc1ccc(F)c(Cl)c1 1848442828 KVCXRSOIBNIKLE-LBPRGKRZSA-N 480.352 4.613 0 50 JJAA COCCOCc1cccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820205 GHIGYDZWPYELIL-UHFFFAOYSA-N 458.407 4.600 0 50 JJAA CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 682082 OGGDNELEDWJGQV-UHFFFAOYSA-N 450.486 4.706 0 50 JJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 853220 YSXNKQARXHLWSA-UHFFFAOYSA-N 454.979 4.505 0 50 JJAA COc1ccc(-c2csc(NC(=O)c3cccc(I)c3)n2)cc1OC 1066294 YATYALDFAYMGHD-UHFFFAOYSA-N 466.300 4.684 0 50 JJAA O=C(Nc1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1)c1ccccc1 1135799 OKCKMOSTCPUEMO-UHFFFAOYSA-N 453.464 4.920 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1170593 GWLIQSGVHAGGRU-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2841355 WRLYRADWVVWUFL-IBGZPJMESA-N 491.539 4.692 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccc(Cl)cc1 2978685 KDDHXDCCQSGENO-UHFFFAOYSA-N 475.035 4.585 0 50 JJAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2cccc(Oc4ccccc4)c2)CC3)CC1 11880961 YGDRBGALDXCFKB-AREMUKBSSA-N 491.632 4.818 0 50 JJAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N3CCC[C@H](c4ccccc4)CC3)c2=O)CC1 12005343 ZLLVUVLLAPQOET-QHCPKHFHSA-N 463.622 4.711 0 50 JJAA CC(=O)Nc1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc2ncn(CCc3ccccn3)c12 12038344 UQRLAUZLDRIMHF-UHFFFAOYSA-N 484.585 4.514 0 50 JJAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@H]3CCO[C@H](C(C)C)C3)c(C)o2)c1 12098525 IIBKFPFVCXOCAA-MBSDFSHPSA-N 465.550 4.871 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)NCc3c[nH]nc3-c3ccc(Cl)cc3)CCC(=O)N2)cc1 12240276 PFDPWXJCSQDIKU-RUZDIDTESA-N 483.037 4.740 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14749752 QDAUKXMUWDCEOW-UHFFFAOYSA-N 491.592 4.732 0 50 JJAA CN1C(=O)C[C@@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14883517 NCJOUGXJPWXPHE-MUAVYFROSA-N 470.544 4.525 0 50 JJAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)C(C)C)cc12 14999941 SJRLLHWLYGXAAH-UHFFFAOYSA-N 491.588 4.766 0 50 JJAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCC(c5nc6ccccc6[nH]5)CC4)C3)nc(C)c2c1 15005789 YGHLVRNMVYDLRX-OAQYLSRUSA-N 498.631 4.836 0 50 JJAA CCCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)cc1 100551190 FSGQIJWHVJDTGI-UHFFFAOYSA-N 450.535 4.962 0 50 JJAA COc1ccc([C@@H]2[C@@H](C(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)c3ccccc3C(=O)N2C)cc1 223218279 IZRQHUKOZVTOJS-JIMJEQGWSA-N 482.584 4.996 0 50 JJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)c(C)cc3C)CC2)cc1Cl 225539308 PSWOFRKCTMXGIO-UHFFFAOYSA-N 457.821 4.539 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 239412538 SUYDPGPAZLKNHF-KJFKEOBUSA-N 459.373 4.544 0 50 JJAA CC(=O)OC[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253612505 SZFAWVIPSFYGQF-UEMLJIRCSA-N 460.611 4.992 0 50 JJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 257347619 NGLATYRFOKIITK-BZPGNEPXSA-N 462.627 4.928 0 50 JJAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)OCC2 1875306370 BYWBCEIMKUTZLV-QFIPXVFZSA-N 458.377 4.794 0 50 JJAA Cc1nc(-c2cccc(NC(=O)NCc3ccccc3-c3ccc(CN4CCCC4=O)cc3)c2)n[nH]1 2325718442 MSGSOSBQTJCIKW-UHFFFAOYSA-N 480.572 4.891 0 50 JJAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)c1 629911 WEDJLEBQWZNSNY-UHFFFAOYSA-N 492.325 4.906 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cccc(Br)c2)NC(=S)N1 799817 PUPLTIGXPZWYDI-MRXNPFEDSA-N 481.213 4.643 0 50 JJAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 1067103 JBEWTJMSPQEOJQ-UHFFFAOYSA-N 469.009 4.664 0 50 JJAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccccc1N1CCCC1 1135708 RIDUIUOESFJHEU-DHZHZOJOSA-N 460.397 4.584 0 50 JJAA CCc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 1137349 PMEHGYQMBRSGMB-UHFFFAOYSA-N 460.958 4.871 0 50 JJAA COc1ccc(CCNC(=O)c2ccccc2OCC(=O)Nc2cccc(Cl)c2C)cc1OC 1159694 NHZHGPVGANOAND-UHFFFAOYSA-N 482.964 4.656 0 50 JJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(OC)c2)sc(C(=O)Nc2ccccc2)c1C 1191362 PIMVQCBVXDZROT-UHFFFAOYSA-N 482.558 4.684 0 50 JJAA COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1 2115920 JLQGAZSEAYVXOP-FYJGNVAPSA-N 495.329 4.566 0 50 JJAA Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(I)cc4)c3)nc12 6229123 KEIILLNWCQJRHU-UHFFFAOYSA-N 489.338 4.715 0 50 JJAA CNc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(OC(F)(F)F)cc2)n1 8856115 MYPPZTDBVHMESK-UHFFFAOYSA-N 478.519 4.953 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccoc3)cnc2n1CCc1c[nH]c2ccccc12 19221805 TZOXCZTXNZQDAN-UHFFFAOYSA-N 471.517 4.710 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1/C=C\c1ccccc1 19800752 BGNVYAKVFDVYOX-ASTNULSLSA-N 499.419 4.770 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3cc(C)on3)c2n1 21718776 WYTIHLXEVHLLOC-GOSISDBHSA-N 453.449 4.616 0 50 JJAA CCOc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccsc1 170618397 QPRCIDJBAWUESF-NRFANRHFSA-N 469.588 4.510 0 50 JJAA O=c1c(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc(-c3cccs3)nn12 254401369 DHMJKSGRLZHESJ-UHFFFAOYSA-N 487.997 4.933 0 50 JJAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)c1nnc(O)c2ccccc12 952961857 PSEVCZLDOHBBMR-OJCSCPSJSA-N 498.495 4.501 0 50 JJAA O=C(CCC(=O)c1cc(Br)cs1)NC[C@H](Cc1ccc2ccccc2c1)C(=O)O 2325877458 RLYZNUZUSZOQPK-KRWDZBQOSA-N 474.376 4.686 0 50 JJAA Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 674000 CRBGFGPNWWTKLI-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCCc4ccccc4)nnc12)CCC3 986156 GLLMAEKGMRSHMR-UHFFFAOYSA-N 474.611 4.927 0 50 JJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 1161762 MWKNHINZAOBMNW-UHFFFAOYSA-N 455.407 4.633 0 50 JJAA O=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232955 LKLIOTVDIZPHEM-IBGZPJMESA-N 496.803 4.951 0 50 JJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@]3(C)CC3(Br)Br)c2C(N)=O)C1 2090099 AWQLJEJWTUWOIK-XYZCENFISA-N 492.277 4.833 0 50 JJAA CC(=O)c1cccc(NC(=O)CSc2nnc(CSCc3ccccc3Cl)n2C)c1 2887609 YKHZREIIOHAPCW-UHFFFAOYSA-N 461.012 4.835 0 50 JJAA CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 3672624 YYMDOJNSWPAZGO-KRWDZBQOSA-N 484.780 4.657 0 50 JJAA O=C(NC[C@@H]1CCC2(CCN(Cc3cccc(OCc4ccccc4)c3)CC2)O1)c1ccco1 12244144 RPBPKYOQCSUASV-VWLOTQADSA-N 460.574 4.802 0 50 JJAA Cc1c(Cl)cccc1S(=O)(=O)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 12247207 SSMIXVCDEQBEDJ-NRFANRHFSA-N 487.021 4.850 0 50 JJAA CC(C)C[C@H](C(=O)Nc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12382128 CELGKPRHGFZEGN-YOJFPRAJSA-N 464.565 4.932 0 50 JJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 12468146 LAQVGKMDNVFQRV-JSGCOSHPSA-N 472.924 4.572 0 50 JJAA O=C(NC(=S)Nc1ccccc1Br)c1ccc(Cn2cc(Br)cn2)cc1 12650070 NDCDJFOKQYSARF-UHFFFAOYSA-N 494.212 4.583 0 50 JJAA COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1 13584034 SEVNMMZAUNQLFO-UHFFFAOYSA-N 456.574 4.745 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)cc1 13658956 KBTZJIFIWCYOIG-UXLLHSPISA-N 476.501 4.559 0 50 JJAA O=C(CC1=CCCCC1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14530349 UDVPZLXASZDGMC-UHFFFAOYSA-N 477.624 4.916 0 50 JJAA COc1ccc2cc(CNCc3ccc4c(c3)OCO4)c(=O)n(Cc3ccccc3Cl)c2c1 14980696 RWOJPJMNMBMHBC-UHFFFAOYSA-N 462.933 4.730 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1 14995479 NCCAYWJVMNNTAM-OAHLLOKOSA-N 464.547 4.825 0 50 JJAA O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br 16052815 SVJQCVOKYJWUBC-OWOJBTEDSA-N 463.745 4.834 0 50 JJAA in-vitro CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OS(=O)(=O)c1ccc(OC)cc1 16193019 ULLPDXPYJWHCJF-YBEGLDIGSA-N 485.992 4.844 0 50 JJAA O[C@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccc2Cl)CC1 19831848 UKKDXWREHHIBPQ-FQEVSTJZSA-N 475.814 4.818 0 50 JJAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@H](NC1CCN(Cc2ccccc2)CC1)CC3 20149335 MFRSGGUGSMJZLJ-OAQYLSRUSA-N 462.663 4.685 0 50 JJAA COCCNC(=O)[C@@H]1C[C@@H](NCCC2=C(C)CCCC2(C)C)CN1Cc1ccccc1Cl 20779996 GUVVXINHFPHDCS-QPPBQGQZSA-N 462.078 4.552 0 50 JJAA Cc1cc(=O)c(C(=O)NC[C@@H]2CCCN(C)C2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 39445284 LSNPKBWELAYNGL-MHECFPHRSA-N 479.671 4.669 0 50 JJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230001199 FTVXESHJNBLTRS-ISJGIBHGSA-N 458.514 4.535 0 50 JJAA Cc1ccccc1[C@H](NC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)c1ccncc1 299789364 YIIHLSUBJFXTBL-KAYWLYCHSA-N 461.993 4.921 0 50 JJAA COc1ccc(-c2cc(CN(C)C3CCN(c4ncnc5ccccc45)CC3)cc3c2OCO3)cn1 1875267198 XSJVHJKRXCAHOW-UHFFFAOYSA-N 483.572 4.530 0 50 JJAA C[C@](O)(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)C(F)(F)F 2325853101 DEJYKDBGZBVRFQ-KRWDZBQOSA-N 459.287 4.554 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cccc(Cl)c2Cl)cc1 1050479 XEJRSQSVTXQGHS-UHFFFAOYSA-N 493.368 4.865 0 50 JJAA O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(-c2cccc(Cl)c2)o1 1129879 XZZYJWOWUPKOHE-UHFFFAOYSA-N 483.718 4.726 0 50 JJAA COc1ccc(CN2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 1442138 ZRCYYWALMLCLIM-JOCHJYFZSA-N 481.911 4.854 0 50 JJAA COc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)F)c(OC)c1 2791486 OPHZXYRDLFQHEA-SJLPKXTDSA-N 484.532 4.800 0 50 JJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccs4)cc3n2)cc1 2858803 LWVZPFATAJTAPG-UHFFFAOYSA-N 464.620 4.763 0 50 JJAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 12036687 DUDVWWDKHCYNCF-UHFFFAOYSA-N 498.674 4.636 0 50 JJAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)c3cccnc3C)C2)n1 12040180 DPOVGSDYQFWKIR-HXUWFJFHSA-N 478.618 4.614 0 50 JJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 12211909 CNMGYVJDVWLGOX-HHHXNRCGSA-N 483.616 4.764 0 50 JJAA COc1cc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc(OC)c1 14886432 NGHASPFGPQAOTR-UHFFFAOYSA-N 450.520 4.662 0 50 JJAA COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3Br)C2=O)cc1 15724370 WVVYLQPRKGXCPF-ATVHPVEESA-N 461.337 4.523 0 50 JJAA CCCCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)CCCC)C(Cl)(Cl)Cl)cc1 19800796 UMKCXPUYHIYYAL-KRWDZBQOSA-N 482.861 4.933 0 50 JJAA COc1ccc(C(=O)O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 20331104 RCGVLYQGTJNANY-UHFFFAOYSA-N 484.921 4.534 0 50 JJAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@]2(C)C(=O)c1ccc(Cl)cc1 244811778 SLBPIDNPAFKJME-DQLDELGASA-N 463.711 4.557 0 50 JJAA CSc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc3nccnc3c2)C1 408525738 ZMKXTCOBGYISIZ-QHCPKHFHSA-N 460.584 4.892 0 50 JJAA CCOC(=O)C1(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccc(Cl)cc2)CCC1 1875342947 APGQPJZYJRRUNG-XMMPIXPASA-N 471.981 4.955 0 50 JJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CCCCC1 674389 VCQOKAQMSQFNLH-GOEBONIOSA-N 457.294 4.932 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 1014990 KBIQXSUSTRYWKT-UHFFFAOYSA-N 467.349 4.962 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1ccco1 1095042 GIDBELGXGGFGOY-HDLCADABSA-N 461.473 4.895 0 50 JJAA aggregator Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 1149310 MDCNXHYECONAPM-UHFFFAOYSA-N 471.387 4.903 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2c(Cl)cccc2Cl)cc1 1160838 PHFYCEDRXZXWNL-UHFFFAOYSA-N 469.434 4.895 0 50 JJAA Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1 2793662 SZWUJERKSMYBER-UHFFFAOYSA-N 471.833 4.553 0 50 JJAA Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)c1 2854717 XKSMJURPWPWOMW-UHFFFAOYSA-N 455.407 4.958 0 50 JJAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1C 2867102 ZTRMXPYQYZAUPX-UHFFFAOYSA-N 481.803 4.849 0 50 JJAA O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2nc(CCc3ccccc3)oc2c1 8611172 KNGXDMGNWUBXJG-UHFFFAOYSA-N 468.601 4.555 0 50 JJAA O=C(Cc1ccsc1)N1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 12035374 OVORYNNXPQJHGP-SANMLTNESA-N 473.642 4.840 0 50 JJAA COc1ccc(CNc2cc(C(=O)N[C@@H](C)c3ccccc3)cc(S(=O)(=O)NC(C)C)c2)cc1C 14748686 JPBTXADHDDODPK-FQEVSTJZSA-N 495.645 4.793 0 50 JJAA CC[C@@H](C)n1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 14878746 PNYFPXAQKPPJRP-QGZVFWFLSA-N 477.527 4.784 0 50 JJAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1 14954208 XZKKADJXEWERIL-VWLOTQADSA-N 461.631 4.698 0 50 JJAA CC1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1 16156142 ROQTZTUKERDKNW-UHFFFAOYSA-N 474.932 4.813 0 50 JJAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccoc4C)n3CC2)c1 20600094 GSFBGQZHAFTZCD-HXUWFJFHSA-N 469.589 4.704 0 50 JJAA CC(C)(C)OC(=O)n1cc(I)c2cc(Br)nc(Cl)c21 38534092 BCJCEPFJUXGZQN-UHFFFAOYSA-N 457.493 4.840 0 50 JJAA in-vitro COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)cc1 239402791 RDIASICPXOKECE-RMUDUWAUSA-N 497.547 4.808 0 50 JJAA CCN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nccnc3c2)CC1 299764651 BJBYAOXIEXYVJH-LJAQVGFWSA-N 486.660 4.728 0 50 JJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccc(F)cc3)C2)c1 328597016 CLTBGLNEFOOXPQ-HSZRJFAPSA-N 454.523 4.691 0 50 JJAA CC(=O)N1CCCc2cc(NS(=O)(=O)c3csnc3-c3cccc(C(F)(F)F)c3)ccc21 1875337225 UMKFJVUGOYPNQJ-UHFFFAOYSA-N 481.521 4.929 0 50 JJAA O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCC[C@H](c2n[nH]c(-c3ccccc3)n2)C1 1875350835 BRAXNDLQIQVVAA-INIZCTEOSA-N 479.997 4.669 0 50 JJAA CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl 1051899 GKPWWNFFSBEMCP-UHFFFAOYSA-N 465.406 4.878 0 50 JJAA Cc1ccc(OCCNC(=O)c2ccccc2OCC(=O)c2ccc(Br)cc2)cc1 2862605 SMUCCOUGAPKSDS-UHFFFAOYSA-N 468.347 4.828 0 50 JJAA CC[C@]1(C2CCN(Cc3ccc4ccccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12097209 CIWWUBBRPOCPAQ-HHHXNRCGSA-N 476.646 4.760 0 50 JJAA COc1cc(CN(Cc2ccncc2)C(=O)[C@H]2CCCCN2C)ccc1OC1Cc2ccccc2C1 12248053 WBRFOKOTDJENMR-HHHXNRCGSA-N 485.628 4.650 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccccc3Cl)cnc21 14538020 WUPFZGHRLSLRPM-UHFFFAOYSA-N 472.973 4.719 0 50 JJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3Cc4ccccc4C3)cc12 14538794 FQFSAYLIZKVUHM-VGSWGCGISA-N 490.604 4.566 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3c(C)nn(C)c3Cl)CC2)N(C)C(=O)c2ccco2)c1 14983755 ZYLJPWJUKDRHJJ-HSZRJFAPSA-N 485.028 4.579 0 50 JJAA COc1ccccc1-n1cc(CN2C(=O)CC[C@@H]2CCNCc2cccc(C(F)(F)F)c2)cn1 14987948 WBHWJVNKVJQJIY-OAQYLSRUSA-N 472.511 4.571 0 50 JJAA COc1cc(OC)cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(F)cc3nc2N(C)C)c1 14999477 ZIFPXGMXBKMPSH-UHFFFAOYSA-N 463.509 4.893 0 50 JJAA CCCCC(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 15777217 KAZMPKQPCWJAGV-GFCCVEGCSA-N 461.640 4.738 0 50 JJAA Cc1ccsc1C(=O)N(Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1)C[C@H]1CCCO1 20866476 CNNLVWCXJFOQLB-JOCHJYFZSA-N 483.609 4.526 0 50 JJAA COc1ccc(C)cc1N(CC(=O)NCCSCc1ccc(C)cc1)S(=O)(=O)c1ccccc1 22229306 FKYOHNBEQDARCY-UHFFFAOYSA-N 498.670 4.557 0 50 JJAA CCCOC(=O)N[C@@H](O[C@H](NC(=O)OCCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 25631016 HQLKAFIOCDNOON-YUMQZZPRSA-N 483.003 4.668 0 50 JJAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C1=O 253395146 GHOSFJWXRHLOGU-YKSXPMLNSA-N 482.584 4.530 0 50 JJAA COc1ccc(CCNC(=O)C[C@H](c2ccc(OC)cc2)c2ccc3cccnc3c2O)cc1 1848443021 RZCSTMRHYCLIGO-RUZDIDTESA-N 456.542 4.839 0 50 JJAA O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCO3)N1c1ccc(I)cc1 671598 VQOJYMUQEVUJHV-FQEVSTJZSA-N 470.266 4.791 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 936877 APSNJOHIHBUHCD-XMMPIXPASA-N 477.565 4.648 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C1=O 981430 MQNCXPOMDAPQOF-SXGWCWSVSA-N 450.310 4.617 0 50 JJAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl 1122931 KNFVETGXHZPMRV-FQEVSTJZSA-N 465.333 4.772 0 50 JJAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2 2094421 RDDIJNKIGULSAE-XMMPIXPASA-N 494.573 4.809 0 50 JJAA O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1 2917948 BDCWLBSUEWRGBS-UHFFFAOYSA-N 455.337 4.719 0 50 JJAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3053127 UQGZRULTSQEWQN-CQSZACIVSA-N 455.169 4.892 0 50 JJAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(Cl)c1)c1ccccc1 3104997 SRRDVUVOBGVGTF-GOSISDBHSA-N 477.026 4.765 0 50 JJAA CN(Cc1n[nH]c2c1CCCCC2)C1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1 11789670 UZJRGZRQOIZHDP-UHFFFAOYSA-N 487.648 4.797 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)c1csc(-c3cccs3)n1)C2 12129529 FQMQXVMBCVTZLC-UHFFFAOYSA-N 492.601 4.843 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cc4ccccc4o3)CC2)N1Cc1ccccc1 14744409 LUFKQUYPVGEHKP-UHFFFAOYSA-N 480.568 4.827 0 50 JJAA COCc1nc2cccnc2n1C1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 15005663 SIWRFAXCNGUXPO-UHFFFAOYSA-N 452.864 4.727 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 15773947 GSFSGWIPFQPFHR-QNGOZBTKSA-N 451.320 4.867 0 50 JJAA O=C(NCc1ccco1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 15857534 HJFINEMBNIOFQS-XDHOZWIPSA-N 459.727 4.783 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1ccc(C(F)(F)F)cc1F)CC3 20599059 BBYPMPHDHIKZNW-MRXNPFEDSA-N 488.510 4.706 0 50 JJAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247825899 JHEWYCSDCSUYTC-UXGLMHHASA-N 495.362 4.512 0 50 JJAA Cc1nc2sccn2c1C(=O)c1ccc(NC(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)cc1 1875254317 CSDBJAGBQPHJQD-ROUUACIJSA-N 488.613 4.797 0 50 JJAA C[C@@H](OC(=O)Cc1cc2nc[nH]c2cc1Br)c1nc(Cc2ccc(Cl)cc2)no1 2325824006 LRKHSJJPYWGOIS-LLVKDONJSA-N 475.730 4.800 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Br)c2)cc1 656607 DXQQZUQZJDXSHH-UHFFFAOYSA-N 499.430 4.538 0 50 JJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2 1159808 VNDMADWAKCPECM-FQEVSTJZSA-N 487.379 4.866 0 50 JJAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1162370 AZKRSRYLMZTHPD-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA O=C(CSc1nnc2ccc3ccccc3n12)Nc1nc(-c2ccc(Cl)cc2)ns1 2860671 ASBIMIRJOCHGCB-UHFFFAOYSA-N 452.952 4.785 0 50 JJAA COc1ccc(C(=O)CCC(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)cc1 14992397 BHXOZKOXWBAEOG-HXUWFJFHSA-N 481.545 4.848 0 50 JJAA COc1cccc(CNC(=O)c2sc3ncnc(NC[C@H]4C[C@@H]5C=C[C@H]4C5)c3c2C)c1OC 15067065 ABQGOJBRXQAEIP-SOLBZPMBSA-N 464.591 4.571 0 50 JJAA CCCN(CCC)C(=O)[C@H](CC)n1nc(Br)c(Br)c1Br 59949703 MPSNEJONJOZTHS-VIFPVBQESA-N 474.035 4.770 0 50 JJAA COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)c(OC)c1OC 253415189 ZYAATMDHCYRKES-GOSISDBHSA-N 458.466 4.927 0 50 JJAA biogenic CCOC(=O)c1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc(C)c1C 1138723 BZFAASVSSJHDRQ-BBITVKMKSA-N 457.551 4.938 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1 1166182 JSQLFOOMTIEVSX-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA O=C(N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccs1 2880327 SRJILMNQOFHBFH-GFCCVEGCSA-N 475.566 4.891 0 50 JJAA COc1ccc(NS(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c(C)cc2C)cc1 8870953 SPADHFKAOPQDMO-UHFFFAOYSA-N 495.022 4.591 0 50 JJAA CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1OC 9289735 QWMSAFILFMCDRS-UHFFFAOYSA-N 488.013 4.571 0 50 JJAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 9428333 DDACZAYZADPJCI-MUUNZHRXSA-N 498.623 4.755 0 50 JJAA CCOc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 9845910 NTQFVSSRWHTAMW-UHFFFAOYSA-N 476.957 4.707 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 9968546 LLMWJBZTHJLJTR-FPAXGFGJSA-N 457.913 4.999 0 50 JJAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 11782428 GFODBQIQWBXWTL-UHFFFAOYSA-N 467.504 4.685 0 50 JJAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCN(c5ccccc5)CC4)c(C)c23)c1 11785637 DHHMOKRQXLHDQH-UHFFFAOYSA-N 473.602 4.583 0 50 JJAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 12846003 LQCRSSGWZSJSQX-UHFFFAOYSA-N 470.499 5.000 0 50 JJAA CNS(=O)(=O)c1cc(NCc2cc3ccccc3o2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14755195 USVYKQRUUXEZNN-UHFFFAOYSA-N 475.570 4.694 0 50 JJAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCC(C)C)cc4c3)CC2)c(OC)c1C 14996461 DVUXTEBIUATUIU-UHFFFAOYSA-N 480.605 4.628 0 50 JJAA C[C@@H](NC(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O)c1cccc2ccccc12 15069008 ZMBZNWRGVCHYRY-LJQANCHMSA-N 465.553 4.757 0 50 JJAA CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(CC)CC2)cc1Br 16383768 GEEZHCPRFANKJI-UHFFFAOYSA-N 466.807 4.895 0 50 JJAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCC(N6CCCCC6)CC5)C4=O)cc3)sc2c1 18195633 GLPAQLSXOCDVQI-DEOSSOPVSA-N 488.657 4.854 0 50 JJAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccs5)oc4C)CC3)c2c1 20177581 SYOGIWMDPZNFCK-UHFFFAOYSA-N 465.575 4.534 0 50 JJAA O=C(C[C@@H]1NC(=O)c2ccccc21)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 299766779 RXUJEXLNCMGFGX-QFIPXVFZSA-N 493.608 4.570 0 50 JJAA Fc1cccc(COc2nc3cc4c(cc3cc2CNCc2cn3ccsc3n2)OCO4)c1 826616606 XTPIXUKPXDQIIU-UHFFFAOYSA-N 462.506 4.681 0 50 JJAA CCCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 1875280242 GTNOIVVMHYWHLW-UHFFFAOYSA-N 477.586 4.664 0 50 JJAA CC(C)(NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1nc(-c2cccs2)n[nH]1 2325850175 OFMZMIATYCPCCU-UHFFFAOYSA-N 481.969 4.891 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC 1059431 JWAMQQIHUFKFJT-UHFFFAOYSA-N 482.602 4.853 0 50 JJAA CCOc1cc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)ccc1OC(=O)c1ccc(OC)cc1 1070586 RHAMVYOASDSSSX-SFHVURJKSA-N 461.470 4.516 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F 1155966 KESPCSPDUPUUJY-UHFFFAOYSA-N 472.476 4.693 0 50 JJAA COCc1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1-c1ccccc1 1160003 DDBXVKPUUWCCHE-UHFFFAOYSA-N 456.571 4.969 0 50 JJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 2859443 LPNMFRZKUHASAZ-LBPRGKRZSA-N 488.824 4.764 0 50 JJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 3053021 GKSQTTOCMLLPFX-OAHLLOKOSA-N 467.205 4.761 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)cc2)cc1 9553829 QSJQHTINQTXLKK-UHFFFAOYSA-N 498.670 4.639 0 50 JJAA CCOc1cc(C(=O)Nc2cccc(Cl)c2N2CCN(CC)CC2)cc(OCC)c1OCC 10004206 PDGGUVKLXKBJSO-UHFFFAOYSA-N 476.017 4.930 0 50 JJAA COc1ccc2c(C)nc(N3CCC(C(=O)N4CCC[C@@H](COc5ccc(F)cc5)C4)CC3)nc2c1 11813654 SKKCNAMTYUKGAV-HXUWFJFHSA-N 492.595 4.620 0 50 JJAA Cc1c(C(=O)NC2CCCC2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12002343 PCXSVOADPWPEGS-UHFFFAOYSA-N 450.608 4.832 0 50 JJAA COc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1C 12027237 IXRIBDDMALBTME-UHFFFAOYSA-N 487.644 4.585 0 50 JJAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)c(OC)c1 12035436 KBDIXYMKIGXCSR-NDEPHWFRSA-N 476.665 4.701 0 50 JJAA CC(C)c1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2cccs2)n1 12079061 LHKFXEQABXPGEU-LJQANCHMSA-N 472.496 4.943 0 50 JJAA CN(Cc1cscn1)[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15008331 KFKDUMFWNIPGIK-LJQANCHMSA-N 450.633 4.537 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(Cl)c(C(F)(F)F)c1 15768686 RTSDEFHAIIGHAP-UHFFFAOYSA-N 456.873 4.917 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(C)c(F)c2)C4)cs1 19799291 IYXVWOZENQNZRV-WMLDXEAASA-N 468.623 4.927 0 50 JJAA C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1 52509388 KIISCIGBPUVZBF-UHFFFAOYSA-N 481.025 4.901 0 50 JJAA in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)c(Cl)c2)cc1 101471841 KMEWEJJCXNNWCE-CKJXQJPGSA-N 467.418 4.802 0 50 JJAA Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 113149554 OURRXQUGYQRVML-AREMUKBSSA-N 453.542 4.890 0 50 JJAA world CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 137609368 PUMHPEUOOVEBSZ-ISJGIBHGSA-N 492.959 4.794 0 50 JJAA O=C1c2cccc(N3CCN(C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1Cc1ccsc1 199299184 QDUQMSNLFQGZDV-QNGOZBTKSA-N 478.017 4.946 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239235313 VTJBPRIMXWPUOD-HJQCKMEQSA-N 481.379 4.596 0 50 JJAA COc1cc2c(cc1OC)CN(C(=O)c1cc(NC(C)=O)cc3nc(C)n(Cc4ccccc4)c13)CC2 299757883 CSVXQIOYMBSTNM-UHFFFAOYSA-N 498.583 4.567 0 50 JJAA Cc1ccc(C)c2c(C)c(C(=O)N3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)oc12 1875312651 HXFLZHVINAWDDJ-UHFFFAOYSA-N 452.576 4.736 0 50 JJAA CC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1OC 2325877370 PSFWFDAUUWDRHK-KXBFYZLASA-N 453.457 4.624 0 50 JJAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl 754812 KXXPAYWYCSAJJE-UHFFFAOYSA-N 466.744 4.551 0 50 JJAA Cc1ccccc1Cn1c(Oc2ccc(C3CCCCC3)cc2)nc2c1c(=O)n(C)c(=O)n2C 1078496 DXWKSARGMQNKKZ-UHFFFAOYSA-N 458.562 4.630 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 1187093 QVOUEDWHCAAAKH-UHFFFAOYSA-N 470.616 4.950 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1220715 VTGCEPQNLJDIBA-UHFFFAOYSA-N 486.977 4.735 0 50 JJAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 2821462 WCIAVYZCDBTKEY-UHFFFAOYSA-N 465.015 4.867 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)cc1 6269977 RPIBKPUXHXWHAB-UHFFFAOYSA-N 463.328 4.950 0 50 JJAA COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4COc5ccccc5O4)n3)s2)cc1 12100287 ZPBFEPHPSPKZQH-LJQANCHMSA-N 476.558 4.554 0 50 JJAA COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCCCC1 12562309 OOTBHRPOOWSJIJ-SILNSSARSA-N 457.368 4.631 0 50 JJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@H](C)CC(F)(F)F)CC2 14538890 RZMTYEKURFBUQW-LJQANCHMSA-N 491.554 4.816 0 50 JJAA CN(Cc1cccc(OCCN2CCN(C(=O)C3CCC3)CC2)c1)Cc1cccc2ccccc12 14885216 VMJFTMIALOLPFE-UHFFFAOYSA-N 471.645 4.795 0 50 JJAA CSCCCN1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 14977176 CLGHXEOPQLEZJW-MJGOQNOKSA-N 458.678 4.927 0 50 JJAA COc1ccc(CCC(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)cc1 169755640 ZKQRKLPYBVGKIO-UHFFFAOYSA-N 483.410 4.519 0 50 JJAA C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)C2CCN(C(=O)c3ccco3)CC2)CCC[C@H]1C 239672726 BUVOBXNOJVZKRA-DXIQSLLYSA-N 466.578 4.714 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2F)cc1 869466 OYNUTZVJIZSRIC-UHFFFAOYSA-N 466.456 4.987 0 50 JJAA Cc1ccccc1-c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc2n1 1068271 RPBYYLDJZGBWPK-UHFFFAOYSA-N 451.935 4.763 0 50 JJAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 1149849 HEKBLOGYFRTLHT-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CC(C)c1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 2089102 JUFIBYQQQIILEQ-UHFFFAOYSA-N 489.490 4.932 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 9095032 YPAJYCVUCIUYLQ-UHFFFAOYSA-N 459.285 4.961 0 50 JJAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)/C=C/c1cccs1)CC2 11788023 FMNCTGOSYUAMAR-AKKWPVJWSA-N 487.625 4.607 0 50 JJAA O=C(NCc1ccccc1C(F)(F)F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 11968964 YKGFZYKRZJPXKS-UHFFFAOYSA-N 475.511 4.538 0 50 JJAA COC(=O)CCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12021458 OSOXEIBQTCYAMR-HXUWFJFHSA-N 489.018 4.543 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 12051988 UROLGCIPUSSNGI-QHCPKHFHSA-N 486.513 4.949 0 50 JJAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C(C)C)cc2)CC3)o1 12244227 UIJARWJGDONLCU-DEOSSOPVSA-N 493.652 4.716 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 16424934 AVNGXLULCLHIEW-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA Cc1cccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 16426082 DPANXQORHYTYGQ-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA COC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc(C)c1-c1ccccc1 20294052 NVLHEVQBNVJGKA-UHFFFAOYSA-N 467.616 4.735 0 50 JJAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 23359063 AWURNCGPDKFJDL-UHFFFAOYSA-N 491.651 4.704 0 50 JJAA CC[C@H](Nc1ccccc1)C(=O)N(C[C@@H](O)c1ccccc1)C(=O)[C@H](CC)Nc1ccccc1 240465925 GBLLPOCQTAAJTC-KKUQBAQOSA-N 459.590 4.857 0 50 JJAA CC(=O)N(c1ccc(C)cc1)c1nc(COC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cs1 918922111 MZHJCRFZXBLPOS-FQEVSTJZSA-N 495.576 4.871 0 50 JJAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)ncn2C 1875306500 IQSPZLVHEQMSLO-JOCHJYFZSA-N 470.392 4.746 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 655130 YWDRKPXHGSERIZ-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCC4)nc21 2758887 OIWABTZPGPEYCC-UHFFFAOYSA-N 495.630 4.847 0 50 JJAA O=c1nc2s/c(=C\c3ccc(-c4ccc(F)c(Cl)c4)o3)c(=O)n2c2sc3c(c12)CCCC3 3619438 XDAFAMJALZLNBP-ZDLGFXPLSA-N 484.961 4.810 0 50 JJAA CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn23)C1 8588735 OJSGOGOCZANIGS-GOSISDBHSA-N 463.559 4.640 0 50 JJAA Cc1ccc2c(c1)CN(CC(=O)N1CCN(c3ccccc3)C[C@H]1C)C[C@@H](c1ccsc1)O2 12052887 BPQKPAFNBGBCRH-RLWLMLJZSA-N 461.631 4.730 0 50 JJAA Cc1ccccc1CSc1nnc(CCNC(=O)[C@H]2CCOC(C)(C)C2)n1-c1ccc(F)cc1 12151741 JWDFIXVIMLTTHP-IBGZPJMESA-N 482.625 4.871 0 50 JJAA Cc1c(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)cnn1C 15004267 VPYWOKQJMWGPLQ-QHCPKHFHSA-N 472.703 4.551 0 50 JJAA COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2ccc3cc(NC(C)=O)ccc3n2)C1 15074131 LYAZMPSHOXKQOO-GOSISDBHSA-N 451.954 4.950 0 50 JJAA O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1CCc1ccccc1 16361621 LKCBPSNSNUSYTN-ZRDIBKRKSA-N 479.321 4.809 0 50 JJAA COc1ccc(CN[C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)c(OC)c1 20109966 PKUZJTNGUVVCTP-IBGZPJMESA-N 467.635 4.703 0 50 JJAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]2C1 101880469 ZZUYSBIPQNGZFH-UAOJZALGSA-N 456.336 4.636 0 50 JJAA C[C@H]1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@H]12)OCCO4 114517285 TTXWPSXSTDLJEP-BQJLFWIDSA-N 459.542 4.628 0 50 JJAA C[Si](C)(C)/C=C/C[C@]12C[C@H]3[C@H]4[C@H]5[C@H]6C[C@@]7(C/C=C/[Si](C)(C)C)OC(=O)[C@@]3([C@@H]57)[C@@]6(C(=O)O1)[C@H]42 247494641 CMWZPJNUCPDODU-VTPUQIBLSA-N 468.742 4.743 0 50 JJAA CCN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(OC)cc2)CC1 299768290 SRNPLFOPQYOWHX-NDEPHWFRSA-N 464.650 4.794 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@H](CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1 498051044 DNXLRHFJZXIHDW-KNQAVFIVSA-N 491.592 4.548 0 50 JJAA CCOc1cc(CN2CC[C@](CC(=O)O)(C(=O)O)C2)ccc1OCc1ccc(C(C)(C)C)cc1 2325865646 KKWPCIHSNFXEHI-HHHXNRCGSA-N 469.578 4.713 0 50 JJAA Nc1c(C(=O)c2ccc3c(c2)OCCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12 804147 IIGYWPIOFPWSRY-UHFFFAOYSA-N 457.433 4.962 0 50 JJAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1 1217572 IWLSHLPVYOEHGP-UHFFFAOYSA-N 468.298 4.894 0 50 JJAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 2799004 WWDBLFRXSZLAJH-LLVKDONJSA-N 492.548 4.931 0 50 JJAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)o2)c1 2876504 GGFZAJIJUYJOLH-UHFFFAOYSA-N 466.332 4.898 0 50 JJAA CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2881570 XLANOAVONVPWFL-UHFFFAOYSA-N 485.993 4.557 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)Cc1ccc(Cl)cc1 2884923 CBXDRFYOFWSURM-UHFFFAOYSA-N 456.178 4.701 0 50 JJAA COCCn1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1C 2890807 OTJIHEDVRRLEGR-UHFFFAOYSA-N 493.654 4.976 0 50 JJAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O 8218174 QIOOKVHMPPJVHS-YFVJMOTDSA-N 462.309 4.749 0 50 JJAA in-vitro CCOc1cc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc(OCC)c1OCC 10000450 PFTOWARGDCMMJZ-UHFFFAOYSA-N 463.556 4.758 0 50 JJAA O=S(=O)(Nc1ccc(N2CCC(NCc3cc(-c4ccccc4)[nH]n3)CC2)cc1)c1ccccc1 12151229 UUTCPLWVXHILJS-UHFFFAOYSA-N 487.629 4.636 0 50 JJAA COc1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccc(I)cc3c2=O)cc1 15836849 MHWNOKDQUHSDOF-YIXHJXPBSA-N 496.304 4.875 0 50 JJAA O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 18210044 PEELRISEZIZPNW-KZULUSFZSA-N 480.830 4.883 0 50 JJAA aggregator O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1F 64093423 OANKWNJOGXANGH-VWNXMTODSA-N 478.568 4.664 0 50 JJAA CC1=NN(c2ccccc2)C(=O)[C@H]1[C@H](c1ccc2c(c1)OCO2)[C@H]1C(=O)N(c2ccccc2)N=C1C 248037470 NUCQLNBXDZQCDU-GPOLMCQNSA-N 480.524 4.577 0 50 JJAA COc1ccc([C@@H](NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)c2ccccc2)cc1 248130302 KERIXYXCOXFQQP-BVAGGSTKSA-N 450.604 4.644 0 50 JJAA CC(C)(C)OC(=O)N[C@H](C[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O 309707192 IDKGLWFAJDYWIP-GAJHUEQPSA-N 480.561 4.625 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 652283 KILMHOPKNIXAPP-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 1209496 PNVYQNXUXIDRLY-UHFFFAOYSA-N 487.419 4.841 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 1814994 MNEWIWDTWYALMA-LJJBLSSYSA-N 481.017 4.575 0 50 JJAA Cc1cnc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)s1 2999609 JZZTWGIXDGORCX-UHFFFAOYSA-N 459.380 4.884 0 50 JJAA CSc1cccc(CN2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)c1 11954954 QXWLLIDODMGMGZ-VWLOTQADSA-N 451.680 4.791 0 50 JJAA C[C@@H](NC1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1)c1cccc2ccccc12 12098924 UEPDPMGAXUFGNO-JOCHJYFZSA-N 471.645 4.685 0 50 JJAA COc1cccc(CCNC2CCN(c3ccc(NC(=O)Cc4cccc(F)c4)cc3)CC2)c1 12156515 GPNRHVOBJGAINN-UHFFFAOYSA-N 461.581 4.817 0 50 JJAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)sc21 20616181 FHANHTPSNAMPDE-UHFFFAOYSA-N 476.446 4.630 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccc(Oc5ccccc5)c4)CC3)c2C(=O)N1C[C@@H]1CCCO1 64061527 KTJOUGSCCUHNOG-VWLOTQADSA-N 497.595 4.576 0 50 JJAA CC[C@H]1CN(CCC(=O)N[C@H](c2ccncc2)c2ccccc2C)Cc2cc(OC)ccc2O1 104452781 GQKLYLYPZABQGU-NEKDWFFYSA-N 459.590 4.668 0 50 JJAA COc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3cnc4ccccc4n3)C2)cc1 225510334 JNFBOPKGPQJIPU-RUZDIDTESA-N 453.571 4.864 0 50 JJAA Cc1cc(NC(=O)N[C@H]2CCC(C)(C)C[C@H]2C)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 1875332605 AJRFRUVKWLTITM-VGSWGCGISA-N 471.623 4.987 0 50 JJAA Cc1noc(C)c1-c1ccc(OC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 1875335089 RXJATPBVAZZBJN-QFIPXVFZSA-N 494.594 4.741 0 50 JJAA Cc1ccc(Cl)cc1Oc1ccccc1CN(C)C(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1 1875345551 BHEUPJBYDGAMLE-GOSISDBHSA-N 476.964 4.738 0 50 JJAA COc1ccccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 659861 NKCCPNQBMDVCBE-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(Br)c1 676525 RXOVJUMKTJPKSK-UHFFFAOYSA-N 495.439 4.640 0 50 JJAA CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 710668 DEEHMBBJKHLTEU-UHFFFAOYSA-N 481.545 4.519 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 824186 ZSGIGJCYVXZORL-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)cc1 1008271 LOWRLNKFLNJOPR-BKUYFWCQSA-N 476.510 4.717 0 50 JJAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 1049132 GYMMMQYTEWOKNH-UHFFFAOYSA-N 459.365 4.522 0 50 JJAA CCOC(=O)CCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC(=O)OCC)c(C)c2)cc1C 8399563 ROKWNYVUNZJAAR-UHFFFAOYSA-N 468.550 4.534 0 50 JJAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8915507 DQISCTGGGKDBKN-UEXGIBASSA-N 462.449 4.644 0 50 JJAA Cc1ccc(F)cc1CNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 11783893 SCRDZZFXFYJRLO-UHFFFAOYSA-N 475.564 4.551 0 50 JJAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 12023226 GFHVRBLLXADTGP-KRWDZBQOSA-N 462.575 4.604 0 50 JJAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1cccc(-c3cccc(F)c3)c1)CC2 12152358 MXZDVLWGRVCXGB-SANMLTNESA-N 471.576 4.879 0 50 JJAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccccc1F)C2 12245566 BSDAITDZKRZLCZ-FQEVSTJZSA-N 497.588 4.800 0 50 JJAA COC(=O)c1cc(NS(=O)(=O)c2cc(C)sc2C)c2oc(Cc3ccccc3)nc2c1 12445320 PTIRMUCRYFDVCJ-UHFFFAOYSA-N 456.545 4.684 0 50 JJAA CSc1ccc2cc(CN(CCN(C)C)C(=O)[C@@H]3CCCO3)c(-c3cccs3)nc2c1 12454809 PUGVXWBLOOOSOQ-NRFANRHFSA-N 455.649 4.754 0 50 JJAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O)N1CCCCC1 14989129 UKIACWMHMBKWLW-JOCHJYFZSA-N 461.606 4.609 0 50 JJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)[C@@H]1CCOC(C)(C)C1)C2 14997871 ZQSGKILBZIKEDZ-MRXNPFEDSA-N 459.970 4.950 0 50 JJAA CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 16345879 MDZGVUGBWJARNX-UHFFFAOYSA-N 493.629 4.613 0 50 JJAA O=C(Nc1ccc(N2CCC(N3CCC[C@@H](c4ccccc4)CC3)CC2)cc1)c1cnccn1 39356554 RYKGRNYJLHZBKH-HSZRJFAPSA-N 455.606 4.967 0 50 JJAA CCCCCON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216120464 PDNWWQLAJGCVFN-DANUVHOZSA-N 455.980 4.555 0 50 JJAA CCC(CC)[C@H](CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](c2nc(C)c(C)s2)C1)OC 1727156961 DZHZNANKAZHVQE-ACRUOGEOSA-N 488.702 4.528 0 50 JJAA CCOC(=O)c1csc([C@H]2CCCN2Cc2c[nH]nc2-c2ccc(Br)s2)n1 2325862441 ULKPTNONTZRHRS-CYBMUJFWSA-N 467.414 4.871 0 50 JJAA O=C(O)[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C(F)(F)F)C[C@H]2C(F)(F)F)C[C@H]1Cc1ccccc1 2325869146 AEQLLFVJPADDGM-ZHCJQAHYSA-N 451.407 4.545 0 50 JJAA COc1ccc(-c2ccc(C(=O)N[C@H](Cc3c[nH]c4cccc(F)c34)C(=O)O)c(F)c2)c(F)c1 2325876352 SBXMHUSWOHTSIN-JOCHJYFZSA-N 468.431 4.687 0 50 JJAA COc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1Cl 624140 LLUQSYXPSJFBJA-UHFFFAOYSA-N 467.374 4.841 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)nc1C 671764 QAJRDXIEQQEMRN-UHFFFAOYSA-N 461.499 4.824 0 50 JJAA CCOC(=O)c1c(C)n(C)c2c1cc(OC(=O)c1ccc(N3C(=O)CCC3=O)cc1)c1ccccc12 1194653 ZCMHBYVIZIFCJY-UHFFFAOYSA-N 484.508 4.689 0 50 JJAA Cc1ccc(CNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1197745 ABSBQIGMHKTFQX-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 1219734 WZWZEPIZVNFHFT-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(I)cc3)c2)c1 1230294 XAHNZJXJIOWYMJ-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 2861036 XNYHZMWVYRGPKP-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCCOc1ccc(C2CCCCC2)cc1 8439729 KXSMPESSZSLCLA-DEOSSOPVSA-N 454.636 4.781 0 50 JJAA Cc1nc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc(Oc4ccccc4)o2)C3)cs1 11787331 MLGBZPCBJCLMCV-UHFFFAOYSA-N 488.569 4.669 0 50 JJAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)NC4CCN(Cc5ccccc5)CC4)c3C3CC3)n2)o1 11815449 CZDBPDKWEGAGJK-UHFFFAOYSA-N 482.588 4.503 0 50 JJAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)c1cc(C(C)C)n[nH]1 11911772 CNLSCXNMGXYDSE-UHFFFAOYSA-N 487.560 4.834 0 50 JJAA Cn1cnnc1Sc1ccc(CN2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)o1 12750631 KPWVQJLIABSJGL-HNNXBMFYSA-N 450.486 4.673 0 50 JJAA CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 13960543 WHGRZLYSJYUADE-SANMLTNESA-N 461.606 4.545 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1ccc3c(c1)CCO3)CC2 14970415 LKBVLBPTJSZCHZ-IZLXSDGUSA-N 488.653 4.645 0 50 JJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc6ccccc56)CC4)c3C2=O)cc1 14991188 LHPQZTBLTUMYOC-UHFFFAOYSA-N 491.591 4.967 0 50 JJAA O=S(=O)(Cc1ccccc1)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 19301017 WFOGMDMIBZAADC-UHFFFAOYSA-N 486.519 4.880 0 50 JJAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc12 20615985 WDGOAZCSHPPZBV-UHFFFAOYSA-N 493.654 4.515 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@@H]4c4cc(C)no4)cc3n2)c1 21718472 MTAHDQAGXBGBSE-GOSISDBHSA-N 471.439 4.697 0 50 JJAA Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 916564396 SNJBABJKBBZMJW-HXUWFJFHSA-N 450.970 4.552 0 50 JJAA COc1ccc(Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1 1875305363 BEVFPHBFFSFIBJ-UHFFFAOYSA-N 484.549 4.666 0 50 JJAA Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(-c2cccnc2)nc2onc(C(C)C)c12 2325722620 JQMFPXMNHORDPV-UHFFFAOYSA-N 470.577 4.721 0 50 JJAA Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1C 840234 BKTQZIYSXHPFCN-UHFFFAOYSA-N 456.995 4.853 0 50 JJAA COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 1066185 HILQKMNJAYQCJB-UHFFFAOYSA-N 492.988 4.834 0 50 JJAA CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)c1C 1159518 LNDYQUPBOJSJDV-UHFFFAOYSA-N 492.432 4.773 0 50 JJAA Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2N2CCOCC2)cc1Cl 1169058 GKBHAWFPOPCXRM-UHFFFAOYSA-N 475.932 4.538 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)NC(=S)N1 2464052 GRSZXCNOTUNBTO-INIZCTEOSA-N 481.213 4.643 0 50 JJAA COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 2859547 YVXHJLHLYAAVEA-RUZDIDTESA-N 483.520 4.950 0 50 JJAA COCc1c(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)c(=O)cc(C)n1CCc1cccc(Cl)c1 11782449 FTNLUISJAGQHEE-QGZVFWFLSA-N 478.980 4.567 0 50 JJAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O 12034533 PQVRIBJOURZHSQ-HSZRJFAPSA-N 469.585 4.523 0 50 JJAA CCCc1c(C(=O)N[C@@H](CC)c2cccs2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 12217877 YXULAQMLLQGTDJ-SFHVURJKSA-N 452.576 4.829 0 50 JJAA CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1CN(Cc1ccc(-c3ccccc3)cc1)CC2 14536109 BPAKUXZLTHWGPT-UHFFFAOYSA-N 456.512 4.763 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)C3CCCCC3)CC2)N(C)C(=O)c2cccnc2)c1 14885361 FPWUBSLMTIYIAF-SANMLTNESA-N 463.622 4.592 0 50 JJAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(I)cc3)cc2)c1 16349761 PKVCBDSCDAPOIP-UHFFFAOYSA-N 492.338 4.653 0 50 JJAA CC(C)c1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccc(Cl)cc3)C2)cc1 20598896 GPAXKJAIEYKMSD-SVBPBHIXSA-N 477.052 4.908 0 50 JJAA COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605320 MNWVIHWWWXWYBA-UHFFFAOYSA-N 469.469 4.807 0 50 JJAA COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 138609107 YWWIZTJUVAVILE-BHDDXSALSA-N 479.330 4.509 0 50 JJAA Cc1ccc(S(=O)(=O)c2c(NC(=O)/C=C/c3ccccc3)nc3nc4ccccc4[nH]c2-3)cc1 334158198 XQYJHWFLTRZTTN-DTQAZKPQSA-N 468.538 4.856 0 50 JJAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1 744045299 COHVUDBJMKYVAP-PMACEKPBSA-N 479.646 4.854 0 50 JJAA Cc1ccn2cc(CNC(=O)N3CCC[C@@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)nc2n1 1875302109 AFBUSJNLPLSCGW-DEOSSOPVSA-N 487.435 4.542 0 50 JJAA O=C([C@@H]1CCN(c2ccccc2Cl)C1)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 1875346243 XKIMVAOEBFMALS-ZHRRBRCNSA-N 485.813 4.826 0 50 JJAA CC(=O)NC1(C(=O)OCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)CCC(c2ccccc2)CC1 1875346618 JHDFHWYFQRNKEU-UHFFFAOYSA-N 491.415 4.728 0 50 JJAA COc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)c(OC)c1 848520 LIYONFWPJQINTD-UHFFFAOYSA-N 466.803 4.931 0 50 JJAA CC[C@H](C(=O)Nc1ccccc1C(=O)Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O 1311578 PJRSPJPIAXLDDF-HXUWFJFHSA-N 484.537 4.562 0 50 JJAA CCCC[C@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2814132 IGXJBAGCZANXJZ-XMMPIXPASA-N 455.510 4.935 0 50 JJAA O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 12332980 QIPYRKOFGNFNBR-UHFFFAOYSA-N 470.525 4.897 0 50 JJAA COc1ccc(C2=NO[C@H](C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4Cl)n3)C2)cc1 20605957 RLQCFILZPCSLNA-FQEVSTJZSA-N 459.333 4.687 0 50 JJAA COc1ccccc1-c1nn(-c2ccccc2)cc1[C@@H]1CC(c2cccc(C)c2)=NN1S(C)(=O)=O 170618913 YWILPQJKMCBNCM-VWLOTQADSA-N 486.597 4.967 0 50 JJAA Cc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239259337 ZATXHPXIFNMCCP-DVBWKPSCSA-N 477.358 4.567 0 50 JJAA C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)C(=O)N[C@@H](C)c1ccccc1 252444167 HSIXNVCWSPKMNW-TXPKVOOTSA-N 472.010 4.587 0 50 JJAA COc1cc(CN(c2nnc(C)n2Cc2cccc(Cn3cccn3)c2)C2CC2)ccc1OC(F)F 1875333431 UMNSJYFTALPJPO-UHFFFAOYSA-N 494.546 4.659 0 50 JJAA C[C@H](NC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1)[C@H]1CCN(Cc2ccccc2)C1 1875335490 OEERWXUXJJNVND-UGKGYDQZSA-N 452.668 4.822 0 50 JJAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccc(O)cc4CC3)cc2)c(C)c1C 1875342289 JHCLBUCKIIOXTD-UHFFFAOYSA-N 492.641 4.976 0 50 JJAA NC[C@@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1ccc2ccccc2c1 2325850016 JKIRDFHFEKEDMK-JOCHJYFZSA-N 459.937 4.962 0 50 JJAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 861096 XXEKEVKCEKYURE-SFHVURJKSA-N 469.752 4.807 0 50 JJAA O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1132531 CBBIZTYETWQQCL-UHFFFAOYSA-N 483.571 4.586 0 50 JJAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C1=O 1183524 MOORKLSJHUYEFT-BOPFTXTBSA-N 465.312 4.926 0 50 JJAA O=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc(Br)cc1 9614517 PIHCZFZJDQLTTP-HSZRJFAPSA-N 454.295 4.596 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 12098663 GGPYJKWOAAIWTC-KAYWLYCHSA-N 459.615 4.681 0 50 JJAA CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NC1CCCCC1 12558560 MHQPJUOYKDQVGI-MHECFPHRSA-N 465.594 4.541 0 50 JJAA CCCCN1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)CC1 13321627 AZOFBNUKJKKUKJ-UHFFFAOYSA-N 453.384 4.617 0 50 JJAA COc1ccccc1C(=O)N1CCc2c(cc(-c3ccccc3Cl)c(=O)n2Cc2ccncc2)C1 14531349 NBCJFILWGUKHPS-UHFFFAOYSA-N 485.971 4.819 0 50 JJAA CSc1ccc2cc(CN[C@@H]3CCCc4ccccc43)c(N3CCN(C(C)=O)CC3)nc2c1 14969915 OOQRGSNXMCBONB-RUZDIDTESA-N 460.647 4.792 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CSc2ccncc2)O3)c1 14988929 XQJWHUASCDLDDN-GOSISDBHSA-N 470.978 4.631 0 50 JJAA Cc1ccccc1-n1c(/C=C2/C(=O)N(C)c3ccc(Br)cc32)nc2ccccc2c1=O 32618012 HEIAAZOZCCDHHG-XMHGGMMESA-N 472.342 4.974 0 50 JJAA O=C(O)c1ccc2oc(N3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)nc2c1 1857781340 KYPUTOXEBNYOLB-UHFFFAOYSA-N 469.497 4.597 0 50 JJAA O[C@@H](CN[C@@H](c1ccccc1)c1ccc(Br)cc1)CN1CCc2ccccc2C1 1875345116 SGOFJFGJHYIFIN-DQEYMECFSA-N 451.408 4.547 0 50 JJAA C[C@H](COc1ccc(C(C)(C)C)cc1)NC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 1875360498 BQXMJWGMZSXKMU-QZTJIDSGSA-N 470.614 4.629 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OC 652400 NHZVFPDOJCBNII-UHFFFAOYSA-N 468.575 4.661 0 50 JJAA COC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CC[C@@H](C)C2 997656 BTTCSPXCOMRRKH-MRVPVSSYSA-N 494.333 4.584 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccco1 1095039 GIDBELGXGGFGOY-CVQXOBEKSA-N 461.473 4.895 0 50 JJAA aggregator CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccccc1OCC 1145173 HQMMGFVJIBRQMI-UHFFFAOYSA-N 465.546 4.587 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(SC)cc2)cc1 1147454 DQHIQZPPUIWOFF-UHFFFAOYSA-N 498.626 4.844 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F 1160599 CQYBMWITZHGXMG-UHFFFAOYSA-N 466.456 4.674 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2F)cc1 2853378 BGFPEQNPQHFBON-UHFFFAOYSA-N 466.456 4.987 0 50 JJAA Cc1nc2ccc(C(=O)NCc3nc(-c4cccc(NC(=O)c5ccoc5C)c4)oc3C)cc2[nH]1 11789765 IDCYXGGKMZBNJP-UHFFFAOYSA-N 469.501 4.918 0 50 JJAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2 11973400 YYSFIZQRIZAVAY-UHFFFAOYSA-N 469.516 4.918 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 12037557 CKFKSMFLZFWIHI-JOCHJYFZSA-N 460.647 4.922 0 50 JJAA O=C(NC[C@H]1Cc2cc(-c3cncnc3)ccc2O1)c1cccc2c1C(=O)c1cc(Cl)ccc1-2 12149964 SRUUGUFNAPZJFB-LJQANCHMSA-N 467.912 4.742 0 50 JJAA COc1cccc(C[C@H](C2CCN(Cc3ccc4c(c3)CCO4)CC2)N(C)C(=O)c2ccco2)c1 14963817 ORYQDTHKAHGYMJ-AREMUKBSSA-N 474.601 4.819 0 50 JJAA Cc1nc2n(n1)[C@H](c1ccc(OC(F)F)cc1)C=C(c1ccc(I)cc1)N2 100716746 RWRXVTLXDWUOJK-KRWDZBQOSA-N 480.256 4.849 0 50 JJAA CC[C@@H]1CN(CCC(=O)N[C@H](c2ccncc2)c2ccccc2C)Cc2cc(OC)ccc2O1 104452777 GQKLYLYPZABQGU-QDPGVEIFSA-N 459.590 4.668 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(N[C@H](C)CC(C)(C)OC)cc12 257371886 AFOGTNSDWMGWOU-SCTDSRPQSA-N 488.629 4.602 0 50 JJAA CN1CCCC[C@@H]1C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 299754982 ASFQFKXNCNUTFG-HHHXNRCGSA-N 461.581 4.855 0 50 JJAA COc1ccc(CNC2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)c(OC)c1 299770863 RRPBYTIXPVKYOB-NRFANRHFSA-N 473.617 4.953 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4nc[nH]c4[C@@H]3c3ccccc3)cc2)cc1C 1875335229 XHKKQYVAZZVFFA-SANMLTNESA-N 486.597 4.615 0 50 JJAA O=C(C[C@@H](NC(=O)c1ccc(O)cc1)c1ccccc1)N[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1 1875342415 QQDDBTVHTLIISB-NFBKMPQASA-N 498.410 4.955 0 50 JJAA O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1ccc(Br)c(Cl)c1Cl 1875357314 BGFBLFYKDLOCMW-HNNXBMFYSA-N 475.191 4.921 0 50 JJAA C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cccnc1 1875387219 URCFWMRSFHGMSN-HSZRJFAPSA-N 471.454 4.859 0 50 JJAA Cn1c(C(=O)N(CC(=O)O)Cc2cccc(Br)c2)cc2cc(C(F)(F)F)ccc21 2325876232 NSSZRWDVCOQKSI-UHFFFAOYSA-N 469.257 4.687 0 50 JJAA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccccc2I)NC(=O)N1C 820261 FPRAYUWHUCMVHG-SFHVURJKSA-N 468.335 4.527 0 50 JJAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 1114606 PVDVEBSGLPWEEE-UHFFFAOYSA-N 496.629 4.767 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)Nc1ccncc1)c1ccccc1Cl 1118551 MRMFAJWZEPGSIS-UHFFFAOYSA-N 477.689 4.844 0 50 JJAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccccc1 1122161 DBXLAGFVZFJJFS-AWEZNQCLSA-N 477.512 4.539 0 50 JJAA Cc1cc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)ccc1NC(=O)c1ccco1 1134551 GIINMKAARMYQII-UHFFFAOYSA-N 451.548 4.856 0 50 JJAA Cc1oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc2c1C(=O)OC(C)C 1799111 VFCSZRWIBXASTL-UHFFFAOYSA-N 458.335 4.986 0 50 JJAA biogenic Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nn(C)c(C)c1Br 2769293 VUZKFUSCBMLNKR-UHFFFAOYSA-N 471.186 4.912 0 50 JJAA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1 2777664 YCDWHCWVVILOFL-UHFFFAOYSA-N 478.224 4.659 0 50 JJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 9968547 LLMWJBZTHJLJTR-YKUCYRFJSA-N 457.913 4.999 0 50 JJAA C[C@H](NC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1)c1ccccc1 11785880 PSSZGCVKWDDZLH-FQEVSTJZSA-N 457.574 4.665 0 50 JJAA Cc1ccccc1[C@@]1(CC(=O)N2CC[C@H](c3ccccc3F)C2)CC(=O)N(Cc2ccccc2)C1=O 11815616 JSSSWDFGBUDVQF-YUDQIZAISA-N 484.571 4.737 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC[C@@H]3CC=CCC3)cnc21 14532780 CQFNFFONVLKDAN-OAQYLSRUSA-N 490.604 4.809 0 50 JJAA O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 15005062 RVWYLFABKYKYRG-XMMPIXPASA-N 477.532 4.997 0 50 JJAA O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccc(Cl)c(Cl)c1 15988049 QBVSZUQSCUIFPH-UHFFFAOYSA-N 455.330 4.651 0 50 JJAA biogenic,in-vitro COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)c1OC 137796386 FQBIEQVUWIYORW-WMTXJRDZSA-N 478.932 4.717 0 50 JJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(F)cc2)sc(C)c1C 247824377 IWPWPOQEYJTQHH-UWUFEASWSA-N 474.598 4.597 0 50 JJAA aggregator CCOC(=O)c1ccc2sc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc2c1 1772491487 MUSVZLAENBFDRQ-UHFFFAOYSA-N 471.494 4.526 0 50 JJAA COc1cccc(-c2nc(-c3cn(C)c4ccc(OC)cc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526227 BQMGSLPYDMJBDQ-UHFFFAOYSA-N 457.486 4.887 0 50 JJAA Cc1c(Cl)ccc2c1CN(C(=O)Nc1cccc(N(CC(N)=O)Cc3ccccc3)c1)CC2 1875280224 BMAJEBKSEGGHKA-UHFFFAOYSA-N 462.981 4.731 0 50 JJAA CCOC(=O)c1cc(C)sc1NC(=O)COc1ccc(Oc2ncc(Br)cn2)cc1 1875350935 FZZAUAZTXOHZOO-UHFFFAOYSA-N 492.351 4.596 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 681987 DIPAAGUFARREEK-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccccc3c2=O)cc1 731769 LVSKRNHONQEMGS-UHFFFAOYSA-N 469.925 4.918 0 50 JJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1 1128419 KLKHKZAVPZXEOI-UHFFFAOYSA-N 478.390 4.972 0 50 JJAA O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(-c2ccccc2)cc1 1212037 HRXKAIFGPMASAF-UHFFFAOYSA-N 457.489 4.849 0 50 JJAA O=S(=O)(C(=CNc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 2848489 NLVPAMDTXQXNKX-UHFFFAOYSA-N 478.389 4.608 0 50 JJAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 8583945 SPURACWMXDMKDS-DEOSSOPVSA-N 460.534 4.519 0 50 JJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)CCCc4cccs4)CC3)cc2)n1 12478281 NGEGOQSYLHISRU-UHFFFAOYSA-N 450.608 4.751 0 50 JJAA COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)c2c1C 15799530 ACTJHZUDVVGGJW-UHFFFAOYSA-N 458.587 4.776 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 16188659 QJEGWYKBOIWARN-UHFFFAOYSA-N 478.614 4.615 0 50 JJAA Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 16269308 UWGAXBRRRCQVQL-UHFFFAOYSA-N 484.021 4.998 0 50 JJAA CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1Br 16425986 LQAJOUNBLWIKKZ-UHFFFAOYSA-N 494.817 4.812 0 50 JJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Br)o1 16430140 OUBAPPTWZZAFGR-UHFFFAOYSA-N 478.730 4.503 0 50 JJAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(Cc1cnc(-c3ccccc3)s1)C2 20254805 BKUVIWNRBVPHLO-UHFFFAOYSA-N 474.655 4.992 0 50 JJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)ccc2N2CCCCC2)cc1 101344571 BXQJBRNPQMWVHQ-CWGXUGAXSA-N 455.558 4.549 0 50 JJAA COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2ON1c1ccccc1 226828240 ZYUISDLOMKBHPH-YTFSRNRJSA-N 493.357 4.817 0 50 JJAA O=C(COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCC1 239672801 BVJQMBFRLGAELE-QHCPKHFHSA-N 459.571 4.741 0 50 JJAA CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 252493174 NARCQHBKIORKDP-HXUWFJFHSA-N 457.939 4.822 0 50 JJAA CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCCC4)cc2)CC1 1875311215 QFPVLZABRGFZQJ-UHFFFAOYSA-N 490.600 4.582 0 50 JJAA C[C@H]1C(=O)Nc2cc(C(=O)N3CCc4sccc4[C@@H]3c3ccc(Cl)cc3)ccc2N1C 1875334277 IOWZIQRFDAFIHS-FPTDNZKUSA-N 451.979 4.966 0 50 JJAA C[C@@H](c1ccc(F)cc1)N1C[C@H](C(=O)N[C@H](c2cc(Cl)ccc2Cl)[C@@H]2CCOC2)CC1=O 1875346433 DJYZFFJCIHEJGU-ATKFKBAISA-N 479.379 4.936 0 50 JJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c(Br)c1 664215 QKSFIQMYCVRNIS-UHFFFAOYSA-N 460.401 4.798 0 50 JJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 836954 WPRIVEJTDHWMTC-MRXNPFEDSA-N 497.231 4.770 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2c(Cl)cccc2Cl)cc1 1163597 UDXFBQVMARYTCK-UHFFFAOYSA-N 455.407 4.505 0 50 JJAA COc1ccc(CNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2870213 BKCHJRNXIWVMJE-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1cccn1-c1ccccn1)CC2 11791445 HBUOZKVLVIEQOW-SXOMAYOGSA-N 498.652 4.967 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N(CC3CCC3)C[C@@H]3CCCO3)CCC(=O)N2)c2ccccc12 11815861 MLXLALLSCDKZLR-MUAVYFROSA-N 478.633 4.628 0 50 JJAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cccc(C)c3)C2)n1 11972397 PRHJFMISRXIUIY-FQEVSTJZSA-N 479.577 4.876 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)NCc3cc4cc(F)ccc4[nH]3)CCC(=O)N2)c2ccccc12 12042899 JJNZVDUJKBBTAK-NDEPHWFRSA-N 473.548 4.757 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 12380243 QLWMLAICOSAESB-UHFFFAOYSA-N 480.630 4.762 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N3CCn4cccc4[C@H]3C)c2C(C)C)nc1-c1ccc(F)cc1 14959876 QOOPZPAQAJIYGO-GOSISDBHSA-N 458.541 4.919 0 50 JJAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCCC[C@@H]2c2cccnc2)c1=O 14992740 DADOENRDCQAONE-XMMPIXPASA-N 464.610 4.646 0 50 JJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc(I)c1 22023062 MRKTWTWHVFELHQ-RXVVDRJESA-N 460.315 4.560 0 50 JJAA COc1ccc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)ccc2c1 231423777 LSWXJNWKLOTQPP-UHFFFAOYSA-N 451.375 4.666 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1 247845266 CXWVTULAIIYZCI-LXKXAPTBSA-N 495.025 4.768 0 50 JJAA CN1CCC[C@H](NC(=O)COc2ccc([C@H]3CC[C@H](N(C)C(=O)c4ccc(Cl)cc4)CC3)cc2)C1 252512252 OMEGVDDLGUAPTE-OPXMRZJTSA-N 498.067 4.728 0 50 JJAA Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)c1 630795 HJHVNYOQSCUUKV-UHFFFAOYSA-N 491.382 4.936 0 50 JJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2N=CNC2=N3)cc1OC 633411 ZLOXZSPWOHHTGU-FTJBHMTQSA-N 452.514 4.816 0 50 JJAA COc1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1055979 TVDBYGZNQWMBTH-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccc(OCc3ccccc3)c2)sc(C(=O)OC)c1C 1156802 JVKAMOBAEFAZMO-UHFFFAOYSA-N 453.516 4.851 0 50 JJAA COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 2079167 SCDPIYZLLKXXMQ-VWLOTQADSA-N 473.569 4.760 0 50 JJAA COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2192085 UWTDTCOMKAZQAT-MRXNPFEDSA-N 470.753 4.512 0 50 JJAA COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1 8614303 KRIKILRRJCIWNB-UHFFFAOYSA-N 456.531 4.989 0 50 JJAA in-vitro COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)OC[C@@H]3CCCN4CCCC[C@H]34)c2n1 9972249 VGDAQBDEZHYPBP-OXJNMPFZSA-N 470.520 4.764 0 50 JJAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)N1 11868373 HVPFIZYQIVXSET-PMERELPUSA-N 483.612 4.689 0 50 JJAA COc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1F 11874021 UUFCAMJSCBSJFC-UHFFFAOYSA-N 450.558 4.829 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc4c(c3)OCCO4)CC2)[C@H]1OCc1ccccc1 11880596 ZFDFAKQDCMTLSK-IHLOFXLRSA-N 498.623 4.768 0 50 JJAA Cc1ccc(CNc2ncnc3sc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c(C)c23)o1 12218052 UAXSGEIMBCDJLI-LJQANCHMSA-N 461.591 4.518 0 50 JJAA C[C@@H](NC(=O)c1cccc(Cl)c1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 12384007 MFOPVOLIIKDDBO-GFCCVEGCSA-N 493.814 4.697 0 50 JJAA COCc1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1ncc(C)c(-c2cccs2)n1 12508594 GKOODTAPTASSDZ-UHFFFAOYSA-N 484.585 4.666 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NC/C=C/C(C)C)cnc2n1CCc1ccc(OC)cc1 14741749 CUIZOSQIAJAZHM-VOTSOKGWSA-N 464.566 4.657 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC/C=C/C(C)C)cc12 14750251 LGJMYTWUGWRKMD-VDWITTOHSA-N 456.587 4.611 0 50 JJAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccnc5)CC4)ccc3o2)cc1OC 14989965 YMSGUKMOEHWKMN-UHFFFAOYSA-N 487.556 4.581 0 50 JJAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(CC)c3)nc21 20604321 CRJSCLWWKIRNKE-UHFFFAOYSA-N 461.469 4.744 0 50 JJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)CN1C/C(C)=C/c1ccccc1 55134047 QSFJHIJAUXQDMS-ROGWUNRESA-N 454.570 4.803 0 50 JJAA Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 242687746 UULIGRNKXHCLQN-WGSAOQKQSA-N 475.618 4.562 0 50 JJAA aggregator,investigational Cc1ccc2c(c1)CN(CC(=O)N[C@H](C)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)C[C@H](c1ccsc1)O2 244899826 ZRCRZKLEDJPMMU-PDBMPELKSA-N 480.674 4.828 0 50 JJAA C[C@]1(C2CCN(Cc3ccccc3-c3ccco3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 299798648 QXGLTALKAYFCOP-HHHXNRCGSA-N 461.537 4.808 0 50 JJAA Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4nn(-c5ccccc5C)c5c4CCC5)CC3)n2)cc1 498487374 LWARMBITBDFUCV-OAQYLSRUSA-N 496.615 4.547 0 50 JJAA CC(C)[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N=c1cc(-c2ccc(Cl)s2)[nH][nH]1 2325862290 OZOOLYWKIDVYSE-QHCPKHFHSA-N 466.994 4.689 0 50 JJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=O)N1 675843 LVHPMFBUVCYKCQ-JOCHJYFZSA-N 462.347 4.968 0 50 JJAA Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2ccc(Br)s2)[C@H]3CCC1 1060390 MMGCJKVNJISEGN-INIZCTEOSA-N 451.411 4.856 0 50 JJAA COc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1109459 UKEJHXJGAXWCPH-UHFFFAOYSA-N 466.603 4.639 0 50 JJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1150458 ZUMUMOWPBDHVSX-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1Br 1405715 RFKGXWPNJNWOAF-UHFFFAOYSA-N 453.321 4.779 0 50 JJAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1 2188327 YECOAUMQTQTIQR-UHFFFAOYSA-N 492.663 4.867 0 50 JJAA C[C@H](NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 8989854 XMNVOXCSKXWTLZ-KRWDZBQOSA-N 473.392 4.522 0 50 JJAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(C(=O)C2CCC2)C3)s1 11965306 WEACPQHCSKGHJA-LJQANCHMSA-N 454.636 4.965 0 50 JJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCc1ccccc1 14532133 YMKQAFTZXJXLTP-LJQANCHMSA-N 478.593 4.641 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc4c3OCO4)CC2)[C@H]1OCc1ccccc1 14992240 QHFXYLAQJNCYDF-PXJZQJOASA-N 484.596 4.725 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccc(O)c3)CC2)c1 14997074 DZNXLOKLUALMKE-XMMPIXPASA-N 480.634 4.632 0 50 JJAA CC[C@H](C(=O)c1ccc(Br)cc1)[C@H]1[C@H](C(=O)NC2CCCCC2)C(=O)OC1(C)C 36037818 SEWAQZYWHPLUEA-OTWHNJEPSA-N 464.400 4.675 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 137767679 QZXIZLNPZVLRRS-JIMJEQGWSA-N 450.494 4.900 0 50 JJAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3OC)[C@H](c3ccsc3)C2)cc1 170618364 OCTULVCKMBSIJX-NRFANRHFSA-N 469.588 4.510 0 50 JJAA CCOC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2C[C@@H](O)[C@@]2(C)[C@H]([C@@H](C)CCC(=O)OC)CC[C@H]12 254509590 KIRFLCKWEBLZMD-YUOSJIBJSA-N 494.669 4.718 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)NCc3ccnc(OC4CCC(C)CC4)c3)CC2)cc1F 1875342177 BFPVRULTXPGXNO-UHFFFAOYSA-N 496.627 4.725 0 50 JJAA O=C(C[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1)N[C@H]1CCN(c2ccc(Cl)cc2Cl)C1 1875342418 QQDDBTVHTLIISB-REWPJTCUSA-N 498.410 4.955 0 50 JJAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(Br)cc3)c(C)c2oc1=O 1124458 RIOIHQFZZMCOAN-UHFFFAOYSA-N 487.346 4.930 0 50 JJAA biogenic COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 1149840 DVEZBUPNXSRFLE-UHFFFAOYSA-N 487.386 4.604 0 50 JJAA CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2C1=O 1163805 QIGIYVVLVXQNHR-UHFFFAOYSA-N 492.325 4.852 0 50 JJAA COc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1167497 HPRALOGVIWMOLM-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2ccc(C)cc2)cc1 1171554 DEBXCIBFWXGWSQ-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(Br)cc2)cc(OCC)c1OCC 1173642 UJHGWNNFZOJOQU-UHFFFAOYSA-N 467.385 4.772 0 50 JJAA CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(=O)c3ccccc3OC(C)=O)cc2)cc1 1184540 JGGYSZWIOIRAQP-LICLKQGHSA-N 473.481 4.660 0 50 JJAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 2875881 PTOXCPAIPOOEQZ-UHFFFAOYSA-N 476.904 4.551 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc2c1OCO2 253412763 RXWXRCNGGHBPRA-GOSISDBHSA-N 456.450 4.947 0 50 JJAA biogenic Cc1cc(=O)oc2cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(Cl)cc12 257198707 GOWOSOWXNODCBF-VDCVCMFOSA-N 483.008 4.555 0 50 JJAA biogenic CCOC(=O)c1ccccc1NC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 675046 QZHVNWDEGFACIQ-RTBURBONSA-N 458.440 4.972 0 50 JJAA COc1ccc(C(=O)CSc2nnc(CNc3ccccc3OC)n2-c2ccccc2)cc1 997403 BJZLNSDAXOIWJA-UHFFFAOYSA-N 460.559 4.872 0 50 JJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12 1091380 LRACYKLLBZLHMD-PGAZUGQPSA-N 486.365 4.897 0 50 JJAA COc1ccc(Cc2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1 1113990 WJAJFVVFSYMEQF-UHFFFAOYSA-N 454.280 4.944 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc2)cc1C 2872100 VZAOXVVTZLDKMG-UHFFFAOYSA-N 492.519 4.852 0 50 JJAA CCc1ccc(CNC(=O)[C@@H]2CCCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)C2)cc1 8591211 RHCSYDWLFNAWNN-HXUWFJFHSA-N 463.582 4.692 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc(OC)c1OCc1ccccc1 9934422 XNRURTZXBRNRLG-RUZDIDTESA-N 497.555 4.802 0 50 JJAA Cc1ccc([C@H](NC(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C)c2ccncc2)cc1 11783834 LSMXFUNQJPIHMV-SANMLTNESA-N 478.531 5.000 0 50 JJAA COc1ccccc1/C=C/CN1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cc(C)nn2C)CC1 11967375 HIOZICHQWBIQJD-RQFVKHKJSA-N 486.660 4.846 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3cccc(C)c3)cnc2n1Cc1ccccc1 14537390 YPWMXSFUBCWSRH-DEOSSOPVSA-N 498.583 4.909 0 50 JJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2c[nH]c4ccccc24)CC3)cc1 14732569 FJARWGRNZSFOQH-UHFFFAOYSA-N 488.632 4.674 0 50 JJAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N(Cc4c(C)nn(C)c4C)C(C)C)c3)c2)c1 14962345 ICNMYNZKFBOVHO-UHFFFAOYSA-N 498.631 4.763 0 50 JJAA CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 238924231 RERZBPOOKQSLED-BZUAXINKSA-N 463.958 4.564 0 50 JJAA biogenic Cc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccccc3NS(=O)(=O)c3ccccc3)C2)o1 252495067 OMBLUUHAOWVGBA-QFIPXVFZSA-N 475.526 4.973 0 50 JJAA Cc1ccc(Br)cc1NC(=O)c1cc(C(C)C)nc2c1c(O)nc(=O)n2CC(C)C 485966606 MAJCFUBQOPVDBJ-UHFFFAOYSA-N 473.371 4.600 0 50 JJAA COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br 824525294 GIACDVNDOAXEDW-UHFFFAOYSA-N 458.385 4.586 0 50 JJAA O=C(c1cn(-c2ccccc2)nc1-c1cccc2ccccc12)N1CCCN(C(=O)[C@H]2CCCO2)CC1 1875253172 IBKCBAOXYYCPKH-HHHXNRCGSA-N 494.595 4.546 0 50 JJAA O=C1CCCCN1CCc1nc(-c2ccc(F)cc2)nn1-c1ccc(OCC(F)(F)F)cc1 1875346832 CJSMWDXPYVMODL-UHFFFAOYSA-N 462.447 4.570 0 50 JJAA CCN(CC)c1ccc(C(=O)N2CCC[C@@H]([C@H](O)c3ccc(Br)cc3)C2)c(O)c1 2325853045 BFKIEWMSZJEQGS-VGOFRKELSA-N 461.400 4.587 0 50 JJAA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 1065265 ZEUQFKCHOWKBIV-UHFFFAOYSA-N 494.400 4.587 0 50 JJAA COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCCC2 1111577 PPAYUGIXYIWIJJ-UHFFFAOYSA-N 498.626 4.799 0 50 JJAA COc1cccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 1135570 DXMSXDKOYXDTQN-UDWIEESQSA-N 495.894 4.603 0 50 JJAA Fc1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c(F)c1 2804324 LMVWVHMUBCYDAA-UHFFFAOYSA-N 454.440 4.987 0 50 JJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCC(C(N)=O)CC2)C1 4177217 OQVUASAVQYTPKJ-HNNXBMFYSA-N 473.664 4.550 0 50 JJAA Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N4CCCCCC4)c(=O)c32)c(C)c1 8610571 HFQRKEISMZLJPN-UHFFFAOYSA-N 456.590 4.727 0 50 JJAA O=S(=O)(c1ccc(F)cc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12191271 UKPANMCJQHRQRP-HSZRJFAPSA-N 475.607 4.879 0 50 JJAA CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 12381716 JNSGFOYDQJNQEE-UHFFFAOYSA-N 451.548 4.721 0 50 JJAA COc1ccc(CCN(C)C(=O)c2sc3ncnc(NC[C@H]4C[C@@H]5C=C[C@H]4C5)c3c2C)cc1OC 14882732 VYXOIDQPZNLNPS-HSALFYBXSA-N 492.645 4.956 0 50 JJAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)Cc1ccccc1)C2 14990057 SXZDPJRWGYGEJV-HSZRJFAPSA-N 493.625 4.802 0 50 JJAA Cc1sc2[nH]c(=S)n(NC(=O)[C@H](C)Oc3ccc(F)cc3F)c(=O)c2c1-c1ccccc1 20295165 AVAGDBHJZLHUSK-NSHDSACASA-N 473.526 4.912 0 50 JJAA O=C(Nc1ccc(N2CCC(N3CCC[C@H](c4ccccc4)CC3)CC2)cc1)c1cnccn1 39356555 RYKGRNYJLHZBKH-QHCPKHFHSA-N 455.606 4.967 0 50 JJAA O=C(Cc1c[nH]c2ccccc12)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753038 GECIISLLKLXPKI-UHFFFAOYSA-N 478.394 4.602 0 50 JJAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 239009587 AWSNXVFXFIVLKR-RFZWDSQWSA-N 454.309 4.770 0 50 JJAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245246495 MWHNCJZHYQZQHH-LWSSLDFYSA-N 454.913 4.738 0 50 JJAA COc1cc(NC(=O)[C@@H](C)Oc2ccccc2)c(OC)cc1NC(=O)[C@@H](C)Oc1ccccc1 671312 PTIDLWFSERJJNM-QZTJIDSGSA-N 464.518 4.516 0 50 JJAA O=C(c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 1060077 VJCCQURLZZKSFX-HKUYNNGSSA-N 461.513 4.567 0 50 JJAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(Br)c1 1166334 SLJYAFIYQXEEAI-UHFFFAOYSA-N 493.354 4.715 0 50 JJAA Cc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 1171061 OUOUPRLCNGYHED-UHFFFAOYSA-N 458.967 4.632 0 50 JJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccnn4CC)cc3n2)s1 2805116 VLMDVUOLCZHZBZ-LBPRGKRZSA-N 462.501 4.746 0 50 JJAA CCCCOc1ccccc1C1C(C(=O)OC)=CN(Cc2ccccc2OC)C=C1C(=O)OC 2839783 QQODQFUUVVGUGF-UHFFFAOYSA-N 465.546 4.587 0 50 JJAA Cc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1 2883440 UKPUNRPFEDZKFT-UHFFFAOYSA-N 490.536 4.768 0 50 JJAA S=c1n(CN2CCC3(CC2)OCCO3)nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 8873412 NVGBGTRJMCTIJH-UHFFFAOYSA-N 456.999 4.579 0 50 JJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3Cl)n2C)cc1 9427176 ULLNGMILZNYBEF-UHFFFAOYSA-N 451.777 4.937 0 50 JJAA O=C1CC[C@@H](N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CCN1Cc1ccc(F)cc1F 12099576 MIXZZDITBGTGMC-OAQYLSRUSA-N 482.493 4.848 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3cccc(F)c3F)CC2)n(C)n1 12211434 OUIYWHCOEQDXBP-DEOSSOPVSA-N 466.576 4.602 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cc4ccccc4s3)cnc2n1C[C@H]1CCCO1 14540994 GFWMVQGJHLUYKN-GOSISDBHSA-N 478.574 4.787 0 50 JJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H]1OCc1ccncc1 14880254 QNRCNXUCPQYVHH-FTJBHMTQSA-N 490.003 4.685 0 50 JJAA CCC[C@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)N(CCc2ccccn2)C1=O 14999531 YVMUQUPYUTXUOC-HHHXNRCGSA-N 476.646 4.842 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)C[C@H](O)c4ccccc4)c3C3CC3)n2)c(C)s1 15001814 LNLWLFXLZQUIND-QHCPKHFHSA-N 473.602 4.691 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2F)cc1 15799159 WNRXHYZBYVYOGY-UHFFFAOYSA-N 480.605 4.811 0 50 JJAA Cc1c(Sc2nnc(-c3ccccc3)n2-c2ccccc2)c(=O)[nH]c2cc3c(cc12)OCO3 18250778 MJZKZWNZZSTPBQ-UHFFFAOYSA-N 454.511 4.964 0 50 JJAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(C)C(=O)c1ccc(Cl)cc1 100748074 SLBPIDNPAFKJME-CZAAIQMYSA-N 463.711 4.557 0 50 JJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 238923555 OUCXTBPREUSLHD-SMIHKQSGSA-N 478.932 4.717 0 50 JJAA C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)ccc2F)C[C@H](c2ccccc2)O1 729340111 GGFCZDLQWMEMAP-LJKQEARRSA-N 494.588 4.568 0 50 JJAA CN(C[C@@H]1CCN(C(=O)C[C@@H]2CCC[C@H]3CCCC[C@H]23)C1)c1nccc2c1C(=O)OC2(C)C 1875338039 MHCOBMHPUPUTOI-WOZUAGRISA-N 453.627 4.768 0 50 JJAA O=C(O)c1ccc(C(F)(F)F)nc1NC1CCN(Cc2cccc(Br)c2)CC1 2325852580 LMUJINJOMOZTQU-UHFFFAOYSA-N 458.278 4.638 0 50 JJAA CCn1cc(CNC(=O)Nc2cccc(-c3nc(-c4ccc(Cl)cc4)cs3)c2)c(O)nc1=O 2325860767 TXQCLVAWBWVNFJ-UHFFFAOYSA-N 481.965 4.734 0 50 JJAA C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O)C(=O)c1ccccc1 670103 NMHPJLIYZXPHKT-CQSZACIVSA-N 478.298 4.678 0 50 JJAA Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)oc2ccc(F)cc12 1051725 LJZIYDYUYBJPJE-UHFFFAOYSA-N 452.507 4.953 0 50 JJAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 1109041 GETTVPDDAJJVQC-UHFFFAOYSA-N 464.791 4.659 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(C3CC3)C(=S)N2CCc2ccc(Cl)cc2Cl)cc1 1125699 VMKSAITYTBLTAC-FQEVSTJZSA-N 492.428 4.533 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)ccc1Cl 1126231 ZKFUUDREZFKWOA-UHFFFAOYSA-N 459.248 4.556 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)NC(=O)N1 1157880 VHXCUUBJOXWIQG-JOCHJYFZSA-N 495.377 4.881 0 50 JJAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 2827140 AGQNTRQIBBXFDD-HIPSJFSSSA-N 475.950 4.834 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)sc(C)c1C 2838128 JZVNMDPLDRUWPY-UHFFFAOYSA-N 467.572 4.619 0 50 JJAA CCC1=NN(c2ccccc2)C(=O)[C@@H](CC(=O)Nc2ccccc2)c2cc(OC)c(OC)cc21 4012406 FGSKSXAPKJYZJB-QFIPXVFZSA-N 457.530 4.977 0 50 JJAA Nc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)sc2nc3c(cc12)CCCCC3 6238724 UYHUUNKZUPGNKP-UHFFFAOYSA-N 499.643 4.657 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2cccnc2)cc1 8916860 GSRMMLMTKRNSLB-UHFFFAOYSA-N 475.574 4.776 0 50 JJAA O=C1C[C@@H](N2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 9892287 UKKXNTGBDAZUAI-RUZDIDTESA-N 477.967 4.524 0 50 JJAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1cc3ccccc3[nH]c1=O)CC2 11815210 LREWQXZWMDBFGX-VWLOTQADSA-N 469.629 4.758 0 50 JJAA Cc1cc(C)n(CCC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)n1 12154307 OMEIHJDLBNFAJO-UHFFFAOYSA-N 470.618 4.599 0 50 JJAA CSc1ncccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 12279752 DIDHXWAHQSKWJP-DEOSSOPVSA-N 477.630 4.941 0 50 JJAA COc1ccc(CN2C(=O)[C@](Nc3cc(C)ccn3)(C(F)(F)F)N=C2c2ccccc2)cc1 12463190 DLXNLDBLELRUNQ-HSZRJFAPSA-N 454.452 4.558 0 50 JJAA Cc1cc(C)c(CN2CCC([C@@]3(Cc4ccccc4)NC(=O)N(Cc4cccnc4)C3=O)CC2)cc1C 14983050 LCJDSLCKRUCDBL-WJOKGBTCSA-N 496.655 4.952 0 50 JJAA CCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)ccc1Br 16448571 NXEATRWGDYBLER-UHFFFAOYSA-N 471.804 4.812 0 50 JJAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 19808998 LLQLPKCFMACUPP-UHFFFAOYSA-N 479.341 4.526 0 50 JJAA C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)N(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 239275030 BCNNVNKNYBIKKF-BNUXRISVSA-N 473.038 4.745 0 50 JJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc21 263588231 QPSBPBOBHQJZQD-UPVQGACJSA-N 487.604 4.854 0 50 JJAA CC(C)(C)C1CCC(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)(n2cccc2)CC1 888104891 PLOLTHAFRPKEPG-UHFFFAOYSA-N 465.638 4.883 0 50 JJAA COc1cc(C(F)(F)F)ccc1C(=O)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 1875268271 XUQAJIFSYRCHEA-UHFFFAOYSA-N 463.374 4.736 0 50 JJAA CN1CCO[C@@H]([C@@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)c2ccc(Cl)cc2)C1 1875325611 QPMKHFNHFGKHNT-PKTZIBPZSA-N 477.952 4.737 0 50 JJAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2c(Cl)ccc3ccccc23)CC1 1875328196 FFNOGWOKDMOGSO-UHFFFAOYSA-N 482.911 4.659 0 50 JJAA O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)N4CCC(CC(F)F)CC4)c(F)c3Cl)nn2)o1 1875355454 KSLAXDHUSSUWQR-UHFFFAOYSA-N 496.873 4.585 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1 796790 SHQACWNQLRMOCZ-LJQANCHMSA-N 466.559 4.527 0 50 JJAA CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)ccc21 1124324 GBFRWDQCRIQTRS-UHFFFAOYSA-N 455.967 4.727 0 50 JJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1173124 NCBMVHUJOBTUIA-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1232158 CHQYHRCHYVCCKX-KRWDZBQOSA-N 460.814 4.806 0 50 JJAA COC(=O)c1c(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2667195 ZKHQDNKSQYOJJR-LJQANCHMSA-N 475.825 4.881 0 50 JJAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCCC3)s2)cc1 2825114 JOERBQCQVRLOQX-UHFFFAOYSA-N 490.672 4.806 0 50 JJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 11582558 IPPSRKGTQIMDNV-VSKRKVRLSA-N 479.330 4.509 0 50 JJAA COc1ccc(F)c(C[C@@]2(CCC(=O)NCCc3c(C)[nH]c4ccc(Cl)cc34)CCC(=O)N2)c1 12037543 RSCFPIVIAHVIBU-AREMUKBSSA-N 485.987 4.608 0 50 JJAA COc1ccccc1C1=NN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)[C@](O)(C(F)(F)F)C1 13643036 ZEJCSZRCAHEDHF-GOSISDBHSA-N 472.345 4.629 0 50 JJAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2 14542385 UQHWQZYCAYJYDC-UHFFFAOYSA-N 478.980 4.814 0 50 JJAA COCc1ccc(CN2CCC(c3nnc(SCCc4ccccc4)n3C[C@@H]3CCCO3)CC2)o1 14961443 HXQFTPRBCCHCKO-QHCPKHFHSA-N 496.677 4.911 0 50 JJAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCCC[C@H]4c4cccnc4)c3C)nc1-2 14988014 NWUZKLADPYSMRX-VWLOTQADSA-N 480.572 4.507 0 50 JJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccn2-c2nccs2)n1C[C@@H]1CCCO1 14990929 DPQVQRNFWWJUJU-QFIPXVFZSA-N 494.690 4.937 0 50 JJAA O=C(N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1 25578478 VCHQJAQPSXARAG-CQSZACIVSA-N 487.527 4.969 0 50 JJAA CC(C)N(CC[C@](CCN1CCCCC1)(C(N)=O)c1ccccc1Br)C(C)C 40465246 XVTIFYNWGDEFKM-QHCPKHFHSA-N 452.481 4.557 0 50 JJAA CC1(C)C[C@H]2C[C@@](C)(CN2Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)C1 102031458 SZLVDZUHOYZGNL-YADARESESA-N 461.528 4.724 0 50 JJAA CCOc1cc(-c2nc([C@H]3CC(=O)N(c4ccc(F)cc4)C3)no2)cc(OCC)c1OCC 169755206 DTOMUIYGKQRVAE-INIZCTEOSA-N 455.486 4.592 0 50 JJAA CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CC(=O)N(COC)c1c(CC)cccc1CC 1772765510 HINGZXUSNMJCQT-DEOSSOPVSA-N 476.621 4.872 0 50 JJAA COc1ccc(-c2cc3ncn(CC(=O)N[C@H]4CCC(C)(C)c5ccccc5C4)c(=O)c3s2)cc1 1875352433 HBZLIYYTHZBZLR-FQEVSTJZSA-N 487.625 4.933 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1 845173 MRURCMPFAUQJND-UHFFFAOYSA-N 452.436 4.622 0 50 JJAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)C(c1ccccc1)c1ccccc1 1065404 QBUGWOZLFPDXMW-UHFFFAOYSA-N 466.006 4.822 0 50 JJAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 1787263 PJPDRUXPMMZBTF-OAHLLOKOSA-N 452.557 4.773 0 50 JJAA CCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 2861127 VIWDUXBKXKIPJT-UHFFFAOYSA-N 466.559 4.544 0 50 JJAA Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)OCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 4242180 KVSFEVYZRZXPHU-UHFFFAOYSA-N 492.528 4.769 0 50 JJAA COCC(=O)Nc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)cc2nc(-c3cccnc3)n(C)c12 11964240 BTHXUCITJOOIRS-XZOQPEGZSA-N 497.599 4.676 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)c2C2CC2)nc1-c1cccs1 14989590 FOPIKYIOQXRADI-JOCHJYFZSA-N 498.656 4.971 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H]3c3nc4ccc(F)cc4[nH]3)CCC(=O)N2)cc1 14994068 JRRIGGOYEBRMKD-ATIYNZHBSA-N 480.609 4.759 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1 15686097 ODAMJXLICPLISA-QFIPXVFZSA-N 477.611 4.647 0 50 JJAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 20119688 HDAZODQFVJMAQN-PMERELPUSA-N 485.672 4.988 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239347116 MDKFZTPGASUDNX-OPLYSGQSSA-N 453.325 4.803 0 50 JJAA C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)C(=O)N[C@H]1CCCc2ccccc21 252444189 OELGLKDKCQQPQF-NBCNXNJRSA-N 498.048 4.903 0 50 JJAA Cc1ccc2nc([C@H]3CCCN(C(=O)[C@H]4CCCN4C(=O)c4ccc5ccccc5c4O)C3)[nH]c2c1 436793282 KBECBGJEVQYNHX-NBGIEHNGSA-N 482.584 4.741 0 50 JJAA O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CC[C@@H](Oc2ccc(C3CC3)cn2)C1 858072946 YRSXNTPMUPDCPX-HXUWFJFHSA-N 475.549 4.701 0 50 JJAA Cc1ccc2nc(COc3ccccc3C(=O)N[C@H]3CCc4nc(-c5ccccc5)cn4C3)cn2c1 1875256953 MDUHHZHZPGRRPX-QFIPXVFZSA-N 477.568 4.830 0 50 JJAA COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 2798346 KAADGRSMZPQHRX-QGZVFWFLSA-N 481.345 4.867 0 50 JJAA CCOc1cc(CNC2CCCC2)cc(Br)c1OCC(=O)Nc1ccccc1OC 8437938 RHVNWCJZZZGLLI-UHFFFAOYSA-N 477.399 4.906 0 50 JJAA COc1ccc(OCCOc2cc(C)cc(C)c2)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 9113476 FXFPGLBVLJZIEG-XYGWBWBKSA-N 472.566 4.540 0 50 JJAA O=C(CC1CCCC1)NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 12148861 YPUHGTPOQVRMPO-GOSISDBHSA-N 468.545 4.754 0 50 JJAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1c(C)nn(C(C)C)c1C)CC2 12183818 CQTYAUSVVRRYIN-FTJBHMTQSA-N 452.643 4.601 0 50 JJAA O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1 12219215 IRLKXODGKHXAMZ-XLIONFOSSA-N 480.914 4.891 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)c1 239222130 UKOJCNGVUDPZEE-OSTKYOLVSA-N 478.854 4.747 0 50 JJAA O=C(Nc1cccc(N2CCC(NC[C@@H](c3ccc(F)cc3)N3CCCC3)CC2)c1)c1cccnc1 299762866 CKYUZGQIFZEWLR-NDEPHWFRSA-N 487.623 4.869 0 50 JJAA O=C(Nc1cccc(-c2nc(-c3nccc4ccc(Br)cc34)no2)c1)[C@H]1CCCO1 2325776721 PLPCAXMHTLSUSO-GOSISDBHSA-N 465.307 4.832 0 50 JJAA COc1ccc(C)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 1174150 TUXDSWYGOQPPQQ-UHFFFAOYSA-N 452.576 4.763 0 50 JJAA COc1ccccc1C(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1 2233620 AOIYGFBDECPYSE-UHFFFAOYSA-N 468.557 4.852 0 50 JJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)Nc1ccccc1F 2261737 AZQRJHCUIYXKSJ-UHFFFAOYSA-N 484.354 4.962 0 50 JJAA CCOc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2810720 PPCZVEPNCGEMNZ-UHFFFAOYSA-N 472.994 4.877 0 50 JJAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 2836433 QUJOSIRPFIXVLR-UHFFFAOYSA-N 495.345 4.557 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2C)sc2c1CCCC2 3003873 VVARBVBFEHJMSH-UHFFFAOYSA-N 452.370 4.892 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(F)cc3)C(C)C)n2CC)cc1 9305328 GXCFOXNZAXUUNG-QFIPXVFZSA-N 499.612 4.694 0 50 JJAA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1 11784275 POTIGKLYFHVOQY-NDEPHWFRSA-N 464.629 4.832 0 50 JJAA Cc1cc(=O)c(C(=O)NCCc2cccnc2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 12129771 QETKOLUWULNPQT-XMMPIXPASA-N 473.623 4.964 0 50 JJAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)NCc1ccccc1F 12185353 ULGWWLBSPLKSCJ-UHFFFAOYSA-N 492.526 4.650 0 50 JJAA COc1ccc(CN(Cc2cc3cc4c(cc3nc2N(C)C)CCC4)C(=O)Cn2nc(C)cc2C)cc1 12279231 CEWPUDPTGCKMKZ-UHFFFAOYSA-N 497.643 4.840 0 50 JJAA COc1ccc(CN2CCC([C@@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)c2ccccc12 14879519 RUBDMHJFLULVGS-AREMUKBSSA-N 463.603 4.633 0 50 JJAA O=C(O)c1[nH]c2ccccc2c1C(c1ccc2c(c1)OCO2)c1c(C(=O)O)[nH]c2ccccc12 15016909 UHVHJHZTQCYWEW-UHFFFAOYSA-N 454.438 4.955 0 50 JJAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1C 16400758 FCEZYWSNTMYSBV-NHCUHLMSSA-N 493.629 4.588 0 50 JJAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1 20469882 VRQPTQSMCMPZOC-FQEVSTJZSA-N 477.992 4.704 0 50 JJAA Cc1cc(=O)oc2cc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(Cl)cc12 252515064 GOWOSOWXNODCBF-KJFZKBRNSA-N 483.008 4.555 0 50 JJAA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253412679 RSEMBESAIMMONN-HNNXBMFYSA-N 462.841 4.989 0 50 JJAA biogenic CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1c(Cl)nc2sccn12 728578121 TXEFLLZPDCDZMZ-UHFFFAOYSA-N 490.035 4.784 0 50 JJAA O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 1857529890 AAZRKMVSOCKLAS-UHFFFAOYSA-N 465.859 4.887 0 50 JJAA CCN(CC(F)(F)F)C(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 1875343170 FDUUSTWFZMWPOE-UNMCSNQZSA-N 464.484 4.599 0 50 JJAA Cn1c(-c2cccc(NC(=O)[C@@H]3C[C@H]4COCC[C@@H]4N(C(=O)OC(C)(C)C)C3)c2)nc2ccccc21 1875352497 JQPGHTISXVOXTD-QTEQDKRBSA-N 490.604 4.841 0 50 JJAA CCc1c(O)nc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)n(-c2cccnc2)c1=O 2325729103 BMIYDEIWJUIMHM-UHFFFAOYSA-N 466.607 4.873 0 50 JJAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1 844970 JGLLLDNHHXTYCA-UHFFFAOYSA-N 469.442 4.517 0 50 JJAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 994722 NMZNHLRSWSBPHQ-UHFFFAOYSA-N 479.945 4.632 0 50 JJAA Cc1ccn2cc(-c3cccc(NS(=O)(=O)c4ccc(I)cc4)c3)nc2c1 1123074 NGZAPGUQRSBRPX-UHFFFAOYSA-N 489.338 4.715 0 50 JJAA O=C(C[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)N1CCc1cccs1)Nc1ccccc1 1127871 CTWPJMVCWLGYBO-FQEVSTJZSA-N 453.951 4.810 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 1150671 HHKPXJFPPHAPSW-UHFFFAOYSA-N 493.423 4.614 0 50 JJAA Cc1ccc(NC(=S)Nc2cnn(Cn3cc(NC(=S)Nc4ccc(C)cc4)cn3)c2)cc1 2799352 BRFSJWVYFUIGCD-UHFFFAOYSA-N 476.635 4.820 0 50 JJAA COc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 2813016 ORKFNVYIKZIUHF-UHFFFAOYSA-N 478.492 4.856 0 50 JJAA O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2877978 WLFNXCVUMKYUFP-UHFFFAOYSA-N 471.019 4.916 0 50 JJAA COC(=O)CCCCc1cc(Br)c(CCCCC(=O)OC)c(Br)c1N 3131023 NESZQVPEXFVXOM-UHFFFAOYSA-N 479.209 4.565 0 50 JJAA Cc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3n2)cc1 8767066 MGMGXDVTDTYAIJ-XDHOZWIPSA-N 464.344 4.697 0 50 JJAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)c1ccc(CC(C)C)cc1)CC2 11965121 VZJVYODPNAYIOJ-IZLXSDGUSA-N 497.639 4.954 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(Cc2ccc3ccccc3c2)N1 12038237 DUQGJVRUHAOYGR-PDDLMNHVSA-N 468.597 4.933 0 50 JJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2cc(F)ccc2F)CC1 12194271 RIVDKBBPQBVQGV-ZHMUPQBKSA-N 476.514 4.975 0 50 JJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@@H](COc4ccc(OC)cc4)C3)c(C)o2)cc1 12590901 NMROXKAOMXHLLK-LJQANCHMSA-N 450.535 4.736 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C(C)(C)C)cc3)c2=O)=N1 16699840 NKPHXYGXUVIIKS-FGGAIWKESA-N 480.655 4.546 0 50 JJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2cccc(Cn4cccn4)c2)C3)c1 20272301 YCJHPSNFEHQUBN-DEOSSOPVSA-N 483.543 4.982 0 50 JJAA CN(Cc1ccc(OC(F)(F)F)cc1)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 55100250 HYKHXUYICRSPSG-UHFFFAOYSA-N 486.947 4.926 0 50 JJAA C[C@H](CNC(=O)c1cccs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55198081 VWHQTKSHVFCRHD-LJQANCHMSA-N 470.038 4.921 0 50 JJAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C(=O)O)N(c4ccccc4)O[C@H]3C2=O)cc1 230057513 OPXAHFXFFJHGIH-ISJGIBHGSA-N 486.524 4.615 0 50 JJAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@H]12 245237272 YROXJZNASOVXND-BYXVQRNISA-N 495.025 4.768 0 50 JJAA COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409241321 RDFWFZSCJNAGOC-CIAFOILYSA-N 492.915 4.719 0 50 JJAA O=C(Nc1ccc(CC[C@H](O)c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1875312404 AWOILUIYSIDLPM-SANMLTNESA-N 478.614 4.780 0 50 JJAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 1875330941 IZPTUCNMNINYRD-IBGZPJMESA-N 490.510 4.802 0 50 JJAA O=C(c1conc1C(F)(F)F)N1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1 1875346110 SYBREPSDGVTYFI-UHFFFAOYSA-N 487.869 4.919 0 50 JJAA O=c1ccnc2sc(Sc3ncc(-c4ccc(Cl)cc4)n3Cc3ccccc3)nn12 2325723877 DZCSKBXMDWIEBW-UHFFFAOYSA-N 451.964 4.867 0 50 JJAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 1015005 DGWBQDRHXAHBLY-UHFFFAOYSA-N 463.386 4.501 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)C(C)C)c3)cc2)cc1 1114240 RIOFJBPYXIUXDQ-UHFFFAOYSA-N 451.548 4.643 0 50 JJAA CCN(CC)C(=O)c1cc(I)ccc1NC(=O)c1ccccc1Cl 1132302 AIGORGFDGHMOBE-UHFFFAOYSA-N 456.711 4.679 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 1138946 ZGZFKQBRCSDVHQ-UHFFFAOYSA-N 487.386 4.604 0 50 JJAA C[C@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCC(N)=O)n(Cc3ccccc3)c(=O)c21 1186570 LIPIHQOHTQYYJN-MUUNZHRXSA-N 473.642 4.930 0 50 JJAA CCCC[C@@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 2814131 IGXJBAGCZANXJZ-DEOSSOPVSA-N 455.510 4.935 0 50 JJAA Cc1ccccc1[C@]1(CC(=O)N2CC[C@H](c3ccccc3F)C2)CC(=O)N(Cc2ccccc2)C1=O 11815618 JSSSWDFGBUDVQF-JHOBJCJYSA-N 484.571 4.737 0 50 JJAA O=C(CCc1nc2cc(F)ccc2[nH]1)N1CCOc2ccc([C@@H](O)C3CCCCC3)cc2C1 12078280 QGXGAXHIMAQHMB-SANMLTNESA-N 451.542 4.670 0 50 JJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1cccc(I)c1 22023064 MRKTWTWHVFELHQ-GHTZIAJQSA-N 460.315 4.560 0 50 JJAA COc1ccc(Br)cc1CN(C)[C@@H](c1ccccc1)c1nnnn1-c1ccccc1C 22077866 PRVCJFXWAROQNR-QHCPKHFHSA-N 478.394 4.963 0 50 JJAA Fc1cc(F)cc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1 55099623 IOMKFDHCYNVZQW-UHFFFAOYSA-N 465.544 4.798 0 50 JJAA Cc1cc(NC(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)cnc1N1CCCC[C@H]1C 1875307610 GBEVSXJVCCOXCH-CQSZACIVSA-N 462.451 4.760 0 50 JJAA CC[C@@H]1Oc2cc([C@H](C)NCc3nc(-c4cc(Br)cs4)no3)ccc2NC1=O 2325860739 RIJOEYPQKMHGHV-HZMBPMFUSA-N 463.357 4.521 0 50 JJAA O=C(COc1ccc(Cl)c2ccccc12)NS(=O)(=O)c1csc(-c2ccccc2)n1 2325866163 BZIIXUIEIOEOQZ-UHFFFAOYSA-N 458.948 4.501 0 50 JJAA Cn1nc(-c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2c1=O 1113712 MCIJYKIQEDZWJR-UHFFFAOYSA-N 453.420 4.637 0 50 JJAA O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1CCNc1cccc2ccccc12 1212152 XZTKJMYAAKMXBK-UHFFFAOYSA-N 488.547 4.501 0 50 JJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1 2875360 PUUDZCJVUWXANB-UHFFFAOYSA-N 488.617 4.711 0 50 JJAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3142384 VOWMIVLACRSMGM-MRXNPFEDSA-N 494.231 4.711 0 50 JJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N[C@H](C)c2ccccc2)cc1 4647552 KFRXDEFKVZKEQN-MRXNPFEDSA-N 461.547 4.562 0 50 JJAA CSc1ccc2cc(CN[C@@H]3CCS(=O)(=O)C3)c(OCc3cccc(C(F)(F)F)c3)nc2c1 11910726 LQIKWDMESPXCRD-LJQANCHMSA-N 496.576 4.831 0 50 JJAA O=C1[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229972344 DSKQGJXZLGUQBV-PWRODBHTSA-N 467.294 4.639 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239248129 YCWMJWRTMNGVAJ-JKUBGBAOSA-N 496.346 4.591 0 50 JJAA CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3nc4ccccc4s3)C(=O)[C@@]12C 825115686 OBRXXYMCCULAMJ-VWLOTQADSA-N 473.510 4.600 0 50 JJAA biogenic COC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CC[C@@H](C)C2 628191 VZTIEFIZIBLKEK-CYBMUJFWSA-N 480.615 4.895 0 50 JJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3N2)cc1 1068468 BAIQUTTVSCYBHJ-IFMALSPDSA-N 485.510 4.514 0 50 JJAA O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)N1c2ccccc2Sc2ccc(Cl)cc21 1069745 YVYRMSSYGZBQEX-UHFFFAOYSA-N 495.973 4.966 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC)c(OC)c4)c3n2)cc1 1517127 LVTVENAQLWHVSA-UHFFFAOYSA-N 472.423 4.693 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 3105478 UUCZPXVBIGMRQM-UHFFFAOYSA-N 480.920 4.851 0 50 JJAA Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(NC(=O)c2ccccc2Cl)c1 9805322 OUXOYUXDCXTOOM-UHFFFAOYSA-N 484.025 4.929 0 50 JJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)[C@@H]3CC(=O)c5ccccc53)CC4)ccc2s1 11816080 UHPPEBGXSQXNJZ-UXHICEINSA-N 459.571 4.542 0 50 JJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCC(=O)c2ccc(F)cc2)C3)c1 12161110 YDAUYRIMHBCNJD-UHFFFAOYSA-N 463.505 4.894 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14733650 PLRVPIVHPJTHNB-GFJJVLISSA-N 476.577 4.561 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2 14747764 ABQVURHUEHSBMY-OAQYLSRUSA-N 488.632 4.817 0 50 JJAA Cc1nc(C(=O)NCCCOc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)cs1 14884167 STGFXQDJSLHUPB-UHFFFAOYSA-N 485.053 4.626 0 50 JJAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cccc(OCCO)c2)CC1 14996336 AXOWNVYLGZSKDR-SANMLTNESA-N 497.035 4.900 0 50 JJAA COc1ccc(CN[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)c(OC)c1 15006247 PUCBKBLHCYAUQH-NRFANRHFSA-N 489.641 4.755 0 50 JJAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1I 55529413 BOWDBMZLEJJNQG-UHFFFAOYSA-N 497.380 4.866 0 50 JJAA N=C(S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 137382479 YZFSNINMRWTTNF-GOTSBHOMSA-N 472.545 4.977 0 50 JJAA CCc1nnc(N(C)Cc2ccc(SC)c(OC)c2)n1CCc1ccc(OCC(F)(F)F)nc1 2325842723 GSPLSIUKLHVUJQ-UHFFFAOYSA-N 495.571 4.786 0 50 JJAA C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(-n2cccn2)cc1 2325862922 NVTPCKVCYUONBT-INIZCTEOSA-N 498.967 4.957 0 50 JJAA COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 658910 YLAXRSXHKSDIHG-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 861175 CGGKDCONHFXQRO-XMMPIXPASA-N 458.470 4.579 0 50 JJAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(SC)cc2)c(OC)cc1Cl 1056894 XKXORLICUDAMGQ-HXUWFJFHSA-N 471.970 4.598 0 50 JJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1Cl 1128489 IVVBIOFOSADOLX-UHFFFAOYSA-N 458.967 4.876 0 50 JJAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 1143936 RABLTXVKAIBUHP-UHFFFAOYSA-N 480.995 4.649 0 50 JJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 1193917 MHFXLXAPSUCHAE-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C)c1ccc(F)cc1 2884289 FVRMWTSGOIMMFR-UHFFFAOYSA-N 476.957 4.939 0 50 JJAA CC(C)(C)OC(=O)N[C@H](C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4284386 VJLMKRMQAHWPID-UZUQRXQVSA-N 480.561 4.768 0 50 JJAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCCOC)cc1 9971461 STDPVHOWDQYAMB-IBGZPJMESA-N 462.637 4.631 0 50 JJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1CCc1nc2cc(Cl)ccc2[nH]1 11789816 KHUVQCPTIBAOHJ-SFHVURJKSA-N 464.919 4.949 0 50 JJAA Cc1nn(C)c(Cl)c1CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 11969828 ZNHHJVWASALNHV-AREMUKBSSA-N 492.067 4.905 0 50 JJAA COc1cccc(CNC(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)c1OC 12190717 HVAFLTPPGOQPNQ-GDLZYMKVSA-N 472.585 4.659 0 50 JJAA COc1ccc2[nH]cc(CCNC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5OC)nc34)c2c1 13961392 FXEWTVIDSLOLID-UHFFFAOYSA-N 491.498 4.805 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccccc4N(C)C)c(C)o3)cc2)o1 14884386 QTLMBCYZTZHUSX-UHFFFAOYSA-N 488.544 4.638 0 50 JJAA O=c1c(CNCc2ccccc2C(F)(F)F)cc2cc3c(cc2n1CCN1CCCCC1)OCO3 14993825 HOHSLTQWUGCXPG-UHFFFAOYSA-N 487.522 4.525 0 50 JJAA CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1 87723492 RADRIIWGHYFWPP-WEVVVXLNSA-N 493.571 4.591 0 50 JJAA Cc1c(CCC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 217443610 UJDIPMBAYFZDCZ-IYARVYRRSA-N 479.573 4.975 0 50 JJAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239135313 LAVVQTJTFVXUHC-PSJNWGMYSA-N 453.325 4.803 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 239274845 ASXVFWBECPQAOH-VSKRKVRLSA-N 452.869 4.539 0 50 JJAA COC(=O)COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409413366 BLHKIZXISFTFLX-DEOSSOPVSA-N 473.529 4.624 0 50 JJAA CCCc1c(C(=O)N2CC[C@@H](Oc3cccc(F)c3)C2)nnn1-c1ccc(C(C)(C)C)cc1 1462252787 ZQQTVPKXWTUWTA-JOCHJYFZSA-N 450.558 4.950 0 50 JJAA O=C(N[C@H](CNC(=O)[C@@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccc(F)cc12 1875361691 YZDLLZNXZXIHOE-LOSJGSFVSA-N 453.517 4.915 0 50 JJAA O=C(CN(Cc1ccccc1)C[C@@H](O)c1ccccc1)Nc1cc2c(cc1Cl)OCCCO2 2325861465 QUFATWWPJJMQOL-HSZRJFAPSA-N 466.965 4.676 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 903698 PHXLJXNTXCAAJH-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 1051561 BPNRXRHUJUXOOG-UHFFFAOYSA-N 460.939 4.719 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OC)N(C(C)=O)c1ccccc1-2 1159944 BPZKDLBIHMSQFP-HXUWFJFHSA-N 487.379 4.866 0 50 JJAA CC(C)(C)SCCNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 2990030 XTQOVVUEWCRTHD-UHFFFAOYSA-N 455.045 4.568 0 50 JJAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 6491893 DZBHVIOEJZRHSQ-VCHYOVAHSA-N 479.913 4.666 0 50 JJAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3N2)cc1 8387602 PGZJGGCIQOMJOO-RBBKRZOGSA-N 487.501 4.953 0 50 JJAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4cccnc4C)c(C)o3)c2)cc1 11841144 ZBVMYQGEPCHFRM-UHFFFAOYSA-N 470.529 4.609 0 50 JJAA CCCc1cc(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)no1 11880673 AVJVMMBMJVRHRA-RUZDIDTESA-N 496.558 4.536 0 50 JJAA CCCc1cc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)no1 11880674 AVJVMMBMJVRHRA-VWLOTQADSA-N 496.558 4.536 0 50 JJAA CCc1cccc2c(C(=O)C(=O)N3CCN(c4ccccc4)CC3)cn(Cc3ccccc3)c12 12413550 BIMXBHGMIFRTNB-UHFFFAOYSA-N 451.570 4.784 0 50 JJAA C[C@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCCN(C)C 14879329 MJOLEKBPBPXRPG-HXUWFJFHSA-N 451.636 4.665 0 50 JJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)OC[C@@H]3CCCN4CCCC[C@@H]34)c2n1 15276459 VGDAQBDEZHYPBP-JXFKEZNVSA-N 470.520 4.764 0 50 JJAA COc1ccc(Cn2nc(C)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2C)cc1OC 20616377 UQBMXOFYARZZLU-UHFFFAOYSA-N 493.511 4.785 0 50 JJAA CCCCOc1ccc(/C=c2/sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1 26687374 LOHKFEOAAMQWQR-ZVHZXABRSA-N 485.565 4.623 0 50 JJAA O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239412539 SUYDPGPAZLKNHF-UXSPOZFSSA-N 459.373 4.544 0 50 JJAA Cc1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1 251502421 XEIDHZMMUBWCJT-NSBPXKJOSA-N 486.564 4.522 0 50 JJAA COc1ccc(C(=O)N2CCN(Cc3nc(NCc4ccc(C)cc4)c4ccccc4n3)CC2)cc1 299780809 CAVSSKNIDQRZSB-UHFFFAOYSA-N 481.600 4.517 0 50 JJAA O=C(CCc1ccc2c(c1)OCO2)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1 299801483 ZHHKNWWWHALSTB-UHFFFAOYSA-N 460.578 4.689 0 50 JJAA Cc1ccc(Oc2ccc(NC(=O)N[C@H]3CCCN(c4ccccc4Cl)C3=O)cc2)nn1 1200638193 COQXUPVNYXKEDT-IBGZPJMESA-N 451.914 4.548 0 50 JJAA O=C(CN(Cc1ccccc1)C[C@H](O)c1ccccc1)Nc1cc2c(cc1Cl)OCCCO2 2325861466 QUFATWWPJJMQOL-QHCPKHFHSA-N 466.965 4.676 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4ccccc34)cc2)cc1 675084 AAELYXQVGCXFAM-UHFFFAOYSA-N 462.527 4.667 0 50 JJAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCN(c2ccccc2)CC1 900976 NUSRSEMBKQWFRC-KRWDZBQOSA-N 472.536 4.992 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl 1078937 BOXQVRKIVSCGCW-UHFFFAOYSA-N 453.322 4.967 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(F)cc2)cc1OC 1147899 YJBMZSBFLOYQAD-UHFFFAOYSA-N 486.565 4.800 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1Cl 1169858 DHIDIPAMEZPDGK-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA COc1ccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)cc1 1177491 NVTOUQMOCZRGPB-UHFFFAOYSA-N 460.349 4.802 0 50 JJAA C[C@H]1CCc2sc3ncnc(N4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)c3c2C1 1246387 BGXKDGSZFBQSSH-ZDUSSCGKSA-N 497.473 4.634 0 50 JJAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1Cl 2866226 KQQROQSCOXPXHV-UHFFFAOYSA-N 477.007 4.759 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 6244841 OSBDKKYGEGVYTB-UHFFFAOYSA-N 492.988 4.987 0 50 JJAA C[C@@H](NCc1cc(Br)ccc1OCC(=O)NCc1ccccc1)c1ccccc1 13153141 ILDGMUUMFPEELX-GOSISDBHSA-N 453.380 4.995 0 50 JJAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 13552837 OHNOHZYIEIIUNQ-CPUCHLNUSA-N 467.658 4.751 0 50 JJAA CS(=O)(=O)n1nc(-c2ccc(OC(F)F)cc2)c(Cl)c1-c1ccc(OC(F)F)cc1 20617877 RGLOUWQLAMCSNA-UHFFFAOYSA-N 464.824 4.881 0 50 JJAA COC(=O)CN1[C@@H](c2ccccc2)c2cc(C)ccc2N[C@H]1c1cc(OC)c(OC)c(OC)c1 55145964 LNADYRMJMPIHGH-AHKZPQOWSA-N 462.546 4.710 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[C@H](C)C[C@H]4C)cc3N2)cc1OC 239412346 SOTLXKIZWFXZKE-VOMKJEOTSA-N 466.504 4.821 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1cccc2ccccc12)CC3 299764126 SWULNGQSIJNEBZ-HXUWFJFHSA-N 452.583 4.702 0 50 JJAA CCCCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)cc2)c1 334157021 CMOJZHHSZPGFEC-UHFFFAOYSA-O 487.403 4.902 0 50 JJAA C[C@H](c1ccc(Br)cc1)c1noc(Cn2cnc3ccc(Br)cc3c2=O)n1 1875334868 ISUSZTLIFWNMOM-LLVKDONJSA-N 490.155 4.505 0 50 JJAA O=C(N[C@@H](c1ccc(-c2nn[nH]n2)cc1)c1cccc(Cl)c1)c1cnoc1Cc1ccccc1 2325825376 NRRXJXVCHHPNED-QHCPKHFHSA-N 470.920 4.618 0 50 JJAA COc1ccc(OC)c(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 827618 NHUNLZBZTDHOJV-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 1177832 QHLJNXYXDUSJAN-UHFFFAOYSA-N 457.515 4.692 0 50 JJAA CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(Br)c2)sc2c1CCCC2 2339934 NKUGWCWWJSUTRS-UHFFFAOYSA-N 467.410 4.693 0 50 JJAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(C)c2oc1=O 2851707 LTAWAYJBTOVGAL-UHFFFAOYSA-N 451.519 4.540 0 50 JJAA OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O 3991624 DAFYYTQWSAWIGS-DEOSSOPVSA-N 486.436 4.608 0 50 JJAA fda COc1cccc(Nc2nc(N)nc(CSc3nc(O)cc(CSc4ccc(C)cc4)n3)n2)c1 9161369 GRBFGERACLGQNH-UHFFFAOYSA-N 493.618 4.595 0 50 JJAA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)NC2=S)cc1 9295894 GOYYFPKEJBIMNH-JCMHNJIXSA-N 460.555 4.935 0 50 JJAA Cc1ccc(OCc2c(C(=O)N3CCc4ccccc4C3)c(=O)cc(C)n2Cc2ccccn2)cc1 11913276 GJFZHLOPZSMFIM-UHFFFAOYSA-N 479.580 4.686 0 50 JJAA COc1cc(CC(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)cc(OC)c1OC 11966439 XRYCPNKICYCARK-GOSISDBHSA-N 481.980 4.772 0 50 JJAA Cc1ccccc1[C@@H](NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)c1ccncc1 12247422 PSDQRVYVACBYQW-NDEPHWFRSA-N 478.600 4.780 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3C)cnc2n1CCc1ccc(OC)cc1 14532410 MJFLTZUSVOIEQH-UHFFFAOYSA-N 486.572 4.953 0 50 JJAA COCc1ccc(C(=O)N2CCc3c(cc(-c4ccccc4F)c(=O)n3Cc3ccncc3)C2)s1 14745130 WRAAVILTMMOXSN-UHFFFAOYSA-N 489.572 4.504 0 50 JJAA Cn1cc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)c2ccccc21 14746815 FNEOZILPXBWIAO-UHFFFAOYSA-N 493.611 4.573 0 50 JJAA COc1ccc(CC(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc1OC 14954826 HZJGASXQYVCXRB-NRFANRHFSA-N 477.532 4.683 0 50 JJAA CC(C)Cn1cc(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)c(C(=O)N2CCCCCC2)c1 14991952 JOEOLTQMZOLEQK-UHFFFAOYSA-N 492.645 4.574 0 50 JJAA O=C(c1cn[nH]c1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1 15068555 BNPRPIBXJHLOPI-UHFFFAOYSA-N 483.450 4.651 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 19839945 TWMHRMPGZGGZGQ-GDLZYMKVSA-N 496.659 4.510 0 50 JJAA O=C(Nc1cccc(O)c1)C(=O)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21 100721740 ZPGSJKQHAAINEI-KNQAVFIVSA-N 484.291 4.617 0 50 JJAA C[C@H](CCC(=O)N1CCSCC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334161980 LINONZLSGKAWTD-SFNIFFSKSA-N 477.755 4.969 0 50 JJAA COc1cccc(-c2nc(CC(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)cs2)c1 1775968475 IXUNYUZRHGCGNA-UHFFFAOYSA-N 475.614 4.836 0 50 JJAA CCOC(=O)c1c(NC(=O)[C@@H](C)c2c(C)nn(C)c2C)sc(C(=O)Nc2ccc(OC)cc2)c1C 1875257717 RCEYDDZQWPYUAJ-AWEZNQCLSA-N 498.605 4.587 0 50 JJAA CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3 949958 SRQCAOMSHUMOAK-UHFFFAOYSA-N 462.040 4.940 0 50 JJAA CCCN(C(=O)c1ccc(-n2cnnn2)cc1)[C@@H](C(=O)Nc1c(C)cccc1C)c1ccccc1 970278 JYMLGBJSZKHCAU-RUZDIDTESA-N 468.561 4.511 0 50 JJAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1 1061453 CEEHCFOSAYCPMA-ZDUSSCGKSA-N 465.406 4.843 0 50 JJAA Cc1[nH]c2nc(NCc3ccc(OCc4ccccc4)cc3)nn2c(=O)c1Cc1ccccc1 1076669 NKQHJPFWXRRONS-UHFFFAOYSA-N 451.530 4.508 0 50 JJAA C[C@@H](C(=O)NCCSc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2816073 FSYYEYBLAHUVQZ-IBGZPJMESA-N 470.616 4.542 0 50 JJAA CCCCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 2914642 WYDKKIHOXPNVNL-NRFANRHFSA-N 484.379 4.803 0 50 JJAA biogenic CC(C)(C)SCCNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 2993057 ZTGNEGGMHQJJAB-UHFFFAOYSA-N 475.463 4.837 0 50 JJAA CCN(CC)CCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 11910535 RZDWWCXRRAVIPG-VWLOTQADSA-N 497.611 4.885 0 50 JJAA COc1ccc2c(c1)O[C@H](C)CN(CCC(=O)NCC[C@@]1(c3ccccc3)CCOC(C)(C)C1)C2 12454636 QNGORCMVNLPQQX-KPURRNSFSA-N 480.649 4.702 0 50 JJAA CCc1cccc(C)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13896504 FXRTZJFWWSMSED-UHFFFAOYSA-N 468.575 4.652 0 50 JJAA Cc1cc(=O)c(C(=O)N(CCO)C(C)C)c2n1-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 14881196 QHUOVUHCEZCTCM-DEOSSOPVSA-N 484.568 4.657 0 50 JJAA CCn1nc(C)c(CN2CCC([C@@H](Cc3cccc(OC)c3)N(C)C(=O)c3ccccn3)CC2)c1C 14991726 HWDIRPJFYNVOIH-MUUNZHRXSA-N 489.664 4.519 0 50 JJAA CC[C@@H](C)n1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 15002899 QOZCKEAPKCTPBT-QGZVFWFLSA-N 493.526 4.664 0 50 JJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc(Cl)c1 23361120 XVDAMKLVYKVECC-CTNGQTDRSA-N 453.936 4.616 0 50 JJAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)c1cc(=O)c2ccccc2o1 253392117 LAEPKWKDZVQWLZ-IQUYLVHPSA-N 498.491 4.959 0 50 JJAA COc1ccc2c(-c3nc(-c4ccc(O)c(OC)c4)c(-c4oc(C)cc(=O)c4O)[nH]3)c[nH]c2c1 1857526500 JSJGQSGMPDWUAT-UHFFFAOYSA-N 459.458 4.582 0 50 JJAA C[C@@H](C(=O)N(C)Cc1ccc(C(F)(F)F)cc1)n1cc(COc2ccc(Cl)cc2)nn1 1875329953 MFLSELSTYNCLEC-AWEZNQCLSA-N 452.864 4.749 0 50 JJAA COc1ccc(Cc2noc(-c3cc(N4CCNC4=O)c(F)cc3F)n2)cc1SC(F)(F)F 1875335187 VWZSZYMJFSDUOK-UHFFFAOYSA-N 486.422 4.756 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 630277 ZVGRHWZDOBWBPQ-HXUWFJFHSA-N 453.466 4.904 0 50 JJAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 2867066 SHIALOALVAXIOD-CYBMUJFWSA-N 491.386 4.666 0 50 JJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2cc(C)c(Cl)c(C)c2)CC1 4125337 UZGMHJUKJNMCIT-UHFFFAOYSA-N 464.393 4.686 0 50 JJAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccc(-c5ccco5)cc4)CC3)O2)cs1 11788394 BDRWZAJMUWFBEB-NRFANRHFSA-N 451.592 4.655 0 50 JJAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccsc2)CC3)c1 11910901 PEPWKEQWILDPTJ-JOCHJYFZSA-N 451.640 4.532 0 50 JJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 12417487 UWNVBTXMXUVBBR-UHFFFAOYSA-N 479.573 4.535 0 50 JJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCCC3)cnc2n1CCCc1ccccc1 14743973 LQPVDYOSRHTSPZ-FQEVSTJZSA-N 490.604 4.785 0 50 JJAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14745534 CKOQLUMQWHDAAA-UHFFFAOYSA-N 460.578 4.673 0 50 JJAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)o1 14747546 MXRYLGQIYKSYNU-QFIPXVFZSA-N 480.653 4.864 0 50 JJAA CC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@@H](c5ccccc5)CC4)cc3c2)CC1 14997577 CINQUWWPMILNDX-JOCHJYFZSA-N 460.574 4.673 0 50 JJAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(Cc4ccccc4)CC3)c(C)c2)cc1 16399764 GRCJUHDGKRCRMK-UHFFFAOYSA-N 492.641 4.964 0 50 JJAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c1 137609082 IDGHCYMBHQVNLW-FDFHNCONSA-N 463.331 4.809 0 50 JJAA Cc1c(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 253387623 HVDQBOGXNAWROE-QWFCFKBJSA-N 463.530 4.543 0 50 JJAA biogenic COC(=O)C[C@@H](c1cccc(Cl)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415660 VYDBJNZKILFCGX-QYBDOPJKSA-N 497.931 4.677 0 50 JJAA biogenic C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1 744045301 COHVUDBJMKYVAP-WOJBJXKFSA-N 479.646 4.854 0 50 JJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)ccc21 920812700 QXASIWVCMAJVAQ-HHHXNRCGSA-N 480.564 4.582 0 50 JJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCc4c(ncn4CCc4ccccc4)C3)ccc21 929067659 SMPMWHQURSANQF-NDEPHWFRSA-N 477.564 4.779 0 50 JJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC(=O)[C@@]2(O)C1 1848443697 QQQWWULPCZSUFF-JZQWEFGPSA-N 488.665 4.659 0 50 JJAA CCOc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 653020 BCRHWDXLYSKZBI-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA O=C(Nc1c(Cl)cccc1Cl)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 1050189 VDWVTEWOYYIPOG-FQEVSTJZSA-N 479.360 4.887 0 50 JJAA COc1cc(NC(=O)c2ccc(SC)cc2OC)c(OC)cc1NC(=O)c1ccccc1 1138145 WRPOCIDLGCHTEF-UHFFFAOYSA-N 452.532 4.939 0 50 JJAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1163639 IZRPDYYRRLBZHJ-UHFFFAOYSA-N 454.265 4.834 0 50 JJAA COc1cccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1 1173574 SEEFCGCWQJBHKA-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1179132 LPDCFJOAXAEOED-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 1198240 AYIMQMVBHFHOJE-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C(c1ccccc1)c1ccccc1 1272973 GVFJRPOPALWWFL-UHFFFAOYSA-N 477.611 4.851 0 50 JJAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2846423 GLTKHYXSGFQROW-UHFFFAOYSA-N 452.576 4.985 0 50 JJAA O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CNc1ccc(I)cc1 2932881 PRSTWHSKXKLTHH-OQLLNIDSSA-N 454.264 4.536 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2979305 XNTXMBQRDNIIBH-UHFFFAOYSA-N 488.993 4.890 0 50 JJAA COC(=O)Cc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 8448092 RVXMRLUBHMSKOU-UHFFFAOYSA-N 474.626 4.747 0 50 JJAA CCc1ccc(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2cc(Cl)ccc23)cc1 8604463 NUBYKBDRHAAZMB-UHFFFAOYSA-N 492.004 4.963 0 50 JJAA O=C1CC[C@](CCC(=O)N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)(Cc2ccsc2)N1 12098443 VNLKQLQBTPYCLR-NSOVKSMOSA-N 479.690 4.624 0 50 JJAA Cc1csc(SCC(=O)N2CCC[C@H](c3nc(SCc4cccnc4)ncc3C)C2)n1 12152628 OWKVQPZAJVYABW-SFHVURJKSA-N 471.677 4.736 0 50 JJAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)Cc3c(C)noc3C)CC2)cc1OC 12246524 QDNFIGDNBPASEX-UHFFFAOYSA-N 474.561 4.732 0 50 JJAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)NCCC(c2ccccc2)c2ccccc2)c1 14958374 BTIUUHXBQONBPQ-UHFFFAOYSA-N 496.611 4.801 0 50 JJAA CCn1cc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c(C)n1 15003106 AVVAUGIGSPOMGL-MUUNZHRXSA-N 471.649 4.735 0 50 JJAA Cc1c(-c2nc3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)oc2ccccc12 16732385 TXRKCDZIRUVMIL-HZHRSRAPSA-N 465.534 4.999 0 50 JJAA COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1OCc1ccccc1 19889634 XXOWQYVQSKJWNU-UHFFFAOYSA-N 492.616 4.618 0 50 JJAA O=C(CC1CCCC1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20450395 TVWHVLQJTWPFTD-MUUNZHRXSA-N 490.692 4.597 0 50 JJAA C[C@H](COc1ccccc1)n1nc(-c2cccc(N(C)C)n2)nc1-c1ccc(N(C)C)c(F)c1 1875348108 XQNIJAHHHWYZEP-GOSISDBHSA-N 460.557 4.918 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccccc2)cc1 1121195 BHCLODTYSACSEC-UHFFFAOYSA-N 456.589 4.641 0 50 JJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccnn4CC)cc3n2)s1 2805117 VLMDVUOLCZHZBZ-GFCCVEGCSA-N 462.501 4.746 0 50 JJAA COc1cc(/C=C2/SC(=O)NC2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 8451566 JDQFEWGLCACXRQ-REZTVBANSA-N 492.391 4.903 0 50 JJAA COc1ccc(C2=NN(CN3C(=O)C(=O)c4cc(Br)ccc43)[C@@H](c3ccccc3)C2)cc1 9301426 CIIRNXZYPYHXJE-HSZRJFAPSA-N 490.357 4.796 0 50 JJAA CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(Br)c1 9614274 ZLWGBIJRIVYTFF-UHFFFAOYSA-N 475.456 4.905 0 50 JJAA Cc1ccccc1[C@@]1(CC(=O)N2CC[C@@H](c3ccccc3F)C2)CC(=O)N(Cc2ccccc2)C1=O 11815612 JSSSWDFGBUDVQF-WVXBCFDCSA-N 484.571 4.737 0 50 JJAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2cc3ccccc3s2)CC1 11997115 KTQPSCAJKCJRDH-UHFFFAOYSA-N 455.697 4.987 0 50 JJAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N[C@H](C)c3csc(C)n3)c21 12242550 FXZULCSSKMLLNM-CQSZACIVSA-N 477.590 4.946 0 50 JJAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14530803 WNUZBZWGXUTGIK-UHFFFAOYSA-N 469.585 4.733 0 50 JJAA O=C(/C=C/c1ccccc1Cl)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F 14884001 XOAVHTONWKKGIH-IENJSVCTSA-N 487.000 4.703 0 50 JJAA CC[C@H](O)CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14989693 UKYYUQDBJMRMFN-JXFKEZNVSA-N 475.035 4.751 0 50 JJAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)cc1 14995700 WDCNRFHTVNXCCO-UHFFFAOYSA-N 483.612 4.935 0 50 JJAA COc1ccccc1/C=C/CN1CCN(c2cccc3c2C(=O)N(CCc2ccccc2F)C3=O)CC1 14997037 YBGRMFJISOAJHR-JXMROGBWSA-N 499.586 4.508 0 50 JJAA CCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1 16426432 AOKNDAAUCJRNAE-DEOSSOPVSA-N 491.584 4.738 0 50 JJAA CCn1c(SCC(=O)Nc2nncs2)nnc1-c1csc(C)c1-c1ccc(C)cc1 20214796 ZTNMQONWNRIPJB-UHFFFAOYSA-N 456.622 4.893 0 50 JJAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 33269801 SWRBVQOGHXVRKA-SFHVURJKSA-N 455.440 4.997 0 50 JJAA O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@@H](/C=C/c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 169620950 IVUGEXJVJRJEHA-AMAZDPSKSA-N 499.411 4.660 0 50 JJAA CCOc1ccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OCC 169753391 QXKJVEXDEAFUQC-HXUWFJFHSA-N 468.985 4.926 0 50 JJAA Cc1cc2oc(=O)c3c(c2c2c1[C@H](c1ccc(-c4ccc(C(=O)O)cc4)o1)CC(=O)O2)CCC3 263585119 FHTDSUOIESOUSH-SFHVURJKSA-N 456.450 4.989 0 50 JJAA biogenic Cc1cc(N2CCN(Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)CC2)n[nH]1 1875325701 TXYUMBYYFKWNBZ-UHFFFAOYSA-N 477.410 4.656 0 50 JJAA C(=C/CN1CCC[C@H](n2cnc3ccccc32)C1)\CN1CCC[C@H](n2cnc3ccccc32)C1 2325724430 QDRGTTUMTIMBST-PESMWXFUSA-N 454.622 4.916 0 50 JJAA O=C(Nc1cccc(-c2nc(-c3nccc4c(Br)cccc34)no2)c1)[C@@H]1CCCO1 2325776715 OZOPPARZAHETMJ-SFHVURJKSA-N 465.307 4.832 0 50 JJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Br)cc3)CC2)cc1 679601 MGYOYYNRTYRSNZ-UHFFFAOYSA-N 478.390 4.972 0 50 JJAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3N2)cc1 714933 VXAVQJDQPAVANR-FCHUYYIVSA-N 487.501 4.953 0 50 JJAA COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)cc1OC 865977 HKBGUOOMAFVVLN-HNAYVOBHSA-N 464.419 4.952 0 50 JJAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3n2)cc1 1180897 LOJJQWGBPPOIAB-UHFFFAOYSA-N 495.992 4.916 0 50 JJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc(C(=O)N(C)C)c1C 8720853 IVPGHRMVHHLVRX-VQHVLOKHSA-N 455.363 4.894 0 50 JJAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccoc3)CC2)c1 12243043 AQALEWWHKPNVBW-JOCHJYFZSA-N 454.596 4.520 0 50 JJAA CC(C)C[C@]1(C2CCN(C(=O)c3cccc(Cl)c3)CC2)NC(=O)N(Cc2cccs2)C1=O 14882686 NSAFBYVBQRBPDU-XMMPIXPASA-N 474.026 4.791 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2F)C4)cs1 14884505 NDDNSDJMAGQKQZ-RHSMWYFYSA-N 468.623 4.661 0 50 JJAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)o3)CC2)c1 14977263 LXIYLHAVFHVZLJ-QHCPKHFHSA-N 468.623 4.828 0 50 JJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2N2CCCCC2)cc1 101344565 BXQJBRNPQMWVHQ-QXVOXHNYSA-N 455.558 4.549 0 50 JJAA CC(C)[C@@H](CS(=O)(=O)c1ccccc1)[C@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1 169833239 XTCLNUHSNHIFAM-YADHBBJMSA-N 452.714 4.913 0 50 JJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245309374 CIXZZNFYHKZAHA-VPBXCIAMSA-N 499.954 4.503 0 50 JJAA CC1(C)[C@H]2[C@H]3C[C@@H](C4=C3[C@H]3C[C@H]4[C@H](S(=O)(=O)c4ccccc4)[C@H]3S(=O)(=O)c3ccccc3)[C@H]21 257359040 YAMYKMZVEBXQTC-WQXMHSMRSA-N 480.651 4.540 0 50 JJAA O=C(c1cccc(Cn2cccn2)c1)N1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1 299765748 CNIUYJMEPCOYMB-RUZDIDTESA-N 455.562 4.610 0 50 JJAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 299796826 PTNFMUGNZOZIPK-UGZNWAIPSA-N 454.680 4.562 0 50 JJAA Cc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1NC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 825187922 JZLMEIDXXHLRGD-PHXQQHKGSA-N 486.609 4.926 0 50 JJAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)NCCCSc3ccccc3)cc2C1 1202638170 CYTDKNFIWWOWKN-GOSISDBHSA-N 456.612 4.768 0 50 JJAA COCCn1cc(CCC(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc21 1775942380 GLBOBNUDFULUNN-SAIGFBBZSA-N 473.617 4.551 0 50 JJAA O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 1857529912 ZOCBSLLUMYPHHO-UHFFFAOYSA-N 465.859 4.887 0 50 JJAA Cc1ccc(-c2csc3ncn(Cc4nc([C@@H]5CCC(=O)N(c6ccccc6)C5)no4)c(=O)c23)cc1 1875268242 VGJMXZPWUDTPKK-LJQANCHMSA-N 497.580 4.775 0 50 JJAA O=C(N[C@H](CNC(=O)[C@@H]1CCCC12CC2)c1ccc2ccccc2c1)c1cncc2[nH]ccc12 1875360464 IDNMYDBPKKOQSY-BJKOFHAPSA-N 452.558 4.884 0 50 JJAA COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1OC 857984 AKLHIIZBSVRFOC-UHFFFAOYSA-N 490.581 4.999 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(F)cc2)cc1 1110650 JSYQYKAGPFKXGI-UHFFFAOYSA-N 456.539 4.675 0 50 JJAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 1147393 IZFNVXFAWJRIIJ-UHFFFAOYSA-N 450.969 4.558 0 50 JJAA CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1 2259889 WOHOINZMJNAREH-JCMHNJIXSA-N 461.518 4.944 0 50 JJAA COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)CC1 9411139 ZRMLZFIGNGRVSU-UZLBHIALSA-N 491.539 4.576 0 50 JJAA Cc1cccc(N2CCN(C(=O)CC[C@]3(Cc4ccc5ccccc5c4)CCC(=O)N3)CC2)c1C 11912336 LJGZBJRGZDEURV-PMERELPUSA-N 469.629 4.777 0 50 JJAA CSc1ccc2cc(CN(CCN(C)C)C(=O)[C@H]3CCCO3)c(-c3cccs3)nc2c1 12454812 PUGVXWBLOOOSOQ-OAQYLSRUSA-N 455.649 4.754 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCC3)cnc2n1CCCc1ccccc1 14747313 FXHPRFNDXWWVOD-QFIPXVFZSA-N 476.577 4.538 0 50 JJAA COc1cc(CNC(=O)c2sc3ncnc(N4CCCCCCC4)c3c2C)cc(OC)c1OC 14970560 HPRHFRUKKIGTIM-UHFFFAOYSA-N 484.622 4.726 0 50 JJAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(Cc2nc(-c3ccccc3)cs2)C1 14981473 BPPYNGKHULSZJX-QFIPXVFZSA-N 495.718 4.712 0 50 JJAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O)N1CCCCC1 14989131 UKIACWMHMBKWLW-QFIPXVFZSA-N 461.606 4.609 0 50 JJAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(C/C(Cl)=C/c4ccccc4)CC3)ccc2o1 19939837 URGOXBATZMBIMD-GBQPJDALSA-N 495.019 4.905 0 50 JJAA CSc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169775301 WRMNVYRKIALAII-HSZRJFAPSA-N 494.592 4.507 0 50 JJAA O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CC[C@H](Oc2ccc(C3CC3)cn2)C1 858072945 YRSXNTPMUPDCPX-FQEVSTJZSA-N 475.549 4.701 0 50 JJAA Cc1cccc(CCn2c(Cc3csc(C)n3)nnc2N2CCC([C@@](C)(O)C(F)(F)F)CC2)c1 1751634846 TVNHSWYVCWNCJS-HSZRJFAPSA-N 493.599 4.715 0 50 JJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC)c(OC)c4)c3N2)c1 884240 PUHCMZNOVMUSIP-FXAWDEMLSA-N 476.455 4.822 0 50 JJAA COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 1064651 FAWQRRYFXAXWTR-UHFFFAOYSA-N 458.967 4.696 0 50 JJAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2sccc2C)cc1 1127924 APOBQYYANUSUQG-NRFANRHFSA-N 481.549 4.613 0 50 JJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 1181539 ZVEJINBQRUYHEU-UHFFFAOYSA-N 469.950 4.736 0 50 JJAA COc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(C)c4c(C(F)(F)F)cc(O)nc43)n2)cc1 2733725 ZRZXLFGAIOAPPF-UHFFFAOYSA-N 469.345 4.938 0 50 JJAA COC(=O)c1cc(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)cc(NC(=O)c2ccncc2)c1 11815594 KOOAOAZJQMVLHT-UHFFFAOYSA-N 483.499 4.857 0 50 JJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1 12386407 GSALVXQIKJFBOU-UHFFFAOYSA-N 499.551 4.599 0 50 JJAA COc1cc(OC)c2c([C@H]3CC(=O)Oc4c3c(=O)n(C)c3ccccc43)cn(Cc3ccccc3)c2c1 12428099 JRXHDWHSPWFJKQ-OAQYLSRUSA-N 494.547 5.000 0 50 JJAA Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c1 12513721 PEPKTAPLBNDXFE-UHFFFAOYSA-N 464.631 4.722 0 50 JJAA COc1cccc(CNc2cc(C(=O)Nc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)c1 14534516 FLUHQWKOGLXCBD-UHFFFAOYSA-N 485.581 4.776 0 50 JJAA CC[C@H](C)n1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 14878747 PNYFPXAQKPPJRP-KRWDZBQOSA-N 477.527 4.784 0 50 JJAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)s1 14986776 OUUZOMQBDRCHHV-HSZRJFAPSA-N 465.663 4.937 0 50 JJAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccc(OC)c(F)c4)c(C)o3)cc2)o1 14988035 BZIHFWZHTISDTQ-UHFFFAOYSA-N 493.491 4.719 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)c(Cl)c2)cc1 16309593 PTGUXJWIHLEXNA-UHFFFAOYSA-N 498.048 4.501 0 50 JJAA COc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccsc3)=NN2S(C)(=O)=O)c1 170618368 TVLMYDXQRZWQJL-QHCPKHFHSA-N 478.599 4.720 0 50 JJAA C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 252505057 IWJKIMQHXMKKFC-NQERJWCQSA-N 473.495 4.933 0 50 JJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 257346885 CQMZFUHXKMOZCK-RDMFDQSLSA-N 490.637 4.800 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2CC=CCC2)CC1 257371924 VHXINJOXAGUVHD-ATIYNZHBSA-N 452.618 4.506 0 50 JJAA O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12 1534206554 JSFCZQSJQXFJDS-QAPCUYQASA-N 478.936 4.586 0 50 JJAA COc1cccc(-n2nc(-c3cccc(OCc4ccccc4)n3)nc2[C@H]2CCc3nnc(C)n3C2)c1 1875348007 FNAPIMSSINURDW-NRFANRHFSA-N 493.571 4.547 0 50 JJAA O=C(NC[C@H]1CCCN1C(=O)c1cnc(-c2ccccc2Cl)s1)c1occ2c1CCC2 2325828045 XLOASXLQMKAFKV-OAHLLOKOSA-N 455.967 4.580 0 50 JJAA CC(C)[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1(CO)CC=CC1 2325861296 LQUVLJFBUUFAKC-HHHXNRCGSA-N 481.600 4.625 0 50 JJAA C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@](O)(Cc2ccccc2)[C@@H]1OC 2332918102 PHULJKLGXDEKDN-JTGNNXIZSA-N 479.661 4.849 0 50 JJAA O=C(CSc1nnnn1-c1cccc2ccccc12)NC(c1ccccc1)c1ccccc1 1052398 JFGUEFHEBFKTHK-UHFFFAOYSA-N 451.555 4.813 0 50 JJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 1076902 KSMGMJQFYDLAHP-LBPRGKRZSA-N 492.222 4.795 0 50 JJAA CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 9262770 FEGBJCAFLMLFNG-LICLKQGHSA-N 479.327 4.662 0 50 JJAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 9860970 LEPDSAHNOZDVCS-HRZAVBMWSA-N 464.304 4.629 0 50 JJAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1OC 11880464 RUWAJRPZACAKLY-XXIDSNJLSA-N 450.922 4.552 0 50 JJAA O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12 12130116 RVDMYAATBGLXGP-REWPJTCUSA-N 464.294 4.937 0 50 JJAA CC(C)Cc1ccc(CN2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)cc1 14530376 KOLSKSQZJSDFHU-UHFFFAOYSA-N 477.678 4.779 0 50 JJAA COCc1c(C(=O)NC[C@@H](C)c2ccccc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 14973281 OLPMQCFESXDMPJ-MRXNPFEDSA-N 461.591 4.688 0 50 JJAA COCCCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c1CC1CCCC1 15001958 CKAGVFAZEZUHKK-UHFFFAOYSA-N 479.665 4.505 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(N2CCC(N3CCN(Cc4cccs4)CC3)CC2)cc1 23362677 NHMODIJLIFPGNY-UHFFFAOYSA-N 490.673 4.552 0 50 JJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253415028 ZKGLLAXESRZBLT-MHZLTWQESA-N 467.525 4.825 0 50 JJAA biogenic CN(c1ccc(OC(=O)c2cccc(F)c2)cc1)S(=O)(=O)c1ccc(Br)cc1 253426444 VAVGHARVQZEGIB-UHFFFAOYSA-N 464.312 4.633 0 50 JJAA Cc1cc(Br)cc(C)c1CCNC(=O)[C@H](C)Oc1cccc(Br)c1 1875361266 WAKBCDJVUVCTKE-AWEZNQCLSA-N 455.190 4.955 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)cc1 778595 UYYHVCLZUVUWNO-UHFFFAOYSA-N 487.581 4.515 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Br)cc1 824294 JTZZITOWXKDUJY-UHFFFAOYSA-N 459.365 4.668 0 50 JJAA CSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)N(C(C)=O)c1ccc(Br)cc1-2 1159704 LMTOJWONAGICNC-GOSISDBHSA-N 461.316 4.606 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cccc(Cl)c2)cc1 2838325 QOVVUPGWVASTDP-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4cc(C)c(C)cc4c3C)cc2)n1 2843095 AOFOZCLLZVRYHU-UHFFFAOYSA-N 450.520 4.510 0 50 JJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc4ccccc4o3)c2C(N)=O)C1 2881071 WRSNBWBTMRXVDQ-CYBMUJFWSA-N 455.605 4.871 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 2978559 MENPZTWJYIFUFK-UHFFFAOYSA-N 462.930 4.630 0 50 JJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc(OC)c1OC 8594178 BLNVLDNCBZRFJR-SFHVURJKSA-N 463.530 4.927 0 50 JJAA Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8609930 MQDQDMIEBLANQA-UHFFFAOYSA-N 463.909 4.514 0 50 JJAA COc1ccc(-c2csc(NC(=O)CSc3nc(O)cc(-c4ccccc4)n3)n2)cc1 9087243 ZAMGVKVMSIIEAD-UHFFFAOYSA-N 450.545 4.712 0 50 JJAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 9313210 HTYBQJUPHIIKKP-UHFFFAOYSA-N 450.366 4.559 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1 12152611 AGQDTQDZWMSCEQ-UHFFFAOYSA-N 487.575 4.765 0 50 JJAA COc1ccc(-n2c(CNC(=O)c3cc(OC)ccc3OC)nnc2SCc2ccccc2)cc1 12190471 JIBZBVYUXADIND-UHFFFAOYSA-N 490.585 4.515 0 50 JJAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC[C@H](C)c3ccccc3)cc12 14535735 WICPZQZOZBYJGZ-SFHVURJKSA-N 466.582 4.670 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3c[nH]c4ccccc34)CC2)N1CCc1ccccc1 14539547 LLKRTRIGPOSRMC-UHFFFAOYSA-N 493.611 4.605 0 50 JJAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14753531 VUXIKXGOLRABCJ-JWGURIENSA-N 467.997 4.594 0 50 JJAA COc1cc(C[C@@]2(CCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CCC(=O)N2)ccc1F 14881876 LPPVIQGPDBACPW-ABYGYWHVSA-N 474.576 4.906 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N(C)Cc3ccon3)c2-c2cccs2)nc1-c1ccc(F)cc1 14988337 OHJIVGLHMSLBOF-UHFFFAOYSA-N 474.521 4.766 0 50 JJAA O=S(=O)(c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1)N1CCc2ccccc21 20533707 ZKXYACPDBQOLCO-UHFFFAOYSA-N 458.008 4.578 0 50 JJAA Oc1c([C@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccco3)nn12 22852151 UAEYULALOIHJLS-NRFANRHFSA-N 493.539 4.946 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@@](C)(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[C@@H](F)C1 95630459 SHVNBRXOPBRFCM-BYIOMEFUSA-N 475.621 4.546 0 50 JJAA O=C(N[C@@]1(C(=O)O)CCCN(Cc2ccccc2)C1)OCC1c2ccccc2-c2ccccc21 306166154 MDPNGLOJMWFMPE-NDEPHWFRSA-N 456.542 4.645 0 50 JJAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3cccc(C)c3)CC2=O)cc1 334161353 AIVNADBSZWRFNT-GGAORHGYSA-N 485.584 4.704 0 50 JJAA CC1(C)CCc2cc(C(=O)N3CCc4nc[nH]c4[C@H]3c3ccc(Br)cc3)c(O)nc2C1 1875346529 GTNJOPLIMSWKJU-OAQYLSRUSA-N 481.394 4.576 0 50 JJAA CC1(NC(=O)c2ccc(Cl)c3occc23)CCN(C(=O)c2c(F)ccnc2Cl)CC1 1875383234 MALIVKOXFZJITB-UHFFFAOYSA-N 450.297 4.698 0 50 JJAA O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1 679034 QDUUYDUVKMGXRV-UHFFFAOYSA-N 486.391 4.673 0 50 JJAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2cccc(C)c2)C(C)C)cc1 846204 HZVKNFHODOHOEN-XMMPIXPASA-N 459.546 4.649 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccc(Cl)cc2)cc1 1118805 UTMFMDFYIWAMDN-UHFFFAOYSA-N 477.007 4.905 0 50 JJAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c(C)c1 1128692 OAPRQMQOBOXTEC-UHFFFAOYSA-N 455.407 4.958 0 50 JJAA Clc1ccccc1[C@H]1OCCOCCOCCOCCOCCO[C@@H]1c1ccccc1Cl 4577014 RASZNGAHRHJHKE-DNQXCXABSA-N 485.404 4.889 0 50 JJAA Cc1nc(N2CCC(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)CC2)nc2cc3c(cc12)CCC3 11881900 KMKFHQUSBOPUMS-MUUNZHRXSA-N 484.644 4.616 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 16448266 ACHGABNURZDPAJ-UHFFFAOYSA-N 456.951 4.685 0 50 JJAA CC(C)(CNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1)N1CCOCC1 19835705 RNFGNMIQUYUOMT-UHFFFAOYSA-N 492.708 4.707 0 50 JJAA O=C(C1CCCCC1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20449604 KESKPTDHECZWNA-MHZLTWQESA-N 490.692 4.597 0 50 JJAA COc1cc2c(C(=O)N3CCN(C)CC3)c(CSc3ccccc3)n(C)c2cc1Br 95346333 DYDZJJIFDLQOAX-UHFFFAOYSA-N 488.451 4.629 0 50 JJAA CCc1ccccc1Oc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)c[nH]2)c(Cl)c1 1875322827 JXECBEJAASJIJE-UHFFFAOYSA-N 475.998 4.545 0 50 JJAA CCOc1ccc(Cl)c(-c2nc(Cn3nccn3)nn2-c2ccccc2Cc2ccccc2)n1 1875348700 ZJORWZVECJXHIL-UHFFFAOYSA-N 471.952 4.612 0 50 JJAA Cc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccccc2I)OCCO3)cc1 1057268 RCLPUUIVDPNWDZ-UHFFFAOYSA-N 499.304 4.854 0 50 JJAA CC(C)(C)c1ccc(COn2c(=O)c(-c3ccc(Br)cc3)[n+]([O-])c3ccccc32)cc1 2316246 GOJSVVOOTSWKEJ-UHFFFAOYSA-N 479.374 4.991 0 50 JJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 11839377 CNVPTNGGEWCQMI-IBGZPJMESA-N 472.570 4.599 0 50 JJAA CC(C)CC[C@]1(C2CCN(C(=O)c3ccccc3Cl)CC2)NC(=O)N(Cc2ccccn2)C1=O 11966166 GOQZQZVIPBMLKP-AREMUKBSSA-N 483.012 4.514 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCCCC3)cnc2n1C[C@@H]1CCCO1 14534154 YXYINBJHBAVALM-NRFANRHFSA-N 476.577 4.999 0 50 JJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccccc3C)cc12 14741554 PRJPDEUATCRQJF-LAUBAEHRSA-N 478.593 4.907 0 50 JJAA COc1ccccc1/C=C/CN1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 14879092 XGOAGTMEOSHUEH-RGPNDZKTSA-N 472.633 4.537 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCCc2ccccc2)C4)cs1 14988652 CMRBEICCKLBHJS-APWZRJJASA-N 464.660 4.912 0 50 JJAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)CCC(=O)N2)cc1 15001208 PWNVWYKPZREKPZ-VWLOTQADSA-N 487.065 4.544 0 50 JJAA O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)cc1 15723450 IFFRIVDWZIHOEU-IRXDYDNUSA-N 452.557 4.966 0 50 JJAA Cc1cc2n(n1)[C@@H](C(F)(F)F)CCN2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606173 DMRCFFKDYDUXHW-MRXNPFEDSA-N 460.485 4.664 0 50 JJAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138476142 HYPKAIDGEUIXKD-STEAMIEHSA-N 457.548 4.676 0 50 JJAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 225500327 XIBWSUZUFRHNBG-DEOSSOPVSA-N 481.518 4.521 0 50 JJAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]54)[C@H]23)cc1 245236917 WRVGMBLWXWIJJY-SRWWVFQWSA-N 492.597 4.562 0 50 JJAA COc1ccccc1Oc1ccc(NC(=O)C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1F 484452799 CKSRHVNYDGYHKT-FQEVSTJZSA-N 474.492 4.805 0 50 JJAA CN(C)CCn1c(O)nc2ccc(C(=O)N[C@@H](Cc3ccccc3)C34CC5CC(CC(C5)C3)C4)cc21 2325853403 ONQDNIGDLCMKOM-GFJWVSBCSA-N 486.660 4.861 0 50 JJAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 825769 PHQVMJJWECYWKB-YKUCYRFJSA-N 459.929 4.510 0 50 JJAA COc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1 1067627 VOBPQCKCBUREIC-UHFFFAOYSA-N 475.551 4.836 0 50 JJAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc(F)c(F)c1 1076989 SNCNBVGGIANQMB-UHFFFAOYSA-N 452.486 4.855 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2cc(C)cc(C)c2)cc1 1147721 XWUAJSWNEKEJQY-UHFFFAOYSA-N 493.629 4.584 0 50 JJAA COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 1157783 JARAUZUTBOYPSG-UHFFFAOYSA-N 485.363 4.945 0 50 JJAA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(Cl)cc1Cl 2998396 OMLYHKJIUGPPSF-UHFFFAOYSA-N 475.191 4.983 0 50 JJAA COc1cccc(CN2C(=O)CN(C3CCCCC3)C(=O)[C@@H]2c2ccc(OC(C)C)c(OC)c2)c1 8583209 VDIWTLBERSGWDL-MHZLTWQESA-N 480.605 4.736 0 50 JJAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(CCc4ccccc4)CC3)ccc2o1 12039148 BPIYJIXIRSFSCX-UHFFFAOYSA-N 475.614 4.688 0 50 JJAA COc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc(Cl)c1O 12051998 PFPHOOXYRYDOQN-NOZRDPDXSA-N 496.991 4.681 0 50 JJAA C[C@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC(C)(C)CO 12161356 JVXPRKQBTFCTBH-LJQANCHMSA-N 452.620 4.874 0 50 JJAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3ccc(-n4cccn4)cc3)CCC(=O)N2)c2ccccc12 12198266 PACWXGBLFIEORX-SSEXGKCCSA-N 496.611 4.664 0 50 JJAA Cc1cc(CN(C)C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@H]4CCCO4)n(C)c23)on1 12206280 JZRITRLRNKLKJT-JOCHJYFZSA-N 479.581 4.512 0 50 JJAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc43)CC2)cc1 12242328 BZNKUPIEXNXDIC-SANMLTNESA-N 494.595 4.962 0 50 JJAA Cn1c(CCNC(=O)Cc2csc(-c3ccccc3)n2)nnc1SCc1cccc(Cl)c1 14987531 ZINMSFOOSKOOGW-UHFFFAOYSA-N 484.050 4.786 0 50 JJAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1 16381613 HJYZGLLAILHPOU-QGZVFWFLSA-N 475.570 4.912 0 50 JJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 19745008 MQYRNCQSSTZIHL-HHHXNRCGSA-N 476.690 4.803 0 50 JJAA O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2 239432748 WHGIPLIXTQXHJO-YEZUPQQSSA-N 480.608 4.973 0 50 JJAA Cc1ccccc1[C@H](OC[C@H](O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccccc1 241316827 LVFNMVDSNGZQAP-IZEKECFJSA-N 464.606 4.599 0 50 JJAA C/C(=C\c1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 253697721 BEFZAMRWPCMWFJ-LVFDDYOBSA-N 477.667 4.876 0 50 JJAA in-vitro CC(C)C[C@H](C(=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 334160707 KRBXLHWQAKBPLS-JWQCQUIFSA-N 452.558 4.839 0 50 JJAA O=C(c1nn(-c2cc(F)cc(F)c2)c2c1CCC2)N1CCC[C@H](Cn2cnc3ccccc32)C1 1875279524 SVOHFWNVHHLVIL-KRWDZBQOSA-N 461.516 4.541 0 50 JJAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1 827014 RFKOCDXSTXVFMM-UHFFFAOYSA-N 475.471 4.578 0 50 JJAA COC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc(C(=O)OC)c1 1154008 FWQBLHFBEZKBGL-UHFFFAOYSA-N 458.264 4.535 0 50 JJAA Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccc(I)cc2)n1 2881298 SAMMWEOXGHEGSU-UHFFFAOYSA-N 461.328 4.787 0 50 JJAA CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2998274 JSJQVWIYLCXJDS-HXUWFJFHSA-N 469.921 4.936 0 50 JJAA C[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 12383184 HLEJMAMGRXTQLV-VHEQHLCLSA-N 456.586 4.615 0 50 JJAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccccc4Cl)oc3C)c(=O)n(-c3ccccc3)c2n1 12446385 CQPMYLBSMMBBQQ-UHFFFAOYSA-N 472.932 4.829 0 50 JJAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CC3=CCCCC3)CC2)[C@H]1OCc1cccnc1 12508541 LYCZYGLKONRYDI-WDYNHAJCSA-N 487.644 4.999 0 50 JJAA CSc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccco3)c(N3CCCC3)nc2c1 14881173 OCGOKZZJCLTFEN-HXUWFJFHSA-N 451.592 4.971 0 50 JJAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@@H]2CCCO2)cc1 39500725 PZNPQARWNHVJBF-VWLOTQADSA-N 475.589 4.674 0 50 JJAA CC(C)(C)c1ccc(OCCNC(=O)Nc2cc(F)cc(CNC(=O)C(F)(F)F)c2)cc1 1219719657 RCEYSIZYXASAEO-UHFFFAOYSA-N 455.452 4.502 0 50 JJAA C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1ccc2c(c1)CCCC2 1435829422 FPGLBAPVKPKPJK-AQNXPRMDSA-N 454.636 4.723 0 50 JJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2nnc(C)s2)cc1F 1775965145 FVQKYNOSEHRYQN-ZWKOTPCHSA-N 463.538 4.979 0 50 JJAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](c3nc(-c4ccc(F)cc4)nn3[C@H]3CCOC3(C)C)[C@@H]2C1 1875348345 NWBDTCQXTSBNNB-NBYUQASBSA-N 456.562 4.795 0 50 JJAA CCc1csc(CNS(=O)(=O)c2cnc(N3CCC(C)(c4ccc(C)cc4)CC3)c(F)c2)n1 1875350193 DUPYQDCOCHVJRM-UHFFFAOYSA-N 488.654 4.585 0 50 JJAA O=C(Nc1cc(-c2ccc3c(c2)CCC3)no1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O 1875352384 DTONINZCMHXYAL-DEOSSOPVSA-N 467.525 4.932 0 50 JJAA Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2N2CCOCC2)cc1 854967 XWXSYRZBHYRJRR-UHFFFAOYSA-N 453.347 4.626 0 50 JJAA O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl 1146032 TXCQCVCJNNRCHV-UHFFFAOYSA-N 478.335 4.921 0 50 JJAA Cc1cc(C)cc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 1186057 CFLQBTACQWAYSD-UHFFFAOYSA-N 473.392 4.900 0 50 JJAA CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C(=O)OCC)c2C)cc1 2059629 QGYFOVAYHLHLSU-UHFFFAOYSA-N 470.503 4.508 0 50 JJAA CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 2850824 PYLPSIGJTMJRSG-UHFFFAOYSA-N 454.567 4.780 0 50 JJAA COc1cc(-c2nc(CN3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)cc2c1OCO2 11819821 KVDCGMXGCZNJFR-IBGZPJMESA-N 450.470 4.740 0 50 JJAA C[C@H](NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@H](C)c3ccccc3)cccc12)c1ccccc1 12401947 RLHPNFPFPPWBAZ-BGYRXZFFSA-N 494.638 4.919 0 50 JJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3c[nH]c4ccccc34)CC2)N1Cc1ccccc1 14543481 AFGZDIHPIXSJCC-UHFFFAOYSA-N 479.584 4.562 0 50 JJAA COCc1ccc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)o1 15005865 QYKDXLKQWMMVBI-UHFFFAOYSA-N 480.565 4.719 0 50 JJAA Cn1c(C2CCC2)nc2cc(C(=O)N3CCc4c(Cl)cccc4C3)cc(NC(=O)[C@H]3CCCO3)c21 15008952 NAUXUGHATKWKHG-HSZRJFAPSA-N 493.007 4.810 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)NCCc2ccccc2)c1C 16447423 WKRJRNFIIVTZAR-UHFFFAOYSA-N 454.523 4.597 0 50 JJAA O=C(Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CCCC2)c1ccccc1F 19830679 CZFZJRLJRGARHR-UHFFFAOYSA-N 477.605 4.976 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239038556 DLAJWQKQRQXWDD-FAMHLAGLSA-N 465.549 4.901 0 50 JJAA O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239439236 ZQBZMNACHTUZKX-KPARWEMLSA-N 454.309 4.770 0 50 JJAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1C(=O)Nc1cc(F)cc(N2CCOCC2)c1 498821973 KICMXOBHLLKVKC-HXUWFJFHSA-N 481.355 4.604 0 50 JJAA COc1ccccc1[C@@H]1CCN(c2ncnc3c2cnn3-c2cccc(Br)c2)C1 1776002732 AGFVTAGARQWTAA-OAHLLOKOSA-N 450.340 4.581 0 50 JJAA COC(=O)c1cc2c(cc1NC(=O)c1cc(O)nc3ccc(Br)cc13)CCCC2 1875362801 TWJCTQVDKTZMEH-UHFFFAOYSA-N 455.308 4.621 0 50 JJAA O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 854385 PRFNAXHRPXVAOF-QGZVFWFLSA-N 480.156 4.754 0 50 JJAA Cc1ccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1 1153812 LFVVVYWVDHNSGG-UHFFFAOYSA-N 485.631 4.701 0 50 JJAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1Cl 1180136 JVJRXLMRDQXYON-UHFFFAOYSA-N 481.965 4.526 0 50 JJAA COC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2 2769659 HHVCXBVFFSNREN-UHFFFAOYSA-N 468.485 4.923 0 50 JJAA Cn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cc(Br)cs1 2793552 ROPZLMQKDXNLEC-UHFFFAOYSA-N 475.340 4.638 0 50 JJAA Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O 13982572 RQVKVJIRFKVPBF-VWLOTQADSA-N 461.569 4.644 0 50 JJAA in-man CO[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1)c1ccccc1 14958340 SPBXWFCKFFRPLH-KAYWLYCHSA-N 474.601 4.898 0 50 JJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)cc1 16188682 UWHAXJOOBKRFCN-UHFFFAOYSA-N 479.385 4.757 0 50 JJAA CCOC(=O)C[C@H](O)C[C@H](O)/C=C\c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 33721707 ZVJXPFSQAFIMQI-QSPBOGQGSA-N 466.553 4.880 0 50 JJAA CCCC[Sn](CCCC)(CCCC)c1ccc(N2CCOCC2)nc1 169745223 NKRWOTZKCIKRPU-UHFFFAOYSA-N 453.259 4.974 0 50 JJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCc3ccccn3)ccc2c1 1848442657 DPGHYXYSQDVXHS-UHFFFAOYSA-N 468.509 4.820 0 50 JJAA O=C(COc1ccc(Cl)cc1)NC1CCC(n2cc(COc3ccc(Cl)cc3)nn2)CC1 1875334065 WUVOKCHZMAQBIR-UHFFFAOYSA-N 475.376 4.843 0 50 JJAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(C(=O)c2cnc(-c3ccccc3)nc2)CC1 1875378708 JHDBPGIBDMKHFV-VQHVLOKHSA-N 481.383 4.885 0 50 JJAA O=C(COc1ccccc1)Nc1cc(Cl)ccc1C(=O)NCC(=O)c1cc2c(s1)CCCC2 2325850877 KKAGALGEPBDXHM-UHFFFAOYSA-N 482.989 4.911 0 50 JJAA O=C(O)[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C(F)(F)F)C[C@@H]2C(F)(F)F)C[C@H]1Cc1ccccc1 2325869144 AEQLLFVJPADDGM-JJTUDDRGSA-N 451.407 4.545 0 50 JJAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC)c(OCc2ccccc2)c1 1120355 DFTAOXPHLQMMEI-UHFFFAOYSA-N 499.563 4.987 0 50 JJAA CCOC(=O)c1sc(N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 1446733 QZTACTFWFAODBA-OAHLLOKOSA-N 487.833 4.680 0 50 JJAA O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1 2461012 NUKATOQLGZUJPE-UHFFFAOYSA-N 462.618 4.777 0 50 JJAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 4163748 RCVLCXATELFIOA-WWMYMODYSA-N 454.876 4.741 0 50 JJAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)n2C)c1 8438214 OPWLFJIYNJLWNL-UHFFFAOYSA-N 451.777 4.937 0 50 JJAA O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455383 FIYJHFGCEMKQCY-OAQYLSRUSA-N 451.807 4.976 0 50 JJAA Cc1c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cnn1C 12205073 PONPKIQMLQGGGZ-XMMPIXPASA-N 454.615 4.525 0 50 JJAA O=C(c1ccc(-n2ccnc2)cc1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 12218718 DUOKBMKYOGSMLF-HHHXNRCGSA-N 468.557 4.668 0 50 JJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 100838723 BYCVXNROIZDRLR-FHLIZLRMSA-N 456.336 4.636 0 50 JJAA CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1 149643172 LBSMEKVVMYSTIH-UHFFFAOYSA-N 466.588 4.789 0 50 JJAA in-vitro O=C(O)COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1 299756261 KSBLHLJMFDFPJI-UHFFFAOYSA-N 459.571 4.749 0 50 JJAA CCC[C@@]1(C2CCN(C(=O)c3cccc4ccccc34)CC2)NC(=O)N(Cc2ccco2)C1=O 299757447 JPDNHEXRABZUFJ-MHZLTWQESA-N 459.546 4.576 0 50 JJAA O=C(Nc1cccc(-c2ccc(O)nc2)c1)c1cccc(NS(=O)(=O)Cc2ccccc2)c1 1875342328 LFIVSTMKKPDRIX-UHFFFAOYSA-N 459.527 4.648 0 50 JJAA Cc1cncc(CC(=O)N2CC[C@H]([C@H]3CCCN(C(=O)c4ccc5cc(C)ccc5c4)C3)C2)c1 2325817903 CMWAVICEZWBAMV-SVBPBHIXSA-N 455.602 4.795 0 50 JJAA COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 660867 LYICGDBRPJMLGN-UHFFFAOYSA-N 493.412 4.874 0 50 JJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 671400 VTZDZCHFBRVHRG-HNNXBMFYSA-N 471.406 4.964 0 50 JJAA Cc1cc(I)ccc1NC(=S)NC(=O)COc1ccc(Cl)cc1Cl 678996 PYVMZYPDUNVMPB-UHFFFAOYSA-N 495.169 4.798 0 50 JJAA O=C1Nc2ccc(F)cc2[C@@]12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2 683390 ZXUITKOCSDQREV-DEOSSOPVSA-N 457.490 4.579 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 983515 ZABTXKRJEFHQCT-UHFFFAOYSA-N 486.899 4.772 0 50 JJAA C[C@H](c1ccccc1)N1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O 2876699 ZQIVENQVALRXPJ-CYBMUJFWSA-N 475.298 4.975 0 50 JJAA O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1cccs1 4123118 TUZSYVRJLIBKDK-UHFFFAOYSA-N 459.350 4.841 0 50 JJAA CCOC(=O)Nc1ccc(Br)cc1[C@H](c1ccccc1)N(CC(=O)OC)C(=O)OCC 4426896 REAAGNWDOPYBJR-FQEVSTJZSA-N 493.354 4.738 0 50 JJAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCc3ccsc3)c21 11911793 SNXMMNUVKFVJRP-OAQYLSRUSA-N 466.607 4.935 0 50 JJAA CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2cccs2)[C@@H]3OC)c1C 11999212 ZIKXBVLCWHNNRD-RPBOFIJWSA-N 478.662 4.615 0 50 JJAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 12041584 HBOIQOVVUZHOSH-SANMLTNESA-N 469.589 4.724 0 50 JJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(C)o3)cnc21 14743661 TZVLPTLVERPOPM-UHFFFAOYSA-N 490.560 4.554 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCCN(Cc3ccccc3F)CC2)(Cc2cccc3ccccc23)N1 14879217 MHLONQFOXOFIRB-SSEXGKCCSA-N 487.619 4.685 0 50 JJAA O=S(=O)(c1ccccc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14989486 JLRVBCTUFOVMGK-QHCPKHFHSA-N 457.617 4.740 0 50 JJAA COC(=O)[C@@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1cccc3ncccc13)CC2 15003403 ANRUATLCVOKHLP-MHZLTWQESA-N 493.607 4.944 0 50 JJAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 15769051 HNJZHDHAQMCGBA-UHFFFAOYSA-N 495.384 4.845 0 50 JJAA CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 19797529 SEJNXSFNBBZTAT-JRWCXLMHSA-N 475.633 4.609 0 50 JJAA CCOc1ccc(-n2c(COc3ccc(Cl)cc3Cl)nn(CN3CCOCC3)c2=S)cc1 25763944 XYXVCLKRBXEIEU-UHFFFAOYSA-N 495.432 4.977 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 52508234 IOLBCFZNMMGGCA-ZHRRBRCNSA-N 466.534 4.583 0 50 JJAA CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 226838140 IMVYVTQUFREZRA-VNAWGFGGSA-N 454.551 4.619 0 50 JJAA Cc1c(Br)ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c1C 245227720 MCBVFJMJMFXKJF-BVPHUKPHSA-N 491.385 4.876 0 50 JJAA O=C(NC[C@H](c1cccs1)N1CCOCC1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1 247466443 CRYLBPAKQDOATN-NLWGTHIKSA-N 453.633 4.597 0 50 JJAA Oc1nc2cc(Br)cc(-c3nc(-c4cccc(CN5CCCCC5)c4)no3)c2[nH]1 904443869 SGDZUSDTSPDZDL-UHFFFAOYSA-N 454.328 4.734 0 50 JJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccccc2)cc1 658962 LEYAMFFZHRRSQW-UHFFFAOYSA-N 489.391 4.682 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 840642 AZOULXIUEYZJFV-UHFFFAOYSA-N 474.966 4.581 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccc(OC)cc2)c1C 861257 OXUBBHHWSUAHKE-UHFFFAOYSA-N 468.531 4.512 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2ccccc2)nc2ccccc12 947784 ISARYWLMDYYXRU-UHFFFAOYSA-N 457.555 4.939 0 50 JJAA O=c1c(-c2ccc(F)cc2)[n+]([O-])c2ccccc2n1OCc1ccc(Oc2ccccc2)cc1 1110583 BASQWSXCOPNFRO-UHFFFAOYSA-N 454.457 4.862 0 50 JJAA COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cccs3)cc12 1111272 KNBMVHRZDLLBPD-UHFFFAOYSA-N 461.561 4.892 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1123630 YUZFSHFBYVPQCY-UHFFFAOYSA-N 480.464 4.532 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2OC)cc1 1147283 PRASCEUGJXNLKW-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)n1 1176960 HJSNEZYVAMTKQL-OVCLIPMQSA-N 464.591 4.844 0 50 JJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccc(Br)cc2)NC(=S)N1 1218187 WLAKQMWFYKUIPV-QGZVFWFLSA-N 450.789 4.842 0 50 JJAA O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 1282752 NQTHBEACMWRIIY-UHFFFAOYSA-N 495.392 4.886 0 50 JJAA Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 8743701 BLZWKBHAJQHZBP-UHFFFAOYSA-N 473.598 4.542 0 50 JJAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccco3)C(F)(F)F)CCC(=O)N2)c2ccccc12 12035417 CDAKWUZIZWNSFH-BJKOFHAPSA-N 474.479 4.833 0 50 JJAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCCN2CCCCC2)cc1)Cc1ccccn1 12218212 KNFRTFAJUSLFPA-UHFFFAOYSA-N 473.573 4.518 0 50 JJAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cn(C)c5ccccc45)CC3)C2=O)cc1 14745348 MFSTWMJQYBYDCP-UHFFFAOYSA-N 488.632 4.642 0 50 JJAA CC[C@@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCOc3ccc(Cl)cc3C2)c1 14955467 JXGNEVYPFLISHB-GOSISDBHSA-N 486.012 4.524 0 50 JJAA Cc1nc(CN(C)[C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)cs1 14964776 JJRKWTRPSJGASW-IBGZPJMESA-N 468.623 4.594 0 50 JJAA COc1ccc(NC(=S)N[C@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)cc1 25692058 TXELNSOHDLUYGH-PJCWUCBCSA-N 458.798 4.508 0 50 JJAA CCCC1(CCC)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)C1=O 207724245 PCBMUJXAKKTSGD-BHPSENCMSA-N 492.576 4.886 0 50 JJAA CCCCCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 230136254 LFDQBRJOFXDDPK-NTUVXCKYSA-N 458.580 4.866 0 50 JJAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)C1 241965591 UUBWXQTVDPXMAW-AZUAARDMSA-N 474.648 4.631 0 50 JJAA Cc1ccc(C)c2c1CC[C@]13C=C[C@]21[C@H]1C=C[C@H]3n2c(=O)n([C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331463 HFTJRLQENRWGBS-URJWCBGJSA-N 469.629 4.922 0 50 JJAA COc1ccccc1N1CCN([C@H]2CCN(Cc3ccc4ccccc4c3)C[C@H]2CCC(=O)O)CC1 1565527534 QLQRTVKTZKXVMB-SXOMAYOGSA-N 487.644 4.726 0 50 JJAA Cc1ccccc1[C@H](C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1)c1ccccc1 1875342197 CLUGPQKSVOAHQB-HHHXNRCGSA-N 490.669 4.894 0 50 JJAA C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 2325824079 OMTYVDSBPABLFM-BMLIUANNSA-N 451.773 4.883 0 50 JJAA COc1ccc(CCNC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1OC 784143 PCEDPNVIJQUDAJ-UHFFFAOYSA-N 475.614 4.747 0 50 JJAA CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)sc(C)c1C 1058167 IUFMJHNTBNMEPM-UHFFFAOYSA-N 478.636 4.667 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cc(Cl)c(Cl)cc1Cl 1064276 XNPZLQYCJPNUPB-UHFFFAOYSA-N 486.602 4.814 0 50 JJAA COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1069413 RWBYCTRVPLLRPF-JOCHJYFZSA-N 481.911 4.854 0 50 JJAA CCOc1ccccc1N1C[C@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 1072523 NLRDOMFLWHGZLZ-CYBMUJFWSA-N 451.748 4.801 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1nccs1 1806418 ATPWBYWIZQNVHY-UHFFFAOYSA-N 454.602 4.513 0 50 JJAA C[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2 2320736 XJZITXWFRRCBNX-NIYFSFCBSA-N 452.554 4.650 0 50 JJAA COc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(Br)cc2)cc1 2821310 DEZOZHMKCFSBCE-JOCHJYFZSA-N 496.357 4.937 0 50 JJAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC)c(OC)c2)c(OC)c1 4034336 MTXZCHVRRKYILP-UHFFFAOYSA-N 476.485 4.972 0 50 JJAA Clc1ccccc1[C@@H]1OCCOCCOCCOCCOCCO[C@@H]1c1ccccc1Cl 4577012 RASZNGAHRHJHKE-PSWAGMNNSA-N 485.404 4.889 0 50 JJAA COc1cc(OC)cc(C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)c1 11788129 OFJDECAOURJLLC-QHCPKHFHSA-N 489.568 4.882 0 50 JJAA CN(Cc1nccn1C)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 11789550 QJOYJGBEJQTICS-UHFFFAOYSA-N 459.638 4.872 0 50 JJAA COc1ccc(CN2CCC([C@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)cc1 12041607 OWXVJJJKODEUDW-SANMLTNESA-N 469.651 4.548 0 50 JJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1 12054994 FMLHPDDAOHYZQM-QHCPKHFHSA-N 478.967 4.715 0 50 JJAA CCS(=O)(=O)Nc1cc(C(=O)N(C)[C@@H](C)c2cccs2)c2c(c1)nc(-c1ccccc1)n2C 12151335 VVQSAHMIEUKIBM-INIZCTEOSA-N 482.631 4.897 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C3Cc4ccccc4C3)CC2)N(C)C(=O)c2ccco2)c1 12207367 BMQSETLTWXVBTI-MHZLTWQESA-N 458.602 4.851 0 50 JJAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)n1 12845704 LFRFPGSZJVTOHS-IEBWSBKVSA-N 470.455 4.942 0 50 JJAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20028492 SNZXKEHHNDVTPA-UHFFFAOYSA-N 454.206 4.807 0 50 JJAA C[C@@]1(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)CC1(Br)Br 20568286 DZMDEMIUKBMJOF-JPVQUXCTSA-N 457.210 4.643 0 50 JJAA Cc1nnc([C@@H](NC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c2ccccc2)n1C 1875254416 LMHZLHDKZHKAFN-QFIPXVFZSA-N 455.522 4.679 0 50 JJAA O=C(COC(=O)Cc1ccc(NC(=O)C2CC2)cc1)N[C@@H](c1ccccc1)c1cccc(Cl)c1 1875347293 SPHDZZSJEYPJOL-SANMLTNESA-N 476.960 4.680 0 50 JJAA Cc1cc(-c2nc3cc(F)ccc3n2C)ccc1NC(=O)C1CCN(C(=O)c2cccnc2)CC1 2325823595 YXWJFSRVRDMFIL-UHFFFAOYSA-N 471.536 4.574 0 50 JJAA COc1ccc(/C=C/C(=O)NCc2cnn(C)c2)cc1COc1ccc(Cl)cc1Br 656703 DYOKJZIKRWUUKH-XBXARRHUSA-N 490.785 4.753 0 50 JJAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1ccccc1I 692949 RKEBMTBYFHLAFQ-UHFFFAOYSA-N 457.227 4.854 0 50 JJAA COc1ccc(CCNC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1OC 941397 UJTJEFXLPOKPEA-UHFFFAOYSA-N 473.525 4.523 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 1138468 RSYVZIUSMFQWDU-UHFFFAOYSA-N 480.586 4.623 0 50 JJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(Br)c2)cc1OC 2837381 PRFMCOSFVFZOQI-MOSHPQCFSA-N 481.346 4.876 0 50 JJAA COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1Cl 2855539 SJAQRVRURVVWTL-QGZVFWFLSA-N 472.994 4.959 0 50 JJAA CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 3876671 NVTDQLVGOQJGLR-OAHLLOKOSA-N 465.988 4.738 0 50 JJAA Cc1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12030001 YBDSFJIWQMMIHQ-UHFFFAOYSA-N 474.568 4.947 0 50 JJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCc2c(cnc(C)c2CNC(=O)Cc2ccsc2)C1 12246767 IVVDWBBSULFNJB-SFHVURJKSA-N 498.048 4.624 0 50 JJAA CN(C[C@@H](CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1)S(=O)(=O)c1ccccc1 12414077 KWSXCAYEGDPJKU-OAQYLSRUSA-N 492.626 4.638 0 50 JJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CSC)cnc2n1Cc1ccccc1 14530585 HIYMURMXAWMENB-INIZCTEOSA-N 478.574 4.880 0 50 JJAA COc1ccccc1OCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 14998188 ILIQBCUBRCSBIX-DEOSSOPVSA-N 492.641 4.758 0 50 JJAA COc1ccccc1/C=C(/NC(=O)c1cccc(C)c1)C(=O)NCCc1c[nH]c2ccccc12 16115606 PGOUNAVSYCAVNC-KOEQRZSOSA-N 453.542 4.615 0 50 JJAA biogenic COc1ccc(C(=O)NC(N2CCCC[C@@H]2c2cccnc2)(C(F)(F)F)C(F)(F)F)cc1 19847993 LSGMAWNLDJVRED-QGZVFWFLSA-N 461.406 4.868 0 50 JJAA biogenic N=C(S[C@H]1CC(=O)N(c2ccccc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 137361271 FCKDOLXMJLQTML-GOTSBHOMSA-N 454.555 4.838 0 50 JJAA Cc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C 239439159 ZMYBWGJEGFLYFD-KEKSMWEKSA-N 474.553 4.511 0 50 JJAA Cc1cccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1F 1875333996 TUALZOXQNZDZPD-UHFFFAOYSA-N 488.531 4.774 0 50 JJAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccs1 2335859 UHYDZOFDBHWVSB-UHFFFAOYSA-N 459.341 4.798 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4CC(C)C)c3N2)cc1 2792291 PHVLXDVEPOFTDP-JKSUJKDBSA-N 452.506 4.755 0 50 JJAA O=C(CCNC(=O)OCc1ccccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2997742 ORPZBSJZVHLSQT-UHFFFAOYSA-N 455.894 4.547 0 50 JJAA COc1ccccc1N1CCN(c2nc(CNC(=O)CCC3CCCC3)nc3ccccc23)CC1 12154372 GFYVPRQASKZIEY-UHFFFAOYSA-N 473.621 4.552 0 50 JJAA CC1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 13881421 OFKJHAVLDPSARY-UHFFFAOYSA-N 499.858 4.552 0 50 JJAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(C/C=C/c3ccco3)CC2)N1CCc1ccccc1 14747631 DDGORWRQYIQARA-NTUHNPAUSA-N 469.585 4.835 0 50 JJAA COc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 15769068 CTNQHWPSLOWJCV-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(CCc2ccccc2)CC1 16392625 FCIAHVVNAPRLBV-UHFFFAOYSA-N 456.977 4.951 0 50 JJAA O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2ccccc2Cl)CC1 20028652 QTKHURHTBGWZDC-UHFFFAOYSA-N 459.718 4.662 0 50 JJAA O=C1C[C@H](NCc2nc3c(s2)CCCCC3)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 109674935 XHLGXLGACLSZEM-FQEVSTJZSA-N 472.570 4.642 0 50 JJAA CC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118917338 FSDYSWOQSSJSKC-QUQOGGGASA-N 487.450 4.945 0 50 JJAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 169694454 IJCBZJFRFZYUKB-CVWKGPCHSA-N 460.611 4.707 0 50 JJAA Cc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)c(C)c1 169758506 ZDFMLGMORSXQLQ-GOSISDBHSA-N 452.312 4.646 0 50 JJAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230189277 LUAQSGOLHPJAIR-YSFYHYPLSA-N 460.942 4.800 0 50 JJAA O=C(c1ccc2ccccc2c1)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 299758147 NWADTDPINDUNSH-UHFFFAOYSA-N 492.623 4.587 0 50 JJAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 982595 NXFLPJPREUWQNA-UHFFFAOYSA-N 482.583 4.840 0 50 JJAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl 1076157 WSWGMCGQJGTRAQ-UHFFFAOYSA-N 472.177 4.568 0 50 JJAA CN(C)C(=O)c1cc(I)ccc1NC(=O)c1ccc(Cl)cc1Cl 1132360 VUDGVTPRGFUXEB-UHFFFAOYSA-N 463.102 4.552 0 50 JJAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 2841108 LNMLZZRHSVEGTN-IBGZPJMESA-N 465.623 4.753 0 50 JJAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1CC 2852923 HGMQCAJNOMONPL-UHFFFAOYSA-N 454.596 4.932 0 50 JJAA CC(=O)N1CCN(c2ccccc2NC(=O)c2cccc3c(Br)cccc23)CC1 8832538 SMOPWEGOTDLFMI-UHFFFAOYSA-N 452.352 4.523 0 50 JJAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O 16285727 HDCBNTJZOPYZKJ-UHFFFAOYSA-N 473.392 4.976 0 50 JJAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc(C(F)(F)F)c1 64859155 SLQVIHUQICCVQY-KEQMOKKCSA-N 498.582 4.981 0 50 JJAA in-vitro Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)ccc32)cc1 89203823 UESGNBKPTQOFOP-UHFFFAOYSA-N 476.133 4.554 0 50 JJAA CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169758814 UPHWMHIHAUQMAR-VWLOTQADSA-N 490.579 4.908 0 50 JJAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1)c1ccc(F)cc1 239433766 YKRPDZMBYFQBAY-LENYNDNJSA-N 497.522 4.795 0 50 JJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2n1C 253412074 PUABUHCDJLBBFH-JOCHJYFZSA-N 459.546 4.683 0 50 JJAA biogenic C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@H](O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O 1848443724 UIYLAWWWFYWOAN-JRHKLVTCSA-N 488.709 4.658 0 50 JJAA CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](Cc3ccc(O)cc3)C2)c1 1875335065 RFJAWUCNMWGSGV-FQEVSTJZSA-N 499.032 4.966 0 50 JJAA COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc(OC)c1 1117279 IDYDAHSLBQODHE-UHFFFAOYSA-N 481.965 4.731 0 50 JJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Br)c1 1139366 DXVPNQUKOXAGMR-UHFFFAOYSA-N 479.783 4.937 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 1143049 ROSWCDYCLBMUOO-JOCHJYFZSA-N 465.623 4.773 0 50 JJAA CCOc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1178980 RYJYHAPQZMPROK-UHFFFAOYSA-N 478.492 4.938 0 50 JJAA O=c1/c(=C/c2ccccc2OCCCOc2ccc(Cl)cc2)sc2nc3ccccc3n12 8426281 JHYQTGSECVTONQ-KQWNVCNZSA-N 462.958 4.958 0 50 JJAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1cc(C)c(OC)cc1C)CC2 11970942 HVTBNYYFPSIENB-IZLXSDGUSA-N 494.676 4.704 0 50 JJAA CN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)Cn2cccn2)c1)Cc1cccc2cccnc12 11978260 LZWGPSNSVGZSFI-HHHXNRCGSA-N 497.643 4.914 0 50 JJAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 14995358 SZWRVWJZQJPQPA-RNAHPLFWSA-N 482.580 4.743 0 50 JJAA COc1cccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@H]2CCCO2)c1 15003650 QIIBAWRYVFEMLI-RUZDIDTESA-N 475.589 4.674 0 50 JJAA CCOc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1c(C)cc(C)cc1C 16319989 YEKCASDQRCZQNA-UHFFFAOYSA-N 458.624 4.973 0 50 JJAA Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 19632618 KTUFNOKKBVMGRW-UHFFFAOYSA-N 493.615 4.590 0 50 JJAA aggregator,biogenic,fda COc1ccc(S(=O)(=O)N2C[C@H]3c4ccccc4CCN3[C@H]2c2ccccc2)c2cccnc12 245238505 RVTXMPJKIFIWIC-WNCULLNHSA-N 471.582 4.546 0 50 JJAA Cc1noc(C)c1CCC(=O)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857704894 JVRRVUNVOOWKCU-DEOSSOPVSA-N 453.627 4.713 0 50 JJAA Cc1csc(N2CCC(C(=O)N3c4ccccc4CC[C@H]3C(=O)Nc3ccccc3C)CC2)n1 1875253179 NFOMZSXPAYOFJX-DEOSSOPVSA-N 474.630 4.963 0 50 JJAA Cc1c(CCNC(=O)NS(=O)(=O)c2ccccc2Cl)c2ccccc2n1Cc1ccccc1 867641 BZXDVEUWIKUHFX-UHFFFAOYSA-N 482.005 4.882 0 50 JJAA CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)s1 952578 SGOLXHJEJWGNOG-AWEZNQCLSA-N 458.483 4.558 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1149930 RRCIWGBRASJLJP-UHFFFAOYSA-N 474.941 4.511 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc2c(Br)cccc12 1179905 JJAHPWCYRLOEBK-UHFFFAOYSA-N 470.392 4.566 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2ccccc2OC)c1C 1182085 ZKYCULYPKOPBFQ-UHFFFAOYSA-N 468.531 4.755 0 50 JJAA CCN(CC)c1ccc2cc(C(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)c(=O)oc2c1 1784481 SANIRTQDABNCHF-UHFFFAOYSA-N 460.530 4.823 0 50 JJAA biogenic Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1 2891037 YBVWULXYDNLTLC-RTWAWAEBSA-N 493.629 4.588 0 50 JJAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(N2CCOCC2)cc1 9235552 JOFNRPYXGZVPLY-UHFFFAOYSA-N 483.597 4.773 0 50 JJAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 11870957 HNIMXPIFIBJFDE-HSZRJFAPSA-N 452.624 4.698 0 50 JJAA COc1ccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c2ccccc12 12213184 GPXULYVIRBOMHK-HSZRJFAPSA-N 487.604 4.608 0 50 JJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3scnc3C)C2)cc1Cl 12467132 GXNKPSLLHHCDDW-INIZCTEOSA-N 450.004 4.704 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)ccc2F)C4)cs1 15006923 JDIADJNRLARYMH-BLLLJJGKSA-N 472.586 4.758 0 50 JJAA CCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCCC2)cc1 16319822 OUBPQMSZAKDBAA-UHFFFAOYSA-N 464.635 4.946 0 50 JJAA Sc1nnc(CSCc2ccccc2Br)n1-c1ccc2c(c1)OCCO2 20495163 NNXHVLIPBVLARE-UHFFFAOYSA-N 450.383 4.523 0 50 JJAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1C/C(Cl)=C/c1ccccc1 67674155 GBQMKUHRVZXJFN-APMDXMEISA-N 453.011 4.656 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101319595 RPYLVDPUFAOQFX-XHXJHSHESA-N 488.893 4.716 0 50 JJAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 239302859 FRWUBWTWOBDLHQ-YPAWHYETSA-N 452.869 4.539 0 50 JJAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCc2ccccc2F)c1 1875258576 SFOYVXLQUBNXTC-XMMPIXPASA-N 461.493 4.680 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)c1OC 1166507 UKJIAIVDJZBORW-WQRHYEAKSA-N 476.348 4.776 0 50 JJAA COc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)n2C)cc1 1182650 LEDDNVPZBHVEBX-LFIBNONCSA-N 499.596 4.873 0 50 JJAA CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(OCC)cc3)cc12 1208739 WCOVLFTZIWZHPN-UHFFFAOYSA-N 482.352 4.880 0 50 JJAA CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 2840520 MWOYWVUBJCVGHV-HNNXBMFYSA-N 472.014 4.561 0 50 JJAA O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CC12CCN(C(=O)c1cn3cc(Cl)ccc3n1)CC2 11839635 BWRXDGBDWROGIO-GOSISDBHSA-N 490.913 4.565 0 50 JJAA COc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc2c1OCO2 11881435 KESCYAGOUALCNJ-SANMLTNESA-N 473.617 4.774 0 50 JJAA CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN(C)Cc1csc(C)n1 14983701 PPMMBCXRWMAQBO-UHFFFAOYSA-N 455.971 4.648 0 50 JJAA CCOc1cc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccccc4)n[nH]3)C2)cc(OCC)c1OCC 169753312 LLJROWMEOGFWOY-OAQYLSRUSA-N 478.593 4.672 0 50 JJAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239339103 LRVAZUSOZXJPNF-VLHPJGBISA-N 489.571 4.923 0 50 JJAA O=C(O)CC[C@@H]1CN(Cc2cccc3ccccc23)CC[C@@H]1N1CCN(c2ccccc2F)CC1 1076044385 SXRSRPNMUFSOLP-SQHAQQRYSA-N 475.608 4.856 0 50 JJAA O=C(/C=C/c1ccccc1)NC1CCN(C(=O)c2ccc([C@H]3CC(F)(F)C3(F)F)cc2)CC1 1875378536 FRBUNQRCEQHNCF-VWMRQFFHSA-N 460.471 4.879 0 50 JJAA CNC(=O)CN(C[C@]1(C)CCCN1Cc1ccccc1)C(=O)c1cc(C2CC2)nc2c(C)cc(C)cc12 1875388326 WUKNHJGEUPYCBB-HKBQPEDESA-N 498.671 4.972 0 50 JJAA COc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1OC 668663 PPTOHKOSCQFXPB-QGZVFWFLSA-N 461.341 4.543 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1049388 ZNVYLRXIWUOAGB-UHFFFAOYSA-N 486.977 4.659 0 50 JJAA COc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc12 1073057 QCZDOHSFRUOWSA-UHFFFAOYSA-N 451.375 4.666 0 50 JJAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1 1112379 BHDAKYQSIKNNTP-UHFFFAOYSA-N 457.360 4.595 0 50 JJAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 1128861 QXKUXHSSAVPBRG-UHFFFAOYSA-N 468.041 4.839 0 50 JJAA CCC[C@@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 2852684 MUVWWPVQQNBZAB-CQSZACIVSA-N 462.921 4.859 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(F)cc2)cc1 2871323 LCOSMGWXMXPBHI-UHFFFAOYSA-N 483.348 4.975 0 50 JJAA Cc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(Cl)cc3)c2=O)CCC4)cc1C 8591853 RQLZJLYOIGWNCA-UHFFFAOYSA-N 464.974 4.856 0 50 JJAA COc1ccc(-n2c(CCNC(=O)CSc3ccccn3)nnc2SCC2CCCCC2)cc1 11913627 HJFZCRCOEKVDOF-UHFFFAOYSA-N 497.690 4.794 0 50 JJAA O=C1N[C@@](Cc2ccccc2Cl)(C2CCN(C/C=C/c3ccco3)CC2)C(=O)N1CC1CC1 12038094 IVXZTMHUCBVBNY-MXILHCRZSA-N 467.997 4.602 0 50 JJAA Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cs1 12219096 SHQBLILOAJPAPO-NRFANRHFSA-N 481.622 4.654 0 50 JJAA C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 12417180 UOOFLYDKVMOSIY-BEFAXECRSA-N 476.499 4.917 0 50 JJAA Cc1ccc(C[C@]2(CCC(=O)N(C)Cc3csc(-c4cccs4)n3)CCC(=O)N2)cc1 14992830 CQTRMDGFOYXWEA-XMMPIXPASA-N 453.633 4.810 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2C)C4)cs1 19335299 JABYBYFQHZDJII-CRAIPNDOSA-N 450.633 4.788 0 50 JJAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@@H]4c4ccco4)cc3n2)c1 21525339 IWIILCYNXPYEGJ-GOSISDBHSA-N 456.424 4.994 0 50 JJAA CCC[C@]1(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 55042410 WIXDFPMQTATJTN-AOSIDENFSA-N 487.088 4.553 0 50 JJAA COc1cccc(-n2c(=O)[nH]c3cc(Cl)n(-c4ccc(-c5cccc(OC)c5O)cc4)c3c2=O)c1 199631299 KURYSXLJGKKDHT-UHFFFAOYSA-N 489.915 4.513 0 50 JJAA in-vitro CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226838106 HFMMCFRSDDRWCH-FQJHJXCSSA-N 470.475 4.527 0 50 JJAA O=C(O)c1cc(I)ccc1N[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1 230044413 FJHCODMFLLSCDN-ACRUOGEOSA-N 499.304 4.852 0 50 JJAA N[C@H](CS[C@@H](/C=C/C=C/C=C/C/C=C/CCCCC(F)(F)F)[C@H](O)CCCC(=O)O)C(=O)O 247712465 KOJLKTXOQDHBBV-WERMNBCTSA-N 493.588 4.854 0 50 JJAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc1 253471464 SYCLOLLRIVRHAP-QHCPKHFHSA-N 482.536 4.869 0 50 JJAA O=C(Cn1ccc2ccc(Cl)cc21)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942476 QQIKMENZRVQADT-QFIPXVFZSA-N 457.961 4.851 0 50 JJAA CCN(CC)c1ccc(C(=O)N2CCC[C@H]([C@@H](O)c3ccc(Br)cc3)C2)c(O)c1 2325853044 BFKIEWMSZJEQGS-JTSKRJEESA-N 461.400 4.587 0 50 JJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1cccc(I)c1 1190444 BHMYLSVBHKKRJK-UWJYYQICSA-N 460.315 4.560 0 50 JJAA Cc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)N(CC(C)C)C1=O 2786073 ZUXSKKHCZXOFDO-CNHKJKLMSA-N 480.421 4.602 0 50 JJAA O=C(CSc1nc2ccccc2c(=O)n1C1CC1)Nc1ccc(OC(F)F)c(Cl)c1 2800115 BCLUGVBQDATFJA-UHFFFAOYSA-N 451.882 4.717 0 50 JJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4cccnc4)c3C)C2=O)cc1C 6432331 PXIDOLZFEBSGPG-WSDLNYQXSA-N 460.559 4.781 0 50 JJAA O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)N1CCCc2ccccc21 8717614 IHJQJTAYSBEBPF-UHFFFAOYSA-N 480.387 4.867 0 50 JJAA O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 8915433 YETGESCXGPLKLI-UEXGIBASSA-N 482.817 4.843 0 50 JJAA Cc1nc2sccn2c1CN1CCC2(CC1)C[C@@H]2C(=O)NCc1cccc(C(F)(F)F)c1 11789218 IOLJYPZWRKWFQJ-GOSISDBHSA-N 462.541 4.642 0 50 JJAA O=C(c1ccc(N2CCC(NCC(c3ccccc3)c3ccccc3)CC2)cc1)N1CCC[C@@H](O)C1 11790197 PJDAFWGZTYMPER-GDLZYMKVSA-N 483.656 4.674 0 50 JJAA C[C@H](CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1)c1ccccc1 12217598 PJXXROGNKODJOL-HXUWFJFHSA-N 457.549 4.548 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 14166154 GAFOMCOCOGTKSM-UHFFFAOYSA-N 464.465 4.548 0 50 JJAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)C(=O)c4ccccc4)c(C)o3)c2)s1 14952384 GUYBYYOYYRAMIM-UHFFFAOYSA-N 459.527 4.771 0 50 JJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)cc3)c(N3CCCC3)nc2c1 14970886 BIGOODHFSMGNJV-VWLOTQADSA-N 459.590 4.973 0 50 JJAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1ccc(C(F)(F)F)cc1)CC3 15068405 ODLKNHUIDDPAAF-KRWDZBQOSA-N 470.520 4.567 0 50 JJAA CCOC(=O)COc1c(I)cc(-c2nc3ccccc3s2)cc1OCC 16425184 BZLNXALNPOYDKA-UHFFFAOYSA-N 483.327 4.909 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2C)C4)cs1 19335284 JABYBYFQHZDJII-YJBOKZPZSA-N 450.633 4.788 0 50 JJAA O=C1C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl 100389365 LHHGDZSESBACKH-HLJHAASXSA-N 490.639 4.618 0 50 JJAA in-vitro Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1Cl 169758856 GWVPZOUWWXDVPD-QHCPKHFHSA-N 496.970 4.746 0 50 JJAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)cc1 239432949 WYVWBPPALSLZKV-YPAWHYETSA-N 479.330 4.509 0 50 JJAA C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCN(C(=O)OC(C)(C)C)C1 685943650 HVUDLOOIAZHQMR-ROUUACIJSA-N 480.561 4.720 0 50 JJAA CCc1ccccc1O[C@H](C(=O)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1)c1ccccc1 1447214509 ZAKUKBCTTUNOMP-AHWVRZQESA-N 458.558 4.605 0 50 JJAA O=C(NCC[C@@H]1CCCN(C(=O)c2cccn3nccc23)CC1)c1c(Cl)cccc1Cl 1875327214 PFNNLCFNHGUNJX-INIZCTEOSA-N 459.377 4.704 0 50 JJAA COc1ccc(-c2nc(-c3ccc(N(C)C)nc3)nn2C[C@H]2COc3ccccc3O2)cc1C1CC1 1875349056 LKJRERAQDLISIJ-NRFANRHFSA-N 483.572 4.799 0 50 JJAA C=CC(=O)Nc1cccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 2325888938 SJRAGTQXSGJGGL-UHFFFAOYSA-N 485.949 4.526 0 50 JJAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 660254 CZZVCMZJEIAGDU-UHFFFAOYSA-N 493.368 4.552 0 50 JJAA O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 1060075 VJCCQURLZZKSFX-IEBWSBKVSA-N 461.513 4.567 0 50 JJAA O=C(Nc1ccc(I)cc1C(=O)NCc1ccc(Cl)cc1)c1ccco1 1121027 GVVCNFZCWGCHJP-UHFFFAOYSA-N 480.689 4.720 0 50 JJAA CCOc1ccccc1N(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1128730 KMBJVDUUEVSHGV-UHFFFAOYSA-N 493.412 4.904 0 50 JJAA CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1167036 KIJKGCOMUWJZBC-SFHVURJKSA-N 454.548 4.671 0 50 JJAA CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2sc(C)c(C)c2c1=O 2334938 INVAGDPXVLANDE-UHFFFAOYSA-N 452.001 4.796 0 50 JJAA COc1ccc(C(=O)CSc2nnc([C@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1 2859411 MMLBGPVAOGBFOZ-HXUWFJFHSA-N 472.998 4.579 0 50 JJAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1I 2984570 PBQIYXKTJHWPSA-UHFFFAOYSA-N 485.778 4.672 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCc1ccccc1 2987588 BTQXSKHUOPRMQM-UHFFFAOYSA-N 477.413 4.543 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cccc(Br)c1)N(C(C)=O)c1ccccc1-2 9730971 OZGYUTNSQVZQPX-LJQANCHMSA-N 457.353 4.857 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)NCc3ccccc3Cl)cc(NC(=O)C3CCC3)c21 11791269 JSBUVASUKSVSEM-UHFFFAOYSA-N 473.964 4.957 0 50 JJAA COc1ccc(NC(=O)CC[C@H]2CCCN(CC3=Cc4cccc(OC)c4OC3)C2)c(C)c1 11843585 PGQNEEKSVXPSDO-HXUWFJFHSA-N 450.579 4.919 0 50 JJAA COCc1ccc(C(=O)N2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)s1 11955258 MVGHHUIIOMSHQT-OAHLLOKOSA-N 450.988 4.828 0 50 JJAA CC(C)=CCC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N4CCOCC4)cc3c2)CC1 12245464 ATDYGCNMCOZLDI-OAQYLSRUSA-N 454.611 4.571 0 50 JJAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 13949381 GOBVGBMVBZUZBQ-OALUTQOASA-N 464.653 4.638 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 15836119 JTNSJJPKYJOXKI-UHFFFAOYSA-N 480.605 4.811 0 50 JJAA COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1I 16400839 DPCUNAIGXZGHKJ-UHFFFAOYSA-N 465.312 4.768 0 50 JJAA O=C1C[C@@H](N(Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1 100166986 QVSWYKKRFXZXJN-OAQYLSRUSA-N 469.875 4.984 0 50 JJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 101265356 ZNZCANSYRHLOLI-RTBURBONSA-N 475.770 4.835 0 50 JJAA C[C@H](CNC(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2)Oc1ccccc1Cl 1875326384 IOPOXIMSHICDIL-OAHLLOKOSA-N 460.962 4.617 0 50 JJAA CC(C)(C)c1ccc(N(C(=O)c2cn[nH]c2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 1875336557 BOYAMDIEACWWDH-AREMUKBSSA-N 499.590 4.988 0 50 JJAA CCOC(=O)c1c(C(=O)OCC)c2cc(C(=O)c3ccccc3)ccn2c1C(=O)c1ccc(F)cc1 633160 SYQZLPSJDHZKGW-UHFFFAOYSA-N 487.483 4.894 0 50 JJAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 953618 NICKIQAHRMSQHK-AWEZNQCLSA-N 455.169 4.892 0 50 JJAA CC[C@H](c1nc2ccccc2c(=O)n1-c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O 1131970 OFKQOWQAQUNUBI-HXUWFJFHSA-N 466.522 4.743 0 50 JJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(I)c3)n2)cc1 1156900 CGUYIKFLQYHCJP-UHFFFAOYSA-N 495.367 4.550 0 50 JJAA O=C(NCc1cccnc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 1213872 BLGIVTFTAGIEAI-CABCVRRESA-N 480.288 4.631 0 50 JJAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 1420876 GDYOOOJUHQYLSC-PKTZIBPZSA-N 453.897 4.839 0 50 JJAA CCn1ncc(Br)c1C(=O)Nc1c(Br)cc(F)cc1Br 1432198 AATAHGYYHXJMLM-UHFFFAOYSA-N 469.934 4.582 0 50 JJAA Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 2982160 ZHGBBJZHVWPRPI-UHFFFAOYSA-N 463.386 4.814 0 50 JJAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 3142383 VOWMIVLACRSMGM-INIZCTEOSA-N 494.231 4.711 0 50 JJAA CSc1ccc2cc(CN[C@H]3CCS(=O)(=O)C3)c(OCc3cccc(C(F)(F)F)c3)nc2c1 11910727 LQIKWDMESPXCRD-IBGZPJMESA-N 496.576 4.831 0 50 JJAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1 12004666 NNSGTUSDURZEGU-QFIPXVFZSA-N 459.512 4.582 0 50 JJAA Cc1cnc(-n2ncc(C(=O)N[C@@H](C)CCCC(C)(C)O)c2C2CC2)nc1-c1cccs1 12245153 GJTHKAZBINETDF-INIZCTEOSA-N 453.612 4.636 0 50 JJAA COc1ccc2cc([C@@H](C)NC(=O)c3cn(CC4CCCCC4)cc(C(=O)N(C)C)c3=O)ccc2c1 12325548 WCTMSVBWSIDUSI-LJQANCHMSA-N 489.616 4.783 0 50 JJAA O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12428251 ODAQBSCWLKEUKM-UHFFFAOYSA-N 471.450 4.770 0 50 JJAA N=C(S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 13590134 IPYVDRZOMIZEKU-DHIUTWEWSA-N 498.564 4.536 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 14992482 DMORFGXNUXSLQY-JOCHJYFZSA-N 484.980 4.800 0 50 JJAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(F)c(F)c(F)c2)C4)cs1 14997614 MYHCZWQXEFZLIJ-SMDDNHRTSA-N 490.576 4.897 0 50 JJAA COc1cccc(C(=O)N(Cc2ccc(OC)c(OCc3ccco3)c2)C[C@H]2CCCO2)c1 15007772 PIQJRQFWHSHBJG-JOCHJYFZSA-N 451.519 4.697 0 50 JJAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Br)c1 15746772 SGZBHTDPFPNAOB-KGENOOAVSA-N 479.330 4.645 0 50 JJAA O=C(C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1 25558443 YNQPASUKGFQVMB-DNQXCXABSA-N 488.561 4.945 0 50 JJAA CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 231426537 VJXLCLKRRLIOHL-UHFFFAOYSA-N 494.238 4.666 0 50 JJAA C[C@H](NCCCCCCCCN[C@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 248245766 JLFQNJBJUIANQS-OPQYHKBDSA-N 468.638 4.963 0 50 JJAA O=C(Nc1ccc(-c2ncon2)cc1)c1cnn(-c2ncc(Cl)cc2Cl)c1C(F)(F)F 409767948 NMEJGUBUXWTADY-UHFFFAOYSA-N 469.210 4.895 0 50 JJAA COc1ccccc1OCCN(C)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 918063227 JMIMRDRHIBVEFB-UHFFFAOYSA-N 470.573 4.827 0 50 JJAA CN(C)C(=O)c1cccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)c1 1875306458 HGPPUIPJTFVEAZ-QFIPXVFZSA-N 487.419 4.561 0 50 JJAA O=S(=O)(c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1)N1CCCCCC1 1875391260 KOQANPRIQCDQJB-UHFFFAOYSA-N 450.486 4.957 0 50 JJAA CSc1ccc(Cl)c(C[C@H](N)C(=O)N[C@@H]2c3cccc(Br)c3CC2(F)F)c1 2325860678 PPIALCJUURLKGT-DLBZAZTESA-N 475.786 4.743 0 50 JJAA CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1081448 IHZFLORRBDPBPS-HXOBKFHXSA-N 480.561 4.768 0 50 JJAA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1Cl 1118613 OHBMJCCCHCSCOJ-UHFFFAOYSA-N 464.320 4.888 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cccc(Br)c2)cc1 1157161 YKUMBRAHJDLAIX-UHFFFAOYSA-N 477.355 4.731 0 50 JJAA CCOC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 2531018 ZVJXPFSQAFIMQI-PNVKXUSSSA-N 466.553 4.880 0 50 JJAA CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)cc1 2971887 QOZGQYGMUOJTHD-UHFFFAOYSA-N 478.662 4.812 0 50 JJAA O=C(NCc1cccnc1)c1ccc(N2CCC(N3CCC(OCc4ccccc4)CC3)CC2)cc1 11788825 YRGJLTZITRCTOL-UHFFFAOYSA-N 484.644 4.662 0 50 JJAA CCN1CCC[C@@H]1CNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccsc1)C2 12162765 CBMZHJDZUYEJHJ-DVECYGJZSA-N 479.671 4.811 0 50 JJAA COc1ccc(-c2n[nH]cc2CNc2nc(C)c(-c3ccn(C[C@H]4CCCCO4)n3)s2)cc1 15069129 GYQUDTMMBDFTPG-HXUWFJFHSA-N 464.595 4.895 0 50 JJAA CN(Cc1cscn1)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1F 55153119 QPSZSFTXUAMISM-IRLDBZIGSA-N 459.587 4.815 0 50 JJAA COc1cc(OC)cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1 225495184 CGOCCZSTXBVXMW-QHCPKHFHSA-N 456.951 4.897 0 50 JJAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)c1ccc(F)cc1 239235879 WXKUILBMPFPOIM-LENYNDNJSA-N 497.522 4.795 0 50 JJAA Cc1c(C)c2ccc(OCC(=O)N[C@H](c3ccccc3)c3nc4ccccc4[nH]3)c(C)c2oc1=O 334160871 NXRJSSPQOIBEIZ-RUZDIDTESA-N 467.525 4.879 0 50 JJAA O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c(O)c3)cc(-c3ccc(C(=O)O)c(O)c3)c2)cc1O 642881572 URKZQQMHESIKRH-UHFFFAOYSA-N 486.432 4.899 0 50 JJAA C[C@@]1(c2ccc(CNC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)NC(=O)NC1=O 726169330 RSLMELWNCCLOLE-MHZLTWQESA-N 484.943 4.540 0 50 JJAA CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)N1CCCC1)C(C)C 888088834 SVLPDCVQBKYJFA-SANMLTNESA-N 488.636 4.700 0 50 JJAA C[C@@H](Nc1ncc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1Cl)c1cccnc1 1875252753 YXELDCSYDFETSL-QGZVFWFLSA-N 470.017 4.604 0 50 JJAA O=S(=O)(NC1(Cc2ccc(Cl)cc2Cl)CCC1)c1cnn(Cc2ccccc2)c1 2325820333 OSNBDDFGVBFGDW-UHFFFAOYSA-N 450.391 4.682 0 50 JJAA COc1ccc(S(=O)(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c(NC(=O)C(C)(C)C)c1 2325820373 RFFRVKCGAFWDHF-JCNLHEQBSA-N 450.988 4.558 0 50 JJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 977639 GAUKWJCWILUHAJ-UHFFFAOYSA-N 463.515 4.647 0 50 JJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 1064997 NBKAYQAAQPLSDY-UHFFFAOYSA-N 461.562 4.557 0 50 JJAA COc1ccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1Br 1066158 HUXDVPVQCRXZGJ-UHFFFAOYSA-N 455.287 4.891 0 50 JJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 1430088 ILHZJOMEJODGNP-UHFFFAOYSA-N 453.269 4.705 0 50 JJAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)n2N)c1 2146148 GSVQCJHFGQSXLY-UHFFFAOYSA-N 460.401 4.584 0 50 JJAA CCCOC(=O)c1c(NC(=O)c2ccccc2Br)sc(C(=O)OCC)c1C 2761340 DQOSNFDNSKJFNJ-UHFFFAOYSA-N 454.342 4.815 0 50 JJAA CCOC(=O)c1c(NC(=O)COc2ccc(C(=O)NC3CCCCC3)cc2)sc2c1CCCC2 6162654 GCPQRZQAAZEBJZ-UHFFFAOYSA-N 484.618 4.884 0 50 JJAA CCCc1cc(=O)n2c(C(=O)Nc3ccc(OCC)cc3)c(C(=O)Nc3ccc(C)cc3)sc2n1 8612114 NCZCEFPWTKLXFK-UHFFFAOYSA-N 490.585 4.920 0 50 JJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)c3cnn(-c5ccccc5)c3)CC4)ccc2s1 11815135 FWCHGMBPVLEWGP-OAQYLSRUSA-N 471.586 4.671 0 50 JJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)Cc1csc(-c3ccccc3)n1)CC2 12126138 YLMLEYVRVFSGGH-DEOSSOPVSA-N 497.624 4.806 0 50 JJAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 12374700 ZHKOJPHSOWHHAZ-OXJNMPFZSA-N 476.474 4.976 0 50 JJAA CC1(C)Cc2c(sc3ncn4nc(CSc5nc6ccccc6o5)nc4c23)C(C)(C)N1 19593628 VBNNSGOGAFSHQJ-UHFFFAOYSA-N 450.593 4.932 0 50 JJAA COc1ccc(C(=O)NC(N2CCCC[C@H]2c2cccnc2)(C(F)(F)F)C(F)(F)F)cc1 19847995 LSGMAWNLDJVRED-KRWDZBQOSA-N 461.406 4.868 0 50 JJAA biogenic CCOc1ccc(CCNC(=S)Nc2sc(C)c(CC)c2C(=O)OC)cc1OCC 20191469 LLRQMABLAPBHCN-UHFFFAOYSA-N 450.626 4.732 0 50 JJAA O=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1cccc2ccccc12)Oc1cccc2ccccc12 25558385 IWKNTUHXZNDIJH-VXKWHMMOSA-N 488.561 4.945 0 50 JJAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccccc3)no2)cc1OCC1(C)COC1 299787909 YTWUVGXMIQJGJP-QFIPXVFZSA-N 492.572 4.587 0 50 JJAA Cc1ccc(-c2cc(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)c3ccccc3n2)cc1 918578028 DDZGUOWZJTVABE-MHZLTWQESA-N 450.498 4.517 0 50 JJAA CCc1ccc(CN(C(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 1857799693 UHTJJLAWZBXAND-QHCPKHFHSA-N 496.629 4.829 0 50 JJAA COC(=O)[C@@H]1CC[C@@H](C2CCCCC2)CN1C(=O)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1 1875343661 PWTPSZXLKVZQGC-RTWAWAEBSA-N 477.527 4.924 0 50 JJAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc(Cc4cc(F)cc(F)c4)no3)c(O)c2)c1 1875351770 HZEOTYCZKKXIDA-UHFFFAOYSA-N 467.428 4.581 0 50 JJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccc2c(c1)OCO2 628266 NJBZCRAMXNNQKU-UHFFFAOYSA-N 462.552 4.640 0 50 JJAA CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc(OCC)c1OCC 671623 KCPKKCJFZOQDBQ-UHFFFAOYSA-N 460.596 4.954 0 50 JJAA COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1NC(=O)c1cc2ccccc2o1 1004377 FYNOLRPVWXIZON-UHFFFAOYSA-N 476.485 4.972 0 50 JJAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(Cl)c1 1063031 QHDBUPHNNHEXTK-UHFFFAOYSA-N 488.993 4.623 0 50 JJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1cc(C)cc(C)c1 1065873 BKHOHFNZPDPYIV-UHFFFAOYSA-N 456.539 4.594 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc(Br)c1 1130084 YTYHRQZREAKLBN-VWLOTQADSA-N 464.359 4.889 0 50 JJAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1nnnn1-c1ccccc1)c1ccccc1 1167591 RLEAHGFFWIAKOM-ZEQRLZLVSA-N 485.594 4.682 0 50 JJAA Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 1178758 DMJUVVUZCOLSIU-UHFFFAOYSA-N 465.413 4.720 0 50 JJAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 1787261 PJPDRUXPMMZBTF-HNNXBMFYSA-N 452.557 4.773 0 50 JJAA COc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c([nH]c4ccccc43)c2=O)c1 2720733 XMHDRACWOGXYOJ-UHFFFAOYSA-N 492.507 4.885 0 50 JJAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)NCc1ccco1 2877350 UJDODRTWRGWNLK-UHFFFAOYSA-N 459.365 4.844 0 50 JJAA O=C1S/C(=C/C=C/c2ccccc2)C(=O)N1CNc1ccc(I)cc1 2931078 QNIVCXLMGJBGAV-AQHRCUNFSA-N 462.312 4.953 0 50 JJAA Cc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)c1 8607578 WLZPZWNCGZNYMU-UHFFFAOYSA-N 473.554 4.553 0 50 JJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 9183469 YZJJEGDFNSEPEZ-XXMKCSCWSA-N 474.626 4.655 0 50 JJAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@@H](c3cccs3)C2)c1 9673792 BTZLYRRQBOQTCV-LJQANCHMSA-N 459.980 4.765 0 50 JJAA Cc1csc(SCC(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)n1 11882324 VPYVMMKHYMZQCB-NRFANRHFSA-N 493.645 4.540 0 50 JJAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cc2nc(-c3cccnc3)n(C)c12 12132093 RPVDCGKAPDIYQH-NRFANRHFSA-N 497.599 4.630 0 50 JJAA Cc1cc(C)n(CCC(=O)NCc2nnc(SCc3ccccc3Cl)n2Cc2ccccc2)n1 14978300 KLSFPCQDYVZNSE-UHFFFAOYSA-N 495.052 4.792 0 50 JJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1/C=C\c1ccccc1 19800753 BGNVYAKVFDVYOX-BJGQNZLSSA-N 499.419 4.770 0 50 JJAA CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)N2CCCCC2)cc1 229979679 AVOZMDVRFMJZOA-OUIFVKKZSA-N 496.401 4.916 0 50 JJAA Cc1ccc(CNC(=O)C2CCN(C(=O)N[C@H]3CCCC[C@H]3Cc3ccccc3)CC2)cc1F 1875342479 UBJIYYFPWHGNTL-AHWVRZQESA-N 465.613 4.973 0 50 JJAA CO[C@@H]1C[C@@H]2CN(C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc3C)Cc3cccnc3N2C1 1875350172 DJYSQQXBSMLHBY-DHIUTWEWSA-N 486.576 4.675 0 50 JJAA COc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 980287 GLPJQGWFIFRHGR-SFHVURJKSA-N 470.616 4.781 0 50 JJAA COc1cccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(Br)cc3)C2=O)c1 1013606 XVKBKKVJZSVDLP-ATVHPVEESA-N 461.337 4.523 0 50 JJAA CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 1113508 IGUQNEVKVDCPPS-UHFFFAOYSA-N 460.555 4.678 0 50 JJAA COc1cc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc(OC)c1OC 1115815 QMEGFFJCBIBPCE-UHFFFAOYSA-N 481.208 4.588 0 50 JJAA Cc1ccccc1N1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O 1211133 ZKFXBSDCLSONKO-UHFFFAOYSA-N 461.271 4.727 0 50 JJAA COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2192088 WLORRNDRJMHILK-INIZCTEOSA-N 470.753 4.512 0 50 JJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1 2932271 ZVAWTVAEAMYOLX-UHFFFAOYSA-N 489.062 4.969 0 50 JJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccn2)n2nc(SCc3ccccc3)nc2N1 8591580 VZUYIOJNBCRLGV-JOCHJYFZSA-N 454.559 4.893 0 50 JJAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 9130345 SJYAHBZSMSHSIC-WFASDCNBSA-N 471.233 4.857 0 50 JJAA COc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4csc(C)n4)O3)CC2)c2ccccc12 11814045 UAIJCVLPZPQSMY-FQEVSTJZSA-N 465.619 4.557 0 50 JJAA Cc1cc(=O)c(C(=O)N2CCC[C@H](c3ccccc3)CC2)c(CCc2ccccc2)n1CCN(C)C 12160375 KGPVXGYAZRFCIA-MHZLTWQESA-N 485.672 4.913 0 50 JJAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3cc(F)ccc3F)CC2)n(C)n1 12197114 DIFSYAOYBCTFNH-RUZDIDTESA-N 466.576 4.602 0 50 JJAA CSc1ccc(C[C@]2(CCC(=O)NCc3c[nH]nc3-c3ccc(Cl)cc3)CCC(=O)N2)cc1 12240286 PFDPWXJCSQDIKU-VWLOTQADSA-N 483.037 4.740 0 50 JJAA C[C@@H](CN1CCCCC1)NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12 12383488 HZSSVFWHQZPVCS-INIZCTEOSA-N 453.384 4.664 0 50 JJAA O=C1O[C@@H]2C=CC(Br)=C[C@@H]2C=C1C(=O)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2 15686343 DQBJPQJPOVXEGN-WONHAXNMSA-N 494.410 4.829 0 50 JJAA Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 20616204 YMDPOJXJZCJNDW-UHFFFAOYSA-N 473.495 4.847 0 50 JJAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 52508224 IOLBCFZNMMGGCA-KSFYIVLOSA-N 466.534 4.583 0 50 JJAA Cc1cc(=O)oc2cc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)c(Cl)cc12 225420241 GOWOSOWXNODCBF-GDQCPBPISA-N 483.008 4.555 0 50 JJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239287346 CQJVFCAFXXTFRG-KPARWEMLSA-N 453.325 4.803 0 50 JJAA COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@@H](C)Oc1cc(C)cc3oc(=O)c4c(c13)CCC4)CC2 888105556 QFTOSEWGBZXQSJ-IAGOWNOFSA-N 477.557 4.521 0 50 JJAA COc1ccc([C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccc3cccnc3c2O)cc1 1848442640 CTZXHDSCMPJIOH-XMMPIXPASA-N 486.568 4.847 0 50 JJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 710682 BEQTXAKGLREIMY-UHFFFAOYSA-N 451.519 4.592 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)N(CC)CC)nc3sc4c(c3c2=O)CCCC4)cc1 1088273 AOXXOLNIFCEWBS-UHFFFAOYSA-N 471.648 4.685 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1OC 1141754 USXBAJRSHPZBNU-UHFFFAOYSA-N 494.491 4.557 0 50 JJAA O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc(Br)cc1 2431833 YPQHHWSKZPVKLT-UHFFFAOYSA-N 466.364 4.823 0 50 JJAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 2841702 YQJDSNZRCHKQTO-UHFFFAOYSA-N 480.819 4.929 0 50 JJAA Cc1c(C(=O)N2CCCC[C@H]2c2cccnc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 11912643 YUMQYMCNYNWCJS-VWLOTQADSA-N 464.573 4.889 0 50 JJAA Cc1cccc(C(=O)NCc2nc(NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)n1 12035621 BLVJWDJTALBCDB-UHFFFAOYSA-N 451.452 4.894 0 50 JJAA O=C1CC[C@H](N2CCC(Cc3ccccc3)CC2)CCN1Cc1cc2c(cc1Cl)OCO2 12097313 XSXXLMKWSALFQK-QFIPXVFZSA-N 454.998 4.905 0 50 JJAA C[C@@H](CN1CCCCC1)NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 12383490 YCFSCTSMWHIZHJ-INIZCTEOSA-N 453.384 4.664 0 50 JJAA CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cccc3ncccc13)CC2 14531986 KSTCPDLXEOTRNH-UHFFFAOYSA-N 464.569 4.817 0 50 JJAA CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2cccs2)[C@@H]3OC)c1C 14884208 MHUZBNWEOYMVJU-SXOMAYOGSA-N 492.689 4.544 0 50 JJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cc(-n2cnnc2)ccc1Cl 16284400 SCERWKSMYJMXED-UHFFFAOYSA-N 464.316 4.869 0 50 JJAA COc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)CC1 20274907 ZKJLINPYUYFMNI-UHFFFAOYSA-N 458.949 4.921 0 50 JJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 39959670 OMYAREFNADKJCT-QFIPXVFZSA-N 453.633 4.877 0 50 JJAA Cc1cc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1 95511654 KVCZRMQMSZEQBG-UHFFFAOYSA-N 450.586 4.889 0 50 JJAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 169618832 XQWZRJUKGZLZJA-GYHMKYFYSA-N 487.981 4.840 0 50 JJAA CC(C)[C@@H](CS(=O)(=O)c1ccccc1)[C@@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1 169833237 XTCLNUHSNHIFAM-FGZHOGPDSA-N 452.714 4.913 0 50 JJAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(C)c1Cl 239275144 BGCCQMNSQFNALW-AKGHTDQDSA-N 475.972 4.527 0 50 JJAA C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 241846599 SMDIPYIOICYMJU-YADARESESA-N 490.387 4.716 0 50 JJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)c2C(=O)OC)cc1 245226380 UNIZUYUXBSQIRU-QGZVKYPTSA-N 453.560 4.924 0 50 JJAA O=C(NC1CC2(CCN(C(=O)c3ncc(F)c4ccccc34)CC2)C1)c1coc(C(F)F)c1 1875327216 PGNWQUOHYONBOI-UHFFFAOYSA-N 457.452 4.719 0 50 JJAA Cc1c(C(=O)N[C@@H]2C[C@@H]3CN(C(=O)c4cccc(Cl)c4Cl)C[C@H]32)c2ccccc2n1C 1875327226 PXVUOYYYBZMTSA-LSBZLQRGSA-N 456.373 4.684 0 50 JJAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2cccc3nonc23)c1 1875358617 CFZDXVUTNYKMNQ-UHFFFAOYSA-N 464.547 4.882 0 50 JJAA CCO[C@@H](c1nc(-c2ncccc2OC(C)C)nn1-c1cc(F)c(F)cc1OC)C1CCOCC1 2325840259 VOTPXCNXNJHTTK-HSZRJFAPSA-N 488.535 4.908 0 50 JJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc([C@H](C)O)c4)c3N2)cc1OC 866087 GXYUYUIGJVFVCE-LTBCBRHQSA-N 490.482 4.866 0 50 JJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(F)cc1 1137314 SWICXTKXLGMGPJ-QHCPKHFHSA-N 454.295 4.596 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 1141481 XBCVMCKOCOVYJP-UHFFFAOYSA-N 452.576 4.845 0 50 JJAA COc1ccc(C(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)cc1 2868326 JAPYMEPRAYVGJE-UHFFFAOYSA-N 458.337 4.974 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 2982436 ALRNZVAJPFQJJX-UHFFFAOYSA-N 493.412 4.822 0 50 JJAA COc1ccc2[nH]cc(CCN3C(=S)N(c4ccccc4)C(=O)[C@@H]3CC(=O)Nc3ccccc3)c2c1 9482185 FOEKGCCMDADLAL-VWLOTQADSA-N 498.608 4.750 0 50 JJAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)/C=C/c3cccc(Cl)c3)O2)CC1 12028151 MAPDXNCRGFKXBU-JJNABOQBSA-N 454.998 4.692 0 50 JJAA Cc1cc(=O)c(C(=O)N(C)CCO)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1cccs1)C2 12455660 SHNNIOGKLIOUDA-FQEVSTJZSA-N 494.560 4.680 0 50 JJAA COc1cc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)ccc1OC(F)F 13959830 CIHRSSGJRNSMGT-GWEVUABKSA-N 497.340 4.585 0 50 JJAA COc1cccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1 14968736 YMQNNGUKUUSAEM-VWLOTQADSA-N 478.662 4.986 0 50 JJAA CCOCCCN[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 14987908 AGGMUCWKTZGRSI-KRWDZBQOSA-N 453.633 4.595 0 50 JJAA COCc1c(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)cnn1-c1nccc(-c2cc(C)sc2C)n1 14991981 HIEAPBMGEOFXEW-VCWRXUFXSA-N 477.634 4.805 0 50 JJAA O=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccc(F)c(F)c1 20435949 QWLHXPOSYKMTST-UHFFFAOYSA-N 452.697 4.971 0 50 JJAA Cc1ccc(C)c2c1CC[C@]13C=C[C@]21[C@H]1C=C[C@H]3n2c(=O)n([C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331465 HFTJRLQENRWGBS-XWGBZYNBSA-N 469.629 4.922 0 50 JJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccc4ccccc34)C[C@@H]2CCC(=O)O)CC1 299775222 HLBRFKJOOSPJMA-AHKZPQOWSA-N 487.644 4.726 0 50 JJAA COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(C[C@H]1CCCN2CCCC[C@H]12)C3 334160330 BDSJHIMDFHDIKI-NTKDMRAZSA-N 460.574 4.885 0 50 JJAA O=C(C[C@H](CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1 888104532 ALLWMXOVZNELSK-VHSZZVNMSA-N 467.009 4.623 0 50 JJAA Cc1cc2cc[nH]c2cc1NC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288372 YOBFXTDTGHXBBI-QGZVFWFLSA-N 452.522 4.590 0 50 JJAA COc1ccc2[nH]c(NC(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)cc2c1 1875306536 JSTWJXIJUMXBEV-UHFFFAOYSA-N 461.543 4.570 0 50 JJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3n2Cc2ccccc2F)nc1 1875324972 POUBQOOPGCFWSU-UHFFFAOYSA-N 480.565 4.553 0 50 JJAA CCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 654330 ZKWSBVPBZLJUEL-HSZRJFAPSA-N 461.415 4.721 0 50 JJAA COc1cc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc(OC)c1OC 786985 XLOVSIYEVKEAIU-UHFFFAOYSA-N 461.543 4.935 0 50 JJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)sc2c1CC[C@H](C)C2 951872 QNEHESUMILNBIF-KBPBESRZSA-N 499.658 4.585 0 50 JJAA COc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1127826 CRRHFPRWLMYPSO-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA Cc1ccc(-c2csc3nc(SCC(=O)NC[C@H]4CCCO4)n(-c4ccccc4)c(=O)c23)cc1 1128523 PHQAFMMXAQZJPR-HXUWFJFHSA-N 491.638 4.810 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O)c1ccc(F)cc1 1155341 ZFVHLXHWJZMZIO-UHFFFAOYSA-N 453.425 4.819 0 50 JJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1cccc(I)c1 1190447 BHMYLSVBHKKRJK-LAUBAEHRSA-N 460.315 4.560 0 50 JJAA CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2988467 LBXVQZUZVHXCBP-MOSHPQCFSA-N 483.929 4.851 0 50 JJAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(C(=O)c1cc(C)ccc1C)CC2 12185805 MIXMMJJOJDLGKJ-WDYNHAJCSA-N 482.624 4.906 0 50 JJAA COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C(=O)c2ccco2)cc1 19740555 ZUMYXCCGMPJPKL-UHFFFAOYSA-N 489.547 4.779 0 50 JJAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c(C)c1C 20293935 LZVCKZHKZLQWKU-UHFFFAOYSA-N 473.467 4.970 0 50 JJAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(F)c1F)C3 20774170 XZQDNSHAQCXUPW-SFHVURJKSA-N 481.568 4.635 0 50 JJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1cccc(F)c1F)CC3 20777157 QXCQQSAGWIIUNZ-GOSISDBHSA-N 463.553 4.723 0 50 JJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(F)cc3)c(N3CCCC3)nc2c1 39515997 QHOOXTBURPNKRZ-XMMPIXPASA-N 463.553 4.804 0 50 JJAA FC(F)Oc1ccc([C@@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)cc1 100708301 PRZHXAHNJKFHRP-INIZCTEOSA-N 466.229 4.540 0 50 JJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc3nccnc3c2)cc1OC 263585928 NXWVXTDMHFGVPE-MRXNPFEDSA-N 496.475 4.567 0 50 JJAA biogenic COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(OC)cc2OC)cc1 843551 NVOFCQQDDIVHLH-UIOOFZCWSA-N 468.513 4.517 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(Cl)cc2)cc1 1140568 HMTJBAWAHQUHBF-UHFFFAOYSA-N 483.348 4.975 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)OC(C)C)nc3sc4c(c3c2=O)CCCC4)cc1 2260307 RMAVTRRTBALWNP-UHFFFAOYSA-N 458.605 4.768 0 50 JJAA O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cc(Br)cs1 2730778 IWQFXCWDAOMKAY-UHFFFAOYSA-N 457.147 4.758 0 50 JJAA O=C(CSc1nnc(SCC(=O)Nc2ccc(F)c(F)c2)s1)Nc1ccc(F)c(F)c1 2806767 MDJJSTHOCNANPM-UHFFFAOYSA-N 488.513 4.556 0 50 JJAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccc(Cl)c(C)c3n2)cc1 2868168 RFFXUTLGIFJNTK-UHFFFAOYSA-N 457.965 4.924 0 50 JJAA CC(C)C(NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C(C)C 2985745 WAGOTVASHJBQPQ-UHFFFAOYSA-N 457.423 4.986 0 50 JJAA Cc1ncsc1CCC(=O)NCc1nc(-c2ccccc2NC(=O)c2ccccc2)oc1C 12157134 RUDVHDSYEHBXKZ-UHFFFAOYSA-N 460.559 4.916 0 50 JJAA C[C@@H](CNS(=O)(=O)c1cccc2cccnc12)Oc1cccc(CN(C)Cc2ccsc2)c1 12281419 KWPGROOJRGOTSE-IBGZPJMESA-N 481.643 4.674 0 50 JJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3cc(F)ccc3F)cnc2n1C 14741032 QCAWFVMFKWYUQQ-UHFFFAOYSA-N 478.499 4.822 0 50 JJAA Cc1cc(C)n(-c2cccc(C(=O)N3CCC(n4c(C5CCC5)nc5cccnc54)CC3)c2)n1 14986535 ZRTILWRKWRGHIA-UHFFFAOYSA-N 454.578 4.979 0 50 JJAA Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc(Br)c3ccccc23)CC1 231428964 IYDBMTIPTHBVII-UHFFFAOYSA-N 459.409 4.730 0 50 JJAA COc1ccc2occ([C@H]3CC(=O)Oc4ccc(C(=O)c5ccc(Cl)cc5)c(O)c43)c(=O)c2c1 263585059 DQNJMSXFGSMEPP-QGZVFWFLSA-N 476.868 4.833 0 50 JJAA biogenic Cc1c(C(=O)N[C@H](c2ccco2)C(F)(F)F)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 299787156 VJHNKGUNJULRIM-OAQYLSRUSA-N 467.451 4.753 0 50 JJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC[C@@H](c5nc(-c6ccc(F)cc6)no5)C4)c3)cc21 475232443 MRVXKOMBOMVQSM-LJQANCHMSA-N 498.518 4.550 0 50 JJAA CCCCNC(=O)[C@H](C(C)C)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CCCC 888088893 WGWPYRMDJSLSAD-SANMLTNESA-N 490.652 4.993 0 50 JJAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1OC 881597 SPVXTOQRPIIRSK-UHFFFAOYSA-N 469.950 4.736 0 50 JJAA COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1I 1140986 ZHSYPFYIXRPBBN-UHFFFAOYSA-N 472.282 4.804 0 50 JJAA COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 1157104 IOOLHZBIBLKGOH-UHFFFAOYSA-N 479.385 4.832 0 50 JJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1 1167124 ITYBLDJWXSFUNN-UHFFFAOYSA-N 489.424 4.769 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(SC)cc2)cc1 1178978 VYGGLAGXZWVUMZ-UHFFFAOYSA-N 486.615 4.650 0 50 JJAA COc1cc(S(=O)(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)c(OC)cc1Cl 1429988 PMFULOVTAIYJLE-UHFFFAOYSA-N 457.939 4.781 0 50 JJAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3cccs3)CC2)N(C)C(=O)CCSC)c1 11909630 AIIHQCSAVHALBJ-HBRDYDSTSA-N 486.703 4.831 0 50 JJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc4ccccc34)cnc2n1C[C@H]1CCCO1 14530877 GUWHMTCZLWPNHZ-OAQYLSRUSA-N 472.545 4.726 0 50 JJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCCC3)cnc2n1CCCc1ccccc1 14743972 LQPVDYOSRHTSPZ-HXUWFJFHSA-N 490.604 4.785 0 50 JJAA Cc1nn(C)cc1CN1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 15004159 AISOQTSCWUYDEQ-LJAQVGFWSA-N 453.586 4.989 0 50 JJAA COc1ccc(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 19833008 RFICHUUIONSZKY-OAHLLOKOSA-N 499.563 4.838 0 50 JJAA CCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1ccccc1Cl 19954211 UVNUMQHFSPYFSH-SQHAQQRYSA-N 478.036 4.788 0 50 JJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=N1 33541291 QKILDJDCPCFCQN-KFVRLDSISA-N 493.437 4.555 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101319599 RPYLVDPUFAOQFX-RROVZYSISA-N 488.893 4.716 0 50 JJAA Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@H](c3ccccc3)c3nc4ccccc4n3C)c12 302999524 NZWJCCORVWHPGC-XMMPIXPASA-N 450.546 4.560 0 50 JJAA O=C(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)N1CCC(c2cn[nH]c2)CC1 1875334134 AAYXDSMALIOPQB-UHFFFAOYSA-N 479.389 4.537 0 50 JJAA Fc1ccc([C@H]2CN(c3nc(Sc4ccccn4)nc(Sc4ccccn4)n3)CCO2)cc1 1875391204 YLKJZLULXCWBNG-GOSISDBHSA-N 478.578 4.681 0 50 JJAA COc1ccc2c(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3F)ccnc2c1 2325875075 FPUURLMWAWKCRX-UHFFFAOYSA-N 459.433 4.616 0 50 JJAA CC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1CCc1ccccc1 636435 RDRQDARFVNLKFP-UHFFFAOYSA-N 484.581 4.927 0 50 JJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc(C)cc1 1096449 FOGMTDWVYUTELS-UHFFFAOYSA-N 480.920 4.769 0 50 JJAA O=C(c1cccc(S(=O)(=O)Nc2cccc(Br)c2)c1)N1CCCc2ccccc21 1116193 ZUBDYVBNBKUWNH-UHFFFAOYSA-N 471.376 4.843 0 50 JJAA CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2F)n1C 1117237 NQGYBUYOYGYENI-LJQANCHMSA-N 490.004 4.856 0 50 JJAA Cc1ccnc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1 1184222 WATRZMUEPYOLSX-UHFFFAOYSA-N 454.559 4.656 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1203257 PMFSLJGIWIOVBY-UHFFFAOYSA-N 465.358 4.836 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1205095 PPJBUYPMQVPCAG-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccccc1C(=O)c1ccccc1 2544893 KHKFVDFEGYPOFP-UHFFFAOYSA-N 452.297 4.573 0 50 JJAA CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 2840519 MWOYWVUBJCVGHV-OAHLLOKOSA-N 472.014 4.561 0 50 JJAA COCCCNc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 2866630 MWMZQPIHSCHEPW-UHFFFAOYSA-N 465.369 4.694 0 50 JJAA C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 2883055 ABSBHKFQJKFWLY-JTQLQIEISA-N 455.285 4.805 0 50 JJAA O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccc(Cl)cc1 9295679 GZQYULKMTGOCHY-NVNXTCNLSA-N 471.703 4.887 0 50 JJAA O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12150394 KFIHINHGJOITFP-BKMJKUGQSA-N 478.552 4.752 0 50 JJAA COCCC(=O)Nc1cc(C(=O)N(C)[C@H](C)c2nc(C)cs2)cc2nc(-c3ccccc3)n(C)c12 12152574 IAFNNWUIKNKCEP-QGZVFWFLSA-N 491.617 4.813 0 50 JJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12 12383215 BWPWEBDBEVUZJT-UQXVNGHOSA-N 463.455 4.637 0 50 JJAA CN1CCC(C(=O)N2CCCC[C@@H]2CCOc2ccc(CN(C)Cc3cccs3)cc2)CC1 14884232 YHIOCUXMQVOUBK-XMMPIXPASA-N 469.695 4.872 0 50 JJAA CCCCCn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21 100498502 AXZBWYOYUVFNDG-UHFFFAOYSA-N 476.314 4.754 0 50 JJAA COc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)c(Cl)c1 239310225 IGDLZOWSMBRSLB-MHXYDWPASA-N 497.378 4.659 0 50 JJAA COc1cc(/C=C2/N=C(c3ccc(Oc4ccccc4)cc3)OC2=O)cc(OC(C)=O)c1OC(C)=O 912754007 FDCHMOFTFBLXPC-LPYMAVHISA-N 487.464 4.683 0 50 JJAA O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc(C2CC2)nn1-c1ccccc1 1775972006 RUTSOGLLOUPYOQ-XMMPIXPASA-N 476.580 4.919 0 50 JJAA NC(=O)c1cccc(CN(Cc2ccccc2)C[C@H](O)Cn2c3ccccc3c3ccccc32)c1 2325861153 HJLMEPSGSQJKJW-VWLOTQADSA-N 463.581 4.957 0 50 JJAA Cn1cc(NC(=O)Cc2csc(-c3ccc(Br)s3)n2)c(-c2ccncc2)n1 2325862115 JRVKWZISKGENBX-UHFFFAOYSA-N 460.382 4.611 0 50 JJAA CSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccc(Br)cc1-2 1168881 AWFAFBONCFUMSV-SFHVURJKSA-N 497.378 4.726 0 50 JJAA CCOc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 2060861 IGBAWUISDSWMQX-UHFFFAOYSA-N 478.680 4.799 0 50 JJAA Fc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nc5c6ccccc6ncn5n4)cc3N2)cc1 2806956 DDJCOXZOAACNBJ-FUHWJXTLSA-N 453.403 4.940 0 50 JJAA COc1cc2c(c(OCc3ccccc3)c1OC)CCN(C)[C@H]2Cc1ccc(OC(C)=O)cc1 4566004 OETZPYPBIYXPFK-VWLOTQADSA-N 461.558 4.980 0 50 JJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(c2ccc(Cl)cc2)CC1 9303186 BIHQUWHRCSYOLC-QFBILLFUSA-N 479.890 4.752 0 50 JJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2sc(C)nc2C)O3)c1 12041468 XAIOLTLEVJFIDR-KRWDZBQOSA-N 458.967 4.831 0 50 JJAA C[C@H](Cc1ccsc1)NC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1 12042502 ZDNREWAUCOTMKO-DGCLKSJQSA-N 491.997 4.742 0 50 JJAA O=C(c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1)N1CCN(Cc2cccs2)CC1 13644714 SCLZAOKSQXBBIT-UHFFFAOYSA-N 472.401 4.723 0 50 JJAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(C[C@H](C)CCC=C(C)C)CC2 14541059 FYHUBJUCECRWLD-HSZRJFAPSA-N 485.669 4.713 0 50 JJAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14748398 PITQXCAZEAVLHJ-UHFFFAOYSA-N 491.661 4.579 0 50 JJAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CCC3)c(N3CCOCC3)nc2c1 14991032 MQUHKRSISHLJEV-UHFFFAOYSA-N 477.580 4.591 0 50 JJAA CCOc1cccc(-c2cc(C(=O)N[C@H](C)C(OC)OC)c3cc(Br)ccc3n2)c1 20189855 CQLKLSANTKWSGK-CQSZACIVSA-N 473.367 4.800 0 50 JJAA CN1CCN(C(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 55481630 MCXIHFRUBVSVDF-KRWDZBQOSA-N 457.615 4.678 0 50 JJAA CCCCCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216120420 PDNWWQLAJGCVFN-NDHFTHCPSA-N 455.980 4.555 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCO2 253414816 YSCUQLFHUXTMCU-OAHLLOKOSA-N 492.867 4.997 0 50 JJAA biogenic COc1ccc(OC)c(-c2cc3ccc4c(c3oc2=O)CN(C[C@H]2CCCN3CCCC[C@@H]23)CO4)c1 334161017 RFHPIVVDFZNQKA-NLFFAJNJSA-N 490.600 4.894 0 50 JJAA O=C(Nc1nc2ccccc2n1CCCn1ccnc1)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 485321792 QPCYBASWSFUCEM-VWLOTQADSA-N 496.537 4.716 0 50 JJAA COc1cc(-c2nc(-c3cc(C)n(-c4cccnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526346 BYSBVDCVEDNPOC-UHFFFAOYSA-N 484.512 4.895 0 50 JJAA O=C(N=c1nc(Cc2ccc(F)cc2)[nH]o1)N[C@@H](CC1CC1)c1cc(F)cc(Br)c1 1875335071 RIEUHBCADJGRJY-SFHVURJKSA-N 477.309 4.786 0 50 JJAA CCOC1CC(CNc2cc(C3CC3)nc3c(Br)cccc23)(N2CCOCC2)C1 1875341703 DFYXMJPVSSKXBS-UHFFFAOYSA-N 460.416 4.557 0 50 JJAA CC(C)(C)OC(=O)N1CCOc2ccc(NCc3ccc(OCCN4CCCC4)cc3)cc2C1 2325776791 ZTDZPXIKNZBWSI-UHFFFAOYSA-N 467.610 4.903 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2)cc1 1161027 VWCWJPNUNWXYPR-UHFFFAOYSA-N 452.576 4.648 0 50 JJAA CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(I)c1O 1172849 GRHOICVRTLOQRB-GDNBJRDFSA-N 467.284 4.636 0 50 JJAA O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2564722 TVBAVBWXRDHONF-QFIPXVFZSA-N 466.331 4.984 0 50 JJAA in-vitro COC(=O)c1sc2ncn3nc(COc4ccc5cc(Br)ccc5c4)nc3c2c1C 2798736 QPYXJXNTBBPEFN-UHFFFAOYSA-N 483.347 4.929 0 50 JJAA Cc1ccccc1NC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc2c1CC[C@@H](C(C)(C)C)C2 22478385 VDJZSUXGFDTWFU-LJQANCHMSA-N 482.694 4.646 0 50 JJAA COc1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)c(Cl)c1OC 55166762 SLXKJUXORDUISY-UHFFFAOYSA-N 456.892 4.611 0 50 JJAA C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 242339377 ZHHVOGJJXRUJMB-KXBFYZLASA-N 450.457 4.911 0 50 JJAA COCCn1ccc2c(OCC(=O)N[C@@H]3CCCc4c3[nH]c3c(Cl)cccc43)cccc21 263587609 IXKFWXKEONYTSI-HXUWFJFHSA-N 451.954 4.995 0 50 JJAA COc1cccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3S(C)(=O)=O)c(Cl)nc12 328597487 HWDDMCOVTNMYJI-KRWDZBQOSA-N 494.798 4.770 0 50 JJAA O=C(NCc1ccccc1)[C@H](N=c1ccn(-c2ccc(Br)cc2)[nH]1)c1ccccc1 1875317668 HJRMNRAQAJVNCE-HSZRJFAPSA-N 461.363 4.526 0 50 JJAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@@H]3c2ccc(C)cc2)cc1 635974 XHDIOXHEBSSYBQ-IZZNHLLZSA-N 452.514 4.816 0 50 JJAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3N2)cc1 714932 VXAVQJDQPAVANR-FGZHOGPDSA-N 487.501 4.953 0 50 JJAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccc(Oc2ccccc2)cc1 833406 HRQUYECOXSPKCK-UHFFFAOYSA-N 475.364 4.646 0 50 JJAA Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1 2781351 YXTXNVQGHSDMFK-JTQLQIEISA-N 498.294 4.752 0 50 JJAA C[C@H](NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 2986480 MGFOFUBUWRLLBV-SFHVURJKSA-N 487.419 4.517 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cc(C)cc(C)c2)cc1OC 14166394 AFKJRXMNLCSVPV-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3c(C)noc3C)CC2)N(C)C(=O)c2ccsc2)c1 14882440 GCRLZHWMARQYGE-VWLOTQADSA-N 495.645 4.526 0 50 JJAA CCOC(=O)c1c(NC(=S)N2CCN(c3cccc(O)c3)CC2)sc2c1CCCCCC2 20168471 FHIXLEWUEXKIAU-UHFFFAOYSA-N 473.664 4.808 0 50 JJAA Cc1ccc(CCC(=O)N2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)cc1 20869514 GXCOIJGRQOPBJW-GGAORHGYSA-N 458.524 4.986 0 50 JJAA O=C1[C@H]2[C@@H](c3cccc(O)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 136596607 LTZLHLVQLXADCU-PWRODBHTSA-N 455.297 4.750 0 50 JJAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc1O 253470789 DRGPCEPPYZOIQG-NRFANRHFSA-N 498.535 4.575 0 50 JJAA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253500181 YJFXDKLHILLZEN-WESOVJDJSA-N 488.621 4.513 0 50 JJAA biogenic CCN(C(=O)COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1nc2ccccc2s1 742442481 MOJXPBDCTULEGC-JOCHJYFZSA-N 486.549 4.960 0 50 JJAA Cc1nn(Cc2ccccc2)c2ncc(NC(=O)c3sccc3NC(=O)c3ccncc3)cc12 2325722327 YLJCHQBHYDVCHR-UHFFFAOYSA-N 468.542 4.749 0 50 JJAA FC(F)(F)c1nn(Cc2nnc(S)n2-c2cnn(Cc3ccccc3)c2)c(C2CC2)c1Cl 2809442 XDUGGBURXSENPQ-UHFFFAOYSA-N 479.919 4.595 0 50 JJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccccc1I 2970650 FNZWEOHTNIYIKK-UHFFFAOYSA-N 454.271 4.586 0 50 JJAA CCCCc1n[nH]c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1 6359894 NASYULIPHYBKBI-UHFFFAOYSA-N 452.403 4.764 0 50 JJAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 11996994 DQQSJLOEKQKCGF-HHHXNRCGSA-N 494.595 4.972 0 50 JJAA Cc1ccn(CCC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)n1 14882545 HZUPNZOYDROUQU-RUZDIDTESA-N 465.569 4.550 0 50 JJAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N(CC4CC4)C[C@H]4CCCO4)cc3)c2)c(C)c1 19536019 IXUXFXYWJXMYPW-RUZDIDTESA-N 472.589 4.773 0 50 JJAA COc1ccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1 139650103 UCTFHQIYDHXCOT-AZGAKELHSA-N 450.487 4.623 0 50 JJAA Cc1ccc(C(=O)N2CCC([C@@H]3C(=O)Nc4ccccc43)CC2)cc1NC(=O)c1ccccc1F 1322331841 DTECJRKMFMRBRG-VWLOTQADSA-N 471.532 4.975 0 50 JJAA O=C(N[C@@H]1CC[C@H]2CN(c3nc(Cl)ncc3C3CC3)C[C@@H]2C1)C1C2CC3CC(C2)CC1C3 1875337828 GXIYOHJGQYPAOD-XETNBAJISA-N 455.046 4.801 0 50 JJAA COc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)cc1 1170110 AEYWJORXZWWCCR-UHFFFAOYSA-N 489.391 4.600 0 50 JJAA Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@@H]2Sc2nnnn2-c2ccccc2)cc1 2836916 RDEMIKSRTSIIQS-RPBOFIJWSA-N 499.621 4.991 0 50 JJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cccc(Br)c2)cc1 2852978 SCUBDKFWRHSLOZ-UHFFFAOYSA-N 495.345 4.870 0 50 JJAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 2872020 NKEWWWOCRUFLEI-UHFFFAOYSA-N 453.593 4.834 0 50 JJAA CC[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 8868091 CZVUXNXEXYHPKC-QQHSFYSYSA-N 473.466 4.969 0 50 JJAA COc1ccccc1CCC(=O)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 11786897 FCBKJUQFZWQNGU-AREMUKBSSA-N 460.574 4.810 0 50 JJAA Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](C)Oc1cccc(CN(C)Cc2ccoc2)c1 11787792 LJRKAWHZUZVDRF-KRWDZBQOSA-N 462.999 4.619 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCCc3ccccc3)cnc2n1C[C@H]1CCCO1 14747123 BLDVEKZWYHMRTF-HSZRJFAPSA-N 498.583 4.909 0 50 JJAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4F)CC3)ccc2o1 14994860 JZCGBMZVIDRJPV-UHFFFAOYSA-N 497.567 4.923 0 50 JJAA COC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc(NC(=O)c2ccccc2)c1 15071457 YANQRLQYCOLYLK-UHFFFAOYSA-N 462.933 4.727 0 50 JJAA O=C(Cc1ccccc1)NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 20494943 CDSNNUCWDVKGQC-UHFFFAOYSA-N 478.477 4.741 0 50 JJAA O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)C1 116493923 CIEPYYOXNIKYGH-UXHICEINSA-N 477.540 4.526 0 50 JJAA CCCC[Sn](CCCC)(CCCC)c1cnc(S(C)(=O)=O)s1 169822371 NEDLDRSZDVPCNN-UHFFFAOYSA-N 452.274 4.603 0 50 JJAA Cc1coc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@@H]4CCCN5CCCC[C@H]45)c(C)c3cc12 253414799 YQPOGECOHAIZMA-WMZHIEFXSA-N 450.579 4.730 0 50 JJAA biogenic CC(=O)N(c1nc2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O)C1CCCCC1 1848442340 KZTMIAKKDJONKE-UHFFFAOYSA-N 460.578 4.646 0 50 JJAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=S)n(Cc5cccnc5)c4n3)c(O)c(C)c2oc1=O 1857526735 VPMHCVNYYQSFPU-UHFFFAOYSA-N 472.526 4.714 0 50 JJAA O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCC[C@@H](c2n[nH]c(-c3ccccc3)n2)C1 1875350836 BRAXNDLQIQVVAA-MRXNPFEDSA-N 479.997 4.669 0 50 JJAA O=C(C[C@H]1C=CCC1)Nc1ccccc1NC(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1 2325823460 UDGRNAVHBWNGEK-HNNXBMFYSA-N 467.982 4.821 0 50 JJAA Cc1cc(C(F)(F)F)cc(S(=O)(=O)NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1 2325861972 DTVAZEKADAIOKI-UHFFFAOYSA-N 471.460 4.743 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2cc(C)cc(C)c2)cc1OC 840702 WKNNHTSHARVYMA-UHFFFAOYSA-N 482.602 4.771 0 50 JJAA CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1117912 ZLDPKUTXLVXYDR-UHFFFAOYSA-N 459.420 4.755 0 50 JJAA O=C(CSc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1 1160215 LFWLGESZUANGCY-NRFANRHFSA-N 450.951 4.733 0 50 JJAA O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NC1CCCCCC1 8610923 RHBXENJUSCKAFM-UHFFFAOYSA-N 462.981 4.892 0 50 JJAA aggregator Cc1csc([C@@H](C)N(C)C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)n1 12130219 IWJAWYXRRSCCMS-OAHLLOKOSA-N 452.609 4.914 0 50 JJAA CCc1ccc(N2CCN(C[C@@H](O)COc3ccc4cc(Br)ccc4c3)CC2)cc1 12413363 LJJRBOYJNVHOSW-XMMPIXPASA-N 469.423 4.727 0 50 JJAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14543050 IKNOJPACILHCQP-UHFFFAOYSA-N 489.645 4.660 0 50 JJAA CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 20169076 DMUKEAQGWBHOJY-UHFFFAOYSA-N 458.543 4.842 0 50 JJAA Cc1ccccc1NC(=O)c1nc2ccccc2nc1CC(=O)C(=O)Nc1cccc(Cl)c1C 25574198 NACNZGQYFNRZHQ-UHFFFAOYSA-N 472.932 4.903 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238901107 KXBLFULCECQWAW-ZRBLBEILSA-N 493.357 4.817 0 50 JJAA CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)nnc2-c2cccnc2)cc1 239275165 BGJKWUAUWMREJC-NJNPRVFISA-N 465.623 4.761 0 50 JJAA C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)cc1 241707100 QMPIVAWCDLSJRJ-YZVOILCLSA-N 490.000 4.726 0 50 JJAA CC(=O)NC[C@H](C)CCc1nnc2c(c1C)[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@@H]1C2 248187818 INSJZTZMBXGLBZ-MMYGKFPVSA-N 465.682 4.827 0 50 JJAA CC(C)Cc1ccc2cc(C(=O)N[C@@H]3CCCN(c4ccc(OC(F)F)cc4)C3=O)[nH]c2c1 1875361197 PXUYHSWKGKMPJY-HXUWFJFHSA-N 455.505 4.893 0 50 JJAA O=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825577 PSMJLZPOAJAKJU-UHFFFAOYSA-N 476.256 4.503 0 50 JJAA COC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CC[C@H](C)C2 997655 BTTCSPXCOMRRKH-QMMMGPOBSA-N 494.333 4.584 0 50 JJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1F 1060022 KXILPWNJXJRMER-INIZCTEOSA-N 469.586 4.782 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(Cl)cc2)cc1 1166064 GFZQGKSVTIBEOF-UHFFFAOYSA-N 458.967 4.799 0 50 JJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(-c2cccs2)nn1-c1ccccc1 1188377 YCYAXUXUHPCRSB-UHFFFAOYSA-N 477.586 4.962 0 50 JJAA CCCCc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 2872141 RNSRCWAIIIVMNA-UHFFFAOYSA-N 453.402 4.505 0 50 JJAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)/C=C/c1ccccc1Cl)C2 11840660 FSNCSODIFBJQOY-CMDGGOBGSA-N 466.006 4.562 0 50 JJAA O=C(c1cccnc1)[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccc4[nH]ccc4c2)CCO3)C1 12078425 KSWQTPZSJONFPM-RUZDIDTESA-N 494.595 4.693 0 50 JJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCC(C(N)=O)CC2)C1 12381405 LFKROPMJXJGAIU-KRWDZBQOSA-N 485.625 4.628 0 50 JJAA CCOC(=O)c1c(NC(=O)c2cnn3c(-c4ccco4)ccnc23)sc2c1CC[C@H](CC)C2 13644367 XWJGAQJYTIKVFP-AWEZNQCLSA-N 464.547 4.995 0 50 JJAA CC(C)C[C@@]1(C2CCN(C(=O)c3cccc(Cl)c3)CC2)NC(=O)N(Cc2cccs2)C1=O 14882685 NSAFBYVBQRBPDU-DEOSSOPVSA-N 474.026 4.791 0 50 JJAA Cc1ccc([C@H](C)CCN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)o1 15006636 FCKUEOGLBRZELJ-QFQXNSOFSA-N 462.638 4.911 0 50 JJAA O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)NC1CCN(C(=O)c2ccccc2F)CC1 170636032 DIIPRODEMRZOGJ-UHFFFAOYSA-N 494.950 4.510 0 50 JJAA C[C@@H]1[C@@H](c2cccc(F)c2)OCCN1C(=O)c1csc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 1875309851 QKSSPZJTVPDKAZ-MMOPVJDHSA-N 489.613 4.999 0 50 JJAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)CC[C@@H]3[C@H](C)Nc4ccnn4[C@@H]3C)c2)c1 2325878649 WYVKTDMMCNPJIG-YCRNBWNJSA-N 460.582 4.923 0 50 JJAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)cc1Br 677697 OQKYOLSGZFKURJ-UHFFFAOYSA-N 459.296 4.954 0 50 JJAA COC(=O)c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1Cl 1106629 SONSKLWOVFWLFJ-UHFFFAOYSA-N 468.922 4.614 0 50 JJAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1 2478977 HOPARBLDZYOWQJ-VWLOTQADSA-N 464.359 4.807 0 50 JJAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cc(Cl)ccc1O 2882049 HNFSUNJCXKNKJW-UHFFFAOYSA-N 452.923 4.730 0 50 JJAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N(C)[C@H](C)c3cc(-c4ccccc4)[nH]n3)c2=O)CC1 11911696 WAYRAXYZWBJGQU-HXUWFJFHSA-N 489.620 4.525 0 50 JJAA Cc1noc(C)c1C(=O)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14878868 FADJNDQPSYOEPC-UHFFFAOYSA-N 475.589 4.507 0 50 JJAA Cc1cc(C)nc(-n2nc(C)cc2NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)n1 110585879 PVZDWJMRARDFGV-JOCHJYFZSA-N 488.979 4.741 0 50 JJAA Cc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)c(C)cc1Br 225542144 WXJQALKGMBJXDU-UHFFFAOYSA-N 457.821 4.539 0 50 JJAA O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 497664538 ZCJAJIOPCHLZCU-NRFANRHFSA-N 486.645 4.964 0 50 JJAA CC[C@@H](C)n1ncc2c(C(=O)Nc3ccc(Oc4ccccc4C(N)=O)nc3)cc(C3CC3)nc21 1875253902 CNUGYLKSOPJWNI-OAHLLOKOSA-N 470.533 4.818 0 50 JJAA C[C@@H](CNC(=O)[C@H]1CCCN(c2nc3ccccc3s2)C1)n1cc(-c2ccc3cnccc3c2)nn1 1875360423 ACJSJGGBKZHYOO-AVRDEDQJSA-N 497.628 4.697 0 50 JJAA CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(OC)c1OC)N(C(C)=O)c1ccccc1-2 683713 CEMZNUVJTTUMKS-OAQYLSRUSA-N 472.954 4.765 0 50 JJAA CCOc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1170018 KKWAUMUHDQGXIR-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA CCOC(=O)[C@@H](OC(=O)c1ccc(N2C(=O)c3c(C)nc4ccccc4c3C2=O)cc1)c1ccccc1 1865840 VRHSHIMMXJJDKY-VWLOTQADSA-N 494.503 4.805 0 50 JJAA CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 2835550 JRKUCRXHIHARAA-UHFFFAOYSA-N 475.703 4.925 0 50 JJAA Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 2866988 CBDZMKWVXHNQFM-UHFFFAOYSA-N 484.796 4.687 0 50 JJAA COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 3150579 AMFXERSTLIUCCZ-UHFFFAOYSA-N 485.363 4.945 0 50 JJAA O=C(COc1cccc2ccccc12)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 8667423 BIXXUWXXEXIGRP-UHFFFAOYSA-N 465.553 4.820 0 50 JJAA Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3C)cc(C(=O)O)c2)c1C 9095033 JLDYKTFWNDBCPT-UHFFFAOYSA-N 476.529 4.653 0 50 JJAA COCc1c(C(=O)N(C)[C@@H](C)c2nc(C)cs2)cnn1-c1nccc(-c2cc(C)sc2C)n1 11997667 ADNJVCIVHDBRTH-HNNXBMFYSA-N 482.635 4.752 0 50 JJAA Cc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)sc2ncnc(NCc3ccco3)c12 12450372 ICLCJQFUCGDBME-UHFFFAOYSA-N 482.993 4.982 0 50 JJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCCC(C)C)cnc2n1C[C@H]1CCCO1 14531118 MIGIPBPWPPEARQ-HXUWFJFHSA-N 464.566 4.712 0 50 JJAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 15069280 PVGPRTYXNBOZCN-UHFFFAOYSA-N 461.606 4.656 0 50 JJAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 15222091 DUAMYVRJJLPKCJ-QHCPKHFHSA-N 499.032 4.953 0 50 JJAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1Cl 15656608 XNZMGEXRCWBUQX-UHFFFAOYSA-N 458.967 4.541 0 50 JJAA CCCCOC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)NCCc2ccccc2)cc1 16192997 NSLDGYBULMQKJV-UHFFFAOYSA-N 474.557 4.634 0 50 JJAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)C(=O)N[C@@H](C)c1ccccc1 229993856 KEUMULMMPBHKFK-JENIJYKNSA-N 497.686 4.874 0 50 JJAA C[C@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 252694379 JVVQEBDBIRUGIE-BQFCYCMXSA-N 483.948 4.888 0 50 JJAA biogenic CCOc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OCC 263617751 PLICNRCXMYUJDT-GOSISDBHSA-N 467.522 4.529 0 50 JJAA COC(=O)Cc1ccccc1C[C@@H](C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1 958719687 ZVPUCBCWASYYAI-OAQYLSRUSA-N 487.474 4.894 0 50 JJAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(I)cc1 1875324605 FOCOSPWICFBVIM-UHFFFAOYSA-N 459.349 4.788 0 50 JJAA COc1ccc(Br)cc1[C@@H]1CCCN1C(=O)N=c1cc[nH]cc1-c1ccncc1 1875339290 ZLGMCNGUBFCDST-FQEVSTJZSA-N 453.340 4.706 0 50 JJAA CCc1ccc([C@H](CO)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1 2325861106 FWVFMYCECAQPCD-NDEPHWFRSA-N 477.568 4.567 0 50 JJAA CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](CC(=O)O)c1ccc(OC)cc1OC 2325877368 PSFWFDAUUWDRHK-DNVCBOLYSA-N 453.457 4.624 0 50 JJAA O=C(COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccc(F)cc1 991869 XDMRXJMAFNDSOK-UHFFFAOYSA-N 456.267 4.880 0 50 JJAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1 1072934 AWUOFNGYJDBYQJ-UHFFFAOYSA-N 487.021 4.635 0 50 JJAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)cc1 1123021 VZOYWTUNRZBHTJ-HNNXBMFYSA-N 467.547 4.845 0 50 JJAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1cccc(NC(=O)C(C)C)c1 1148557 SCJCMESBVKMBLF-JXMROGBWSA-N 476.396 4.579 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c(OC)c1 2883285 GIEKMBRSGRZMSW-UHFFFAOYSA-N 461.927 4.802 0 50 JJAA COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 9720740 UYDVPADPTQBWPW-UHFFFAOYSA-N 493.412 4.509 0 50 JJAA C/C=C(\C)CNc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14539969 BZVKMNOEBWWDMT-FZSIALSZSA-N 459.550 4.883 0 50 JJAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccc(-c4ccccc4)cc2)CC3)c1 14992502 SUOLYEGGMFNHSH-NRFANRHFSA-N 481.600 4.503 0 50 JJAA CC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@H](c5ccccc5)CC4)cc3c2)CC1 14997580 CINQUWWPMILNDX-QFIPXVFZSA-N 460.574 4.673 0 50 JJAA CCc1c(C)sc2[nH]c(=S)n(NC(=O)COc3ccc(Br)cc3Cl)c(=O)c12 20191574 SJWNCNXSYRWFQS-UHFFFAOYSA-N 488.816 4.556 0 50 JJAA CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)nnc1C(C)C 20568503 PKIXLSIKRBHLEA-AWEZNQCLSA-N 464.657 4.905 0 50 JJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@H]1c1cccc(I)c1 22023063 MRKTWTWHVFELHQ-WIYYLYMNSA-N 460.315 4.560 0 50 JJAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)N1c2ccccc2C[C@H]1C 252444270 IJYICYVACVMLFS-SOLBZPMBSA-N 495.670 4.584 0 50 JJAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@@H]1CCCN(CCc2ccccc2)C1 299766529 JMOBASJMPCGTLB-XYFQYJLHSA-N 497.683 4.882 0 50 JJAA COC(=O)C[C@H](c1cccc(Cl)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415661 VYDBJNZKILFCGX-WXTAPIANSA-N 497.931 4.677 0 50 JJAA biogenic COc1ccc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccc3cccnc3c2O)cc1 1848442639 CTZXHDSCMPJIOH-DEOSSOPVSA-N 486.568 4.847 0 50 JJAA COC(=O)[C@H](CC(C)C)NC(=O)Cc1c(-c2ccc3cc(OC)ccc3c2)oc2cc(C)oc(=O)c12 1857526372 CWKUKDYLRGNIGV-QFIPXVFZSA-N 491.540 4.770 0 50 JJAA O=C(Nc1nc(-c2ccccc2)cs1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1137170 IMHPLZVNUQHTDD-QFIPXVFZSA-N 453.523 4.656 0 50 JJAA O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1156198 UNWGHIALFQCYEX-CQSZACIVSA-N 483.417 4.860 0 50 JJAA CCOc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 1180417 HKLDQSBHRWJAQV-UHFFFAOYSA-N 458.967 4.881 0 50 JJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(O)cc1)c1ccc(Br)cc1 1226923 UYVDRCZISJKAGV-UHFFFAOYSA-N 471.336 4.642 0 50 JJAA COc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1 2859410 MMLBGPVAOGBFOZ-FQEVSTJZSA-N 472.998 4.579 0 50 JJAA C[C@H](NC(=O)CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)c1cnc(-c2ccccc2)s1 11882470 QWHFAKVJFAQAPY-GKVSMKOHSA-N 451.567 4.798 0 50 JJAA O=C([C@@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2)N1CCN(c2ccccc2)CC1 11963908 FJUDRWSFTQPXOR-QHCPKHFHSA-N 457.540 4.656 0 50 JJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1 12099795 JILUWSODIULWKL-DEOSSOPVSA-N 471.523 4.917 0 50 JJAA CCN1CCC[C@@H](CN(C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 12152396 ULXRAQFOZAVJIO-QFIPXVFZSA-N 464.654 4.580 0 50 JJAA O=C(NCc1nc2ccccc2s1)c1cc2cc(C3(O)CCN(Cc4ccccn4)CC3)ccc2o1 12247684 CVIAFKRFBSCIBD-UHFFFAOYSA-N 498.608 4.851 0 50 JJAA CN(C)CC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cccc(-c3ccco3)c2)CC1 12457046 BFEPMLXPXNKCQS-SANMLTNESA-N 491.607 4.569 0 50 JJAA Cn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nc2ccccc2s1 13330604 LHECGMQPOGOQHX-UHFFFAOYSA-N 453.637 4.915 0 50 JJAA COCCN(C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccccc1Cl)C2 15001569 LDHLIKBYPYVASI-HSZRJFAPSA-N 469.006 4.907 0 50 JJAA CC(C)(C)OC(=O)n1cc(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c2ccccc21 25781942 XNBWRJZBFHEDMH-IBGZPJMESA-N 452.507 4.737 0 50 JJAA CC(C)n1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)c2ccccc21 206243555 HOFVEOUSXHCVRP-XMMPIXPASA-N 458.562 4.740 0 50 JJAA C/C(=C/C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C 1501067504 XMIZJKJWHKKCSV-VSJPESBJSA-N 477.312 4.981 0 50 JJAA COc1cc(OC)cc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)c1 1875306604 LWYHAFGRNNIQRB-QFIPXVFZSA-N 476.392 4.876 0 50 JJAA CC(C)OCCCc1nc(-c2ccc(N3CCC(O)CC3)cc2)nn1Cc1ccc(F)c(F)c1 1875348296 MLDJQRPRWJANCW-UHFFFAOYSA-N 470.564 4.590 0 50 JJAA CCc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1197175 JHZCELFEGTZNMC-UHFFFAOYSA-N 473.392 4.846 0 50 JJAA CCOC(=O)c1sc(NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C(=O)OCC)c1C 2880015 XYBSUUXHFIVSNP-UHFFFAOYSA-N 460.335 4.978 0 50 JJAA COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1OC 2885575 KVJLCIVIRQLHNO-UHFFFAOYSA-N 472.548 4.668 0 50 JJAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2cccnc2)cc1 6143181 BKXWCCRYNLRHAC-UHFFFAOYSA-N 471.582 4.716 0 50 JJAA COc1cccc(CNc2ncnc3sc(C(=O)N[C@@H](C)CCCC(C)(C)O)c(C)c23)c1 12099597 BGIMEXXHZSXAIY-HNNXBMFYSA-N 456.612 4.680 0 50 JJAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@H](C)CNC(=O)C3CCCCC3)c1)CC2 12133596 QFVWMJVMBSWVGR-HXUWFJFHSA-N 466.622 4.726 0 50 JJAA C[C@H](NC(=O)c1cccc(Cl)c1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 12384006 MFOPVOLIIKDDBO-LBPRGKRZSA-N 493.814 4.697 0 50 JJAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccccc2-c2ncc[nH]2)C1 12434039 VPGICRDJVSFRHS-VWLOTQADSA-N 451.954 4.758 0 50 JJAA O=C(CCc1cccnc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1 12510934 IZPSXZCTLFNBRM-QPPBQGQZSA-N 466.025 4.629 0 50 JJAA Cc1onc(C(=O)Nc2nc(-c3cnn(C)c3C)cs2)c1COc1cccc(C(F)(F)F)c1 13961088 PEEFTKYOXKHWBJ-UHFFFAOYSA-N 477.468 4.999 0 50 JJAA CCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)CC1 14888526 BRDQYENNBKFLQU-JOCHJYFZSA-N 494.632 4.893 0 50 JJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)C[C@@H](O)c4ccccc4)c3C3CC3)n2)c(C)s1 15001811 LNLWLFXLZQUIND-HSZRJFAPSA-N 473.602 4.691 0 50 JJAA C[C@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1ccccc1Cl 15070878 UDXJVFZIFIWYSS-KRWDZBQOSA-N 455.986 4.734 0 50 JJAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)s1 55054142 QPBLFFJKFKEFKI-ZDUSSCGKSA-N 470.576 4.886 0 50 JJAA O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F 170591598 QUSHGXPSJCXDML-MZKRTTBSSA-N 472.488 4.748 0 50 JJAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 239287497 CWWKVNPKUFVXGT-BDTNDASRSA-N 479.330 4.509 0 50 JJAA O=C(CCSc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 261114384 IOMJPRIMVDNEHH-IYARVYRRSA-N 475.574 4.710 0 50 JJAA CC[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CN(C(=O)OC(C)(C)C)C1 685943634 HFURRXPMVUPMDH-HSZRJFAPSA-N 480.561 4.720 0 50 JJAA O=C(NCc1cn(C(F)F)c2ccccc12)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 1875279401 ANOWMZGZFXVGQC-HSZRJFAPSA-N 476.527 4.763 0 50 JJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](n4ccnc4)C3)c12 1875317653 GXLOFUCHNMOPDT-QGZVFWFLSA-N 455.440 4.891 0 50 JJAA C[C@@H](OC(=O)[C@H]1CCCCCS1(=O)=O)c1nc2cc(Cl)ccc2n1Cc1ccccc1 1875342826 IXNJHLIWBNHIMZ-IIBYNOLFSA-N 460.983 4.700 0 50 JJAA CCOC(=O)c1nnn(C2CCN(C(=O)Nc3cccc(-c4nc(C)c(C)o4)c3)CC2)c1C(F)F 2325776720 PJYAJKBQNIHXSS-UHFFFAOYSA-N 488.495 4.533 0 50 JJAA CCCCS(=O)(=O)N1CCCC[C@@H]1C(=O)OCc1cc(Br)c2ccccc2c1 2325827063 UPLAPKRJOAZBTN-HXUWFJFHSA-N 468.413 4.630 0 50 JJAA N[C@@H](Cc1csc(Br)c1)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 2325869383 LHIPWKWRJPZIJK-INIZCTEOSA-N 466.788 4.647 0 50 JJAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 661214 GQCRJWHILBDMQE-UHFFFAOYSA-N 477.797 4.695 0 50 JJAA O=C(Nc1c(C(=O)NCc2cccnc2)cnn1-c1ccccc1Cl)c1ccccc1Cl 1438644 MGIVBBUMVTVYLB-UHFFFAOYSA-N 466.328 4.756 0 50 JJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc(C(C)=O)c1C 2869098 XMVUQXALNCSPDB-UHFFFAOYSA-N 479.967 4.870 0 50 JJAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C 2880966 QOSXWWSVQZTKQN-UHFFFAOYSA-N 498.823 4.996 0 50 JJAA Cc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2901968 MUVUTQZXRVMSOM-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccc(C)cc2)cc1 2989309 XWEVYVNYBDSXQE-UHFFFAOYSA-N 498.670 4.557 0 50 JJAA C[C@H](NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1cnn(-c2ccccc2)c1 11782940 ZFWKGGVRIVKEDZ-KCWXNJEJSA-N 466.585 4.874 0 50 JJAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@@H]3CC(=O)Nc4ccccc43)c(C)o2)c1 12049415 ZCDGXEZRSSCFMG-OAQYLSRUSA-N 484.512 4.546 0 50 JJAA O=C1CC[C@@](CCC(=O)N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)(Cc2ccsc2)N1 12098438 VNLKQLQBTPYCLR-VSGBNLITSA-N 479.690 4.624 0 50 JJAA Cc1c(C(=O)N2CCCC[C@H]2CO)sc2ncnc(NCc3cc4ccccc4s3)c12 12281678 ATECZVQFRYPEJY-INIZCTEOSA-N 452.605 4.814 0 50 JJAA CCOc1ccc(C2C(C(=O)OC)=CN(CC34CC5CC(CC(C5)C3)C4)C=C2C(=O)OC)cc1OC 12412061 GVQNBIKXPSLLCN-UHFFFAOYSA-N 495.616 4.823 0 50 JJAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cc(F)c(F)c(F)c2)C4)cs1 14997611 MYHCZWQXEFZLIJ-RISCZKNCSA-N 490.576 4.897 0 50 JJAA CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4cccc5cccnc45)c3)N=C2S)cn1 20602062 SJDHRVNCTOTQTN-LPYMAVHISA-N 499.596 4.708 0 50 JJAA O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(Cc2ccccc2)CC1 22936077 USZMJNUCTVKNJX-JPNWQNGZSA-N 460.662 4.712 0 50 JJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(N(C)C)cc3)C2=O)cc1C 30696504 QVNITSTXBGJBJH-HZHRSRAPSA-N 474.586 4.835 0 50 JJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C(=O)N1Cc1ccccc1 226931563 AFNZTVBMNIRERZ-FDFHNCONSA-N 468.431 4.632 0 50 JJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4OC)[C@H]3C2=O)cc1 245327756 QJBDARGNEBVBEL-UBFVSLLYSA-N 458.514 4.535 0 50 JJAA COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@@H]21 247873531 FWQJWVOETVRMQB-GSPCLOLRSA-N 490.968 4.808 0 50 JJAA O=S(=O)(c1cccc2ccncc12)N1CCN([C@H](c2ccccc2)c2ccccc2Cl)CC1 1875342602 ZMYYTWLUYKKMSS-AREMUKBSSA-N 478.017 4.984 0 50 JJAA O=C(C[C@@H]1C=CCC1)Nc1ccccc1NC(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1 2325823461 UDGRNAVHBWNGEK-OAHLLOKOSA-N 467.982 4.821 0 50 JJAA Cn1cc(N(C(=O)c2ccccc2)[C@H](C(=O)Nc2ccccc2C(F)(F)F)c2ccccn2)cn1 2325826894 PKHIFKPPUDVGSX-QFIPXVFZSA-N 479.462 4.861 0 50 JJAA O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)cc1Cl 997276 UQMNIFWYQXIESR-UHFFFAOYSA-N 473.341 4.990 0 50 JJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 1115914 AGKMJJDJPRZJHA-UHFFFAOYSA-N 475.397 4.774 0 50 JJAA aggregator CCc1cccc(C)c1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 1144037 MRSXGHCZJFQTMF-UHFFFAOYSA-N 482.602 4.717 0 50 JJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1ccc(F)cc1 1153765 ZXGUZLKGPXFEAO-UHFFFAOYSA-N 472.255 4.973 0 50 JJAA CC(=O)c1cccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 1163272 GCWDUGZJCDAJSM-UHFFFAOYSA-N 488.968 4.820 0 50 JJAA CCOc1ccc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 1169104 CZBBIVNORFNGJM-FQEVSTJZSA-N 487.379 4.866 0 50 JJAA O=C(CCc1ccc2c(c1)OCO2)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 11789714 KUGRBJUVXDXDSC-UHFFFAOYSA-N 454.530 4.623 0 50 JJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(OCCO)c2)CC1 12281630 DZBLHVNZJRADLI-SANMLTNESA-N 478.658 4.715 0 50 JJAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccc(Cl)cc3)CC2)N1CCc1ccccc1 14534204 OTQNEAJJGIKSCY-UHFFFAOYSA-N 489.019 4.777 0 50 JJAA Nc1nc2cc(C(=O)N3CCc4c(cc(-c5cccc(Cl)c5)c(=O)n4CC4CC4)C3)ccc2s1 14743826 KYDITGILSDKSRS-UHFFFAOYSA-N 491.016 4.969 0 50 JJAA CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14748496 MMJHCJQWOIUGDW-UHFFFAOYSA-N 452.558 4.750 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccc(Cl)c4)CC3)c2C(=O)N1CCc1cccc(F)c1 14975353 DYYZQSJRYFTIQY-UHFFFAOYSA-N 477.967 4.640 0 50 JJAA CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 14995243 BOMCJSBTZKDMFN-UHFFFAOYSA-N 469.585 4.626 0 50 JJAA Cc1ccc2occ(CN3CCOc4ccc([C@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 55052761 DQIHTTPRCWWUMH-GDLZYMKVSA-N 471.553 4.783 0 50 JJAA C[Si](C)(C)CCOCn1nc2ccc(Br)cc2c1I 214479124 MDHCPIBMQLFBAX-UHFFFAOYSA-N 453.194 4.716 0 50 JJAA Cc1cc(C(=O)N(C)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)nc(-c2ccc(Cl)cc2)n1 1875333991 SRWORMHJYCPHOD-OAQYLSRUSA-N 464.953 4.589 0 50 JJAA O=C(Nc1ccc2ncnc(O)c2c1)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2325726990 BUHVFVXBAXXUBW-UHFFFAOYSA-N 489.340 4.695 0 50 JJAA COc1ccc([C@@H]2CCCN2C(=O)[C@H](N)Cc2cc3cc(Br)ccc3o2)cc1F 2325829862 UVONKFMKJUMGPP-MOPGFXCFSA-N 461.331 4.577 0 50 JJAA O=C(c1nnc2c(F)cccc2c1O)N(Cc1cccc(Br)c1)CC1(O)CCCCC1 2325841863 IDWLIKUDBJPFDE-UHFFFAOYSA-N 488.357 4.575 0 50 JJAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3N2)cc1 714930 VXAVQJDQPAVANR-YADHBBJMSA-N 487.501 4.953 0 50 JJAA O=C(Cc1ccccc1)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=O)Cc3ccccc3)ccc1-2 826916 OKQBHIARJMOIKX-UHFFFAOYSA-N 482.561 4.862 0 50 JJAA Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)no1 995789 PRXIQWQEYBOFDU-UHFFFAOYSA-N 466.217 4.726 0 50 JJAA Cc1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1C 1123327 YGBOZURYISPAJA-UHFFFAOYSA-N 475.549 4.913 0 50 JJAA CCOc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)cc1 1143132 FDXYLXXULDKKBU-UHFFFAOYSA-N 454.596 4.955 0 50 JJAA CCOc1ccc([C@H](NC(=O)c2ccco2)c2cc(OC)c(OC)cc2Br)cc1 1211126 BIDLHJSVALWHTD-NRFANRHFSA-N 460.324 4.977 0 50 JJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1C 2886394 SQICKAJQBWXRSP-UHFFFAOYSA-N 454.979 4.956 0 50 JJAA Cc1ccc(SCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 2984923 ULMZARIWWJGPGH-UHFFFAOYSA-N 475.035 4.752 0 50 JJAA O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(CCc3ccccc3)oc2c1 8611161 CLXQDSUKYDVOHU-UHFFFAOYSA-N 486.591 4.694 0 50 JJAA CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1F 9261299 AIGZSUPSCNHFTB-UHFFFAOYSA-N 495.374 4.518 0 50 JJAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(C)cc1C)C2 11785613 WVIJZTQQGFGXQG-UHFFFAOYSA-N 459.615 4.857 0 50 JJAA C[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 12417186 UOOFLYDKVMOSIY-DNVCBOLYSA-N 476.499 4.917 0 50 JJAA O=S(=O)(Nc1ccc(N2CCC(N[C@@H](c3ccccn3)C(F)(F)F)CC2)cc1)c1ccccc1 14982112 BMOHEGUVXSASNN-QHCPKHFHSA-N 490.551 4.744 0 50 JJAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C2CC2)C1 14988871 CUTJKNHNKOBWTO-GOSISDBHSA-N 498.553 4.782 0 50 JJAA Cn1c(C2CCC2)nc2cc(C(=O)N3CCc4c(Cl)cccc4C3)cc(NC(=O)[C@@H]3CCCO3)c21 15008949 NAUXUGHATKWKHG-QHCPKHFHSA-N 493.007 4.810 0 50 JJAA COc1cccc(-n2cc(CN(C)[C@H]3CCc4c(sc5ncn(C6CCCC6)c(=O)c45)C3)cn2)c1 20117976 GFUUPCPFOJWDKT-FQEVSTJZSA-N 489.645 4.757 0 50 JJAA COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2C)c1 247876387 OTSSZYWKUPHQGU-FDJWOJMMSA-N 452.595 4.627 0 50 JJAA CCOC(=O)C[C@@H](NC(=O)CSc1nc2ccc(OCC)cc2s1)c1ccc(C)cc1 334162917 HDUWOTKFHNECLL-LJQANCHMSA-N 458.605 4.906 0 50 JJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](CC(C)C)c3nc4ccccc4n3C)CCSCC2)o1 1776111445 XQOTVOKHBXLNGM-LJQANCHMSA-N 483.634 4.599 0 50 JJAA CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)CC1=O 1875253099 YAARXOQZUWWVQM-YLJYHZDGSA-N 489.538 4.504 0 50 JJAA CN1CCN(c2cccc(Cl)c2CNc2ccc(C(=O)NCc3ccccn3)c(Cl)c2)CC1 1875268864 TZFBZWDMRRPZDM-UHFFFAOYSA-N 484.431 4.682 0 50 JJAA Cc1ccc(Cn2cccc(NC(=O)N3CCO[C@H](c4cccc(OC(F)(F)F)c4)C3)c2=O)cc1 1875280233 CHTBWIMKWLVWEO-QFIPXVFZSA-N 487.478 4.709 0 50 JJAA COc1cc(OC)cc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)c1 1875306603 LWYHAFGRNNIQRB-JOCHJYFZSA-N 476.392 4.876 0 50 JJAA C[C@@H](NC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1)[C@@H]1CCN(Cc2ccccc2)C1 1875335487 OEERWXUXJJNVND-DENIHFKCSA-N 452.668 4.822 0 50 JJAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1nc2ccccc2s1 1058533 HRVGUILKNFBZPY-UHFFFAOYSA-N 459.556 4.980 0 50 JJAA CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1ccc(Cl)cc1 1064562 MRQYYJMCERIMEV-UHFFFAOYSA-N 465.362 4.789 0 50 JJAA O=C(Nc1ccccc1Cl)c1ccc(Br)c(S(=O)(=O)N2CCCCCC2)c1 1165114 ALJVKPLDWDJGDR-UHFFFAOYSA-N 471.804 4.920 0 50 JJAA O=C1C[C@H](C(=O)NCc2cc(F)cc(F)c2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 12036984 KHTUFXDEVVGNJI-LLVKDONJSA-N 493.894 4.528 0 50 JJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1Cc1ccccc1 14539667 DLJABEARKOGXTN-UHFFFAOYSA-N 498.539 4.561 0 50 JJAA CSCCCN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 14980042 CCBHGJIFOLWXLV-INIZCTEOSA-N 467.582 4.725 0 50 JJAA O=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1 25558438 YNQPASUKGFQVMB-ZEQRLZLVSA-N 488.561 4.945 0 50 JJAA O=C(COc1ccccc1)Nc1ccc(N2CCC(N[C@@H]3CCCN(Cc4ccccc4)C3)CC2)cc1 32550970 PEMIFKOZAHRHQS-MUUNZHRXSA-N 498.671 4.927 0 50 JJAA CN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(F)cc1F 52596054 OJPGPCILRJIJGE-XXBNENTESA-N 482.556 4.828 0 50 JJAA COc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1 55108612 ZJVGDWKQCUODGP-QHCPKHFHSA-N 482.650 4.707 0 50 JJAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(O)cc4)[C@H]3C2=O)cc1 245325227 DDAVAODKVWGTQY-UBFVSLLYSA-N 458.514 4.622 0 50 JJAA CCn1c(S[C@@H](C(N)=O)c2cccc(Br)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2325853422 OZCOTHBRDLRPEG-PIGZYNQJSA-N 492.464 4.684 0 50 JJAA O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1 630735 VTWOMHOCNVJPET-UHFFFAOYSA-N 457.964 4.534 0 50 JJAA aggregator Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(F)cc1 855891 PTOUGKCUJCUFRO-UHFFFAOYSA-N 463.328 4.950 0 50 JJAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 866624 DTFCZBSRKTXCRW-ZKKFKWFVSA-N 491.328 4.862 0 50 JJAA CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1O 1056936 YWKIWTYKHGPEMK-UHFFFAOYSA-N 467.776 4.817 0 50 JJAA CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc12 1121080 SRGVSXVNPKQACU-UHFFFAOYSA-N 462.502 4.580 0 50 JJAA O=S(=O)(NCCc1csc2nc(-c3ccc(F)cc3)nn12)c1ccc(Oc2ccccc2)cc1 8601499 POLKKXYIFHSFEL-UHFFFAOYSA-N 494.573 4.910 0 50 JJAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1ccc(OC(F)(F)F)cc1 11812729 MUNKXXHXFQPOPM-OAQYLSRUSA-N 454.876 4.527 0 50 JJAA O=C(NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1)c1ccoc1 11911101 KFXFHEISGONIAL-UHFFFAOYSA-N 488.491 4.980 0 50 JJAA COc1cc(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)cc(OC)c1OC 12151016 FGUHSNZTIOSLHH-UHFFFAOYSA-N 481.568 4.875 0 50 JJAA COc1ccc(CCNC(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)cc1OC 19743883 XFBIRGQAJLGFSB-HHHXNRCGSA-N 478.564 4.528 0 50 JJAA CCOc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccc(OC)cc4)no3)CC2)cc1OCC 169754655 KKBFNIUQTIPTRY-UHFFFAOYSA-N 479.577 4.566 0 50 JJAA C[Si](C)(C)CCOCn1nc(I)c2cc(Br)ccc21 170030988 KZCIYZXJEMGNJQ-UHFFFAOYSA-N 453.194 4.716 0 50 JJAA O=C(NC[C@H](c1ccc(F)cc1F)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 227155755 UUKUMDKRXMCBEY-HXUWFJFHSA-N 476.321 4.949 0 50 JJAA CC(C)[C@H](CC(F)(F)F)NC(=O)Nc1nc2ccc(I)cc2s1 1216807811 UKXCHQDVSCWPRF-JTQLQIEISA-N 457.259 4.999 0 50 JJAA COc1cc(CN(c2ncc(F)s2)S(=O)(=O)c2cc(Cl)c(F)cc2F)cc(OC)c1 1384882259 QFUMXRSTWVXSBV-UHFFFAOYSA-N 478.901 4.627 0 50 JJAA CC(=O)NC[C@@H](C)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857524682 WMVOSIJHOFFXPO-BTRCSBDTSA-N 471.682 4.863 0 50 JJAA CC[C@@H](C)NS(=O)(=O)c1cccc(C(=O)N(Cc2csc(C)n2)c2ccc(F)cc2)c1 1875258972 WICSIRWQKUGYES-OAHLLOKOSA-N 461.584 4.514 0 50 JJAA CC(C)(C)OC(=O)N1CCc2ncc(NC(=O)N[C@H]3CCCN(c4ccccc4Cl)C3)cc2C1 1875327393 XILLVNLTQIOLGZ-SFHVURJKSA-N 486.016 4.819 0 50 JJAA O=C(Nn1cnc2ccccc21)[C@H](Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1 1875335812 IGXIHJNEFVIWDS-HSZRJFAPSA-N 460.965 4.623 0 50 JJAA CC(C)C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Cl)cc2Br)cc1 2325862117 JWCJNFGYXUCROD-LBPRGKRZSA-N 459.793 4.737 0 50 JJAA COc1ccccc1CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1171529 BRZHLUIDXZCJBX-UHFFFAOYSA-N 479.385 4.514 0 50 JJAA C[C@@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C(=O)Nc1nccs1 2862990 PLYYDDIFWVXBDE-CYBMUJFWSA-N 468.629 4.902 0 50 JJAA O=C(Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccc(Cl)cc1 8607424 FMXNTBUGBDSWKS-UHFFFAOYSA-N 493.972 4.898 0 50 JJAA CCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 9763061 HHRBFGYCWRDVHH-UHFFFAOYSA-N 474.579 4.576 0 50 JJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2coc4c2C(=O)CCC4)C3)c1 12022110 JGQONJDTXIHFMG-GOSISDBHSA-N 461.489 4.849 0 50 JJAA CC(=O)Nc1ccc(C(=O)N2CCC(n3c(Cc4ccccc4C)nc4cccnc43)CC2)cc1 12053897 QHZCOESSGSMNQX-UHFFFAOYSA-N 467.573 4.766 0 50 JJAA C[C@@H](Cc1ccc(O)cc1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 12190612 QKGUVMMFIDJIDF-QFIPXVFZSA-N 473.617 4.656 0 50 JJAA COc1cc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccco1 12857697 HNNSIBAIRROAGD-UHFFFAOYSA-N 467.591 4.960 0 50 JJAA CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2c[nH]c3ccccc23)C1 14537458 AORSTGPQWSWNCB-XZOQPEGZSA-N 472.633 4.650 0 50 JJAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1ccc(-n3cccn3)cc1C)CC2 14880929 BJKMSIYSDKSUDT-IZLXSDGUSA-N 472.633 4.701 0 50 JJAA COC(=O)c1sc2nc(CN(C)Cc3ccon3)ccc2c1NC(=O)c1c(F)cccc1Cl 14970169 ZFKROYFENCAMHR-UHFFFAOYSA-N 488.928 4.748 0 50 JJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101319605 RPYLVDPUFAOQFX-GAMLAWPCSA-N 488.893 4.716 0 50 JJAA CC1(C)[C@H]2CC=C(CCNC(=O)[C@H]3CC(=O)c4sc(NC(=O)c5ccsc5)nc4C3)[C@@H]1C2 299798608 TUQJWBKNJOVCJO-IKGGRYGDSA-N 469.632 4.701 0 50 JJAA CC(C)(C)OC(=O)N1CC(N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C2CC2)C1 685949462 SHGSDGQPJZPTQN-XMMPIXPASA-N 492.572 4.720 0 50 JJAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1 729340109 GGFCZDLQWMEMAP-GNBJCERTSA-N 494.588 4.568 0 50 JJAA CCc1ccccc1O[C@H](C(=O)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1)c1ccccc1 1447214512 ZAKUKBCTTUNOMP-RSXGOPAZSA-N 458.558 4.605 0 50 JJAA CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3C(=O)O)ccc21 1875343738 SREMHNDYXZKCMH-UHFFFAOYSA-N 486.933 4.540 0 50 JJAA Cc1ccc([C@H](CN(C)C)NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 2325850367 WASYODMCEMWSKB-NRFANRHFSA-N 451.958 4.720 0 50 JJAA CCN(CC)c1ccc(C(=O)N2CCC[C@@H]([C@@H](O)c3ccc(Br)cc3)C2)c(O)c1 2325853046 BFKIEWMSZJEQGS-VGSWGCGISA-N 461.400 4.587 0 50 JJAA COc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(OC)cc1Br 2325870454 YMXNAUAAXUVTNY-UHFFFAOYSA-N 474.682 4.939 0 50 JJAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)c(Cl)c(Br)c1O 679289 SLEBEBOAGOAPBI-KRWDZBQOSA-N 496.814 4.638 0 50 JJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(C)cc3)cc2)c(OC)c1 1128877 UCMKMBTUGXIGPL-UHFFFAOYSA-N 486.615 4.934 0 50 JJAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(OCC)c1 1460065 ISNIFQUDXBAVKS-UHFFFAOYSA-N 465.546 4.587 0 50 JJAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 1462071 DBSBFZUIFRXAQZ-QFIPXVFZSA-N 466.559 4.756 0 50 JJAA Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc12 2298882 CUULIGRCDOPMPJ-UHFFFAOYSA-N 474.586 4.678 0 50 JJAA Cc1ccc2nc(-c3ccc(NC(=O)c4nn(C)cc4I)cc3)sc2c1 2765802 KATMPWVHLWUYOB-UHFFFAOYSA-N 474.327 4.862 0 50 JJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 2982668 IFRXMWFUTDHIOP-UHFFFAOYSA-N 488.993 4.808 0 50 JJAA Cc1ccc(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)cc1Cl 8603764 AZMRSWFVAZAGMQ-UHFFFAOYSA-N 475.984 4.748 0 50 JJAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 11881879 KFDKVXCBEFQFRZ-UHFFFAOYSA-N 476.960 4.539 0 50 JJAA Cn1c(-c2ccncc2)nc2cc(C(=O)N[C@@H]3CCc4ccccc43)cc(NC(=O)C3CCC3)c21 14979420 VWUIPIBSWUVZLC-JOCHJYFZSA-N 465.557 4.791 0 50 JJAA O=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1Cc1cccc(C(F)(F)F)c1 67695797 CUQWFOODPWTPEZ-UHFFFAOYSA-N 497.492 4.963 0 50 JJAA Cc1ccc(C(=O)COC(=O)[C@@H]2[C@@H](C(=O)OCC(=O)c3ccc(C)c(C)c3)[C@H]3C=C[C@H]2C3)cc1C 100291664 ZMYBWGJEGFLYFD-ZCUSHOGSSA-N 474.553 4.511 0 50 JJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 143590748 XGWGFGYXGUMXJS-YTFSRNRJSA-N 482.895 4.547 0 50 JJAA COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C2=O)sc(C)c1C 238924067 QRLPNUQHXAAXTP-NJDAHSKKSA-N 496.972 4.856 0 50 JJAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)c2ccco2)CC1 239672727 BUVOBXNOJVZKRA-XQBPLPMBSA-N 466.578 4.714 0 50 JJAA COc1cc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc2c1OCCO2 253413407 USHWMRDYNNCMLS-LJQANCHMSA-N 470.477 4.989 0 50 JJAA biogenic CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857783242 BZICLXJIEFAWGG-HXOBKFHXSA-N 480.561 4.625 0 50 JJAA O=C(CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1)N[C@@H]1CCOc2ccccc21 1875253373 GMCHDAXTZXRNOS-HSZRJFAPSA-N 484.581 4.857 0 50 JJAA O=C(N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325722636 VIBRBLDOOOHISI-JTHBVZDNSA-N 458.493 4.951 0 50 JJAA