smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001104764 551609513 /nfs/dbraw/zinc/60/95/13/551609513.db2.gz BSDMWPWZBFJFGH-DEOSSOPVSA-N 0 1 506.486 4.572 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001104765 551609499 /nfs/dbraw/zinc/60/94/99/551609499.db2.gz BSDMWPWZBFJFGH-XMMPIXPASA-N 0 1 506.486 4.572 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413514 551666035 /nfs/dbraw/zinc/66/60/35/551666035.db2.gz SQCPLVHXJOHYDO-SANMLTNESA-N 0 1 510.546 4.784 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413515 551665978 /nfs/dbraw/zinc/66/59/78/551665978.db2.gz SQCPLVHXJOHYDO-AREMUKBSSA-N 0 1 510.546 4.784 40 30 KJEBMN COC(=O)[C@H](C(=O)C(=O)Nc1n[nH]c(=S)[nH]1)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000001629329 551686786 /nfs/dbraw/zinc/68/67/86/551686786.db2.gz VEKOERAWPIQDHH-IBGZPJMESA-N 0 1 545.606 4.557 40 30 KJEBMN Cn1cnnc1Sc1ccc(C=Nn2c(Cc3cccc4ccccc43)n[nH]c2=S)cc1[N+](=O)[O-] ZINC000002630387 552139665 /nfs/dbraw/zinc/13/96/65/552139665.db2.gz KKWOMSPGTVCMPG-DHRITJCHSA-N 0 1 502.585 4.755 40 30 KJEBMN C/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1cc(Br)cc(Br)c1O ZINC000003229220 552314823 /nfs/dbraw/zinc/31/48/23/552314823.db2.gz PGWJSAHYGASUTR-SBZODFPESA-N 0 1 527.238 4.877 40 30 KJEBMN C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840835 1067207569 /nfs/dbraw/zinc/20/75/69/1067207569.db2.gz SZJVBPRPFPMLOG-BTBORRGXSA-N 0 1 531.744 4.586 40 30 biogenic,in-vitro KJEBMN C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840837 1067207518 /nfs/dbraw/zinc/20/75/18/1067207518.db2.gz SZJVBPRPFPMLOG-UTGMFCSKSA-N 0 1 531.744 4.586 40 30 biogenic,in-vitro KJEBMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(CCC(C)C)C2=O)cc1 ZINC000005940127 552513421 /nfs/dbraw/zinc/51/34/21/552513421.db2.gz GZUMQAYUOYXOLO-AZPGRJICSA-N 0 1 537.598 4.613 40 30 KJEBMN O=S(=O)(Nc1ncccn1)c1ccc(-c2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)o2)cc1 ZINC000006093385 552533813 /nfs/dbraw/zinc/53/38/13/552533813.db2.gz XGTSYFYOMLFFLT-VULFUBBASA-N 0 1 513.004 4.511 40 30 KJEBMN O=S(=O)(Nc1ncccn1)c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3C(F)(F)F)o2)cc1 ZINC000006142011 552543318 /nfs/dbraw/zinc/54/33/18/552543318.db2.gz GGPVZJRZYFBOKM-IPPBACCNSA-N 0 1 546.556 4.877 40 30 KJEBMN CCCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000006173057 552558649 /nfs/dbraw/zinc/55/86/49/552558649.db2.gz BNPFJTOHLAAJEZ-RSFOSLOZSA-N 0 1 575.304 4.701 40 30 KJEBMN COc1cc([N+](=O)[O-])ccc1-c1ccc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)o1 ZINC000006244719 193875678 /nfs/dbraw/zinc/87/56/78/193875678.db2.gz AAUIKVVDQJREAC-LQKURTRISA-N 0 1 544.572 4.691 40 30 KJEBMN COc1ccccc1NS(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1 ZINC000006250856 552575502 /nfs/dbraw/zinc/57/55/02/552575502.db2.gz VRJTWAQLABGQQW-URGPHPNLSA-N 0 1 533.009 4.947 40 30 KJEBMN COc1c(Br)cc(Br)cc1C=NN=c1nc(NCc2ccccc2)[nH]c(N(C)C)n1 ZINC000006878714 552975979 /nfs/dbraw/zinc/97/59/79/552975979.db2.gz YLYRNADJWWNJGI-WYMPLXKRSA-N 0 1 535.244 4.529 40 30 KJEBMN COCOc1ccc(/C=C/C(=O)c2c(O)c(CC=C(C)C)c(OCOC)cc2OCOC)cc1OCOC ZINC000008382403 291867937 /nfs/dbraw/zinc/86/79/37/291867937.db2.gz HLKSAHAYZQZOGS-DHZHZOJOSA-N 0 1 532.586 4.728 40 30 biogenic,in-vitro KJEBMN COc1ccc(CN(C(=O)/C=C/C(=O)c2ccc(OC)cc2O)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 ZINC000008685426 553114239 /nfs/dbraw/zinc/11/42/39/553114239.db2.gz RTNHQCCUAKNUEN-ZZIBJAJQSA-N 0 1 557.647 4.762 40 30 KJEBMN COc1ccc(CN(C(=O)/C=C/C(=O)c2ccc(OC)cc2O)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 ZINC000008685427 553114251 /nfs/dbraw/zinc/11/42/51/553114251.db2.gz RTNHQCCUAKNUEN-BKYDLOHYSA-N 0 1 557.647 4.762 40 30 KJEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008685429 553114201 /nfs/dbraw/zinc/11/42/01/553114201.db2.gz RMTUZPCGMLLXJI-QGEMAQJBSA-N 0 1 545.611 4.893 40 30 KJEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008685431 553114229 /nfs/dbraw/zinc/11/42/29/553114229.db2.gz RMTUZPCGMLLXJI-KRTVLASXSA-N 0 1 545.611 4.893 40 30 KJEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2OC)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008685432 553114233 /nfs/dbraw/zinc/11/42/33/553114233.db2.gz CFOQKHUSIQUQIT-ZZIBJAJQSA-N 0 1 557.647 4.762 40 30 KJEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2OC)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008685433 553114183 /nfs/dbraw/zinc/11/41/83/553114183.db2.gz CFOQKHUSIQUQIT-BKYDLOHYSA-N 0 1 557.647 4.762 40 30 KJEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008685435 553114197 /nfs/dbraw/zinc/11/41/97/553114197.db2.gz JKAGSVJDSVXETN-GLKAZLEZSA-N 0 1 527.621 4.754 40 30 KJEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008685437 553114175 /nfs/dbraw/zinc/11/41/75/553114175.db2.gz JKAGSVJDSVXETN-AJJDXVGUSA-N 0 1 527.621 4.754 40 30 KJEBMN COc1ccccc1NS(=O)(=O)c1ccc([N-][NH+]=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c([N+](=O)[O-])c1 ZINC000008686804 553115809 /nfs/dbraw/zinc/11/58/09/553115809.db2.gz ODHSVNRBECEHHV-VUTHCHCSSA-N 0 1 575.651 4.945 40 30 KJEBMN C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C(=O)OCC)cc4)C3=O)o2)ccc1Cl ZINC000008780877 553144209 /nfs/dbraw/zinc/14/42/09/553144209.db2.gz YOTDFAXSEVNWMO-QNGOZBTKSA-N 0 1 520.925 4.581 40 30 KJEBMN CCOc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000009259604 553227961 /nfs/dbraw/zinc/22/79/61/553227961.db2.gz AXEIJLZNTAOBKG-MTJSOVHGSA-N 0 1 507.974 4.984 40 30 KJEBMN N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1Br ZINC000009259606 553227981 /nfs/dbraw/zinc/22/79/81/553227981.db2.gz PINMLCRWBOOMLB-NDENLUEZSA-N 0 1 508.372 4.694 40 30 KJEBMN CCCCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)C1=O ZINC000012311871 553357875 /nfs/dbraw/zinc/35/78/75/553357875.db2.gz GRKSGSYRPWNURD-FVDSYPCUSA-N 0 1 521.599 4.975 40 30 KJEBMN C(=NNc1ccccn1)c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(CN=Nc3ccccn3)cc2)cc1 ZINC000012524173 553383205 /nfs/dbraw/zinc/38/32/05/553383205.db2.gz XQPFNEJHABWAAD-PMYDLKCTSA-N 0 1 510.554 4.525 40 30 KJEBMN C(=NNc1ccccn1)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(CN=Nc3ccccn3)cc2)cc1 ZINC000012524174 553383184 /nfs/dbraw/zinc/38/31/84/553383184.db2.gz XQPFNEJHABWAAD-FIVJPWAGSA-N 0 1 510.554 4.525 40 30 KJEBMN C(=NNc1ccccn1)c1ccc(O[C@H]2OCCO[C@H]2Oc2ccc(CN=Nc3ccccn3)cc2)cc1 ZINC000012524175 553383375 /nfs/dbraw/zinc/38/33/75/553383375.db2.gz XQPFNEJHABWAAD-SOOXXIQNSA-N 0 1 510.554 4.525 40 30 KJEBMN C(=NNc1ccccn1)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(CN=Nc3ccccn3)cc2)cc1 ZINC000012524175 553383373 /nfs/dbraw/zinc/38/33/73/553383373.db2.gz XQPFNEJHABWAAD-SOOXXIQNSA-N 0 1 510.554 4.525 40 30 KJEBMN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000012529147 553385219 /nfs/dbraw/zinc/38/52/19/553385219.db2.gz DRZGTDQJJBERDW-ZMOGYAJESA-N 0 1 520.951 4.521 40 30 KJEBMN CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1OC ZINC000012529333 553385655 /nfs/dbraw/zinc/38/56/55/553385655.db2.gz SQRQUIAZSYSKQY-ZVHZXABRSA-N 0 1 504.952 4.902 40 30 KJEBMN COc1cc(OC)c(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c(OC)c1 ZINC000012532708 553386830 /nfs/dbraw/zinc/38/68/30/553386830.db2.gz OXCIVJGRJCIMHI-ZMOGYAJESA-N 0 1 520.951 4.521 40 30 KJEBMN COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c(OC)c1OC ZINC000012649640 553409346 /nfs/dbraw/zinc/40/93/46/553409346.db2.gz JEIFJHOORYIHAQ-ZMOGYAJESA-N 0 1 520.951 4.521 40 30 KJEBMN COc1ccccc1NS(=O)(=O)c1ccc(OC)c(N/N=C2/SC(=N)N=C2c2ccc(F)cc2)c1 ZINC000013145799 553454873 /nfs/dbraw/zinc/45/48/73/553454873.db2.gz YTEUTUPUTRXMTL-KCGLNWASSA-N 0 1 513.576 4.540 40 30 KJEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000014361364 553514538 /nfs/dbraw/zinc/51/45/38/553514538.db2.gz IPQIPJCSXCPQII-KBKYJPHKSA-N 0 1 510.450 4.539 40 30 KJEBMN C[C@@H](N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)OCC#N)c3)o2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576075 553568473 /nfs/dbraw/zinc/56/84/73/553568473.db2.gz RXRZPUSQFLSAHI-NYFSIGSOSA-N 0 1 527.577 4.694 40 30 KJEBMN C[C@H](N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)OCC#N)c3)o2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576076 553568463 /nfs/dbraw/zinc/56/84/63/553568463.db2.gz RXRZPUSQFLSAHI-BBVGXWNRSA-N 0 1 527.577 4.694 40 30 KJEBMN Cc1nc(-c2ccccc2)sc1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000016807361 553583427 /nfs/dbraw/zinc/58/34/27/553583427.db2.gz HHGQLINCPARIJI-JOCHJYFZSA-N 0 1 524.042 4.682 40 30 KJEBMN Cc1nc(-c2ccccc2)sc1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000016807363 553583476 /nfs/dbraw/zinc/58/34/76/553583476.db2.gz HHGQLINCPARIJI-QFIPXVFZSA-N 0 1 524.042 4.682 40 30 KJEBMN CCOCOc1cc(O)c(C(=O)/C=C/c2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1 ZINC000022052255 553723591 /nfs/dbraw/zinc/72/35/91/553723591.db2.gz LEAKBASVFDDUNJ-PKNBQFBNSA-N 0 1 520.575 4.780 40 30 in-vitro KJEBMN Oc1c(I)cc(I)cc1/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000022831125 553755191 /nfs/dbraw/zinc/75/51/91/553755191.db2.gz XPRFAFNJSFZSFT-AWQFTUOYSA-N 0 1 507.153 4.989 40 30 KJEBMN Cc1ccc(Sc2ccc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2[N+](=O)[O-])cc1 ZINC000032125018 553866068 /nfs/dbraw/zinc/86/60/68/553866068.db2.gz UJVVUXKVPPFIDJ-ONUIUJJFSA-N 0 1 504.620 4.886 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000033415602 553959192 /nfs/dbraw/zinc/95/91/92/553959192.db2.gz TWNKXYDWXVPCIX-DEOSSOPVSA-N 0 1 509.580 4.604 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000033415603 553959229 /nfs/dbraw/zinc/95/92/29/553959229.db2.gz TWNKXYDWXVPCIX-XMMPIXPASA-N 0 1 509.580 4.604 40 30 KJEBMN C[C@@H]1C[C@@H](OC[C@@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000033532821 553962013 /nfs/dbraw/zinc/96/20/13/553962013.db2.gz ZPMAWOUOEWBKPI-JRFVFWCSSA-N 0 1 523.743 4.583 40 30 KJEBMN C[C@@H]1C[C@H](OC[C@@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000033532826 553962027 /nfs/dbraw/zinc/96/20/27/553962027.db2.gz ZPMAWOUOEWBKPI-NHTMILBNSA-N 0 1 523.743 4.583 40 30 KJEBMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000033586814 553963565 /nfs/dbraw/zinc/96/35/65/553963565.db2.gz VAEQFSUPUZPADS-SANMLTNESA-N 0 1 521.541 4.681 40 30 KJEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000033586815 553963422 /nfs/dbraw/zinc/96/34/22/553963422.db2.gz VAEQFSUPUZPADS-AREMUKBSSA-N 0 1 521.541 4.681 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000033715545 553969794 /nfs/dbraw/zinc/96/97/94/553969794.db2.gz XBPAONRUQAUNGJ-JOCHJYFZSA-N 0 1 512.356 4.880 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000033715546 553969725 /nfs/dbraw/zinc/96/97/25/553969725.db2.gz XBPAONRUQAUNGJ-QFIPXVFZSA-N 0 1 512.356 4.880 40 30 KJEBMN CCOc1cc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000033747136 553971926 /nfs/dbraw/zinc/97/19/26/553971926.db2.gz AKIBHOILNPIBGO-XMMPIXPASA-N 0 1 509.580 4.691 40 30 KJEBMN CCOc1cc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000033747137 553971914 /nfs/dbraw/zinc/97/19/14/553971914.db2.gz AKIBHOILNPIBGO-DEOSSOPVSA-N 0 1 509.580 4.691 40 30 KJEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000034871728 554022634 /nfs/dbraw/zinc/02/26/34/554022634.db2.gz BNNICLCJBKCKKW-AREMUKBSSA-N 0 1 521.541 4.768 40 30 KJEBMN CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000034871729 554022654 /nfs/dbraw/zinc/02/26/54/554022654.db2.gz BNNICLCJBKCKKW-SANMLTNESA-N 0 1 521.541 4.768 40 30 KJEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035103934 554034609 /nfs/dbraw/zinc/03/46/09/554034609.db2.gz IPQIPJCSXCPQII-RAWMCFOBSA-N 0 1 510.450 4.539 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000035147140 554035465 /nfs/dbraw/zinc/03/54/65/554035465.db2.gz LCYWLYRHRGWXLK-RUZDIDTESA-N 0 1 502.523 4.741 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000035147141 554035574 /nfs/dbraw/zinc/03/55/74/554035574.db2.gz LCYWLYRHRGWXLK-VWLOTQADSA-N 0 1 502.523 4.741 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000035147143 554035595 /nfs/dbraw/zinc/03/55/95/554035595.db2.gz QJILXIPSJBEIRD-RUZDIDTESA-N 0 1 502.523 4.741 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000035147144 554035547 /nfs/dbraw/zinc/03/55/47/554035547.db2.gz QJILXIPSJBEIRD-VWLOTQADSA-N 0 1 502.523 4.741 40 30 KJEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000035147177 554035613 /nfs/dbraw/zinc/03/56/13/554035613.db2.gz YFGUWLOZBMBWHN-HHHXNRCGSA-N 0 1 517.578 4.850 40 30 KJEBMN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000035147179 554035885 /nfs/dbraw/zinc/03/58/85/554035885.db2.gz YFGUWLOZBMBWHN-MHZLTWQESA-N 0 1 517.578 4.850 40 30 KJEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035147181 554035901 /nfs/dbraw/zinc/03/59/01/554035901.db2.gz NLDRMSSNXJQVSI-HHHXNRCGSA-N 0 1 517.578 4.850 40 30 KJEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035147183 554035768 /nfs/dbraw/zinc/03/57/68/554035768.db2.gz NLDRMSSNXJQVSI-MHZLTWQESA-N 0 1 517.578 4.850 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC ZINC000035147195 554035745 /nfs/dbraw/zinc/03/57/45/554035745.db2.gz FNBNDJQOHCKYIX-RUZDIDTESA-N 0 1 502.523 4.741 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC ZINC000035147197 554035865 /nfs/dbraw/zinc/03/58/65/554035865.db2.gz FNBNDJQOHCKYIX-VWLOTQADSA-N 0 1 502.523 4.741 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035147271 554035797 /nfs/dbraw/zinc/03/57/97/554035797.db2.gz GCPXTLIBVNDMFG-OZQZAAJESA-N 0 1 527.573 4.711 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035147273 554035760 /nfs/dbraw/zinc/03/57/60/554035760.db2.gz GCPXTLIBVNDMFG-IKJSTBCHSA-N 0 1 527.573 4.711 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000035147274 554035804 /nfs/dbraw/zinc/03/58/04/554035804.db2.gz ZWXKYVMHHCTCTR-RBUXCVQISA-N 0 1 529.589 4.942 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000035147276 554035790 /nfs/dbraw/zinc/03/57/90/554035790.db2.gz ZWXKYVMHHCTCTR-MYLCPLCOSA-N 0 1 529.589 4.942 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1OC ZINC000035147285 554036031 /nfs/dbraw/zinc/03/60/31/554036031.db2.gz MKXXPWFRNJXWDW-DZIAZQJWSA-N 0 1 515.562 4.639 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1OC ZINC000035147288 554035976 /nfs/dbraw/zinc/03/59/76/554035976.db2.gz MKXXPWFRNJXWDW-FJVHPZGUSA-N 0 1 515.562 4.639 40 30 KJEBMN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000035147298 554035990 /nfs/dbraw/zinc/03/59/90/554035990.db2.gz OWRWLQIUDMFNEG-YJZYYXGHSA-N 0 1 512.606 4.990 40 30 KJEBMN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000035147299 554036067 /nfs/dbraw/zinc/03/60/67/554036067.db2.gz OWRWLQIUDMFNEG-QFTDAYPPSA-N 0 1 512.606 4.990 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000035163912 554036386 /nfs/dbraw/zinc/03/63/86/554036386.db2.gz WVNYMFCPMHLNEG-XMMPIXPASA-N 0 1 506.486 4.572 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000035163914 554036451 /nfs/dbraw/zinc/03/64/51/554036451.db2.gz WVNYMFCPMHLNEG-DEOSSOPVSA-N 0 1 506.486 4.572 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000035163929 554036772 /nfs/dbraw/zinc/03/67/72/554036772.db2.gz MFKKFLBCGMRXKT-AREMUKBSSA-N 0 1 521.541 4.681 40 30 KJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000035163931 554036644 /nfs/dbraw/zinc/03/66/44/554036644.db2.gz MFKKFLBCGMRXKT-SANMLTNESA-N 0 1 521.541 4.681 40 30 KJEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035163933 554036639 /nfs/dbraw/zinc/03/66/39/554036639.db2.gz ATTMAPYRYLBLFE-AREMUKBSSA-N 0 1 521.541 4.681 40 30 KJEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035163935 554036750 /nfs/dbraw/zinc/03/67/50/554036750.db2.gz ATTMAPYRYLBLFE-SANMLTNESA-N 0 1 521.541 4.681 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)c2c1 ZINC000035164320 554037586 /nfs/dbraw/zinc/03/75/86/554037586.db2.gz UIIJGMFAMSZPJQ-GDLZYMKVSA-N 0 1 526.589 4.944 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)c2c1 ZINC000035164322 554037824 /nfs/dbraw/zinc/03/78/24/554037824.db2.gz UIIJGMFAMSZPJQ-LJAQVGFWSA-N 0 1 526.589 4.944 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)Cc3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164333 554037778 /nfs/dbraw/zinc/03/77/78/554037778.db2.gz QOGAAPLLJXWUKW-MUUNZHRXSA-N 0 1 524.573 4.713 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)Cc3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164335 554037732 /nfs/dbraw/zinc/03/77/32/554037732.db2.gz QOGAAPLLJXWUKW-NDEPHWFRSA-N 0 1 524.573 4.713 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035164337 554037756 /nfs/dbraw/zinc/03/77/56/554037756.db2.gz UKYJAPHNIVYRAI-MUUNZHRXSA-N 0 1 512.562 4.641 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035164339 554037832 /nfs/dbraw/zinc/03/78/32/554037832.db2.gz UKYJAPHNIVYRAI-NDEPHWFRSA-N 0 1 512.562 4.641 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164925 554038813 /nfs/dbraw/zinc/03/88/13/554038813.db2.gz XYMWVPLEMLVPNI-AREMUKBSSA-N 0 1 510.546 4.784 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164928 554038832 /nfs/dbraw/zinc/03/88/32/554038832.db2.gz XYMWVPLEMLVPNI-SANMLTNESA-N 0 1 510.546 4.784 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035165142 554039266 /nfs/dbraw/zinc/03/92/66/554039266.db2.gz MYLCYEDPIVNYMA-AREMUKBSSA-N 0 1 516.525 4.851 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035165144 554039206 /nfs/dbraw/zinc/03/92/06/554039206.db2.gz MYLCYEDPIVNYMA-SANMLTNESA-N 0 1 516.525 4.851 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035165273 554039540 /nfs/dbraw/zinc/03/95/40/554039540.db2.gz WCKQXSVYBVFABA-RUZDIDTESA-N 0 1 513.506 4.611 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035165275 554039875 /nfs/dbraw/zinc/03/98/75/554039875.db2.gz WCKQXSVYBVFABA-VWLOTQADSA-N 0 1 513.506 4.611 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035165277 554039899 /nfs/dbraw/zinc/03/98/99/554039899.db2.gz KTZFGUHYZGEBMG-RUZDIDTESA-N 0 1 513.506 4.611 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035165279 554039883 /nfs/dbraw/zinc/03/98/83/554039883.db2.gz KTZFGUHYZGEBMG-VWLOTQADSA-N 0 1 513.506 4.611 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035165392 554040069 /nfs/dbraw/zinc/04/00/69/554040069.db2.gz YKFYBKXYHSUQFH-RUZDIDTESA-N 0 1 513.506 4.611 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035165394 554040062 /nfs/dbraw/zinc/04/00/62/554040062.db2.gz YKFYBKXYHSUQFH-VWLOTQADSA-N 0 1 513.506 4.611 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035165396 554040239 /nfs/dbraw/zinc/04/02/39/554040239.db2.gz ASHGAZZWBOXEPM-RUZDIDTESA-N 0 1 513.506 4.611 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035165398 554040082 /nfs/dbraw/zinc/04/00/82/554040082.db2.gz ASHGAZZWBOXEPM-VWLOTQADSA-N 0 1 513.506 4.611 40 30 KJEBMN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000038205372 554274427 /nfs/dbraw/zinc/27/44/27/554274427.db2.gz NIBSGYJSFDSHKX-YNRIFVMWSA-N 0 1 521.610 4.955 40 30 KJEBMN C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C1=O ZINC000053275966 554330685 /nfs/dbraw/zinc/33/06/85/554330685.db2.gz OSMBYEYPUVLOPW-RIYZIHGNSA-N 0 1 538.167 4.578 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000059090267 554372658 /nfs/dbraw/zinc/37/26/58/554372658.db2.gz PJONBMPSQAEFRT-SANMLTNESA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000059090269 554372643 /nfs/dbraw/zinc/37/26/43/554372643.db2.gz PJONBMPSQAEFRT-AREMUKBSSA-N 0 1 527.533 4.914 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059090306 554372959 /nfs/dbraw/zinc/37/29/59/554372959.db2.gz HKLLWQKCHOPSDI-MHZLTWQESA-N 0 1 540.572 4.793 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059090308 554372827 /nfs/dbraw/zinc/37/28/27/554372827.db2.gz HKLLWQKCHOPSDI-HHHXNRCGSA-N 0 1 540.572 4.793 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000059090309 554372802 /nfs/dbraw/zinc/37/28/02/554372802.db2.gz PMGPVFYRMKDWNU-MHZLTWQESA-N 0 1 528.561 4.720 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000059090310 554372903 /nfs/dbraw/zinc/37/29/03/554372903.db2.gz PMGPVFYRMKDWNU-HHHXNRCGSA-N 0 1 528.561 4.720 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059090424 554373254 /nfs/dbraw/zinc/37/32/54/554373254.db2.gz BRZUNHZHUVPUMX-MUUNZHRXSA-N 0 1 570.598 4.801 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059090427 554373301 /nfs/dbraw/zinc/37/33/01/554373301.db2.gz BRZUNHZHUVPUMX-NDEPHWFRSA-N 0 1 570.598 4.801 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000059090429 554373248 /nfs/dbraw/zinc/37/32/48/554373248.db2.gz GZBNQYLTHRCLEQ-MUUNZHRXSA-N 0 1 558.587 4.729 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000059090432 554373180 /nfs/dbraw/zinc/37/31/80/554373180.db2.gz GZBNQYLTHRCLEQ-NDEPHWFRSA-N 0 1 558.587 4.729 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3cccc(O)c3)c2c1 ZINC000059090453 554373629 /nfs/dbraw/zinc/37/36/29/554373629.db2.gz FYDZLMMHBZFPQQ-HHHXNRCGSA-N 0 1 528.561 4.720 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000059090454 554373448 /nfs/dbraw/zinc/37/34/48/554373448.db2.gz FYDZLMMHBZFPQQ-MHZLTWQESA-N 0 1 528.561 4.720 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000059090455 554373491 /nfs/dbraw/zinc/37/34/91/554373491.db2.gz VCHFAVZYZNVPLN-HHHXNRCGSA-N 0 1 528.561 4.720 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000059090457 554373552 /nfs/dbraw/zinc/37/35/52/554373552.db2.gz VCHFAVZYZNVPLN-MHZLTWQESA-N 0 1 528.561 4.720 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091295 554375518 /nfs/dbraw/zinc/37/55/18/554375518.db2.gz SMOUKUIHJZEQDU-AREMUKBSSA-N 0 1 528.536 4.923 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091296 554375469 /nfs/dbraw/zinc/37/54/69/554375469.db2.gz SMOUKUIHJZEQDU-SANMLTNESA-N 0 1 528.536 4.923 40 30 KJEBMN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091337 554376101 /nfs/dbraw/zinc/37/61/01/554376101.db2.gz NGAPZNYZVGVZOH-AREMUKBSSA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091338 554376220 /nfs/dbraw/zinc/37/62/20/554376220.db2.gz NGAPZNYZVGVZOH-SANMLTNESA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000059091392 554376442 /nfs/dbraw/zinc/37/64/42/554376442.db2.gz OLLFTQQOVXUYHI-SANMLTNESA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000059091393 554376400 /nfs/dbraw/zinc/37/64/00/554376400.db2.gz OLLFTQQOVXUYHI-AREMUKBSSA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000059091394 554376345 /nfs/dbraw/zinc/37/63/45/554376345.db2.gz NEBGDAIOONAOFD-SANMLTNESA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000059091395 554376507 /nfs/dbraw/zinc/37/65/07/554376507.db2.gz NEBGDAIOONAOFD-AREMUKBSSA-N 0 1 527.533 4.914 40 30 KJEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091411 554376383 /nfs/dbraw/zinc/37/63/83/554376383.db2.gz VRLBQFIYDDMPJO-MHZLTWQESA-N 0 1 540.572 4.793 40 30 KJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091412 554376740 /nfs/dbraw/zinc/37/67/40/554376740.db2.gz VRLBQFIYDDMPJO-HHHXNRCGSA-N 0 1 540.572 4.793 40 30 KJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000059091413 554376714 /nfs/dbraw/zinc/37/67/14/554376714.db2.gz GRIMBIOHGSYROR-MHZLTWQESA-N 0 1 528.561 4.720 40 30 KJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000059091414 554376621 /nfs/dbraw/zinc/37/66/21/554376621.db2.gz GRIMBIOHGSYROR-HHHXNRCGSA-N 0 1 528.561 4.720 40 30 KJEBMN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091421 554376689 /nfs/dbraw/zinc/37/66/89/554376689.db2.gz JAYPYMXFIVYQMJ-AREMUKBSSA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000059091422 554376763 /nfs/dbraw/zinc/37/67/63/554376763.db2.gz JAYPYMXFIVYQMJ-SANMLTNESA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3cccc(OC)c3)c2c1 ZINC000059091423 554376672 /nfs/dbraw/zinc/37/66/72/554376672.db2.gz HWBRQHGLEIRWGX-AREMUKBSSA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3cccc(OC)c3)c2c1 ZINC000059091424 554376628 /nfs/dbraw/zinc/37/66/28/554376628.db2.gz HWBRQHGLEIRWGX-SANMLTNESA-N 0 1 527.533 4.914 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000059091462 554377161 /nfs/dbraw/zinc/37/71/61/554377161.db2.gz IIPCWURBZPZTAD-AREMUKBSSA-N 0 1 543.532 4.620 40 30 KJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000059091463 554377197 /nfs/dbraw/zinc/37/71/97/554377197.db2.gz IIPCWURBZPZTAD-SANMLTNESA-N 0 1 543.532 4.620 40 30 KJEBMN C=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000059136073 554382038 /nfs/dbraw/zinc/38/20/38/554382038.db2.gz BHSCRSNXEIVQSE-JLHYYAGUSA-N 0 1 508.312 4.667 40 30 KJEBMN CCOc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC#N ZINC000059136307 554382314 /nfs/dbraw/zinc/38/23/14/554382314.db2.gz ZGJZSUGRTPVZTO-UKTHLTGXSA-N 0 1 504.337 4.561 40 30 KJEBMN C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136309 554382239 /nfs/dbraw/zinc/38/22/39/554382239.db2.gz SWZPCYXRSRVZDH-GXDHUFHOSA-N 0 1 503.349 4.671 40 30 KJEBMN CCOc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1OCC#N ZINC000059136315 554382297 /nfs/dbraw/zinc/38/22/97/554382297.db2.gz BNWMXBKPUHONFZ-UKTHLTGXSA-N 0 1 504.337 4.561 40 30 KJEBMN C#CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136320 554382291 /nfs/dbraw/zinc/38/22/91/554382291.db2.gz ZQHQDKPNKYIUMU-GXDHUFHOSA-N 0 1 503.349 4.671 40 30 KJEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC#N ZINC000059136371 554382684 /nfs/dbraw/zinc/38/26/84/554382684.db2.gz JXBBXSLJLRKPBR-RVDMUPIBSA-N 0 1 500.349 4.891 40 30 KJEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OCC(=O)OCC ZINC000059136406 554382623 /nfs/dbraw/zinc/38/26/23/554382623.db2.gz PWNRGZBXZGEGTG-QGOAFFKASA-N 0 1 512.559 4.566 40 30 KJEBMN O=[N+]([O-])c1ccc(Cl)c(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c1 ZINC000059418328 554394064 /nfs/dbraw/zinc/39/40/64/554394064.db2.gz PVLIPLFCQKGGJC-CVKSISIWSA-N 0 1 520.937 4.719 40 30 KJEBMN O=C1c2ccc3c4c(ccc(c42)C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)CC3 ZINC000059474914 554397087 /nfs/dbraw/zinc/39/70/87/554397087.db2.gz ZPGMTLPUFMXSCS-PGGKNCGUSA-N 0 1 500.146 4.799 40 30 KJEBMN O=[N+]([O-])c1cc(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCOCC4)n3)o2)ccc1Cl ZINC000059514508 554401575 /nfs/dbraw/zinc/40/15/75/554401575.db2.gz AAYMGCCJGNDGLQ-CVKSISIWSA-N 0 1 520.937 4.719 40 30 KJEBMN COc1ccc(NC(=O)C(N=Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)C(C)=O)cc1 ZINC000064460203 554511456 /nfs/dbraw/zinc/51/14/56/554511456.db2.gz XOKPGGOFPBSHOE-XAYXJRQQSA-N 0 1 535.409 4.798 40 30 KJEBMN COc1ccc(NC(=O)C(N=Nc2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)C(C)=O)cc1 ZINC000066128992 554528848 /nfs/dbraw/zinc/52/88/48/554528848.db2.gz XKJGQWHILBFFSC-QUPMIFSKSA-N 0 1 548.593 4.806 40 30 KJEBMN COC(=O)[C@@H](C(=O)C(=O)Nc1n[nH]c(=S)[nH]1)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000073352194 553653591 /nfs/dbraw/zinc/65/35/91/553653591.db2.gz VEKOERAWPIQDHH-LJQANCHMSA-N 0 1 545.606 4.557 40 30 KJEBMN C[C@@H]1C[C@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532710 553702728 /nfs/dbraw/zinc/70/27/28/553702728.db2.gz ZPMAWOUOEWBKPI-YFNKSVMNSA-N 0 1 523.743 4.583 40 30 KJEBMN C[C@H]1C[C@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532712 553702764 /nfs/dbraw/zinc/70/27/64/553702764.db2.gz ZPMAWOUOEWBKPI-OEMFJLHTSA-N 0 1 523.743 4.583 40 30 KJEBMN C[C@@H]1C[C@@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532715 553702828 /nfs/dbraw/zinc/70/28/28/553702828.db2.gz ZPMAWOUOEWBKPI-GMKZXUHWSA-N 0 1 523.743 4.583 40 30 KJEBMN C[C@H]1C[C@@H](OC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532717 553702793 /nfs/dbraw/zinc/70/27/93/553702793.db2.gz ZPMAWOUOEWBKPI-QPTUXGOLSA-N 0 1 523.743 4.583 40 30 KJEBMN CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O ZINC000097939737 553760841 /nfs/dbraw/zinc/76/08/41/553760841.db2.gz VWSCDOWIYZDYOF-YLNNLZOCSA-N 0 1 554.621 4.844 40 30 KJEBMN CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O ZINC000097939739 553760818 /nfs/dbraw/zinc/76/08/18/553760818.db2.gz VWSCDOWIYZDYOF-QDKQFYOWSA-N 0 1 554.621 4.844 40 30 KJEBMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000097965926 553906215 /nfs/dbraw/zinc/90/62/15/553906215.db2.gz CRJWEEUOQJZPSD-SSEXGKCCSA-N 0 1 548.643 4.840 40 30 KJEBMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000097965927 553906107 /nfs/dbraw/zinc/90/61/07/553906107.db2.gz CRJWEEUOQJZPSD-PMERELPUSA-N 0 1 548.643 4.840 40 30 KJEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3s2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000097980694 553990282 /nfs/dbraw/zinc/99/02/82/553990282.db2.gz WEPVOIKVFTTZIS-VUTHCHCSSA-N 0 1 564.737 4.771 40 30 KJEBMN Cc1cc(C=NNc2nc3ccccc3s2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000097980694 553990280 /nfs/dbraw/zinc/99/02/80/553990280.db2.gz WEPVOIKVFTTZIS-VUTHCHCSSA-N 0 1 564.737 4.771 40 30 KJEBMN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NN=C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000097982645 554004358 /nfs/dbraw/zinc/00/43/58/554004358.db2.gz NMNKQIUFGMFEDE-MTDXEUNCSA-N 0 1 543.403 4.623 40 30 KJEBMN COc1ccc(NN=C(C(C)=O)C(=O)Nc2ccccc2Cl)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000097982651 554004374 /nfs/dbraw/zinc/00/43/74/554004374.db2.gz KCENLTNNGULHGL-XAYXJRQQSA-N 0 1 579.860 4.908 40 30 KJEBMN CCOc1ccc(NS(=O)(=O)c2cc(NN=C(C(=O)OC)c3nc4ccccc4[nH]3)ccc2OC)cc1Br ZINC000097982652 554004310 /nfs/dbraw/zinc/00/43/10/554004310.db2.gz YURHZKKKRPNBFN-WMMMYUQOSA-N 0 1 602.467 4.523 40 30 KJEBMN CCCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000097983711 554011049 /nfs/dbraw/zinc/01/10/49/554011049.db2.gz BNPFJTOHLAAJEZ-CNPYVQQSSA-N 0 1 575.304 4.701 40 30 KJEBMN Cc1nn2c(nc(N3CCOCC3)c3ccccc32)c1C=NNc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000097984180 554014659 /nfs/dbraw/zinc/01/46/59/554014659.db2.gz MBKTVIMLUYJONG-FDAWAROLSA-N 0 1 614.688 4.799 40 30 KJEBMN C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000100055424 554196209 /nfs/dbraw/zinc/19/62/09/554196209.db2.gz PGQMHOXWIJMJON-XNTDXEJSSA-N 0 1 522.218 4.608 40 30 KJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-] ZINC000100102767 554219939 /nfs/dbraw/zinc/21/99/39/554219939.db2.gz RVBNHMUFPGJSSZ-FOKLQQMPSA-N 0 1 518.345 4.946 40 30 KJEBMN C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1Br ZINC000100103575 554220290 /nfs/dbraw/zinc/22/02/90/554220290.db2.gz YKMCUCNNRGKIDY-XNTDXEJSSA-N 0 1 536.245 4.916 40 30 KJEBMN C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H]1C ZINC000100152875 554232287 /nfs/dbraw/zinc/23/22/87/554232287.db2.gz XMUPJLMNEOAPEF-LHZZAWLBSA-N 0 1 573.657 4.643 40 30 KJEBMN C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 ZINC000100152880 554232201 /nfs/dbraw/zinc/23/22/01/554232201.db2.gz XMUPJLMNEOAPEF-UTAHIEMPSA-N 0 1 573.657 4.643 40 30 KJEBMN C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H](C)C1 ZINC000100152965 554232234 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40 30 KJEBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N ZINC000409408907 1067135500 /nfs/dbraw/zinc/13/55/00/1067135500.db2.gz SBDOAIYOOJDLKI-MTJSOVHGSA-N 0 1 565.367 4.602 40 30 KJEBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1C ZINC000409409489 1067135015 /nfs/dbraw/zinc/13/50/15/1067135015.db2.gz VQCDKYHZWVNXPO-ULJHMMPZSA-N 0 1 511.578 4.601 40 30 KJEBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1C#N ZINC000409410133 1067133639 /nfs/dbraw/zinc/13/36/39/1067133639.db2.gz ZFSYMGPFYARHRK-MTJSOVHGSA-N 0 1 518.367 4.760 40 30 KJEBMN CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(O)c(I)c1 ZINC001531318685 1067192475 /nfs/dbraw/zinc/19/24/75/1067192475.db2.gz QMVBPLIEJYDWOR-LSFURLLWSA-N 0 1 638.041 4.909 40 30 KJEBMN O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(I)c(O)c(I)c1 ZINC001531383172 1067197848 /nfs/dbraw/zinc/19/78/48/1067197848.db2.gz CHSQIYGPXWSXOH-WYMPLXKRSA-N 0 1 593.162 4.861 40 30 KJEBMN 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