smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([N-]N1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1Br ZINC000013788422 556736944 /nfs/dbraw/zinc/73/69/44/556736944.db2.gz UEPZMBBJZKZQCH-OXTPFRESSA-N -1 3 435.324 4.145 50 10 IICAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102758873 557384161 /nfs/dbraw/zinc/38/41/61/557384161.db2.gz PWGSGXKGZUSYKQ-TZRRMPRUSA-N -1 3 444.487 4.232 50 10 IICAHM O=C(N[C@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1[O-])c1cccnc1 ZINC000006457064 562946775 /nfs/dbraw/zinc/94/67/75/562946775.db2.gz MANLDORUDINMCM-LJQANCHMSA-N -1 3 434.839 4.416 50 10 IICAHM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000001217536 568740664 /nfs/dbraw/zinc/74/06/64/568740664.db2.gz FGQJPFZWWLIGRA-YVLHZVERSA-N -1 3 448.953 4.284 50 10 IICAHM O=C([N-]N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1ccccc1Br ZINC000001238001 568774386 /nfs/dbraw/zinc/77/43/86/568774386.db2.gz SVDQQYWTCOLVHL-ZROIWOOFSA-N -1 3 437.315 4.134 50 10 IICAHM COc1ccc(N2CCN(Cc3c4c(C(=O)c5ccco5)coc4ccc3[O-])CC2)cc1 ZINC000252509269 569188501 /nfs/dbraw/zinc/18/85/01/569188501.db2.gz YIYPPJZTKFKBPZ-UHFFFAOYSA-N -1 3 432.476 4.293 50 10 biogenic IICAHM CCOc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000020069318 569333180 /nfs/dbraw/zinc/33/31/80/569333180.db2.gz NKXRAMBQNGIYDP-JCYRPKCISA-N -1 3 444.487 4.232 50 10 IICAHM CCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214538 569579178 /nfs/dbraw/zinc/57/91/78/569579178.db2.gz HPLYTEAPOQZMLB-LJQANCHMSA-N -1 3 427.932 4.410 50 10 IICAHM O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)S/C1=C\c1ccccc1[O-] ZINC000002420885 132254194 /nfs/dbraw/zinc/25/41/94/132254194.db2.gz JQZOSHRFWALBRH-PDGQHHTCSA-N -1 3 433.455 4.204 50 10 IICAHM O=C([N-]N1C(=O)/C(=C\c2cccc3ccccc23)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001230925 555686624 /nfs/dbraw/zinc/68/66/24/555686624.db2.gz ZHIPEZJQQIQPKO-LDADJPATSA-N -1 3 435.486 4.294 50 10 IICAHM COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(OC)c(OC)c3)C2)c([O-])c1 ZINC000013121778 556474429 /nfs/dbraw/zinc/47/44/29/556474429.db2.gz LJZJYUMQIAGXKX-NRFANRHFSA-N -1 3 432.476 4.410 50 10 IICAHM COc1ccc([C@@H](NC(=O)Cc2ccccc2)c2ccc3cccnc3c2[O-])cc1OC ZINC000000855590 557831248 /nfs/dbraw/zinc/83/12/48/557831248.db2.gz VDNADKRFAFQSPT-XMMPIXPASA-N -1 3 428.488 4.406 50 10 IICAHM CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1OC ZINC000001028572 568653380 /nfs/dbraw/zinc/65/33/80/568653380.db2.gz POLLVMZFQDHLQU-GZTJUZNOSA-N -1 3 448.953 4.294 50 10 IICAHM COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)c1 ZINC000002278048 569218036 /nfs/dbraw/zinc/21/80/36/569218036.db2.gz LUHZVYHTXXUWRM-GDNBJRDFSA-N -1 3 449.351 4.004 50 10 IICAHM C[C@]12C(=O)N(c3ccc(Cl)cc3)C([O-])=C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069332 569333224 /nfs/dbraw/zinc/33/32/24/569333224.db2.gz GDRSKIHXMKXIFJ-PQNGQFLHSA-N -1 3 434.879 4.487 50 10 IICAHM COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000020071059 569333593 /nfs/dbraw/zinc/33/35/93/569333593.db2.gz JLBGWTJPMBEFJB-GBXCKJPGSA-N -1 3 430.460 4.430 50 10 IICAHM O=S(=O)(/C=C/c1ccccc1)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012757564 527157566 /nfs/dbraw/zinc/15/75/66/527157566.db2.gz WIHRGDWDKLGVMQ-CCEZHUSRSA-N -1 3 432.498 4.039 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1 ZINC000013893963 556328332 /nfs/dbraw/zinc/32/83/32/556328332.db2.gz KODFSBJCSWBVOF-MFOYZWKCSA-N -1 3 449.301 4.274 50 10 IICAHM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000013575220 556525281 /nfs/dbraw/zinc/52/52/81/556525281.db2.gz SCYQZWFWWYTENA-AQTBWJFISA-N -1 3 428.535 4.021 50 10 IICAHM O=C(N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-])c1cccnc1 ZINC000006456950 557156112 /nfs/dbraw/zinc/15/61/12/557156112.db2.gz HQTBWFTVQLAQHH-LJQANCHMSA-N -1 3 434.839 4.416 50 10 IICAHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000102722819 557369239 /nfs/dbraw/zinc/36/92/39/557369239.db2.gz OBCHLMTVSZBEEC-YPAWHYETSA-N -1 3 434.879 4.405 50 10 IICAHM CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214537 569579154 /nfs/dbraw/zinc/57/91/54/569579154.db2.gz HPLYTEAPOQZMLB-IBGZPJMESA-N -1 3 427.932 4.410 50 10 IICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000102708919 557367581 /nfs/dbraw/zinc/36/75/81/557367581.db2.gz OXOJCPIGDKKQKH-DSNGMDLFSA-N -1 3 441.531 4.421 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)S1 ZINC000009057222 569175101 /nfs/dbraw/zinc/17/51/01/569175101.db2.gz VGIKCDFOOPOLOR-YVLHZVERSA-N -1 3 431.311 4.135 50 10 IICAHM CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3[O-])=NN12 ZINC000010213984 569579066 /nfs/dbraw/zinc/57/90/66/569579066.db2.gz VRRWGIXZYYGJBR-GOSISDBHSA-N -1 3 428.330 4.120 50 10 IICAHM CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000010213969 569579126 /nfs/dbraw/zinc/57/91/26/569579126.db2.gz VRRWGIXZYYGJBR-SFHVURJKSA-N -1 3 428.330 4.120 50 10 IICAHM CCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc([O-])c(CN3CCOCC3)c21 ZINC000038428435 556612638 /nfs/dbraw/zinc/61/26/38/556612638.db2.gz YHCKWSJYNLQHTM-UHFFFAOYSA-N -1 3 428.916 4.307 50 10 IICAHM [O-]c1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1 ZINC000019791479 556915227 /nfs/dbraw/zinc/91/52/27/556915227.db2.gz QQJDDMSRVPMFDK-UHFFFAOYSA-N -1 3 429.280 4.491 50 10 IICAHM CCOc1ccccc1C(=O)[N-]N1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 ZINC000000669063 557131913 /nfs/dbraw/zinc/13/19/13/557131913.db2.gz BUHQPGDSBOIRQW-HSZRJFAPSA-N -1 3 430.508 4.063 50 10 IICAHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000102711809 557373712 /nfs/dbraw/zinc/37/37/12/557373712.db2.gz MTHKDCZYNZGXGA-WXFUMESZSA-N -1 3 427.504 4.112 50 10 IICAHM Cc1c(C)c(C)c(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)c(C)c1C ZINC000012999128 568897997 /nfs/dbraw/zinc/89/79/97/568897997.db2.gz YLQQMHNSDZUDHS-UHFFFAOYSA-N -1 3 430.979 4.054 50 10 IICAHM CCOc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000036058301 521038772 /nfs/dbraw/zinc/03/87/72/521038772.db2.gz NKXRAMBQNGIYDP-FXSPECFOSA-N -1 3 444.487 4.232 50 10 IICAHM Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2[O-])n1C[C@@H]1CCCO1 ZINC000055073495 556733641 /nfs/dbraw/zinc/73/36/41/556733641.db2.gz GYIRHAQKVGHMAY-NRFANRHFSA-N -1 3 438.597 4.395 50 10 IICAHM CC(=O)Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(Br)c(C)c3)c2=O)c1 ZINC000103646280 557440440 /nfs/dbraw/zinc/44/04/40/557440440.db2.gz XDDWWFQKFFMNIR-WOJGMQOQSA-N -1 3 427.302 4.434 50 10 IICAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000001301014 568779026 /nfs/dbraw/zinc/77/90/26/568779026.db2.gz JHMPAKQWPKPPJL-GDNBJRDFSA-N -1 3 449.351 4.004 50 10 IICAHM O=C(c1ccccc1)N1CCN(Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000012937064 568866072 /nfs/dbraw/zinc/86/60/72/568866072.db2.gz LLHOJUQVLPIJAS-UHFFFAOYSA-N -1 3 425.326 4.266 50 10 IICAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000245326472 568915095 /nfs/dbraw/zinc/91/50/95/568915095.db2.gz KRWAHTYTUHKDKY-UBFVSLLYSA-N -1 3 441.531 4.366 50 10 IICAHM O=C([N-]N1C(=O)/C(=C\C=C\c2ccco2)SC1=S)c1ccccc1Br ZINC000008870234 569480582 /nfs/dbraw/zinc/48/05/82/569480582.db2.gz UEPZMBBJZKZQCH-HNBAAQFOSA-N -1 3 435.324 4.145 50 10 IICAHM Cc1ccc(C(=O)N2N=C(c3ccccc3[N-]S(C)(=O)=O)C[C@H]2c2ccccc2O)cc1 ZINC000009060553 569499481 /nfs/dbraw/zinc/49/94/81/569499481.db2.gz PVJZBIBQTDIGMF-QFIPXVFZSA-N -1 3 449.532 4.064 50 10 IICAHM CCOc1cc(Cl)c(Cl)c([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1[O-] ZINC000009333882 569523209 /nfs/dbraw/zinc/52/32/09/569523209.db2.gz NYAOIZJXJZAAAS-INIZCTEOSA-N -1 3 428.341 4.001 50 10 IICAHM CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21 ZINC000010214544 569579195 /nfs/dbraw/zinc/57/91/95/569579195.db2.gz QIXGUKNPPJHIPW-LJQANCHMSA-N -1 3 427.932 4.410 50 10 IICAHM O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)S/C1=C/c1ccc([O-])cc1 ZINC000009009500 132300470 /nfs/dbraw/zinc/30/04/70/132300470.db2.gz FAORAXVXIFVYNL-LDADJPATSA-N -1 3 433.455 4.204 50 10 IICAHM C[C@]12C(=O)N(c3ccc(Cl)cc3)C([O-])=C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000034771400 555892667 /nfs/dbraw/zinc/89/26/67/555892667.db2.gz GDRSKIHXMKXIFJ-YZUZCNPQSA-N -1 3 434.879 4.487 50 10 IICAHM COc1cccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)c1 ZINC000013688620 556278414 /nfs/dbraw/zinc/27/84/14/556278414.db2.gz UZPSXYDGWDBEIS-XMMPIXPASA-N -1 3 431.488 4.390 50 10 IICAHM CN(C)c1ccc([C@@H]2NC[C@@H](CSc3nnc([N-]c4ccccc4F)s3)O2)cc1 ZINC000058982942 556793655 /nfs/dbraw/zinc/79/36/55/556793655.db2.gz XQBTUJHSMBRAFY-MAUKXSAKSA-N -1 3 431.562 4.266 50 10 IICAHM CCOC(=O)C1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192768 556996717 /nfs/dbraw/zinc/99/67/17/556996717.db2.gz MDUCLGVZHOAMGA-OAQYLSRUSA-N -1 3 425.916 4.353 50 10 IICAHM COc1ccccc1N1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2[O-])CC1 ZINC000252480065 569186179 /nfs/dbraw/zinc/18/61/79/569186179.db2.gz BTUFKBRIOPVAJS-UHFFFAOYSA-N -1 3 432.476 4.293 50 10 biogenic IICAHM CC(C)(C)OC(=O)NC1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2[O-])CC1 ZINC000253412638 569265837 /nfs/dbraw/zinc/26/58/37/569265837.db2.gz RPCUZWREKPUPPS-UHFFFAOYSA-N -1 3 440.496 4.452 50 10 biogenic IICAHM COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c1OC ZINC000009908158 569573161 /nfs/dbraw/zinc/57/31/61/569573161.db2.gz XPVOFAOSVHCNEU-MHWRWJLKSA-N -1 3 448.953 4.212 50 10 IICAHM COc1ccc(N2CCN(Cc3nc(=O)c4c(-c5cccs5)csc4[n-]3)CC2)cc1 ZINC000013637538 132352243 /nfs/dbraw/zinc/35/22/43/132352243.db2.gz LJNZQUQHPIUGLA-UHFFFAOYSA-N -1 3 438.578 4.044 50 10 IICAHM Cc1cc(C(=O)CSc2nc3n[nH]cc3c(=O)[n-]2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000012520822 526214123 /nfs/dbraw/zinc/21/41/23/526214123.db2.gz JRXHDHUHYKECNL-UHFFFAOYSA-N -1 3 447.442 4.048 50 10 IICAHM CCSc1nnc2c(n1)O[C@@H](c1cc(O)c([O-])c(Br)c1)Nc1ccccc1-2 ZINC000001084866 555626616 /nfs/dbraw/zinc/62/66/16/555626616.db2.gz KYCYSBQFDBFWTJ-INIZCTEOSA-N -1 3 447.314 4.327 50 10 IICAHM O=C(NN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)ccc1[O-])c1ccccc1 ZINC000002748786 555809744 /nfs/dbraw/zinc/80/97/44/555809744.db2.gz OJNVRZAMQFOENJ-IBGZPJMESA-N -1 3 438.281 4.066 50 10 IICAHM COc1cccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)c1 ZINC000013688623 556278320 /nfs/dbraw/zinc/27/83/20/556278320.db2.gz UZPSXYDGWDBEIS-DEOSSOPVSA-N -1 3 431.488 4.390 50 10 IICAHM COc1cccc2c([O-])c([C@H](c3cc(OC)c(OC)c(OC)c3)N3CCOCC3)ccc12 ZINC000013682079 556557364 /nfs/dbraw/zinc/55/73/64/556557364.db2.gz SSFIEIOTSKJDQZ-QHCPKHFHSA-N -1 3 439.508 4.001 50 10 IICAHM CCOc1ccccc1C(=O)[N-]N1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 ZINC000000669061 557131763 /nfs/dbraw/zinc/13/17/63/557131763.db2.gz BUHQPGDSBOIRQW-QHCPKHFHSA-N -1 3 430.508 4.063 50 10 IICAHM Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794016 563022994 /nfs/dbraw/zinc/02/29/94/563022994.db2.gz SBTCWIIEIIEGOT-UHFFFAOYSA-N -1 3 447.457 4.465 50 10 IICAHM CCCN1C(=O)/C(=C\c2cc(I)c([O-])c(OCC)c2)SC1=S ZINC000009234117 569513911 /nfs/dbraw/zinc/51/39/11/569513911.db2.gz LTMYJJZIMMQTNU-XYOKQWHBSA-N -1 3 449.335 4.007 50 10 IICAHM [O-]c1cc(O)ccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccncc1 ZINC000010215386 569579245 /nfs/dbraw/zinc/57/92/45/569579245.db2.gz DNRVDJJKJFVXHV-WIYYLYMNSA-N -1 3 438.281 4.498 50 10 IICAHM COc1ccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)cc1 ZINC000020650281 525210910 /nfs/dbraw/zinc/21/09/10/525210910.db2.gz XUTKTGHCVGGBNI-DEOSSOPVSA-N -1 3 431.488 4.390 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)S1 ZINC000013940812 556338312 /nfs/dbraw/zinc/33/83/12/556338312.db2.gz SSHYLKKCVYEJFF-ZDLGFXPLSA-N -1 3 445.338 4.443 50 10 IICAHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000102711807 557373793 /nfs/dbraw/zinc/37/37/93/557373793.db2.gz MTHKDCZYNZGXGA-RBZQAINGSA-N -1 3 427.504 4.112 50 10 IICAHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000137797266 568909145 /nfs/dbraw/zinc/90/91/45/568909145.db2.gz OBCHLMTVSZBEEC-FDFHNCONSA-N -1 3 434.879 4.405 50 10 IICAHM [O-]c1c([C@H](c2ccccn2)N2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12 ZINC000020192799 569355790 /nfs/dbraw/zinc/35/57/90/569355790.db2.gz IDQVGMPCYJZAHV-HSZRJFAPSA-N -1 3 431.927 4.295 50 10 IICAHM [O-]c1c([C@@H](c2ccccn2)N2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12 ZINC000004450570 556296821 /nfs/dbraw/zinc/29/68/21/556296821.db2.gz IDQVGMPCYJZAHV-QHCPKHFHSA-N -1 3 431.927 4.295 50 10 IICAHM CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000015799938 556552744 /nfs/dbraw/zinc/55/27/44/556552744.db2.gz ALQVMBWQMJOFCS-RQZCQDPDSA-N -1 3 432.954 4.448 50 10 IICAHM O=C(N[C@@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1[O-])c1cccnc1 ZINC000006457063 562946803 /nfs/dbraw/zinc/94/68/03/562946803.db2.gz MANLDORUDINMCM-IBGZPJMESA-N -1 3 434.839 4.416 50 10 IICAHM O=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc([O-])c(O)c2o1 ZINC000019370055 568989266 /nfs/dbraw/zinc/98/92/66/568989266.db2.gz OAUHFVDXKZCKHD-UHFFFAOYSA-N -1 3 442.515 4.111 50 10 biogenic IICAHM CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065298016 569131856 /nfs/dbraw/zinc/13/18/56/569131856.db2.gz MUXHXDRZGNEOFO-QFIPXVFZSA-N -1 3 441.959 4.307 50 10 biogenic IICAHM O=C(c1coc2ccc([O-])c(CN3CCN(Cc4cccnc4)CC3)c12)c1ccccc1 ZINC000252497632 569288066 /nfs/dbraw/zinc/28/80/66/569288066.db2.gz QLKAACWZSZZVHH-UHFFFAOYSA-N -1 3 427.504 4.082 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)S1 ZINC000001132162 555645099 /nfs/dbraw/zinc/64/50/99/555645099.db2.gz RBSQBOICCBDZBV-MFOYZWKCSA-N -1 3 449.301 4.274 50 10 IICAHM CCOC(=O)c1c(C)oc2c1c(CN1CCN(C(=O)OCC)CC1)c([O-])c1ccccc21 ZINC000019901762 556942079 /nfs/dbraw/zinc/94/20/79/556942079.db2.gz ATHDXGIEWLVIJY-UHFFFAOYSA-N -1 3 440.496 4.051 50 10 IICAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000102708915 557367642 /nfs/dbraw/zinc/36/76/42/557367642.db2.gz OXOJCPIGDKKQKH-CCDWMCETSA-N -1 3 441.531 4.421 50 10 IICAHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c1 ZINC000102715625 557374955 /nfs/dbraw/zinc/37/49/55/557374955.db2.gz VVTKWUUSERNDRC-RBZQAINGSA-N -1 3 427.504 4.112 50 10 IICAHM COc1ccc([C@H](NC(=O)Cc2ccccc2)c2ccc3cccnc3c2[O-])cc1OC ZINC000000855589 557831203 /nfs/dbraw/zinc/83/12/03/557831203.db2.gz VDNADKRFAFQSPT-DEOSSOPVSA-N -1 3 428.488 4.406 50 10 IICAHM O=C([N-]N1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1ccccc1Br ZINC000001250126 568774861 /nfs/dbraw/zinc/77/48/61/568774861.db2.gz XZFWNQDHYHKFMF-ZROIWOOFSA-N -1 3 437.315 4.134 50 10 IICAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@@H](c1ccccc1O)N2 ZINC000015830178 568841491 /nfs/dbraw/zinc/84/14/91/568841491.db2.gz VCVCJAGXEZAHKD-SFHVURJKSA-N -1 3 443.931 4.224 50 10 biogenic IICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000064775589 568954727 /nfs/dbraw/zinc/95/47/27/568954727.db2.gz UPGAWQMIJZZZCO-IBGZPJMESA-N -1 3 443.931 4.224 50 10 biogenic IICAHM CC(=C\c1ccccc1)/C=C1/SC(=S)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016890246 569165361 /nfs/dbraw/zinc/16/53/61/569165361.db2.gz IHPZFENKKAZOAP-QKIOLIMFSA-N -1 3 425.491 4.087 50 10 IICAHM C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000089921961 569167791 /nfs/dbraw/zinc/16/77/91/569167791.db2.gz VAOZHFOARDPBBC-LPTQZCDUSA-N -1 3 441.959 4.035 50 10 IICAHM C[C@]12C(=O)N(c3ccc(Cl)cc3)C([O-])=C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069328 569333253 /nfs/dbraw/zinc/33/32/53/569333253.db2.gz GDRSKIHXMKXIFJ-ZFGGDYGUSA-N -1 3 434.879 4.487 50 10 IICAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc(Cl)c1 ZINC000008951931 569489940 /nfs/dbraw/zinc/48/99/40/569489940.db2.gz YFYGUQPHEGPDPG-ODLFYWEKSA-N -1 3 430.913 4.424 50 10 IICAHM COc1ccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)cc1 ZINC000020650278 525380971 /nfs/dbraw/zinc/38/09/71/525380971.db2.gz XUTKTGHCVGGBNI-XMMPIXPASA-N -1 3 431.488 4.390 50 10 IICAHM CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc([O-])c3C(=O)[C@@H]12 ZINC000008445493 556179849 /nfs/dbraw/zinc/17/98/49/556179849.db2.gz RHXQREPTELGYAS-URZXTNSESA-N -1 3 434.444 4.084 50 10 IICAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102711931 557374107 /nfs/dbraw/zinc/37/41/07/557374107.db2.gz SUZLDVKKXHHIIA-KMDXXIMOSA-N -1 3 427.504 4.112 50 10 IICAHM O=C([N-]N1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)c1cccnc1 ZINC000001242724 568774710 /nfs/dbraw/zinc/77/47/10/568774710.db2.gz WDUVHTZGHXGWNJ-MOSHPQCFSA-N -1 3 447.541 4.207 50 10 IICAHM COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000001298827 568778549 /nfs/dbraw/zinc/77/85/49/568778549.db2.gz SCYQZWFWWYTENA-QGOAFFKASA-N -1 3 428.535 4.021 50 10 IICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@@H](c1ccccc1[O-])N2 ZINC000065297905 569131836 /nfs/dbraw/zinc/13/18/36/569131836.db2.gz OUBNMWSWVYDQIG-QFIPXVFZSA-N -1 3 437.540 4.263 50 10 biogenic IICAHM CN(C(=O)c1cccc(C(=O)NCc2cc(Br)ccc2[O-])c1)c1ccccc1 ZINC000253418133 569266564 /nfs/dbraw/zinc/26/65/64/569266564.db2.gz JXGJBAFROPPMSJ-UHFFFAOYSA-N -1 3 439.309 4.361 50 10 IICAHM COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)c1 ZINC000008819158 569477070 /nfs/dbraw/zinc/47/70/70/569477070.db2.gz JDXTWRUONYLZEP-AQTBWJFISA-N -1 3 428.535 4.021 50 10 IICAHM [O-]c1cc(O)ccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccncc1 ZINC000010215384 569579207 /nfs/dbraw/zinc/57/92/07/569579207.db2.gz DNRVDJJKJFVXHV-GHTZIAJQSA-N -1 3 438.281 4.498 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)S1 ZINC000013895824 556329243 /nfs/dbraw/zinc/32/92/43/556329243.db2.gz JCVBCEDIEHEPCW-YVLHZVERSA-N -1 3 431.311 4.135 50 10 IICAHM COc1cccc2c([O-])c([C@@H](c3cc(OC)c(OC)c(OC)c3)N3CCOCC3)ccc12 ZINC000013682076 556557469 /nfs/dbraw/zinc/55/74/69/556557469.db2.gz SSFIEIOTSKJDQZ-HSZRJFAPSA-N -1 3 439.508 4.001 50 10 IICAHM CN(C)c1ccc([C@@H]2NC[C@H](CSc3nnc([N-]c4ccccc4F)s3)O2)cc1 ZINC000058982949 556793700 /nfs/dbraw/zinc/79/37/00/556793700.db2.gz XQBTUJHSMBRAFY-CRAIPNDOSA-N -1 3 431.562 4.266 50 10 IICAHM COc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3ccccc3[O-])N2)cc1OC ZINC000053363255 568866572 /nfs/dbraw/zinc/86/65/72/568866572.db2.gz CLEAOMNBWGEQGZ-KBMIEXCESA-N -1 3 432.476 4.361 50 10 IICAHM CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000008763547 569474382 /nfs/dbraw/zinc/47/43/82/569474382.db2.gz BBFSIEPNQMJCNX-NEOBQEPSSA-N -1 3 425.491 4.087 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)S1 ZINC000001137148 555647409 /nfs/dbraw/zinc/64/74/09/555647409.db2.gz HRSQYDQPWORHHB-MFOYZWKCSA-N -1 3 449.301 4.274 50 10 IICAHM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000003123189 556840658 /nfs/dbraw/zinc/84/06/58/556840658.db2.gz YJTGQKYNIMTIJJ-UHFFFAOYSA-N -1 3 436.942 4.250 50 10 IICAHM CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc([O-])c(CN3CCOCC3)c21 ZINC000068755248 556849747 /nfs/dbraw/zinc/84/97/47/556849747.db2.gz XJWRIIBRANNLOI-UHFFFAOYSA-N -1 3 428.916 4.307 50 10 IICAHM COc1ccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCN(C)CC2)cc1 ZINC000022936638 557053067 /nfs/dbraw/zinc/05/30/67/557053067.db2.gz BVVQKWQUXFVHKM-RUZDIDTESA-N -1 3 444.531 4.306 50 10 IICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102711939 557373978 /nfs/dbraw/zinc/37/39/78/557373978.db2.gz SUZLDVKKXHHIIA-TZRRMPRUSA-N -1 3 427.504 4.112 50 10 IICAHM CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2c(CN2CCCCC2)c1[O-] ZINC000010037807 569577517 /nfs/dbraw/zinc/57/75/17/569577517.db2.gz ARXCFFLPAFCSFB-UHFFFAOYSA-N -1 3 430.508 4.295 50 10 IICAHM O=C(NN1C(=O)c2ccccc2N[C@H]1c1cc(Br)ccc1[O-])c1ccccc1 ZINC000002748787 555809677 /nfs/dbraw/zinc/80/96/77/555809677.db2.gz OJNVRZAMQFOENJ-LJQANCHMSA-N -1 3 438.281 4.066 50 10 IICAHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1C)[C@H]2c1ccc(N(C)C)cc1 ZINC000011907990 556374247 /nfs/dbraw/zinc/37/42/47/556374247.db2.gz HZKSZEJINJBVJV-DSNGMDLFSA-N -1 3 441.531 4.421 50 10 IICAHM COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccc(OC)c(OC)c3)C2)c([O-])c1 ZINC000013121779 556474482 /nfs/dbraw/zinc/47/44/82/556474482.db2.gz LJZJYUMQIAGXKX-OAQYLSRUSA-N -1 3 432.476 4.410 50 10 IICAHM CN(Cc1ccc(N2CCOCC2)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[n-]1 ZINC000023936259 557126546 /nfs/dbraw/zinc/12/65/46/557126546.db2.gz UOELUFKZTJLWMP-UHFFFAOYSA-N -1 3 446.576 4.120 50 10 IICAHM O=C([N-]N1C(=O)/C(=C/c2cccs2)SC1=S)c1ccccc1Br ZINC000000970088 568647327 /nfs/dbraw/zinc/64/73/27/568647327.db2.gz BFNFEKPMJDRHPD-WQLSENKSSA-N -1 3 425.354 4.057 50 10 IICAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000095630005 568819029 /nfs/dbraw/zinc/81/90/29/568819029.db2.gz PHMDQFHXSRWGJF-ZLNRFVROSA-N -1 3 447.922 4.457 50 10 IICAHM CCc1cc2c(C)cc(=O)oc2c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1[O-] ZINC000013062037 132343817 /nfs/dbraw/zinc/34/38/17/132343817.db2.gz IJBKDTAUGNOIAR-UHFFFAOYSA-N -1 3 447.457 4.105 50 10 IICAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000001209908 555681807 /nfs/dbraw/zinc/68/18/07/555681807.db2.gz OKXCHESEHSFJPR-GDNBJRDFSA-N -1 3 449.351 4.004 50 10 IICAHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229977092 557834408 /nfs/dbraw/zinc/83/44/08/557834408.db2.gz KRWAHTYTUHKDKY-ISJGIBHGSA-N -1 3 441.531 4.366 50 10 IICAHM COCc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c([O-])c2ncccc12 ZINC000020439842 563024883 /nfs/dbraw/zinc/02/48/83/563024883.db2.gz BFGOXHNTJJACFU-UHFFFAOYSA-N -1 3 431.458 4.428 50 10 IICAHM CCN(Cc1cc(Br)ccc1[O-])C(=O)C1(c2ccc(F)cc2)CCOCC1 ZINC000084774824 568801250 /nfs/dbraw/zinc/80/12/50/568801250.db2.gz RVDCDMHPJFOKQX-UHFFFAOYSA-N -1 3 436.321 4.391 50 10 IICAHM C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000089921966 569167737 /nfs/dbraw/zinc/16/77/37/569167737.db2.gz VAOZHFOARDPBBC-IPHXSNPTSA-N -1 3 441.959 4.035 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)S1 ZINC000001152613 555657337 /nfs/dbraw/zinc/65/73/37/555657337.db2.gz GXGFYEVWPUYUHD-MFOYZWKCSA-N -1 3 449.301 4.274 50 10 IICAHM COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccccc2Br)C1=O ZINC000001208906 555681688 /nfs/dbraw/zinc/68/16/88/555681688.db2.gz DYUJASKLDVLUKX-GDNBJRDFSA-N -1 3 449.351 4.004 50 10 IICAHM CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc([O-])c(CN3CCOCC3)c21 ZINC000020437105 563024807 /nfs/dbraw/zinc/02/48/07/563024807.db2.gz MOYCVQNAQRFXAY-UHFFFAOYSA-N -1 3 440.565 4.185 50 10 IICAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102758870 568621594 /nfs/dbraw/zinc/62/15/94/568621594.db2.gz PWGSGXKGZUSYKQ-KMDXXIMOSA-N -1 3 444.487 4.232 50 10 IICAHM COc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3ccccc3[O-])N2)cc1OC ZINC000053363258 568866570 /nfs/dbraw/zinc/86/65/70/568866570.db2.gz CLEAOMNBWGEQGZ-DFBJGRDBSA-N -1 3 432.476 4.361 50 10 IICAHM O=C(c1ccsc1)c1coc2ccc([O-])c(CN3CCN(Cc4cccnc4)CC3)c21 ZINC000253413794 568903294 /nfs/dbraw/zinc/90/32/94/568903294.db2.gz VRJUAVYFIANTQC-UHFFFAOYSA-N -1 3 433.533 4.144 50 10 IICAHM COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000020071056 569333615 /nfs/dbraw/zinc/33/36/15/569333615.db2.gz JLBGWTJPMBEFJB-RDPSFJRHSA-N -1 3 430.460 4.430 50 10 IICAHM CCOc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245311322 569502641 /nfs/dbraw/zinc/50/26/41/569502641.db2.gz NKXRAMBQNGIYDP-UMFSSWHCSA-N -1 3 444.487 4.232 50 10 IICAHM CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1[O-] ZINC000009333884 569523257 /nfs/dbraw/zinc/52/32/57/569523257.db2.gz NYAOIZJXJZAAAS-MRXNPFEDSA-N -1 3 428.341 4.001 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)S1 ZINC000009434623 569534775 /nfs/dbraw/zinc/53/47/75/569534775.db2.gz OGKWCMGPFHUFQF-MFOYZWKCSA-N -1 3 449.301 4.274 50 10 IICAHM CCc1ccc(N2N=C(C)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1 ZINC000015659891 556867056 /nfs/dbraw/zinc/86/70/56/556867056.db2.gz OIFXMQMATHDQBP-DEDYPNTBSA-N -1 3 425.444 4.199 50 10 IICAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc(N(C)C)cc3)c2)cc1 ZINC000018215362 557252672 /nfs/dbraw/zinc/25/26/72/557252672.db2.gz HCKIWBBHBWGCGO-UHFFFAOYSA-N -1 3 437.565 4.100 50 10 IICAHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cn2cncn2)cc1 ZINC000100422636 557260519 /nfs/dbraw/zinc/26/05/19/557260519.db2.gz IITSXHCSFMFIAQ-QJOMJCCJSA-N -1 3 430.512 4.224 50 10 IICAHM [O-]c1cc(O)ccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@H]2c1ccncc1 ZINC000102829016 557394065 /nfs/dbraw/zinc/39/40/65/557394065.db2.gz DNRVDJJKJFVXHV-NQIIRXRSSA-N -1 3 438.281 4.498 50 10 IICAHM CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000016312113 568876657 /nfs/dbraw/zinc/87/66/57/568876657.db2.gz VNYOIGGGJNABRK-UDWIEESQSA-N -1 3 425.444 4.253 50 10 IICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000013940136 569321444 /nfs/dbraw/zinc/32/14/44/569321444.db2.gz QBKVGEIORPJMJK-MFOYZWKCSA-N -1 3 434.876 4.173 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)S1 ZINC000013943013 556340418 /nfs/dbraw/zinc/34/04/18/556340418.db2.gz AZOZGAYIOPMQAQ-YVLHZVERSA-N -1 3 431.311 4.135 50 10 IICAHM C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000252517915 556690993 /nfs/dbraw/zinc/69/09/93/556690993.db2.gz VAOZHFOARDPBBC-GQWLDOHISA-N -1 3 441.959 4.035 50 10 IICAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000137844045 556698738 /nfs/dbraw/zinc/69/87/38/556698738.db2.gz SUZLDVKKXHHIIA-RBZQAINGSA-N -1 3 427.504 4.112 50 10 IICAHM CN(C)c1ccc([C@H]2NC[C@H](CSc3nnc([N-]c4ccccc4F)s3)O2)cc1 ZINC000058982946 556793687 /nfs/dbraw/zinc/79/36/87/556793687.db2.gz XQBTUJHSMBRAFY-QAPCUYQASA-N -1 3 431.562 4.266 50 10 IICAHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c1 ZINC000226877801 557810137 /nfs/dbraw/zinc/81/01/37/557810137.db2.gz VVTKWUUSERNDRC-KMDXXIMOSA-N -1 3 427.504 4.112 50 10 IICAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001230972 555686589 /nfs/dbraw/zinc/68/65/89/555686589.db2.gz BEQIPWHEKFHQNN-GDNBJRDFSA-N -1 3 449.351 4.004 50 10 IICAHM CC(=O)Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(Br)c(C)c3)c2=O)c1 ZINC000008437851 556173960 /nfs/dbraw/zinc/17/39/60/556173960.db2.gz XDDWWFQKFFMNIR-WQRHYEAKSA-N -1 3 427.302 4.434 50 10 IICAHM Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794022 563023006 /nfs/dbraw/zinc/02/30/06/563023006.db2.gz XDQRGNXJRAWSSL-UHFFFAOYSA-N -1 3 427.932 4.408 50 10 IICAHM CC(=O)N1N=C(c2cccc(Br)c2)O[C@H]1c1cc(Br)ccc1[O-] ZINC000064819685 568966605 /nfs/dbraw/zinc/96/66/05/568966605.db2.gz FEXBYCKGYUQSSP-INIZCTEOSA-N -1 3 440.091 4.156 50 10 IICAHM COC(=O)CC1CCN(Cc2c3c(C(=O)c4ccc(OC)cc4)coc3ccc2[O-])CC1 ZINC000253412252 569265848 /nfs/dbraw/zinc/26/58/48/569265848.db2.gz QJTYOHCSNKSIIJ-UHFFFAOYSA-N -1 3 437.492 4.153 50 10 biogenic IICAHM O=c1c2ccccc2nc(-c2ccc(F)cc2)n1NCc1cc(Br)ccc1[O-] ZINC000027531285 569266044 /nfs/dbraw/zinc/26/60/44/569266044.db2.gz GLPQZIBNAVKXPB-UHFFFAOYSA-N -1 3 440.272 4.414 50 10 IICAHM CCSc1nnc2c(n1)O[C@H](c1cc(O)c([O-])c(Br)c1)Nc1ccccc1-2 ZINC000001084865 555626591 /nfs/dbraw/zinc/62/65/91/555626591.db2.gz KYCYSBQFDBFWTJ-MRXNPFEDSA-N -1 3 447.314 4.327 50 10 IICAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000013896871 556329754 /nfs/dbraw/zinc/32/97/54/556329754.db2.gz QQYOVEDPKONJCI-WQRHYEAKSA-N -1 3 430.913 4.424 50 10 IICAHM N=C1/C(=C/c2cc(Br)ccc2[O-])C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000015837701 556555947 /nfs/dbraw/zinc/55/59/47/556555947.db2.gz KEHVWXYTNWVLLX-HJDDMPKESA-N -1 3 433.331 4.354 50 10 IICAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccccc1Cl ZINC000016213270 556591058 /nfs/dbraw/zinc/59/10/58/556591058.db2.gz IUCMXVFUULMCKB-ODLFYWEKSA-N -1 3 430.913 4.424 50 10 IICAHM CN(C)c1ccc([C@H]2NC[C@@H](CSc3nnc([N-]c4ccccc4F)s3)O2)cc1 ZINC000058982938 556793811 /nfs/dbraw/zinc/79/38/11/556793811.db2.gz XQBTUJHSMBRAFY-YJBOKZPZSA-N -1 3 431.562 4.266 50 10 IICAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c1 ZINC000102715628 557374876 /nfs/dbraw/zinc/37/48/76/557374876.db2.gz VVTKWUUSERNDRC-WXFUMESZSA-N -1 3 427.504 4.112 50 10 IICAHM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1 ZINC000009670134 562975069 /nfs/dbraw/zinc/97/50/69/562975069.db2.gz DMROXKJYJAOOGW-UHFFFAOYSA-N -1 3 440.905 4.081 50 10 IICAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018102842 568833511 /nfs/dbraw/zinc/83/35/11/568833511.db2.gz PHMDQFHXSRWGJF-ZRBLBEILSA-N -1 3 447.922 4.457 50 10 IICAHM CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc([O-])c3C(=O)[C@H]12 ZINC000252428156 568919673 /nfs/dbraw/zinc/91/96/73/568919673.db2.gz RHXQREPTELGYAS-AZDCECEISA-N -1 3 434.444 4.084 50 10 IICAHM CCOC(=O)c1ccc(N2N=C(C)/C(=C\c3cc(Cl)c([O-])c(OCC)c3)C2=O)cc1 ZINC000010059827 569152272 /nfs/dbraw/zinc/15/22/72/569152272.db2.gz NYFQJEQXDRZTKH-LICLKQGHSA-N -1 3 428.872 4.427 50 10 IICAHM CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21 ZINC000010214546 569579134 /nfs/dbraw/zinc/57/91/34/569579134.db2.gz QIXGUKNPPJHIPW-IBGZPJMESA-N -1 3 427.932 4.410 50 10 IICAHM CCc1cc2c(C)cc(=O)oc2c(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1[O-] ZINC000022918392 523845598 /nfs/dbraw/zinc/84/55/98/523845598.db2.gz LTWWAZDOXVDRPW-UHFFFAOYSA-N -1 3 426.944 4.341 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)S1 ZINC000001157272 555659536 /nfs/dbraw/zinc/65/95/36/555659536.db2.gz RBHCQSARUOZTAA-YVLHZVERSA-N -1 3 431.311 4.135 50 10 IICAHM CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1OC ZINC000013601335 556532738 /nfs/dbraw/zinc/53/27/38/556532738.db2.gz POLLVMZFQDHLQU-BOPFTXTBSA-N -1 3 448.953 4.294 50 10 IICAHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000136132598 556688508 /nfs/dbraw/zinc/68/85/08/556688508.db2.gz MTHKDCZYNZGXGA-KMDXXIMOSA-N -1 3 427.504 4.112 50 10 IICAHM O=C(N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-])c1cccnc1 ZINC000006456944 557156104 /nfs/dbraw/zinc/15/61/04/557156104.db2.gz HQTBWFTVQLAQHH-IBGZPJMESA-N -1 3 434.839 4.416 50 10 IICAHM CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000001186727 568736459 /nfs/dbraw/zinc/73/64/59/568736459.db2.gz ALQVMBWQMJOFCS-MFOYZWKCSA-N -1 3 432.954 4.448 50 10 IICAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100726737 568838934 /nfs/dbraw/zinc/83/89/34/568838934.db2.gz PHMDQFHXSRWGJF-YTFSRNRJSA-N -1 3 447.922 4.457 50 10 IICAHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102721929 557368819 /nfs/dbraw/zinc/36/88/19/557368819.db2.gz KRWAHTYTUHKDKY-CCDWMCETSA-N -1 3 441.531 4.366 50 10 IICAHM [O-]c1cc(O)ccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccncc1 ZINC000102829015 557393969 /nfs/dbraw/zinc/39/39/69/557393969.db2.gz DNRVDJJKJFVXHV-RXVVDRJESA-N -1 3 438.281 4.498 50 10 IICAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1[O-])C[C@H](c1ccccc1O)N2 ZINC000015830176 568841453 /nfs/dbraw/zinc/84/14/53/568841453.db2.gz VCVCJAGXEZAHKD-GOSISDBHSA-N -1 3 443.931 4.224 50 10 biogenic IICAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245311668 568914508 /nfs/dbraw/zinc/91/45/08/568914508.db2.gz PWGSGXKGZUSYKQ-WXFUMESZSA-N -1 3 444.487 4.232 50 10 IICAHM CN(C)Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000002129122 569184307 /nfs/dbraw/zinc/18/43/07/569184307.db2.gz YINFMRAMOMNGQI-UHFFFAOYSA-N -1 3 442.265 4.096 50 10 biogenic IICAHM CO[C@]12C=C[C@H](CC1)[C@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc([O-])c3C(=O)[C@@H]12 ZINC000008445492 556179883 /nfs/dbraw/zinc/17/98/83/556179883.db2.gz RHXQREPTELGYAS-LNICELHZSA-N -1 3 434.444 4.084 50 10 IICAHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=S)N1c1ccccc1 ZINC000014008769 556353705 /nfs/dbraw/zinc/35/37/05/556353705.db2.gz QLZWVIGFWKRXGD-ZROIWOOFSA-N -1 3 439.299 4.403 50 10 IICAHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1C)[C@@H]2c1ccc(N(C)C)cc1 ZINC000011907989 556374348 /nfs/dbraw/zinc/37/43/48/556374348.db2.gz HZKSZEJINJBVJV-UBFVSLLYSA-N -1 3 441.531 4.421 50 10 IICAHM CCOC(=O)C1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192769 556996597 /nfs/dbraw/zinc/99/65/97/556996597.db2.gz MDUCLGVZHOAMGA-NRFANRHFSA-N -1 3 425.916 4.353 50 10 IICAHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000229977627 557834496 /nfs/dbraw/zinc/83/44/96/557834496.db2.gz OBCHLMTVSZBEEC-BHDDXSALSA-N -1 3 434.879 4.405 50 10 IICAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100726738 568838983 /nfs/dbraw/zinc/83/89/83/568838983.db2.gz PHMDQFHXSRWGJF-DNVJHFABSA-N -1 3 447.922 4.457 50 10 IICAHM COc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3ccccc3[O-])N2)cc1OC ZINC000053363256 568866566 /nfs/dbraw/zinc/86/65/66/568866566.db2.gz CLEAOMNBWGEQGZ-CLOONOSVSA-N -1 3 432.476 4.361 50 10 IICAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000230031934 569418159 /nfs/dbraw/zinc/41/81/59/569418159.db2.gz PWGSGXKGZUSYKQ-RBZQAINGSA-N -1 3 444.487 4.232 50 10 IICAHM O=C(NN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=S)c1ccccc1[O-] ZINC000008765873 569474825 /nfs/dbraw/zinc/47/48/25/569474825.db2.gz NTHDMIOVZHDKBY-NTEUORMPSA-N -1 3 435.324 4.337 50 10 IICAHM CN1c2ccccc2C(=O)N(Cc2ccco2)[C@@H]1c1cc(O)cc(Br)c1[O-] ZINC000070020135 556453143 /nfs/dbraw/zinc/45/31/43/556453143.db2.gz PLUAULKHCSKRLY-LJQANCHMSA-N -1 3 429.270 4.244 50 10 IICAHM N=C1/C(=C/c2cc(Br)ccc2[O-])C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000019996071 556957139 /nfs/dbraw/zinc/95/71/39/556957139.db2.gz YGAUHFXFADPETH-PBGDOYKQSA-N -1 3 426.295 4.459 50 10 IICAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102721934 557368939 /nfs/dbraw/zinc/36/89/39/557368939.db2.gz KRWAHTYTUHKDKY-DSNGMDLFSA-N -1 3 441.531 4.366 50 10 IICAHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102722815 557369214 /nfs/dbraw/zinc/36/92/14/557369214.db2.gz OBCHLMTVSZBEEC-BHIFYINESA-N -1 3 434.879 4.405 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)S1 ZINC000009057113 569174863 /nfs/dbraw/zinc/17/48/63/569174863.db2.gz YQZTUCIHFJDMJJ-MFOYZWKCSA-N -1 3 449.301 4.274 50 10 IICAHM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(OC)c2[O-])N3)C1 ZINC000008921389 569486779 /nfs/dbraw/zinc/48/67/79/569486779.db2.gz QEEPNMMTEFPSTA-INIZCTEOSA-N -1 3 437.905 4.059 50 10 IICAHM CCOc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245311321 569502623 /nfs/dbraw/zinc/50/26/23/569502623.db2.gz NKXRAMBQNGIYDP-MVERNJQCSA-N -1 3 444.487 4.232 50 10 IICAHM COc1ccc(-c2nc(CN3CCN(Cc4c([O-])ccc5ccncc54)CC3)cs2)cc1 ZINC000023612919 557101117 /nfs/dbraw/zinc/10/11/17/557101117.db2.gz NOVQBBHCPOIEPQ-UHFFFAOYSA-N -1 3 446.576 4.390 50 10 IICAHM CC(=Nc1ccc(Cn2cncn2)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100422626 557402506 /nfs/dbraw/zinc/40/25/06/557402506.db2.gz AOMFBBIJIAHHLM-ZHZULCJRSA-N -1 3 429.509 4.045 50 10 IICAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c1 ZINC000229969847 557834449 /nfs/dbraw/zinc/83/44/49/557834449.db2.gz VVTKWUUSERNDRC-TZRRMPRUSA-N -1 3 427.504 4.112 50 10 IICAHM CC(=O)N1N=C(c2cccc(Br)c2)O[C@@H]1c1cc(Br)ccc1[O-] ZINC000064819686 568966611 /nfs/dbraw/zinc/96/66/11/568966611.db2.gz FEXBYCKGYUQSSP-MRXNPFEDSA-N -1 3 440.091 4.156 50 10 IICAHM COc1cccc(N2CCN(Cc3c4c(C(=O)c5ccco5)coc4ccc3[O-])CC2)c1 ZINC000253413643 569265956 /nfs/dbraw/zinc/26/59/56/569265956.db2.gz VHPWSYBRBBUOGJ-UHFFFAOYSA-N -1 3 432.476 4.293 50 10 biogenic IICAHM COc1ccc(-c2cc(=O)oc3c2ccc([O-])c3CNCc2ccc(OC)c(OC)c2)cc1 ZINC000008769841 569475072 /nfs/dbraw/zinc/47/50/72/569475072.db2.gz SBEADWVAHJCXII-UHFFFAOYSA-N -1 3 447.487 4.481 50 10 biogenic IICAHM COc1cccc(-n2c(CN(C)Cc3ccc(OC)cc3[O-])nnc2SCC(C)C)c1 ZINC000012246805 525746857 /nfs/dbraw/zinc/74/68/57/525746857.db2.gz CBCLTOMJESDOJO-UHFFFAOYSA-N -1 3 442.585 4.370 50 10 IICAHM O=C(NN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)c1ccccc1[O-] ZINC000001202929 555679382 /nfs/dbraw/zinc/67/93/82/555679382.db2.gz VYULSCJENNCUES-ZSOIEALJSA-N -1 3 425.318 4.245 50 10 IICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013895802 556329340 /nfs/dbraw/zinc/32/93/40/556329340.db2.gz VLZOSASOKZOFAT-MFOYZWKCSA-N -1 3 434.876 4.173 50 10 IICAHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1C)[C@H]2c1ccc(N(C)C)cc1 ZINC000137680111 556698067 /nfs/dbraw/zinc/69/80/67/556698067.db2.gz HZKSZEJINJBVJV-CCDWMCETSA-N -1 3 441.531 4.421 50 10 IICAHM CN(Cc1ccc(Cl)s1)Cc1c([O-])c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000058157563 556763037 /nfs/dbraw/zinc/76/30/37/556763037.db2.gz JHHNURIXPMCARP-UHFFFAOYSA-N -1 3 430.957 4.365 50 10 IICAHM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(OC)c2[O-])N3)C1 ZINC000008921393 569486803 /nfs/dbraw/zinc/48/68/03/569486803.db2.gz QEEPNMMTEFPSTA-MRXNPFEDSA-N -1 3 437.905 4.059 50 10 IICAHM Cc1ccc(C(=O)N2N=C(c3ccccc3[N-]S(C)(=O)=O)C[C@@H]2c2ccccc2O)cc1 ZINC000009060554 569499473 /nfs/dbraw/zinc/49/94/73/569499473.db2.gz PVJZBIBQTDIGMF-JOCHJYFZSA-N -1 3 449.532 4.064 50 10 IICAHM O=C([N-]N1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S)c1cccnc1 ZINC000001242723 555687545 /nfs/dbraw/zinc/68/75/45/555687545.db2.gz WDUVHTZGHXGWNJ-DEDYPNTBSA-N -1 3 447.541 4.207 50 10 IICAHM Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3c([O-])ccc4ccccc43)CC2)c1C ZINC000019902734 556942343 /nfs/dbraw/zinc/94/23/43/556942343.db2.gz NOMBSCUOMMXUCE-UHFFFAOYSA-N -1 3 438.593 4.286 50 10 IICAHM COc1ccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCN(C)CC2)cc1 ZINC000022936641 557053028 /nfs/dbraw/zinc/05/30/28/557053028.db2.gz BVVQKWQUXFVHKM-VWLOTQADSA-N -1 3 444.531 4.306 50 10 IICAHM C[C@]12C(=O)N(c3ccc(Cl)cc3)C([O-])=C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000103561156 557438964 /nfs/dbraw/zinc/43/89/64/557438964.db2.gz GDRSKIHXMKXIFJ-AWRGLXIESA-N -1 3 434.879 4.487 50 10 IICAHM Cn1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c2ccccc21 ZINC000008682610 562961759 /nfs/dbraw/zinc/96/17/59/562961759.db2.gz KLRBDTKKXWMEAU-YVLHZVERSA-N -1 3 427.938 4.378 50 10 IICAHM Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4cc(Br)ccc4[O-])C3=N)S2)cc1 ZINC000008721907 569471777 /nfs/dbraw/zinc/47/17/77/569471777.db2.gz HNYUUPHVMMZQHE-AJUKGGFZSA-N -1 3 441.310 4.131 50 10 IICAHM Cn1c(-c2ccccc2)cnc1SCC(=O)NCc1cc(Cl)c2cccnc2c1[O-] ZINC000012427792 527016861 /nfs/dbraw/zinc/01/68/61/527016861.db2.gz PZOLTFSMEBZRFR-UHFFFAOYSA-N -1 3 438.940 4.403 50 10 IICAHM O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)c1ccccc1[O-] ZINC000002898242 555860198 /nfs/dbraw/zinc/86/01/98/555860198.db2.gz JYSJQIHURMNOAN-AUWJEWJLSA-N -1 3 425.318 4.245 50 10 IICAHM COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(CN4CCN(C)CC4)c32)cc1Cl ZINC000019794014 563022959 /nfs/dbraw/zinc/02/29/59/563022959.db2.gz NBCVZKRGGNFLRF-UHFFFAOYSA-N -1 3 443.931 4.109 50 10 IICAHM O=C([N-]N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001230926 568758527 /nfs/dbraw/zinc/75/85/27/568758527.db2.gz ZHIPEZJQQIQPKO-PDGQHHTCSA-N -1 3 435.486 4.294 50 10 IICAHM Cc1oc2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)NC1CCCC1 ZINC000019794044 569329422 /nfs/dbraw/zinc/32/94/22/569329422.db2.gz SHZVTFMFLSTVAW-UHFFFAOYSA-N -1 3 447.579 4.437 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1 ZINC000001149166 555655565 /nfs/dbraw/zinc/65/55/65/555655565.db2.gz FQOQXFLHXROERE-ZDLGFXPLSA-N -1 3 445.338 4.443 50 10 IICAHM Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2[O-])n1C[C@H]1CCCO1 ZINC000055073500 556733454 /nfs/dbraw/zinc/73/34/54/556733454.db2.gz GYIRHAQKVGHMAY-OAQYLSRUSA-N -1 3 438.597 4.395 50 10 IICAHM [O-]c1c(Br)cc(Br)cc1C1=NNC(c2ccncc2)=CS1 ZINC000025560535 557214676 /nfs/dbraw/zinc/21/46/76/557214676.db2.gz UEXVDMDNWNYAKS-UHFFFAOYSA-N -1 3 427.121 4.309 50 10 IICAHM Cc1cc(C(=O)COC(=O)c2ccc([O-])cc2O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000013118071 562984557 /nfs/dbraw/zinc/98/45/57/562984557.db2.gz WPJHSZHAINKIHI-UHFFFAOYSA-N -1 3 431.391 4.146 50 10 IICAHM CCn1nccc1-c1csc(S(=O)(=O)[N-]Cc2ccc(N3CCCCC3)cc2)c1 ZINC000065112470 569108019 /nfs/dbraw/zinc/10/80/19/569108019.db2.gz SDNQWCQDLYCRAS-UHFFFAOYSA-N -1 3 430.599 4.100 50 10 IICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@H](c1ccccc1[O-])N2 ZINC000065297908 569131797 /nfs/dbraw/zinc/13/17/97/569131797.db2.gz OUBNMWSWVYDQIG-JOCHJYFZSA-N -1 3 437.540 4.263 50 10 biogenic IICAHM CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065298018 569131849 /nfs/dbraw/zinc/13/18/49/569131849.db2.gz MUXHXDRZGNEOFO-JOCHJYFZSA-N -1 3 441.959 4.307 50 10 biogenic IICAHM COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000020071064 569333521 /nfs/dbraw/zinc/33/35/21/569333521.db2.gz JLBGWTJPMBEFJB-HYBUGGRVSA-N -1 3 430.460 4.430 50 10 IICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S1 ZINC000009434527 569534692 /nfs/dbraw/zinc/53/46/92/569534692.db2.gz OCARPJBRKXSVJT-YVLHZVERSA-N -1 3 431.311 4.135 50 10 IICAHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c(C)n1-c1ccncc1 ZINC000008451353 132282337 /nfs/dbraw/zinc/28/23/37/132282337.db2.gz RBXVTBRREZJBBJ-HYARGMPZSA-N -1 3 444.560 4.444 50 10 IICAHM COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc(Cl)ccc3[O-])CC2)c1 ZINC000012387303 523628584 /nfs/dbraw/zinc/62/85/84/523628584.db2.gz FUNNMOFEJRSCRH-UHFFFAOYSA-N -1 3 444.959 4.334 50 10 IICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000013897913 556330261 /nfs/dbraw/zinc/33/02/61/556330261.db2.gz XWMZUBFJXUDDHJ-MFOYZWKCSA-N -1 3 434.876 4.173 50 10 IICAHM CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc([O-])c3C(=O)[C@H]12 ZINC000252428157 568919700 /nfs/dbraw/zinc/91/97/00/568919700.db2.gz RHXQREPTELGYAS-BRBRRYBQSA-N -1 3 434.444 4.084 50 10 IICAHM COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1 ZINC000020071062 569333565 /nfs/dbraw/zinc/33/35/65/569333565.db2.gz JLBGWTJPMBEFJB-YKSBVNFPSA-N -1 3 430.460 4.430 50 10 IICAHM CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009075882 569500213 /nfs/dbraw/zinc/50/02/13/569500213.db2.gz IHPZFENKKAZOAP-YMGXUNRSSA-N -1 3 425.491 4.087 50 10 IICAHM CN1c2ccccc2C(=O)N(Cc2ccco2)[C@H]1c1cc(O)cc(Br)c1[O-] ZINC000070020137 569528799 /nfs/dbraw/zinc/52/87/99/569528799.db2.gz PLUAULKHCSKRLY-IBGZPJMESA-N -1 3 429.270 4.244 50 10 IICAHM O=C([N-]N1C(=O)/C(=C\c2cccs2)SC1=S)c1ccccc1Br ZINC000008440017 556176193 /nfs/dbraw/zinc/17/61/93/556176193.db2.gz BFNFEKPMJDRHPD-XYOKQWHBSA-N -1 3 425.354 4.057 50 10 IICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013895847 556329249 /nfs/dbraw/zinc/32/92/49/556329249.db2.gz JNZLFENXLMGLTP-ZDLGFXPLSA-N -1 3 430.913 4.342 50 10 IICAHM COc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3ccccc3[O-])N2)cc1OC ZINC000053363257 568866578 /nfs/dbraw/zinc/86/65/78/568866578.db2.gz CLEAOMNBWGEQGZ-UQBPGWFLSA-N -1 3 432.476 4.361 50 10 IICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000064775590 568954711 /nfs/dbraw/zinc/95/47/11/568954711.db2.gz UPGAWQMIJZZZCO-LJQANCHMSA-N -1 3 443.931 4.224 50 10 biogenic IICAHM C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000252517916 569189291 /nfs/dbraw/zinc/18/92/91/569189291.db2.gz VAOZHFOARDPBBC-NQERJWCQSA-N -1 3 441.959 4.035 50 10 IICAHM