smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000002188410 551788396 /nfs/dbraw/zinc/78/83/96/551788396.db2.gz VKEBJWKWROELIG-XGHXRCDJSA-N 0 2 578.282 4.029 40 0 KIABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002188412 551788420 /nfs/dbraw/zinc/78/84/20/551788420.db2.gz VKEBJWKWROELIG-DPWKNNTCSA-N 0 2 578.282 4.029 40 0 KIABLN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nc(OC)n1 ZINC000003094456 552286981 /nfs/dbraw/zinc/28/69/81/552286981.db2.gz BLHQRAGSVRXADJ-UHFFFAOYSA-N 0 2 582.060 4.429 40 0 KIABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)nn1 ZINC000003207153 552304863 /nfs/dbraw/zinc/30/48/63/552304863.db2.gz UUMBBULKQFGHNU-UHFFFAOYSA-N 0 2 534.044 4.281 40 0 KIABLN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000003612878 552392064 /nfs/dbraw/zinc/39/20/64/552392064.db2.gz PQHLRGARXNPFCF-UHFFFAOYSA-N 0 2 576.505 4.129 40 0 investigational KIABLN COc1ccc(OC)c(S(=O)(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)c1 ZINC000003839992 291844624 /nfs/dbraw/zinc/84/46/24/291844624.db2.gz OMGAWZLQJTTZSE-GAWSVZDRSA-N 0 2 506.646 4.215 40 0 biogenic,in-vitro KIABLN N=C(NC(=N)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)Nc1ccc(Br)cc1 ZINC000004362835 552458212 /nfs/dbraw/zinc/45/82/12/552458212.db2.gz YUKJXGXFIYHWNG-UHFFFAOYSA-N 0 2 539.419 4.176 40 0 KIABLN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(OCC)c(NC(=O)c3ccco3)cc2OCC)cc1 ZINC000006088646 552530395 /nfs/dbraw/zinc/53/03/95/552530395.db2.gz IOFABKILQQCCLI-UHFFFAOYSA-N 0 2 502.545 4.307 40 0 KIABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)cc2)s1 ZINC000006088680 552530478 /nfs/dbraw/zinc/53/04/78/552530478.db2.gz VORYQUFLKVQWDY-UHFFFAOYSA-N 0 2 503.009 4.301 40 0 KIABLN COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006088750 552530438 /nfs/dbraw/zinc/53/04/38/552530438.db2.gz HDZOMSIVGBUNEV-QJOMJCCJSA-N 0 2 534.619 4.362 40 0 KIABLN COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088775 552530648 /nfs/dbraw/zinc/53/06/48/552530648.db2.gz DIBYMAKKXWWCSX-XLNRJJMWSA-N 0 2 534.619 4.362 40 0 KIABLN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5cc(C)ccn54)cs3)cc2)nc(OC)n1 ZINC000006088956 552531088 /nfs/dbraw/zinc/53/10/88/552531088.db2.gz VLJRTMARIISRBN-UHFFFAOYSA-N 0 2 537.627 4.426 40 0 KIABLN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(SCc4ccccc4)s3)cc2)nc(OC)n1 ZINC000006142837 552544296 /nfs/dbraw/zinc/54/42/96/552544296.db2.gz OZOKTYZOSCUHRO-UHFFFAOYSA-N 0 2 590.734 4.169 40 0 KIABLN COc1cc(Br)c([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)cc4Br)OC[C@@]32O)cc1OC ZINC000008382294 291840399 /nfs/dbraw/zinc/84/03/99/291840399.db2.gz YJBXPWORXXQARM-FHIZRCNDSA-N 0 2 560.235 4.436 40 0 biogenic,in-vitro KIABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000008424434 553013584 /nfs/dbraw/zinc/01/35/84/553013584.db2.gz PGQCIGAQWNRWBJ-NQUDRAQSSA-N 0 2 584.311 4.090 40 0 KIABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1cccs1 ZINC000008424435 553013587 /nfs/dbraw/zinc/01/35/87/553013587.db2.gz PGQCIGAQWNRWBJ-FVLHSZHDSA-N 0 2 584.311 4.090 40 0 KIABLN COc1ccc(Nc2nc(Nc3nccs3)nc(Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2)cc1 ZINC000008863641 553170570 /nfs/dbraw/zinc/17/05/70/553170570.db2.gz UZDDSFFZMWSCMK-UHFFFAOYSA-N 0 2 501.576 4.365 40 0 KIABLN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2)c1 ZINC000012402416 553362794 /nfs/dbraw/zinc/36/27/94/553362794.db2.gz REJIUDUQBNUMRJ-UUOWRZLLSA-N 0 2 508.662 4.094 40 0 KIABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(OC)c(C(=O)N3CCC(C)CC3)c1)CCCC2 ZINC000014396930 553514848 /nfs/dbraw/zinc/51/48/48/553514848.db2.gz SOSDHBCMCWAWJS-UHFFFAOYSA-N 0 2 506.646 4.095 40 0 KIABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)sc2c1CCCC2 ZINC000014400564 553515434 /nfs/dbraw/zinc/51/54/34/553515434.db2.gz BGCYVHBQGZEURG-UHFFFAOYSA-N 0 2 520.673 4.485 40 0 KIABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016607795 553569029 /nfs/dbraw/zinc/56/90/29/553569029.db2.gz NJMSAXXLZUMLAT-UIOOFZCWSA-N 0 2 518.577 4.473 40 0 KIABLN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(Cc3ccccc3Cl)c(=O)[nH]1)CCC2 ZINC000016777229 553581629 /nfs/dbraw/zinc/58/16/29/553581629.db2.gz YILDZPJJCSBNAR-UHFFFAOYSA-N 0 2 505.021 4.279 40 0 KIABLN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccccc1F ZINC000016789413 553582481 /nfs/dbraw/zinc/58/24/81/553582481.db2.gz CKOGVTULTCLCAA-UHFFFAOYSA-N 0 2 518.621 4.092 40 0 KIABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(Cl)c1Cl ZINC000020110875 553693790 /nfs/dbraw/zinc/69/37/90/553693790.db2.gz UQJMFHWHBRSQFT-UHFFFAOYSA-N 0 2 517.416 4.010 40 0 KIABLN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000026114244 553816160 /nfs/dbraw/zinc/81/61/60/553816160.db2.gz XOINAEPSCNGCAN-UHFFFAOYSA-N 0 2 519.670 4.366 40 0 KIABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cc(Br)cc3C)cc2)nc(C)n1 ZINC000028284377 553841579 /nfs/dbraw/zinc/84/15/79/553841579.db2.gz JXOGWMZOZDXJCK-UHFFFAOYSA-N 0 2 519.421 4.291 40 0 KIABLN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2)c1 ZINC000035898412 554091933 /nfs/dbraw/zinc/09/19/33/554091933.db2.gz REJIUDUQBNUMRJ-HOYKHHGWSA-N 0 2 508.662 4.094 40 0 KIABLN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 ZINC000044900045 554308532 /nfs/dbraw/zinc/30/85/32/554308532.db2.gz WHNDOMDWKLDDMU-UHFFFAOYSA-N 0 2 510.597 4.487 40 0 KIABLN O=C(COc1c(F)cc(Br)cc1F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000054360544 554349367 /nfs/dbraw/zinc/34/93/67/554349367.db2.gz DQGDQDMCLVVKDS-UHFFFAOYSA-N 0 2 504.334 4.002 40 0 KIABLN Cc1ccc(-c2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)cc1 ZINC000054363720 554349963 /nfs/dbraw/zinc/34/99/63/554349963.db2.gz SGSMLEAUNXTTAL-UHFFFAOYSA-N 0 2 501.615 4.423 40 0 KIABLN COc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2OC)c2c3c(cccc31)C(=O)N2 ZINC000059514615 554401561 /nfs/dbraw/zinc/40/15/61/554401561.db2.gz PKNRDTAVAKPMFJ-UHFFFAOYSA-N 0 2 524.576 4.056 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)cc1 ZINC000059852902 554453261 /nfs/dbraw/zinc/45/32/61/554453261.db2.gz HIDMLKJRQJLLOM-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)ccc2C)cc1 ZINC000059852976 554453313 /nfs/dbraw/zinc/45/33/13/554453313.db2.gz BZRXGBJGFXTNGF-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2C)cc1 ZINC000059853088 554453501 /nfs/dbraw/zinc/45/35/01/554453501.db2.gz MTLZRNOMFQNAMM-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000059923654 554473742 /nfs/dbraw/zinc/47/37/42/554473742.db2.gz XMMHANQPGIRVPV-UHFFFAOYSA-N 0 2 522.608 4.244 40 0 KIABLN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)ccc2C)c1 ZINC000060017915 554488546 /nfs/dbraw/zinc/48/85/46/554488546.db2.gz KNUDRVBTSIVBGD-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3Cl)cc2)n1 ZINC000060018196 554489067 /nfs/dbraw/zinc/48/90/67/554489067.db2.gz MDBXLIHLMPZDTO-UHFFFAOYSA-N 0 2 558.041 4.292 40 0 KIABLN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1NS(=O)(=O)c1ccccc1 ZINC000060028146 554490477 /nfs/dbraw/zinc/49/04/77/554490477.db2.gz GVLTUGANUFNBTJ-UHFFFAOYSA-N 0 2 522.608 4.244 40 0 KIABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)c(C)c1 ZINC000060028163 554490871 /nfs/dbraw/zinc/49/08/71/554490871.db2.gz GHKHMTHSYPCYBI-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccc(C)c(C)c2)cc1 ZINC000060028252 554491735 /nfs/dbraw/zinc/49/17/35/554491735.db2.gz JNXVTUFJYQMOTI-UHFFFAOYSA-N 0 2 579.704 4.345 40 0 KIABLN COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(Cl)cc2)cc1OC ZINC000060028264 554491803 /nfs/dbraw/zinc/49/18/03/554491803.db2.gz AFDCDPZZALGILN-UHFFFAOYSA-N 0 2 541.029 4.055 40 0 KIABLN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000060028267 554491793 /nfs/dbraw/zinc/49/17/93/554491793.db2.gz CPAAZEPYYGJKLC-UHFFFAOYSA-N 0 2 566.661 4.115 40 0 KIABLN CCOc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)S(=O)(=O)c1ccc(SC)cc1 ZINC000060028278 554491724 /nfs/dbraw/zinc/49/17/24/554491724.db2.gz OZURSYZSJFPMIJ-UHFFFAOYSA-N 0 2 619.787 4.434 40 0 KIABLN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2cc(C)cc(C)c2)cc1OC ZINC000060028279 554491706 /nfs/dbraw/zinc/49/17/06/554491706.db2.gz YNHAADBDJPQZNW-UHFFFAOYSA-N 0 2 537.638 4.281 40 0 KIABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)cc1C ZINC000060028528 554493192 /nfs/dbraw/zinc/49/31/92/554493192.db2.gz OBJCWVRHPGYAPE-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)c1 ZINC000060028651 554494323 /nfs/dbraw/zinc/49/43/23/554494323.db2.gz SAGSGPYBWYDPAX-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000060028724 554494962 /nfs/dbraw/zinc/49/49/62/554494962.db2.gz QUBIXDNBQVABNE-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)ccc2C)cc1 ZINC000060028833 554495840 /nfs/dbraw/zinc/49/58/40/554495840.db2.gz JZIODJZJJGYWSR-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000060042944 554497160 /nfs/dbraw/zinc/49/71/60/554497160.db2.gz UIEFGBNXVWJIJQ-UHFFFAOYSA-N 0 2 522.608 4.244 40 0 KIABLN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4)c3)cc2)n1 ZINC000060060602 554499796 /nfs/dbraw/zinc/49/97/96/554499796.db2.gz NQCNHULYCNFSAO-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1Cl ZINC000060060940 554501346 /nfs/dbraw/zinc/50/13/46/554501346.db2.gz SNCKVNXPAOEDRH-UHFFFAOYSA-N 0 2 558.041 4.292 40 0 KIABLN O=C(N[C@@H](N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1Br ZINC000070673170 553603497 /nfs/dbraw/zinc/60/34/97/553603497.db2.gz ZPHZXCOYKBDYRZ-NQCMUKECSA-N 0 2 519.654 4.156 40 0 KIABLN CCn1cc(-c2cc(-c3nc4c5c(ncn4n3)Oc3n[nH]c(C)c3C5c3cnn(C)c3)c3ccccc3n2)cn1 ZINC000097945500 553772693 /nfs/dbraw/zinc/77/26/93/553772693.db2.gz FUZFJZUKCLKVCW-QHCPKHFHSA-N 0 2 529.568 4.274 40 0 KIABLN CCn1cc(-c2cc(-c3nc4c5c(ncn4n3)Oc3n[nH]c(C)c3C5c3cnn(C)c3)c3ccccc3n2)cn1 ZINC000097945501 553772742 /nfs/dbraw/zinc/77/27/42/553772742.db2.gz FUZFJZUKCLKVCW-HSZRJFAPSA-N 0 2 529.568 4.274 40 0 KIABLN CCc1nnc(NS(=O)(=O)c2ccc(N3C(=S)N=NC3c3ccc(Cn4cc(Br)cn4)cc3)cc2)s1 ZINC000098007351 554063597 /nfs/dbraw/zinc/06/35/97/554063597.db2.gz HYUJHKXMXRLWMK-UHFFFAOYSA-N 0 2 603.553 4.445 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2)cc1 ZINC000100096104 554217034 /nfs/dbraw/zinc/21/70/34/554217034.db2.gz POSQMKBJGDXUNP-UHFFFAOYSA-N 0 2 528.637 4.305 40 0 KIABLN Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)S(C)(=O)=O)c1 ZINC000100096545 554217942 /nfs/dbraw/zinc/21/79/42/554217942.db2.gz JXIQHOAXJBXVNV-UHFFFAOYSA-N 0 2 556.691 4.471 40 0 KIABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000100174335 554239795 /nfs/dbraw/zinc/23/97/95/554239795.db2.gz CWHNVISACNFCOE-BUDOKORBSA-N 0 2 608.308 4.038 40 0 KIABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000100174338 554239860 /nfs/dbraw/zinc/23/98/60/554239860.db2.gz CWHNVISACNFCOE-OBXYEHHASA-N 0 2 608.308 4.038 40 0 KIABLN Cc1ccccc1C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5ccccc5C)C4)[nH]n3c(=O)c2C1 ZINC000100492977 554403533 /nfs/dbraw/zinc/40/35/33/554403533.db2.gz UZXVTXSVLHIQCQ-OAQYLSRUSA-N 0 2 509.610 4.270 40 0 KIABLN Cc1ccccc1C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)c5ccccc5C)C4)[nH]n3c(=O)c2C1 ZINC000100492981 554403418 /nfs/dbraw/zinc/40/34/18/554403418.db2.gz UZXVTXSVLHIQCQ-NRFANRHFSA-N 0 2 509.610 4.270 40 0 KIABLN Cc1ccc(C(=O)N2CCc3nc4cc([C@@H]5CCCN(C(=O)c6ccc(C)cc6)C5)[nH]n4c(=O)c3C2)cc1 ZINC000100492983 554403641 /nfs/dbraw/zinc/40/36/41/554403641.db2.gz BKPMGXIQYCGVPD-HSZRJFAPSA-N 0 2 509.610 4.270 40 0 KIABLN Cc1ccc(C(=O)N2CCc3nc4cc([C@H]5CCCN(C(=O)c6ccc(C)cc6)C5)[nH]n4c(=O)c3C2)cc1 ZINC000100492986 554403318 /nfs/dbraw/zinc/40/33/18/554403318.db2.gz BKPMGXIQYCGVPD-QHCPKHFHSA-N 0 2 509.610 4.270 40 0 KIABLN Cc1cccc(C(=O)N2CCc3nc4cc([C@@H]5CCCN(C(=O)c6cccc(C)c6)C5)[nH]n4c(=O)c3C2)c1 ZINC000100493007 554403456 /nfs/dbraw/zinc/40/34/56/554403456.db2.gz RYDLPJCCHFNPSZ-HSZRJFAPSA-N 0 2 509.610 4.270 40 0 KIABLN Cc1cccc(C(=O)N2CCc3nc4cc([C@H]5CCCN(C(=O)c6cccc(C)c6)C5)[nH]n4c(=O)c3C2)c1 ZINC000100493008 554403646 /nfs/dbraw/zinc/40/36/46/554403646.db2.gz RYDLPJCCHFNPSZ-QHCPKHFHSA-N 0 2 509.610 4.270 40 0 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CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000101037255 554566459 /nfs/dbraw/zinc/56/64/59/554566459.db2.gz LKTZYIMCJYJYGP-UHFFFAOYSA-N 0 2 588.115 4.469 40 0 KIABLN COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2cccnc2)cc1 ZINC000101037401 554566918 /nfs/dbraw/zinc/56/69/18/554566918.db2.gz ZGTMETFLYDOKAF-UHFFFAOYSA-N 0 2 579.689 4.326 40 0 KIABLN O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101037404 554566854 /nfs/dbraw/zinc/56/68/54/554566854.db2.gz BILWMXSYBXGBHS-UHFFFAOYSA-N 0 2 549.663 4.317 40 0 KIABLN COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccccn2)cc1 ZINC000101037433 554566879 /nfs/dbraw/zinc/56/68/79/554566879.db2.gz STQXCIQLIUQUKB-UHFFFAOYSA-N 0 2 579.689 4.326 40 0 KIABLN CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C21SCC(=O)N1c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000101319115 554726658 /nfs/dbraw/zinc/72/66/58/554726658.db2.gz VZJJMVBTJCFDCR-MUUNZHRXSA-N 0 2 536.606 4.133 40 0 KIABLN 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/nfs/dbraw/zinc/45/44/30/571454430.db2.gz KMORKIOEJFQTDY-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)cc1 ZINC000140028818 571454442 /nfs/dbraw/zinc/45/44/42/571454442.db2.gz CKEJBGBPTGUTIK-UHFFFAOYSA-N 0 2 558.041 4.292 40 0 KIABLN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)n1 ZINC000140132407 571455372 /nfs/dbraw/zinc/45/53/72/571455372.db2.gz MRBMSYNBWGOEHW-UHFFFAOYSA-N 0 2 558.041 4.292 40 0 KIABLN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)c1 ZINC000140339831 571455565 /nfs/dbraw/zinc/45/55/65/571455565.db2.gz QUNKJBYUWLIATR-UHFFFAOYSA-N 0 2 551.650 4.256 40 0 KIABLN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1NS(=O)(=O)c1ccccc1 ZINC000140359285 571455690 /nfs/dbraw/zinc/45/56/90/571455690.db2.gz SIDUSAIEOZTKSX-UHFFFAOYSA-N 0 2 522.608 4.244 40 0 KIABLN CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 ZINC000150350510 571461932 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OEISBOZCSLSLDW-UHFFFAOYSA-N 0 2 539.458 4.047 40 0 KIABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1I ZINC000225112072 571648581 /nfs/dbraw/zinc/64/85/81/571648581.db2.gz YFVWWWQZZBUYPD-UHFFFAOYSA-N 0 2 507.762 4.273 40 0 KIABLN COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1I ZINC000225209089 571658163 /nfs/dbraw/zinc/65/81/63/571658163.db2.gz LXQMBEJMNUGMCS-UHFFFAOYSA-N 0 2 519.411 4.244 40 0 KIABLN CC(C)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)s1 ZINC000225394299 571763318 /nfs/dbraw/zinc/76/33/18/571763318.db2.gz ACXUCTOIBYDMIA-UHFFFAOYSA-N 0 2 525.490 4.498 40 0 KIABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCCC4)c3)s2)cc1 ZINC000225684789 572021171 /nfs/dbraw/zinc/02/11/71/572021171.db2.gz SOJFEQXSWONNCW-UHFFFAOYSA-N 0 2 504.659 4.363 40 0 KIABLN CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)cc1 ZINC000225732653 572053041 /nfs/dbraw/zinc/05/30/41/572053041.db2.gz UQTGDPAZKLVJPB-UHFFFAOYSA-N 0 2 555.425 4.024 40 0 KIABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000248035966 572252768 /nfs/dbraw/zinc/25/27/68/572252768.db2.gz NJMSAXXLZUMLAT-CCHPKTFASA-N 0 2 518.577 4.473 40 0 KIABLN O=C([O-])c1cccc(Br)c1OCC(=O)N(CCCn1cc[nH+]c1)Cc1ccccc1Cl ZINC000257311365 572316969 /nfs/dbraw/zinc/31/69/69/572316969.db2.gz UJBXINAFXOWXSH-UHFFFAOYSA-N 0 2 506.784 4.495 40 0 KIABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccccc1OCC(=O)[O-] ZINC000261362460 572104321 /nfs/dbraw/zinc/10/43/21/572104321.db2.gz DCQZZROPTIHMSI-FQEVSTJZSA-O 0 2 518.413 4.227 40 0 KIABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccccc1OCC(=O)[O-] ZINC000261362461 572104285 /nfs/dbraw/zinc/10/42/85/572104285.db2.gz DCQZZROPTIHMSI-HXUWFJFHSA-O 0 2 518.413 4.227 40 0 KIABLN COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(C)cc4)n[n+]32)ccc1OCC(=O)[O-] ZINC000261362822 572104711 /nfs/dbraw/zinc/10/47/11/572104711.db2.gz FHQPMPJNAYYFLI-RUZDIDTESA-O 0 2 517.587 4.182 40 0 KIABLN COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(C)cc4)n[n+]32)ccc1OCC(=O)[O-] ZINC000261362823 572104574 /nfs/dbraw/zinc/10/45/74/572104574.db2.gz FHQPMPJNAYYFLI-VWLOTQADSA-O 0 2 517.587 4.182 40 0 KIABLN CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261363167 572105248 /nfs/dbraw/zinc/10/52/48/572105248.db2.gz PPYSISRLKBHJJZ-INIZCTEOSA-O 0 2 511.219 4.452 40 0 KIABLN CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261363169 572105344 /nfs/dbraw/zinc/10/53/44/572105344.db2.gz PPYSISRLKBHJJZ-MRXNPFEDSA-O 0 2 511.219 4.452 40 0 KIABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261363543 572105296 /nfs/dbraw/zinc/10/52/96/572105296.db2.gz HLFXBNMZEXRAFA-FQEVSTJZSA-O 0 2 518.413 4.227 40 0 KIABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261363544 572105193 /nfs/dbraw/zinc/10/51/93/572105193.db2.gz HLFXBNMZEXRAFA-HXUWFJFHSA-O 0 2 518.413 4.227 40 0 KIABLN COc1cccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)c1OCC(=O)[O-] ZINC000261364681 572106939 /nfs/dbraw/zinc/10/69/39/572106939.db2.gz MWSVOEXQFNMPJV-DEOSSOPVSA-O 0 2 521.550 4.013 40 0 KIABLN COc1cccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)c1OCC(=O)[O-] ZINC000261364682 572106817 /nfs/dbraw/zinc/10/68/17/572106817.db2.gz MWSVOEXQFNMPJV-XMMPIXPASA-O 0 2 521.550 4.013 40 0 KIABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(OCC(=O)[O-])c(OC)c1 ZINC000261364817 572107197 /nfs/dbraw/zinc/10/71/97/572107197.db2.gz NXYMIDOAUYPQMZ-NRFANRHFSA-O 0 2 548.439 4.236 40 0 KIABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(OCC(=O)[O-])c(OC)c1 ZINC000261364818 572107408 /nfs/dbraw/zinc/10/74/08/572107408.db2.gz NXYMIDOAUYPQMZ-OAQYLSRUSA-O 0 2 548.439 4.236 40 0 KIABLN CCOc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)ccc1OCC(=O)[O-] ZINC000261365198 572107411 /nfs/dbraw/zinc/10/74/11/572107411.db2.gz QSDWIZIBIGXHLE-RUZDIDTESA-O 0 2 535.577 4.403 40 0 KIABLN CCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)ccc1OCC(=O)[O-] ZINC000261365199 572107441 /nfs/dbraw/zinc/10/74/41/572107441.db2.gz QSDWIZIBIGXHLE-VWLOTQADSA-O 0 2 535.577 4.403 40 0 KIABLN O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1 ZINC000261526990 572113622 /nfs/dbraw/zinc/11/36/22/572113622.db2.gz TYNZQCPMEHTMAT-UHFFFAOYSA-N 0 2 543.634 4.460 40 0 KIABLN COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)cc1C(F)(F)F ZINC000328993219 572148196 /nfs/dbraw/zinc/14/81/96/572148196.db2.gz JACXNEJIQCAPEQ-UHFFFAOYSA-N 0 2 502.371 4.154 40 0 KIABLN O=C([O-])CNc1nc(Nc2ccc(Br)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329044332 572150937 /nfs/dbraw/zinc/15/09/37/572150937.db2.gz SWOIYTKVLSHQFR-UHFFFAOYSA-N 0 2 501.234 4.028 40 0 KIABLN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1S(=O)(=O)Nc1ccccc1 ZINC000408547743 572226631 /nfs/dbraw/zinc/22/66/31/572226631.db2.gz MFXBBQCFQLIUOF-UHFFFAOYSA-N 0 2 528.637 4.305 40 0 KIABLN COc1c(Br)cc(Br)cc1C[NH2+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000408566260 572253561 /nfs/dbraw/zinc/25/35/61/572253561.db2.gz NKPPCPXXIZTWQV-UHFFFAOYSA-N 0 2 500.187 4.367 40 0 KIABLN