smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1 ZINC000001158591 132237859 /nfs/dbraw/zinc/23/78/59/132237859.db2.gz BOKPCMPHEOIMDY-UHFFFAOYSA-N 0 2 430.533 4.302 50 0 aggregator IIAALN CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000012381692 519050406 /nfs/dbraw/zinc/05/04/06/519050406.db2.gz TZBXUEJPCZJCPS-ZRGWGRIASA-N 0 2 426.460 4.150 50 0 IIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccccc2)[nH]c1=O ZINC000035378002 521228313 /nfs/dbraw/zinc/22/83/13/521228313.db2.gz OAHZANLPRHASEY-QGZVFWFLSA-N 0 2 437.525 4.102 50 0 IIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2noc(C3CC3)n2)sc1C ZINC000035539445 524245808 /nfs/dbraw/zinc/24/58/08/524245808.db2.gz LTBZMRVACROFJI-UHFFFAOYSA-N 0 2 425.919 4.447 50 0 IIAALN Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c(=O)n12 ZINC000021883996 526220072 /nfs/dbraw/zinc/22/00/72/526220072.db2.gz VCCFDUGAZZDILG-UHFFFAOYSA-N 0 2 437.905 4.119 50 0 IIAALN O=C(NCc1ccccc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000013361384 526734646 /nfs/dbraw/zinc/73/46/46/526734646.db2.gz GFNPSYQITIRIFP-UHFFFAOYSA-N 0 2 438.534 4.419 50 0 IIAALN O=C(COc1ccccc1)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000021883104 526985258 /nfs/dbraw/zinc/98/52/58/526985258.db2.gz SQEWQGPOSNDYJE-UHFFFAOYSA-N 0 2 439.518 4.115 50 0 IIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1 ZINC000000953387 555589783 /nfs/dbraw/zinc/58/97/83/555589783.db2.gz RHKSTTQPBVJHTC-KPKJPENVSA-N 0 2 448.957 4.207 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1 ZINC000002267166 555764100 /nfs/dbraw/zinc/76/41/00/555764100.db2.gz MQMKRQLTIWPEDM-UHFFFAOYSA-N 0 2 448.533 4.487 50 0 in-vitro IIAALN O=S(=O)(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(Cl)cc1 ZINC000002803678 556142731 /nfs/dbraw/zinc/14/27/31/556142731.db2.gz BTCCJEOSSKVVAA-UHFFFAOYSA-N 0 2 442.722 4.136 50 0 IIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(O)cc2)cc1 ZINC000008595833 556190560 /nfs/dbraw/zinc/19/05/60/556190560.db2.gz LMKYKMDTSRVCDM-QFIPXVFZSA-N 0 2 429.432 4.302 50 0 aggregator IIAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000032779769 556345184 /nfs/dbraw/zinc/34/51/84/556345184.db2.gz SHGTWEGWKKNYNC-UHFFFAOYSA-N 0 2 430.595 4.176 50 0 IIAALN O=C(Nc1cccc(O)c1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013569810 556521626 /nfs/dbraw/zinc/52/16/26/556521626.db2.gz LVXCMJVFKSEIBB-UHFFFAOYSA-N 0 2 425.491 4.055 50 0 IIAALN O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21 ZINC000017178204 557037908 /nfs/dbraw/zinc/03/79/08/557037908.db2.gz MUNMQWPYASUVJA-UHFFFAOYSA-N 0 2 428.460 4.359 50 0 IIAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(F)cc2C)s1 ZINC000033306464 557085337 /nfs/dbraw/zinc/08/53/37/557085337.db2.gz SIYDMPJDPMNMRJ-VMPITWQZSA-N 0 2 435.502 4.422 50 0 IIAALN CCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/c2onc(C)c2NC(C)=O)s1 ZINC000033306459 557085402 /nfs/dbraw/zinc/08/54/02/557085402.db2.gz LIACPQYOCOCJPP-PKNBQFBNSA-N 0 2 447.538 4.373 50 0 IIAALN O=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccccc1Br ZINC000024346113 557144720 /nfs/dbraw/zinc/14/47/20/557144720.db2.gz ZBPLAELSQFRMPO-UHFFFAOYSA-N 0 2 447.358 4.235 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c(=O)n(C)c1=S ZINC000101495409 557289110 /nfs/dbraw/zinc/28/91/10/557289110.db2.gz WCCPIBXUBPKHOZ-KRWDZBQOSA-N 0 2 425.535 4.222 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)CC(c1ccccc1)=N2 ZINC000101524958 557290679 /nfs/dbraw/zinc/29/06/79/557290679.db2.gz YNMWGMSPARRUCK-INIZCTEOSA-N 0 2 436.324 4.012 50 0 IIAALN Cn1c2cc(NS(=O)(=O)c3cccs3)c(Sc3ccc(F)cc3)cc2n(C)c1=O ZINC000045941142 557549538 /nfs/dbraw/zinc/54/95/38/557549538.db2.gz ZSRIEGIKVCQGCU-UHFFFAOYSA-N 0 2 449.554 4.030 50 0 IIAALN CCC(=O)c1cccc(S(=O)(=O)Nc2nc3cc(Br)ccc3n2CC)c1 ZINC000225533702 557737821 /nfs/dbraw/zinc/73/78/21/557737821.db2.gz SZPJRCIUKDNDSL-UHFFFAOYSA-N 0 2 436.331 4.212 50 0 IIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1cc(F)ccc1F ZINC000015731464 568814855 /nfs/dbraw/zinc/81/48/55/568814855.db2.gz LIIOLXYRIIHKFW-UHFFFAOYSA-N 0 2 438.839 4.389 50 0 IIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1ccc(F)cc1F ZINC000015731463 568814865 /nfs/dbraw/zinc/81/48/65/568814865.db2.gz UCZWWMBEFSXEHL-UHFFFAOYSA-N 0 2 438.839 4.389 50 0 IIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1cccc(OC)c1 ZINC000015731466 568814877 /nfs/dbraw/zinc/81/48/77/568814877.db2.gz PHHOIYLCFFUUDL-UHFFFAOYSA-N 0 2 432.885 4.120 50 0 IIAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc(Br)c(C)c1 ZINC000064947295 568995175 /nfs/dbraw/zinc/99/51/75/568995175.db2.gz XCNDFERNOFOKEE-UHFFFAOYSA-N 0 2 438.322 4.500 50 0 IIAALN CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1ccc(C(=O)OC)cc1 ZINC000065060315 569095971 /nfs/dbraw/zinc/09/59/71/569095971.db2.gz AMGMNGDPSBKGRB-UHFFFAOYSA-N 0 2 432.523 4.105 50 0 IIAALN CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063474 569097999 /nfs/dbraw/zinc/09/79/99/569097999.db2.gz SIXMWQUADLHECM-UHFFFAOYSA-N 0 2 437.930 4.139 50 0 IIAALN O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000089781075 569163023 /nfs/dbraw/zinc/16/30/23/569163023.db2.gz SUHVINGRGYIMAE-UHFFFAOYSA-N 0 2 435.716 4.045 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3ccc(F)c(F)c3)cs2)cc1 ZINC000016848614 569164397 /nfs/dbraw/zinc/16/43/97/569164397.db2.gz KKSXKGZXHOZYAG-UHFFFAOYSA-N 0 2 437.493 4.102 50 0 IIAALN CCCc1ccc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@@H](C(F)(F)F)[C@@H]2C)cc1 ZINC000089960463 569168922 /nfs/dbraw/zinc/16/89/22/569168922.db2.gz HXPYATNKZYVCTA-BLLLJJGKSA-N 0 2 443.447 4.111 50 0 IIAALN Cc1cc(O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H](c3cccs3)C2)c(=O)o1 ZINC000198413188 569209317 /nfs/dbraw/zinc/20/93/17/569209317.db2.gz OTNFOGWNFFCZEI-QGZVFWFLSA-N 0 2 446.488 4.278 50 0 IIAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)Nc3cccc(Br)c3)cc2s1 ZINC000013348723 569313126 /nfs/dbraw/zinc/31/31/26/569313126.db2.gz YHHZAPSBLYWWKG-UHFFFAOYSA-N 0 2 441.332 4.074 50 0 IIAALN CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(Cl)cc3)c2C)c1 ZINC000096357137 569397432 /nfs/dbraw/zinc/39/74/32/569397432.db2.gz BKJAKEWIKOVHLA-UHFFFAOYSA-N 0 2 433.917 4.120 50 0 IIAALN O=S(=O)(Nc1ncnc2scc(-c3ccc(F)cc3)c21)c1ccc2c(c1)OCCO2 ZINC000002659774 569415853 /nfs/dbraw/zinc/41/58/53/569415853.db2.gz FBVJVMGLAZCAFI-UHFFFAOYSA-N 0 2 443.481 4.069 50 0 IIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccsc2)CC(=O)O4)cc1O ZINC000217670187 569451195 /nfs/dbraw/zinc/45/11/95/569451195.db2.gz HHLNLDQUCMUJNT-ZDUSSCGKSA-N 0 2 436.441 4.382 50 0 biogenic IIAALN O=C(NCc1cccc(Cl)c1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1 ZINC000003630015 569455214 /nfs/dbraw/zinc/45/52/14/569455214.db2.gz USTLJHUBJHXYJH-UHFFFAOYSA-N 0 2 435.936 4.317 50 0 IIAALN O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2[nH]nnc2c1 ZINC000040046945 569483658 /nfs/dbraw/zinc/48/36/58/569483658.db2.gz JZCQHCGXAZINEQ-UHFFFAOYSA-N 0 2 426.358 4.220 50 0 IIAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 ZINC000009587729 569549843 /nfs/dbraw/zinc/54/98/43/569549843.db2.gz NKVQXUQTGGHWFQ-UHFFFAOYSA-N 0 2 430.448 4.124 50 0 IIAALN C[C@@H]1Cc2ccccc2N1C(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828517 569569755 /nfs/dbraw/zinc/56/97/55/569569755.db2.gz VUSNDKKFMQIRKF-CYBMUJFWSA-N 0 2 447.969 4.118 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2cc1OCC ZINC000020644700 520787816 /nfs/dbraw/zinc/78/78/16/520787816.db2.gz UAJNXHQPBJXLEH-YQQAZPJKSA-N 0 2 447.601 4.187 50 0 IIAALN CCn1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc2sccc21 ZINC000040798817 523118487 /nfs/dbraw/zinc/11/84/87/523118487.db2.gz UHMYATXUWLESCZ-UHFFFAOYSA-N 0 2 432.552 4.232 50 0 IIAALN Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c(=O)n21 ZINC000021663175 526219521 /nfs/dbraw/zinc/21/95/21/526219521.db2.gz RJEAAESQPDEVDO-UHFFFAOYSA-N 0 2 433.942 4.289 50 0 IIAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N(Cc1ccccc1F)C1CC1 ZINC000012584697 526702546 /nfs/dbraw/zinc/70/25/46/526702546.db2.gz DIXJDVMOEDOHCD-UHFFFAOYSA-N 0 2 430.526 4.493 50 0 IIAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1ccccc1Br ZINC000012552493 527244791 /nfs/dbraw/zinc/24/47/91/527244791.db2.gz IQJZXCHFENREBN-UHFFFAOYSA-N 0 2 446.248 4.454 50 0 IIAALN O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000622278 555511129 /nfs/dbraw/zinc/51/11/29/555511129.db2.gz MTYHKSZQRUWPBN-UHFFFAOYSA-N 0 2 439.518 4.115 50 0 IIAALN O=C(COc1cccc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000784464 555556068 /nfs/dbraw/zinc/55/60/68/555556068.db2.gz UGZQBUXQGXWBTH-UHFFFAOYSA-N 0 2 439.518 4.115 50 0 IIAALN COC(=O)C(C)(C)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000002438157 555779089 /nfs/dbraw/zinc/77/90/89/555779089.db2.gz KIDRWENGXWBOFA-IRXDYDNUSA-N 0 2 431.282 4.150 50 0 IIAALN CSc1scc(NS(=O)(=O)c2ccc(Cl)cc2)c1S(=O)(=O)C(C)C ZINC000008648557 556196216 /nfs/dbraw/zinc/19/62/16/556196216.db2.gz QHRODQUGHZCVFG-UHFFFAOYSA-N 0 2 426.006 4.106 50 0 IIAALN CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008722798 556203360 /nfs/dbraw/zinc/20/33/60/556203360.db2.gz LTYPNAISDXMFTK-QGZVFWFLSA-N 0 2 431.539 4.048 50 0 IIAALN CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000008915426 556232420 /nfs/dbraw/zinc/23/24/20/556232420.db2.gz TZBXUEJPCZJCPS-DOXZYTNZSA-N 0 2 426.460 4.150 50 0 IIAALN CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2Cl)cc1 ZINC000032906728 556553565 /nfs/dbraw/zinc/55/35/65/556553565.db2.gz MELRCZDABMYWBQ-UHFFFAOYSA-N 0 2 437.926 4.337 50 0 IIAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)s1 ZINC000016097074 556582478 /nfs/dbraw/zinc/58/24/78/556582478.db2.gz NWLXXCDIOFDMJE-UHFFFAOYSA-N 0 2 428.944 4.003 50 0 IIAALN Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc21 ZINC000072414489 556972379 /nfs/dbraw/zinc/97/23/79/556972379.db2.gz FYHBANOMGCNQPA-UHFFFAOYSA-N 0 2 430.292 4.010 50 0 IIAALN O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCO2 ZINC000025132113 557196141 /nfs/dbraw/zinc/19/61/41/557196141.db2.gz HFGLGMZBLIXGLC-UHFFFAOYSA-N 0 2 448.859 4.261 50 0 IIAALN Cc1cc(=O)n2c(-c3cccc(NS(=O)(=O)c4ccc(Cl)s4)c3)csc2n1 ZINC000011696339 557233127 /nfs/dbraw/zinc/23/31/27/557233127.db2.gz CLHOIRJKYRUGNX-UHFFFAOYSA-N 0 2 437.955 4.247 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5cccnc5)n4n3)c2)s1 ZINC000011665576 557285801 /nfs/dbraw/zinc/28/58/01/557285801.db2.gz OLYHPPOAIKLKTB-UHFFFAOYSA-N 0 2 448.533 4.024 50 0 IIAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1O ZINC000101494957 557288500 /nfs/dbraw/zinc/28/85/00/557288500.db2.gz AQAYEDQTZJTDCP-QGZVFWFLSA-N 0 2 441.534 4.221 50 0 IIAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1O ZINC000101494957 557288503 /nfs/dbraw/zinc/28/85/03/557288503.db2.gz AQAYEDQTZJTDCP-QGZVFWFLSA-N 0 2 441.534 4.221 50 0 IIAALN COc1cc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)ccc1O ZINC000101494823 557288766 /nfs/dbraw/zinc/28/87/66/557288766.db2.gz GLAUUFVZRGEVJK-KRWDZBQOSA-N 0 2 441.534 4.221 50 0 IIAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)ccc1O ZINC000101494823 557288768 /nfs/dbraw/zinc/28/87/68/557288768.db2.gz GLAUUFVZRGEVJK-KRWDZBQOSA-N 0 2 441.534 4.221 50 0 IIAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1O ZINC000101494955 557288789 /nfs/dbraw/zinc/28/87/89/557288789.db2.gz AQAYEDQTZJTDCP-KRWDZBQOSA-N 0 2 441.534 4.221 50 0 IIAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1O ZINC000101494955 557288791 /nfs/dbraw/zinc/28/87/91/557288791.db2.gz AQAYEDQTZJTDCP-KRWDZBQOSA-N 0 2 441.534 4.221 50 0 IIAALN COC(=O)c1cccc(SC)c1NS(=O)(=O)c1cc(C)ccc1Br ZINC000225606271 557750619 /nfs/dbraw/zinc/75/06/19/557750619.db2.gz CXBLXAIDORGDRT-UHFFFAOYSA-N 0 2 430.345 4.067 50 0 IIAALN O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003561053 562936413 /nfs/dbraw/zinc/93/64/13/562936413.db2.gz ZMBVGRXWDRAZOC-UHFFFAOYSA-N 0 2 442.349 4.432 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3cnc(C)o3)ccc2OC)cc1Cl ZINC000008608264 562957417 /nfs/dbraw/zinc/95/74/17/562957417.db2.gz WJXYQWNNDDJHJA-UHFFFAOYSA-N 0 2 438.889 4.130 50 0 IIAALN O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1cc(F)ccc1F ZINC000015882230 568856762 /nfs/dbraw/zinc/85/67/62/568856762.db2.gz CGXBZIMBXOJDKI-UHFFFAOYSA-N 0 2 430.480 4.213 50 0 IIAALN O=C(CCn1nnc2cc(-c3noc(/C=C/c4ccccc4Cl)n3)ccc21)N1CCCC1 ZINC000065075937 569099094 /nfs/dbraw/zinc/09/90/94/569099094.db2.gz WHGHOMGCJWHMPC-CSKARUKUSA-N 0 2 448.914 4.318 50 0 IIAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)c(Cl)c1)N1C[C@@H](C)O[C@@H](C)C1)S2 ZINC000017144185 569174641 /nfs/dbraw/zinc/17/46/41/569174641.db2.gz FLWIYWUOZRZPMI-HFBDOXOYSA-N 0 2 427.357 4.310 50 0 IIAALN O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1 ZINC000020102254 569334036 /nfs/dbraw/zinc/33/40/36/569334036.db2.gz PDOGZNSSACPJOT-UHFFFAOYSA-N 0 2 435.936 4.317 50 0 IIAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)ccc1O ZINC000096115736 569383402 /nfs/dbraw/zinc/38/34/02/569383402.db2.gz IRYXREOWEVUUOC-HNNXBMFYSA-N 0 2 430.412 4.321 50 0 biogenic IIAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)ccc1O ZINC000096115737 569383494 /nfs/dbraw/zinc/38/34/94/569383494.db2.gz IRYXREOWEVUUOC-OAHLLOKOSA-N 0 2 430.412 4.321 50 0 biogenic IIAALN Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Br ZINC000002730953 569419185 /nfs/dbraw/zinc/41/91/85/569419185.db2.gz DZOWUTZCVLEEGX-ZDUSSCGKSA-N 0 2 444.362 4.403 50 0 IIAALN CCOC(=O)c1sc2[nH]c(=S)n(Cc3cccc(Br)c3)c(=O)c2c1C ZINC000003010483 569435380 /nfs/dbraw/zinc/43/53/80/569435380.db2.gz CUGSLONXEUBWNN-UHFFFAOYSA-N 0 2 439.356 4.417 50 0 IIAALN C[C@@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)C1 ZINC000003043906 569438571 /nfs/dbraw/zinc/43/85/71/569438571.db2.gz AAPNZGSYXPPZHU-CQSZACIVSA-N 0 2 427.957 4.259 50 0 IIAALN COc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)sc2c1 ZINC000003515935 569453102 /nfs/dbraw/zinc/45/31/02/569453102.db2.gz LZZKXYPCGDMAKZ-UHFFFAOYSA-N 0 2 445.547 4.420 50 0 IIAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)c(OC)c1 ZINC000003631041 569455324 /nfs/dbraw/zinc/45/53/24/569455324.db2.gz VRJDPSDFKYIZDR-UHFFFAOYSA-N 0 2 447.516 4.003 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)no1 ZINC000003991808 569457534 /nfs/dbraw/zinc/45/75/34/569457534.db2.gz XALKJKREYBYIIG-UHFFFAOYSA-N 0 2 426.281 4.343 50 0 IIAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032091632 569459592 /nfs/dbraw/zinc/45/95/92/569459592.db2.gz SSBIEBISFYZZMF-LJQANCHMSA-N 0 2 426.929 4.379 50 0 IIAALN C[C@@H]1c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O[C@H]1C ZINC000009367468 569526471 /nfs/dbraw/zinc/52/64/71/569526471.db2.gz QFGQPFHUMGLFFZ-STQMWFEESA-N 0 2 429.523 4.081 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)C2CC2)c(Cl)cc1Cl ZINC000009377273 569527423 /nfs/dbraw/zinc/52/74/23/569527423.db2.gz IARFORSXMVESFN-NSHDSACASA-N 0 2 443.352 4.331 50 0 IIAALN CCn1nc(NS(=O)(=O)c2ccc(Br)cc2)c2cc3cccc(C)c3nc21 ZINC000009488409 569539896 /nfs/dbraw/zinc/53/98/96/569539896.db2.gz OBQATRGXCSQGGC-UHFFFAOYSA-N 0 2 445.342 4.476 50 0 IIAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)s2)on1 ZINC000009688847 569560856 /nfs/dbraw/zinc/56/08/56/569560856.db2.gz QDSFOMAJCGFQEZ-UHFFFAOYSA-N 0 2 426.903 4.342 50 0 IIAALN CCc1ccc(S(=O)(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)s1 ZINC000009707426 569561559 /nfs/dbraw/zinc/56/15/59/569561559.db2.gz OHXVZODNQCAATB-UHFFFAOYSA-N 0 2 425.535 4.119 50 0 IIAALN Cc1sc(-c2nc(-c3cccc(Cl)c3)no2)cc1S(=O)(=O)Nc1ccc(C)cn1 ZINC000064450514 569585043 /nfs/dbraw/zinc/58/50/43/569585043.db2.gz NXTYETKQLCITLT-UHFFFAOYSA-N 0 2 446.941 4.931 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2cc1OCC ZINC000020644696 520788143 /nfs/dbraw/zinc/78/81/43/520788143.db2.gz UAJNXHQPBJXLEH-HLLBOEOZSA-N 0 2 447.601 4.187 50 0 IIAALN CC[NH+]1CCN([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccccc2Cl)CC1 ZINC000022795298 521693050 /nfs/dbraw/zinc/69/30/50/521693050.db2.gz XAMPRUOUXSSPJX-QGZVFWFLSA-N 0 2 443.960 4.137 50 0 IIAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[nH]c1=S ZINC000020645429 524518486 /nfs/dbraw/zinc/51/84/86/524518486.db2.gz YZQHVTREQDBBFY-HOTGVXAUSA-N 0 2 437.565 4.234 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2C[C@H](C)C[C@H](C)C2)ccc1Cl ZINC000012562644 524642176 /nfs/dbraw/zinc/64/21/76/524642176.db2.gz SWCXXURFEZWSNN-GASCZTMLSA-N 0 2 436.961 4.268 50 0 IIAALN O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000012507854 527518064 /nfs/dbraw/zinc/51/80/64/527518064.db2.gz YVERVFYKVCBQMM-UHFFFAOYSA-N 0 2 443.388 4.374 50 0 IIAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cccs1 ZINC000002812644 555827901 /nfs/dbraw/zinc/82/79/01/555827901.db2.gz HHWKLRYZCLNCGA-UHFFFAOYSA-N 0 2 428.944 4.003 50 0 IIAALN CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034763762 555905711 /nfs/dbraw/zinc/90/57/11/555905711.db2.gz GJDWADHYPVYVNV-GOSISDBHSA-N 0 2 434.540 4.103 50 0 IIAALN C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088799 556075943 /nfs/dbraw/zinc/07/59/43/556075943.db2.gz XKBPOSPJPVGHGO-LBPRGKRZSA-N 0 2 437.930 4.003 50 0 IIAALN O=S(=O)(Nc1cnn(Cc2ccccc2Cl)c1)c1ccc(Br)s1 ZINC000002778701 556141017 /nfs/dbraw/zinc/14/10/17/556141017.db2.gz SIILHLOUGJIENT-UHFFFAOYSA-N 0 2 432.752 4.210 50 0 IIAALN Cc1nn(Cc2cccc(Cl)c2)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C ZINC000002804622 556142977 /nfs/dbraw/zinc/14/29/77/556142977.db2.gz XGHYJBSMVUSTMV-UHFFFAOYSA-N 0 2 443.907 4.211 50 0 IIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(O)cc2)cc1 ZINC000008595831 556190659 /nfs/dbraw/zinc/19/06/59/556190659.db2.gz LMKYKMDTSRVCDM-JOCHJYFZSA-N 0 2 429.432 4.302 50 0 aggregator IIAALN Cc1nn(Cc2ccc(Br)cc2)c(C)c1NS(=O)(=O)c1cccs1 ZINC000014224430 556393815 /nfs/dbraw/zinc/39/38/15/556393815.db2.gz FQODZSXVFAPTAZ-UHFFFAOYSA-N 0 2 426.361 4.173 50 0 IIAALN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000030032012 556489977 /nfs/dbraw/zinc/48/99/77/556489977.db2.gz VEKRSBAZNZTCGC-UHFFFAOYSA-N 0 2 432.864 4.013 50 0 IIAALN O=C(NCCOc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000015555137 556534721 /nfs/dbraw/zinc/53/47/21/556534721.db2.gz PDNXSAXQHVTPJH-UHFFFAOYSA-N 0 2 436.942 4.011 50 0 IIAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1-c1nnc(C)o1 ZINC000032926298 556655421 /nfs/dbraw/zinc/65/54/21/556655421.db2.gz LKRSZCDLQWFZSC-UHFFFAOYSA-N 0 2 438.303 4.007 50 0 IIAALN Cc1noc(C)c1S(=O)(=O)Nc1cc2sc(NC(=O)c3ccccc3)nc2c(C)c1 ZINC000033007851 556656732 /nfs/dbraw/zinc/65/67/32/556656732.db2.gz NOLZWMXXXHFZSZ-UHFFFAOYSA-N 0 2 442.522 4.263 50 0 IIAALN O=C1CCc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2N1Cc1ccccc1 ZINC000008840631 556849837 /nfs/dbraw/zinc/84/98/37/556849837.db2.gz KREZZOFJNMOANU-UHFFFAOYSA-N 0 2 428.460 4.245 50 0 IIAALN CN(C)c1cccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)c1 ZINC000033122889 556863922 /nfs/dbraw/zinc/86/39/22/556863922.db2.gz JWGAXMTYXLERDC-UHFFFAOYSA-N 0 2 426.523 4.332 50 0 IIAALN COCCOc1ccc(F)cc1S(=O)(=O)Nc1cc(-c2ccc3ccccc3c2)n[nH]1 ZINC000097117234 556991423 /nfs/dbraw/zinc/99/14/23/556991423.db2.gz VLOZCOSHPZXPNG-UHFFFAOYSA-N 0 2 441.484 4.195 50 0 IIAALN O=C(CC[C@@H]1CCC[N@@H+](Cc2cc3ccccc3o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023478581 557094008 /nfs/dbraw/zinc/09/40/08/557094008.db2.gz ZHNUZHYAWMWNFD-NRFANRHFSA-N 0 2 432.568 4.169 50 0 IIAALN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2sc3ccccc3c2Cl)C1=O ZINC000023947190 557126920 /nfs/dbraw/zinc/12/69/20/557126920.db2.gz OBDLPQVXNXCUJN-OAQYLSRUSA-N 0 2 427.913 4.143 50 0 IIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1 ZINC000000754651 557168977 /nfs/dbraw/zinc/16/89/77/557168977.db2.gz NKBUJKMUIIBTSH-UHFFFAOYSA-N 0 2 433.493 4.133 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccccc1 ZINC000100846741 557191653 /nfs/dbraw/zinc/19/16/53/557191653.db2.gz LKNRWHSLEAQZLQ-OAQYLSRUSA-N 0 2 429.505 4.135 50 0 IIAALN O=C1CCCN1c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1Cl ZINC000012970421 557264970 /nfs/dbraw/zinc/26/49/70/557264970.db2.gz SAGIISLLYRVYJT-UHFFFAOYSA-N 0 2 435.752 4.092 50 0 IIAALN C[C@@H]([NH2+]CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000014112739 557305122 /nfs/dbraw/zinc/30/51/22/557305122.db2.gz VZJDWRKGRFMLGB-OAQYLSRUSA-N 0 2 429.564 4.475 50 0 IIAALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000101983699 557309742 /nfs/dbraw/zinc/30/97/42/557309742.db2.gz WKSWYLZHOMENCN-MRXNPFEDSA-N 0 2 446.532 4.183 50 0 IIAALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000101983695 557309839 /nfs/dbraw/zinc/30/98/39/557309839.db2.gz WKSWYLZHOMENCN-INIZCTEOSA-N 0 2 446.532 4.183 50 0 IIAALN CCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000046792893 557512775 /nfs/dbraw/zinc/51/27/75/557512775.db2.gz UMGZMUYZFRHJEZ-UHFFFAOYSA-N 0 2 443.550 4.458 50 0 IIAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1F ZINC000008609946 562958030 /nfs/dbraw/zinc/95/80/30/562958030.db2.gz BBRUSNBCZZVKHY-UHFFFAOYSA-N 0 2 426.517 4.464 50 0 aggregator IIAALN O=C(Cc1ccc(F)cc1)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862082 568848388 /nfs/dbraw/zinc/84/83/88/568848388.db2.gz APLNUAMXXYJZQW-UHFFFAOYSA-N 0 2 441.509 4.417 50 0 IIAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1 ZINC000015882224 568856755 /nfs/dbraw/zinc/85/67/55/568856755.db2.gz QYAYICRWODZUBE-UHFFFAOYSA-N 0 2 442.516 4.082 50 0 IIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000064774898 568954101 /nfs/dbraw/zinc/95/41/01/568954101.db2.gz PZEZXGWIFOKNNJ-CQSZACIVSA-N 0 2 437.525 4.020 50 0 IIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccnc3)c2oc1C(=O)N1CCCCC1 ZINC000065010576 569088287 /nfs/dbraw/zinc/08/82/87/569088287.db2.gz QRBATILLDBGUOJ-UHFFFAOYSA-N 0 2 427.526 4.180 50 0 IIAALN CCOc1ccccc1NC(=O)CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000016848481 569164238 /nfs/dbraw/zinc/16/42/38/569164238.db2.gz RAUAAAOSCFDOIP-UHFFFAOYSA-N 0 2 449.529 4.053 50 0 IIAALN COc1ccc2occ([C@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)c2c1 ZINC000253410909 569265757 /nfs/dbraw/zinc/26/57/57/569265757.db2.gz NXXJENFMZZUNHR-QGZVFWFLSA-N 0 2 442.423 4.179 50 0 biogenic IIAALN Cc1ccc(-c2noc(COC(=O)c3nn(-c4ccccc4C(F)(F)F)cc3O)n2)cc1 ZINC000013102679 569310117 /nfs/dbraw/zinc/31/01/17/569310117.db2.gz VDYJXECGBAZRJS-UHFFFAOYSA-N 0 2 444.369 4.312 50 0 IIAALN COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113802 569382624 /nfs/dbraw/zinc/38/26/24/569382624.db2.gz NVNMXUOOBLMESI-IBGZPJMESA-N 0 2 432.428 4.272 50 0 biogenic IIAALN Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(Br)o2)cc1C ZINC000096286814 569390188 /nfs/dbraw/zinc/39/01/88/569390188.db2.gz FXWZTAVPKJYOLF-UHFFFAOYSA-N 0 2 438.281 4.420 50 0 IIAALN O=C(CCCCCn1c(=O)c2sccc2[nH]c1=S)N1CCN(c2ccccc2)CC1 ZINC000002925560 569425621 /nfs/dbraw/zinc/42/56/21/569425621.db2.gz TUTFJINUUGMCNV-UHFFFAOYSA-N 0 2 442.610 4.030 50 0 IIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C)c2)cc1 ZINC000003137151 569440816 /nfs/dbraw/zinc/44/08/16/569440816.db2.gz NBXVUYMDIIZUKS-UHFFFAOYSA-N 0 2 447.520 4.441 50 0 IIAALN Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003283011 569443934 /nfs/dbraw/zinc/44/39/34/569443934.db2.gz PNNKOCKPFMSTPQ-UHFFFAOYSA-N 0 2 448.504 4.254 50 0 IIAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)ccc1O ZINC000217745878 569452550 /nfs/dbraw/zinc/45/25/50/569452550.db2.gz XTVYFCLFUXDYBA-HNNXBMFYSA-N 0 2 446.411 4.026 50 0 biogenic IIAALN Cc1ccc(-n2c(O)cc(N3C(=O)SC(=Cc4ccc(Cl)cc4)C3=O)c2O)cc1 ZINC000008741964 569472988 /nfs/dbraw/zinc/47/29/88/569472988.db2.gz NEICUGHFAJPPPA-FCNRDGCESA-N 0 2 426.881 4.017 50 0 IIAALN COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 ZINC000008836396 569478061 /nfs/dbraw/zinc/47/80/61/569478061.db2.gz APAKCIWDJSJUAJ-UHFFFAOYSA-N 0 2 438.484 4.190 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C(=O)OC)cc1 ZINC000009002288 569496074 /nfs/dbraw/zinc/49/60/74/569496074.db2.gz IZQOUBLHHWNXCF-UHFFFAOYSA-N 0 2 445.518 4.098 50 0 IIAALN COC(=O)c1c(=O)c2ccc(Cl)cc2[nH]c1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000009300227 569520605 /nfs/dbraw/zinc/52/06/05/569520605.db2.gz XSKPFAPYLJWVLN-UHFFFAOYSA-N 0 2 430.913 4.316 50 0 IIAALN COC(=O)c1c(=O)c2ccc(Cl)cc2[nH]c1SCC(=O)Nc1ccc(C)c(F)c1 ZINC000009300239 569520670 /nfs/dbraw/zinc/52/06/70/569520670.db2.gz KHGFSJTZICJMIP-UHFFFAOYSA-N 0 2 434.876 4.146 50 0 IIAALN Cc1ccc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)cc1Cl ZINC000009761977 569566380 /nfs/dbraw/zinc/56/63/80/569566380.db2.gz LRQBFZRWWSRDTE-UHFFFAOYSA-N 0 2 430.338 4.144 50 0 IIAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1ccc(C(F)(F)F)cc1 ZINC000009762000 569566438 /nfs/dbraw/zinc/56/64/38/569566438.db2.gz KJPQSEYPOXKSSY-UHFFFAOYSA-N 0 2 449.863 4.201 50 0 IIAALN CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccccc4F)c3)nn2)CC1 ZINC000020554815 521039393 /nfs/dbraw/zinc/03/93/93/521039393.db2.gz LKHDDIGITAPVKS-UHFFFAOYSA-N 0 2 426.517 4.320 50 0 IIAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1 ZINC000035557476 521521098 /nfs/dbraw/zinc/52/10/98/521521098.db2.gz IRRCCFDBYCIYNV-UHFFFAOYSA-N 0 2 447.538 4.433 50 0 IIAALN CCc1nc(-c2csc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c2)no1 ZINC000021702102 522152624 /nfs/dbraw/zinc/15/26/24/522152624.db2.gz YUJVHPQPSKDMPC-UHFFFAOYSA-N 0 2 428.333 4.232 50 0 IIAALN COc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1OC ZINC000035557326 524686690 /nfs/dbraw/zinc/68/66/90/524686690.db2.gz LDSOLLOLLPLENN-UHFFFAOYSA-N 0 2 435.527 4.274 50 0 IIAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NC(C)(C)C)[nH]2)cc1 ZINC000012112504 525818164 /nfs/dbraw/zinc/81/81/64/525818164.db2.gz VWCUTGVEFUNAHL-UHFFFAOYSA-N 0 2 443.594 4.225 50 0 IIAALN Cc1ccc(-c2nc(SCC(=O)NC(C)(C)C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112504 525818174 /nfs/dbraw/zinc/81/81/74/525818174.db2.gz VWCUTGVEFUNAHL-UHFFFAOYSA-N 0 2 443.594 4.225 50 0 IIAALN COc1cccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000015862068 525832995 /nfs/dbraw/zinc/83/29/95/525832995.db2.gz VMWJLIRXXKLJEJ-UHFFFAOYSA-N 0 2 439.518 4.358 50 0 IIAALN CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000676843 555535216 /nfs/dbraw/zinc/53/52/16/555535216.db2.gz KVOITWAARPPUJP-OAHLLOKOSA-N 0 2 445.566 4.475 50 0 IIAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000002859043 555843284 /nfs/dbraw/zinc/84/32/84/555843284.db2.gz VNXAHXTZXYEPOG-UHFFFAOYSA-N 0 2 442.971 4.312 50 0 IIAALN C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008722867 556203701 /nfs/dbraw/zinc/20/37/01/556203701.db2.gz QWHWAWJDUAGCED-LBPRGKRZSA-N 0 2 437.930 4.003 50 0 IIAALN CN(Cc1ccccc1)C(=O)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013723282 556291605 /nfs/dbraw/zinc/29/16/05/556291605.db2.gz BHFGYKYWESJXHF-UHFFFAOYSA-N 0 2 437.546 4.369 50 0 IIAALN O=C([O-])c1cc(NC(=O)c2cccc(Cl)c2)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000033078621 556853786 /nfs/dbraw/zinc/85/37/86/556853786.db2.gz ZZHZVOTULOEPOW-UHFFFAOYSA-N 0 2 436.899 4.012 50 0 IIAALN CCC(=O)Nc1nc2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2s1 ZINC000033116455 556862127 /nfs/dbraw/zinc/86/21/27/556862127.db2.gz DDFVRFQDYHREHN-UHFFFAOYSA-N 0 2 446.373 4.270 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(OC)c2)cc1 ZINC000017198324 557040271 /nfs/dbraw/zinc/04/02/71/557040271.db2.gz ILAPEOHSPNDZLU-UHFFFAOYSA-N 0 2 436.493 4.191 50 0 IIAALN O=C(CC[C@H]1CCC[N@@H+](Cc2cc3ccccc3o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023478583 557093853 /nfs/dbraw/zinc/09/38/53/557093853.db2.gz ZHNUZHYAWMWNFD-OAQYLSRUSA-N 0 2 432.568 4.169 50 0 IIAALN O=C(/C=C/c1cc2ccccc2o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000024747265 557132883 /nfs/dbraw/zinc/13/28/83/557132883.db2.gz YXFMLURBGQNUSN-JXMROGBWSA-N 0 2 425.491 4.342 50 0 IIAALN Cc1ccc(CNC(=O)CSc2nnc(Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1 ZINC000024747008 557161391 /nfs/dbraw/zinc/16/13/91/557161391.db2.gz SUNPSBMXUUERFY-UHFFFAOYSA-N 0 2 436.581 4.182 50 0 IIAALN O=C([O-])c1ccc(C[NH+]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000309577017 557223962 /nfs/dbraw/zinc/22/39/62/557223962.db2.gz MYABEGSMNVFJPC-UHFFFAOYSA-N 0 2 442.515 4.452 50 0 IIAALN Cc1ccc(Cc2c(C)nc3[nH]c(CNc4cccc(C(F)(F)F)c4)nn3c2=O)cc1 ZINC000101802908 557299088 /nfs/dbraw/zinc/29/90/88/557299088.db2.gz MNADITPCUFAOOZ-UHFFFAOYSA-N 0 2 427.430 4.256 50 0 IIAALN CC[C@@H](C)[C@@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O)c1nc2ccccc2[nH]1 ZINC000102783813 557387826 /nfs/dbraw/zinc/38/78/26/557387826.db2.gz FXJWJXQCWZKHEK-BFUOFWGJSA-N 0 2 435.553 4.099 50 0 IIAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1)c1ccccc1 ZINC000003169296 557531940 /nfs/dbraw/zinc/53/19/40/557531940.db2.gz PPYSOZGTWZEGQL-UHFFFAOYSA-N 0 2 434.506 4.179 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000006116385 568828482 /nfs/dbraw/zinc/82/84/82/568828482.db2.gz OGBYLXMAFWODNT-HOTGVXAUSA-N 0 2 438.340 4.103 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1Cl ZINC000064947272 568995088 /nfs/dbraw/zinc/99/50/88/568995088.db2.gz BRFRNUBSSJNHCM-UHFFFAOYSA-N 0 2 439.896 4.100 50 0 IIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nccs3)nn1-c1ccccc1F)C2 ZINC000036360165 569086267 /nfs/dbraw/zinc/08/62/67/569086267.db2.gz LSHFCSQUMAXBSP-UHFFFAOYSA-N 0 2 436.468 4.309 50 0 IIAALN O=C(c1cc(S(=O)(=O)Nc2sc(C3CC3)nc2-c2ccccc2)c[nH]1)N1CCCC1 ZINC000089851075 569166254 /nfs/dbraw/zinc/16/62/54/569166254.db2.gz DQQXUTLTIARCGT-UHFFFAOYSA-N 0 2 442.566 4.052 50 0 IIAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2 ZINC000016960149 569168021 /nfs/dbraw/zinc/16/80/21/569168021.db2.gz ZCNNWGSAWPGXQV-UHFFFAOYSA-N 0 2 446.525 4.290 50 0 IIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=S)cc1 ZINC000001135694 569176809 /nfs/dbraw/zinc/17/68/09/569176809.db2.gz YZCSJYBXBFEJMW-UHFFFAOYSA-N 0 2 449.507 4.185 50 0 IIAALN CCCCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[nH]c1=S ZINC000003630042 569211904 /nfs/dbraw/zinc/21/19/04/569211904.db2.gz MUEQAAUERYJNMS-UHFFFAOYSA-N 0 2 436.581 4.212 50 0 IIAALN Cc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4sccc4[nH]c3=S)cc2)cc1 ZINC000002932611 569426252 /nfs/dbraw/zinc/42/62/52/569426252.db2.gz CGSCVFYJSRHOEC-UHFFFAOYSA-N 0 2 435.574 4.450 50 0 IIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccsc2)CC(=O)O4)cc1O ZINC000217670102 569451259 /nfs/dbraw/zinc/45/12/59/569451259.db2.gz HHLNLDQUCMUJNT-CYBMUJFWSA-N 0 2 436.441 4.382 50 0 biogenic IIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc(C)cs3)nn1-c1ccccc1)C2 ZINC000031813769 569457923 /nfs/dbraw/zinc/45/79/23/569457923.db2.gz MFHLJDAAYIOWGG-UHFFFAOYSA-N 0 2 432.505 4.478 50 0 IIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1ccccc1Cl)C2 ZINC000032092176 569459672 /nfs/dbraw/zinc/45/96/72/569459672.db2.gz PTORMMSMHFSWJI-UHFFFAOYSA-N 0 2 436.855 4.354 50 0 IIAALN CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000009116225 569502942 /nfs/dbraw/zinc/50/29/42/569502942.db2.gz NXFDPEHDUVCJRV-UHFFFAOYSA-N 0 2 426.338 4.483 50 0 IIAALN CCn1nc(NS(=O)(=O)c2ccc(Br)cc2)c2cc3ccc(C)cc3nc21 ZINC000009446553 569535952 /nfs/dbraw/zinc/53/59/52/569535952.db2.gz PXOQAGKEPQPRGQ-UHFFFAOYSA-N 0 2 445.342 4.476 50 0 IIAALN C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828518 569569737 /nfs/dbraw/zinc/56/97/37/569569737.db2.gz VUSNDKKFMQIRKF-ZDUSSCGKSA-N 0 2 447.969 4.118 50 0 IIAALN Cc1cccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1C ZINC000009828534 569569744 /nfs/dbraw/zinc/56/97/44/569569744.db2.gz PQNLDVBRMNAICL-UHFFFAOYSA-N 0 2 435.958 4.395 50 0 IIAALN Cc1sc(-c2nc(-c3cccc(Cl)c3)no2)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000064450516 569584990 /nfs/dbraw/zinc/58/49/90/569584990.db2.gz XGXZPSMFWGZKRZ-UHFFFAOYSA-N 0 2 446.941 4.931 50 0 IIAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Br)o1 ZINC000006147132 193884841 /nfs/dbraw/zinc/88/48/41/193884841.db2.gz XGWJCBCMHBGNED-UHFFFAOYSA-N 0 2 427.301 4.157 50 0 IIAALN CC(C)c1ccc(-c2nc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cs2)cc1 ZINC000012872160 519833800 /nfs/dbraw/zinc/83/38/00/519833800.db2.gz YAUBOLUUONZXFY-HSZRJFAPSA-N 0 2 434.521 4.046 50 0 IIAALN CCOc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)cc1 ZINC000033306416 521131416 /nfs/dbraw/zinc/13/14/16/521131416.db2.gz QVNIQMJYMNFLPE-PKNBQFBNSA-N 0 2 447.538 4.373 50 0 IIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000021882734 521203761 /nfs/dbraw/zinc/20/37/61/521203761.db2.gz PCLJJVSXLJLYSO-AWEZNQCLSA-N 0 2 437.525 4.020 50 0 IIAALN CCc1nc2sc([C@@H](c3cccs3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854748 522536923 /nfs/dbraw/zinc/53/69/23/522536923.db2.gz MEUPRRQCHQGWEA-LJQANCHMSA-N 0 2 439.610 4.028 50 0 IIAALN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)C1=O ZINC000012687577 523630947 /nfs/dbraw/zinc/63/09/47/523630947.db2.gz RJWDPKWNVBTRDR-HSZRJFAPSA-N 0 2 446.488 4.058 50 0 IIAALN Cc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000012526263 525307255 /nfs/dbraw/zinc/30/72/55/525307255.db2.gz SKJNUAJEPQGQBT-UHFFFAOYSA-N 0 2 442.971 4.312 50 0 IIAALN CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000677133 555535552 /nfs/dbraw/zinc/53/55/52/555535552.db2.gz WTTRVPFXCOUDGN-UHFFFAOYSA-N 0 2 431.539 4.085 50 0 IIAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000002422274 555777589 /nfs/dbraw/zinc/77/75/89/555777589.db2.gz DPOCXJLJMKJXDH-UHFFFAOYSA-N 0 2 436.493 4.191 50 0 IIAALN Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002738467 555806815 /nfs/dbraw/zinc/80/68/15/555806815.db2.gz MOQJHHRLFBLRAZ-UHFFFAOYSA-N 0 2 440.506 4.160 50 0 IIAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000002366002 556084204 /nfs/dbraw/zinc/08/42/04/556084204.db2.gz CVCSKQZYKRCZIE-UHFFFAOYSA-N 0 2 448.504 4.351 50 0 IIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)s1 ZINC000002699326 556121691 /nfs/dbraw/zinc/12/16/91/556121691.db2.gz PCAKRNYXPIAZJE-UHFFFAOYSA-N 0 2 438.534 4.307 50 0 IIAALN O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)NCc1cccs1 ZINC000032778461 556351392 /nfs/dbraw/zinc/35/13/92/556351392.db2.gz VFHCHQPJVUBSHN-UHFFFAOYSA-N 0 2 433.367 4.083 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OCCC(C)C)cc2)no1 ZINC000014033255 556358257 /nfs/dbraw/zinc/35/82/57/556358257.db2.gz CZPMPLJZHRPJAR-UHFFFAOYSA-N 0 2 443.525 4.461 50 0 IIAALN COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C ZINC000013682481 556557478 /nfs/dbraw/zinc/55/74/78/556557478.db2.gz JUZYLCPPVHEVSV-LJQANCHMSA-N 0 2 447.890 4.281 50 0 fda IIAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)cc1 ZINC000033308099 557087853 /nfs/dbraw/zinc/08/78/53/557087853.db2.gz UDVJQLNKSAAVBK-UHFFFAOYSA-N 0 2 449.536 4.064 50 0 IIAALN COc1ccc(-c2nnc(S[C@H](C(=O)N3CCCCC3)c3ccccc3)[nH]c2=O)cc1 ZINC000024748006 557161648 /nfs/dbraw/zinc/16/16/48/557161648.db2.gz RPUBWLLALYKZIH-FQEVSTJZSA-N 0 2 436.537 4.099 50 0 IIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c1=O ZINC000101495651 557289599 /nfs/dbraw/zinc/28/95/99/557289599.db2.gz JDRUVEGCTHVXQH-QGZVFWFLSA-N 0 2 427.551 4.462 50 0 IIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101495651 557289601 /nfs/dbraw/zinc/28/96/01/557289601.db2.gz JDRUVEGCTHVXQH-QGZVFWFLSA-N 0 2 427.551 4.462 50 0 IIAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000101444095 557292718 /nfs/dbraw/zinc/29/27/18/557292718.db2.gz GMPPCXXEGBMZGJ-AWEZNQCLSA-N 0 2 438.896 4.197 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)Nc3ccc(C(C)C)cc3)cs2)cc1 ZINC000011693245 557390824 /nfs/dbraw/zinc/39/08/24/557390824.db2.gz QROXDGILLNKEIM-UHFFFAOYSA-N 0 2 431.539 4.328 50 0 IIAALN CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)C(F)(F)c1ccccc1F ZINC000225837091 557783378 /nfs/dbraw/zinc/78/33/78/557783378.db2.gz CGPQGMSJTSADGI-KRWDZBQOSA-N 0 2 431.458 4.157 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(N(C)C)cc1 ZINC000008605340 562956683 /nfs/dbraw/zinc/95/66/83/562956683.db2.gz DFSDYGGKZMSUKG-UHFFFAOYSA-N 0 2 430.551 4.377 50 0 aggregator IIAALN Cc1cccc(NC(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)c1C ZINC000009284350 562968948 /nfs/dbraw/zinc/96/89/48/562968948.db2.gz SCMWXWAAFWUNHF-UHFFFAOYSA-N 0 2 433.386 4.009 50 0 IIAALN CC(NCc1ccccc1Cl)=C1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000001407360 568787150 /nfs/dbraw/zinc/78/71/50/568787150.db2.gz RUPNCBOTJOGOFT-MHWRWJLKSA-N 0 2 438.698 4.293 50 0 IIAALN O=C(Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)c1c(O)cc(F)cc1F ZINC000084343967 568797138 /nfs/dbraw/zinc/79/71/38/568797138.db2.gz BWLROHUXFAFCKY-UHFFFAOYSA-N 0 2 425.218 4.440 50 0 IIAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(NC(=O)C(C)C)nc2c1 ZINC000015870329 568851718 /nfs/dbraw/zinc/85/17/18/568851718.db2.gz ZLZUABVYNRBPEC-UHFFFAOYSA-N 0 2 439.946 4.354 50 0 IIAALN CC(NCCc1c(C)[nH]c2c1c(C)ccc2C)=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000575443463 568869653 /nfs/dbraw/zinc/86/96/53/568869653.db2.gz BHIBIDJDWMITQH-PYCFMQQDSA-N 0 2 444.535 4.091 50 0 IIAALN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1F ZINC000016096998 568870256 /nfs/dbraw/zinc/87/02/56/568870256.db2.gz ZZOMQBJLQQBGPJ-UHFFFAOYSA-N 0 2 448.859 4.261 50 0 IIAALN CCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000001773473 568906301 /nfs/dbraw/zinc/90/63/01/568906301.db2.gz ACUGGUOJLLOISM-UHFFFAOYSA-N 0 2 445.566 4.304 50 0 IIAALN Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000001773410 568906353 /nfs/dbraw/zinc/90/63/53/568906353.db2.gz HZBOKUIVUDKDDO-UHFFFAOYSA-N 0 2 431.539 4.050 50 0 IIAALN COc1cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc(OC)c1C ZINC000037111701 569140019 /nfs/dbraw/zinc/14/00/19/569140019.db2.gz FAXITFCKOJUKHR-UHFFFAOYSA-N 0 2 432.523 4.127 50 0 IIAALN CN(C)c1ccc(NS(=O)(=O)c2cc(Br)c(Cl)cc2Cl)nc1 ZINC000170617497 569147504 /nfs/dbraw/zinc/14/75/04/569147504.db2.gz ISWYJCPFMVDRKM-UHFFFAOYSA-N 0 2 425.135 4.018 50 0 IIAALN CC(C)(C)c1nnc(NS(=O)(=O)c2c(Cl)cc(F)cc2Br)s1 ZINC000095453620 569368261 /nfs/dbraw/zinc/36/82/61/569368261.db2.gz PACGOBRIXDKZKD-UHFFFAOYSA-N 0 2 428.736 4.191 50 0 IIAALN O=C(NCCc1ccccc1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 ZINC000003051816 569439262 /nfs/dbraw/zinc/43/92/62/569439262.db2.gz SKGMYVYDFFSDJX-UHFFFAOYSA-N 0 2 449.963 4.359 50 0 IIAALN COc1cc2c(cc1NS(=O)(=O)c1ccc(NC(C)=O)c(OC)c1)oc1ccccc12 ZINC000003330426 569446446 /nfs/dbraw/zinc/44/64/46/569446446.db2.gz UIJVLKMHKYQBFO-UHFFFAOYSA-N 0 2 440.477 4.362 50 0 IIAALN CCNC(=O)c1c2c(sc1NC(=O)c1cc(-c3cc(Cl)ccc3O)n[nH]1)CCCC2 ZINC000008845790 569478922 /nfs/dbraw/zinc/47/89/22/569478922.db2.gz ATMHSILVMNBGTQ-UHFFFAOYSA-N 0 2 444.944 4.378 50 0 IIAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000009409665 569531161 /nfs/dbraw/zinc/53/11/61/569531161.db2.gz GVWRUAYJZICJKK-UHFFFAOYSA-N 0 2 445.302 4.497 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2)c1ccccc1 ZINC000009510589 569542804 /nfs/dbraw/zinc/54/28/04/569542804.db2.gz UXZRMAVWADYBIJ-SFTDATJTSA-N 0 2 449.511 4.364 50 0 IIAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC)cc1OC ZINC000009645906 569556210 /nfs/dbraw/zinc/55/62/10/569556210.db2.gz QPWXFSDMODEICX-UHFFFAOYSA-N 0 2 447.534 4.410 50 0 IIAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1cccc(C(F)(F)F)c1 ZINC000009761998 569566406 /nfs/dbraw/zinc/56/64/06/569566406.db2.gz IYVCEPUEKPELOI-UHFFFAOYSA-N 0 2 449.863 4.201 50 0 IIAALN CSc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(C)cc2)n1 ZINC000009828590 569569763 /nfs/dbraw/zinc/56/97/63/569569763.db2.gz VWRCWVIAYASBLO-UHFFFAOYSA-N 0 2 433.580 4.155 50 0 IIAALN Cc1c(S(=O)(=O)Nc2ccccn2)cc(-c2nc(-c3cccc(Cl)c3)cs2)n1C ZINC000065008943 569583163 /nfs/dbraw/zinc/58/31/63/569583163.db2.gz QVTKGJSLMKFJQC-UHFFFAOYSA-N 0 2 444.969 4.973 50 0 IIAALN CCc1nc2sc([C@H](c3cccs3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854746 522538477 /nfs/dbraw/zinc/53/84/77/522538477.db2.gz MEUPRRQCHQGWEA-IBGZPJMESA-N 0 2 439.610 4.028 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)NC4CCCC4)ccc3s2)cc1 ZINC000013347538 525618764 /nfs/dbraw/zinc/61/87/64/525618764.db2.gz GCAJJMWTIFYYOQ-UHFFFAOYSA-N 0 2 430.555 4.470 50 0 IIAALN O=C([O-])c1ccc(N2CCN(c3cccc[nH+]3)CC2)c(NC(=O)c2cccc(Cl)c2)c1 ZINC000021882326 526374339 /nfs/dbraw/zinc/37/43/39/526374339.db2.gz XGFREHQZOXNRMN-UHFFFAOYSA-N 0 2 436.899 4.012 50 0 IIAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCC2 ZINC000001025139 555604376 /nfs/dbraw/zinc/60/43/76/555604376.db2.gz XULLPFXSHNPYND-UHFFFAOYSA-N 0 2 444.372 4.367 50 0 IIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1(c2ccccc2)CCCC1 ZINC000001143311 555651507 /nfs/dbraw/zinc/65/15/07/555651507.db2.gz MULFUTCPRVFKPC-UHFFFAOYSA-N 0 2 427.551 4.394 50 0 IIAALN CCOc1cccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]2)c1 ZINC000034764771 555905984 /nfs/dbraw/zinc/90/59/84/555905984.db2.gz SSGSJBALWVPTIE-UHFFFAOYSA-N 0 2 446.551 4.057 50 0 IIAALN COC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CC[C@H](C)C2 ZINC000002737595 556132209 /nfs/dbraw/zinc/13/22/09/556132209.db2.gz YZRCRMWFSWYJIJ-JTQLQIEISA-N 0 2 444.372 4.223 50 0 IIAALN CC[C@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Br)cn1 ZINC000002730603 556134280 /nfs/dbraw/zinc/13/42/80/556134280.db2.gz OCEVAZNXYRJCLW-OAHLLOKOSA-N 0 2 444.362 4.485 50 0 IIAALN CCSc1ccc(Cl)cc1NS(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl ZINC000013576866 556526444 /nfs/dbraw/zinc/52/64/44/556526444.db2.gz VYOHSJIJXIRZNK-UHFFFAOYSA-N 0 2 433.338 4.351 50 0 IIAALN O=C(Nc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1)c1ccccc1 ZINC000033007667 556656564 /nfs/dbraw/zinc/65/65/64/556656564.db2.gz NIFVGWIGFOIRPK-UHFFFAOYSA-N 0 2 427.482 4.489 50 0 IIAALN O=C(N[C@@H](c1ccccc1)[C@H]1CCCO1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000058328144 556781257 /nfs/dbraw/zinc/78/12/57/556781257.db2.gz IATXYAOVDCZFKB-CTNGQTDRSA-N 0 2 442.562 4.199 50 0 IIAALN Cc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)Nc1cccc(F)c1C ZINC000033308026 557087648 /nfs/dbraw/zinc/08/76/48/557087648.db2.gz MDYYTUSPRFIYIQ-UHFFFAOYSA-N 0 2 437.500 4.194 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccc(-c3ccc(C)cc3)nn2)c1C ZINC000033308166 557087790 /nfs/dbraw/zinc/08/77/90/557087790.db2.gz KMFURRDHLDTNGZ-UHFFFAOYSA-N 0 2 449.536 4.064 50 0 IIAALN CCc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5s4)c3=O)C2=O)cc1 ZINC000100068855 557226250 /nfs/dbraw/zinc/22/62/50/557226250.db2.gz HAACNFNCOBELSE-MRXNPFEDSA-N 0 2 432.505 4.106 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(c2ccccc2)=N3)cc1 ZINC000100634343 557267018 /nfs/dbraw/zinc/26/70/18/557267018.db2.gz FPCLLDZYBDMZBB-JOCHJYFZSA-N 0 2 443.532 4.443 50 0 IIAALN CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(C(C)C)cc3)C2)c(O)[nH]c1=S ZINC000101456181 557286723 /nfs/dbraw/zinc/28/67/23/557286723.db2.gz YRACXXCIUYAYHF-GOSISDBHSA-N 0 2 428.558 4.233 50 0 IIAALN CCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S ZINC000101456181 557286725 /nfs/dbraw/zinc/28/67/25/557286725.db2.gz YRACXXCIUYAYHF-GOSISDBHSA-N 0 2 428.558 4.233 50 0 IIAALN CC(C)c1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494725 557288597 /nfs/dbraw/zinc/28/85/97/557288597.db2.gz GTGIEOAHUHCSNR-HXUWFJFHSA-N 0 2 435.549 4.271 50 0 IIAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)NCc1ccccc1 ZINC000101505507 557290248 /nfs/dbraw/zinc/29/02/48/557290248.db2.gz FSHSOXDKNJBCKS-UHFFFAOYSA-N 0 2 432.549 4.480 50 0 IIAALN Cc1nc(-n2[nH]c(C)c(CCC(=O)Nc3ccc(Br)cc3)c2=O)sc1C ZINC000101833278 557301458 /nfs/dbraw/zinc/30/14/58/557301458.db2.gz QUODVVIAXPOIHW-UHFFFAOYSA-N 0 2 435.347 4.293 50 0 IIAALN CC[C@@H](C)[C@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O)c1nc2ccccc2[nH]1 ZINC000102783810 557387611 /nfs/dbraw/zinc/38/76/11/557387611.db2.gz FXJWJXQCWZKHEK-YJYMSZOUSA-N 0 2 435.553 4.099 50 0 IIAALN COc1ccccc1S(=O)(=O)Nc1ccnc2c(Cl)cc(Br)cc12 ZINC000225695049 557765088 /nfs/dbraw/zinc/76/50/88/557765088.db2.gz KRSVRQKOSZZUFF-UHFFFAOYSA-N 0 2 427.707 4.460 50 0 IIAALN CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1 ZINC000001794664 562924657 /nfs/dbraw/zinc/92/46/57/562924657.db2.gz YZJIMHMBSBBSTG-UHFFFAOYSA-N 0 2 429.498 4.215 50 0 IIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000015731462 568814732 /nfs/dbraw/zinc/81/47/32/568814732.db2.gz KPEYQDSTGPDSSS-UHFFFAOYSA-N 0 2 438.839 4.389 50 0 IIAALN CCCCc1ccc2[nH]cc(CCNC(C)=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c2c1 ZINC000575443717 568869591 /nfs/dbraw/zinc/86/95/91/568869591.db2.gz JFDLAFQMJDBFSI-QJOMJCCJSA-N 0 2 444.535 4.200 50 0 IIAALN COc1ccc(NS(=O)(=O)c2ccc(Br)c(Cl)c2)c(C(F)(F)F)n1 ZINC000170609089 569144576 /nfs/dbraw/zinc/14/45/76/569144576.db2.gz CXGUDDCLICRBSI-UHFFFAOYSA-N 0 2 445.644 4.326 50 0 IIAALN CC1CCC(NC(=O)CCCCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000009434325 569296283 /nfs/dbraw/zinc/29/62/83/569296283.db2.gz HXBMSSUXNVSBPO-UHFFFAOYSA-N 0 2 431.558 4.043 50 0 IIAALN COc1cc(NC(=O)NC2CCCC2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349591 569313198 /nfs/dbraw/zinc/31/31/98/569313198.db2.gz PKVQEDNRNMUBNR-UHFFFAOYSA-N 0 2 446.554 4.170 50 0 IIAALN C[C@@H](c1ccccc1Cl)N(C)C(=O)Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1 ZINC000079015066 569321999 /nfs/dbraw/zinc/32/19/99/569321999.db2.gz KRTOLAWAUMLBIB-ZDUSSCGKSA-N 0 2 433.921 4.089 50 0 IIAALN CC(C)CCNC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)cn(CCC(C)C)c1=O ZINC000003260944 569443224 /nfs/dbraw/zinc/44/32/24/569443224.db2.gz UQARBULHPMJQCM-UHFFFAOYSA-N 0 2 432.948 4.260 50 0 IIAALN COc1ccccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F ZINC000003448444 569451527 /nfs/dbraw/zinc/45/15/27/569451527.db2.gz HGSULLJIGCDZQF-UHFFFAOYSA-N 0 2 429.338 4.456 50 0 IIAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000009645805 569556230 /nfs/dbraw/zinc/55/62/30/569556230.db2.gz KPPZYBFLMHMQIH-UHFFFAOYSA-N 0 2 433.507 4.020 50 0 IIAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)s2)on1 ZINC000009688961 569560863 /nfs/dbraw/zinc/56/08/63/569560863.db2.gz DLJOTHMERWGNHA-UHFFFAOYSA-N 0 2 442.902 4.043 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cc(Cl)ccc3C)cs2)cc1 ZINC000009828596 569569799 /nfs/dbraw/zinc/56/97/99/569569799.db2.gz YEELCULZBXPPAL-UHFFFAOYSA-N 0 2 435.958 4.395 50 0 IIAALN CCCCNC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112507 520626832 /nfs/dbraw/zinc/62/68/32/520626832.db2.gz JNABJMOZDLJFTG-UHFFFAOYSA-N 0 2 443.594 4.226 50 0 IIAALN CCCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112507 520626843 /nfs/dbraw/zinc/62/68/43/520626843.db2.gz JNABJMOZDLJFTG-UHFFFAOYSA-N 0 2 443.594 4.226 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)ccc3C(C)C)cc2)no1 ZINC000002696386 555800042 /nfs/dbraw/zinc/80/00/42/555800042.db2.gz MKUQIWZQUNNCTO-UHFFFAOYSA-N 0 2 443.525 4.233 50 0 IIAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccccc1 ZINC000009891857 556315366 /nfs/dbraw/zinc/31/53/66/556315366.db2.gz APUYAGUSNZNSIP-UHFFFAOYSA-N 0 2 448.519 4.421 50 0 IIAALN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000013949448 556344188 /nfs/dbraw/zinc/34/41/88/556344188.db2.gz CARMEOHGLANNCH-STQMWFEESA-N 0 2 449.019 4.154 50 0 IIAALN O=C(Nc1cc(=O)nc2[nH]c(CCc3ccccc3)nn21)c1ccc(Cl)cc1Cl ZINC000016977682 556652120 /nfs/dbraw/zinc/65/21/20/556652120.db2.gz NUOMANNWEIIQGU-UHFFFAOYSA-N 0 2 428.279 4.174 50 0 IIAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)s1 ZINC000003236146 556806607 /nfs/dbraw/zinc/80/66/07/556806607.db2.gz UEZYZKGMHGWMFM-UHFFFAOYSA-N 0 2 426.869 4.058 50 0 IIAALN CCc1cc2c([nH]c(=S)n(NC(=O)c3cc(Br)c(CC)s3)c2=O)s1 ZINC000019640061 556836928 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IIAALN COc1cc(CCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc(OC)c1 ZINC000023194773 557072661 /nfs/dbraw/zinc/07/26/61/557072661.db2.gz ZXHKOGYSLKLCSJ-UHFFFAOYSA-N 0 2 446.550 4.137 50 0 IIAALN Cc1cc(C)nc(Nc2nc(CC(=O)NCc3ccccc3OC(F)(F)F)cs2)n1 ZINC000049029520 557089069 /nfs/dbraw/zinc/08/90/69/557089069.db2.gz QXTHXKPWEUALRF-UHFFFAOYSA-N 0 2 437.447 4.051 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccccc1 ZINC000101022304 557214502 /nfs/dbraw/zinc/21/45/02/557214502.db2.gz JNFUMZBPUHXYAB-NRFANRHFSA-N 0 2 447.495 4.274 50 0 IIAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)N1CCc2ccccc2C1 ZINC000101505286 557290181 /nfs/dbraw/zinc/29/01/81/557290181.db2.gz YPMDLUPYESAQRE-UHFFFAOYSA-N 0 2 430.533 4.137 50 0 IIAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000101983632 557309853 /nfs/dbraw/zinc/30/98/53/557309853.db2.gz YQZRPTQEYVZQFT-AWEZNQCLSA-N 0 2 438.896 4.197 50 0 IIAALN CCSc1nnc2c(n1)O[C@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100498341 557410612 /nfs/dbraw/zinc/41/06/12/557410612.db2.gz ZIERELBXDWINNW-LJQANCHMSA-N 0 2 432.509 4.353 50 0 IIAALN COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](CO)C(C)C ZINC000029134950 563076090 /nfs/dbraw/zinc/07/60/90/563076090.db2.gz JUZYLCPPVHEVSV-IBGZPJMESA-N 0 2 447.890 4.281 50 0 in-man IIAALN Cc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)o1 ZINC000137138250 568738630 /nfs/dbraw/zinc/73/86/30/568738630.db2.gz NFIBXZLLMXOARD-UHFFFAOYSA-N 0 2 440.503 4.343 50 0 IIAALN CC(NCc1ccccc1Cl)=C1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O ZINC000001407380 568787181 /nfs/dbraw/zinc/78/71/81/568787181.db2.gz OHHFJSNBIOIPBB-LFIBNONCSA-N 0 2 437.805 4.005 50 0 IIAALN C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006156126 568848258 /nfs/dbraw/zinc/84/82/58/568848258.db2.gz GASKOROPHWTUTL-LBPRGKRZSA-N 0 2 437.930 4.003 50 0 IIAALN Cc1cc(Nc2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2)nc(N2CCCC2)[nH+]1 ZINC000064814508 568964050 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ZINC000009670133 569558205 /nfs/dbraw/zinc/55/82/05/569558205.db2.gz JDKHNPFHGKWBPV-UHFFFAOYSA-N 0 2 446.912 4.410 50 0 IIAALN Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000009715087 569563002 /nfs/dbraw/zinc/56/30/02/569563002.db2.gz MZJYENCMMJZUAJ-UHFFFAOYSA-N 0 2 441.459 4.082 50 0 IIAALN O=C(NCc1ccccn1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1 ZINC000010274398 569580376 /nfs/dbraw/zinc/58/03/76/569580376.db2.gz FJQBPDNOHLDMHS-UHFFFAOYSA-N 0 2 436.924 4.086 50 0 IIAALN Cc1ccc(N2C(=O)c3ccccc3C(=C[NH2+]Nc3ccc(C(=O)[O-])cc3)C2=O)cc1C ZINC000009579959 132322234 /nfs/dbraw/zinc/32/22/34/132322234.db2.gz NSTQKWOSXXLWLT-HMAPJEAMSA-N 0 2 427.460 4.146 50 0 IIAALN COc1cccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccccc1 ZINC000009892662 132330953 /nfs/dbraw/zinc/33/09/53/132330953.db2.gz MMQBGEKJHAZQSD-UHFFFAOYSA-N 0 2 448.519 4.421 50 0 IIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(OC)c2)s1 ZINC000033306490 521194942 /nfs/dbraw/zinc/19/49/42/521194942.db2.gz 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CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1 ZINC000000671822 555531627 /nfs/dbraw/zinc/53/16/27/555531627.db2.gz CRWJSQKQKOMKTJ-UHFFFAOYSA-N 0 2 437.934 4.199 50 0 IIAALN CC(=O)Oc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000000838266 555567398 /nfs/dbraw/zinc/56/73/98/555567398.db2.gz VYMMAEYUBANPSF-UHFFFAOYSA-N 0 2 429.064 4.095 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)no1 ZINC000001116302 555634612 /nfs/dbraw/zinc/63/46/12/555634612.db2.gz JCGPIGSDDCMUKR-MDZDMXLPSA-N 0 2 435.864 4.228 50 0 IIAALN CC1(C)[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1C=C(Cl)Cl ZINC000004417370 555993967 /nfs/dbraw/zinc/99/39/67/555993967.db2.gz USEOXMRMPRBGDU-OCCSQVGLSA-N 0 2 446.381 4.474 50 0 IIAALN CC1CCC(NC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(=O)[nH]2)CC1 ZINC000032778464 556351329 /nfs/dbraw/zinc/35/13/29/556351329.db2.gz KTDZGFPRJUBGSR-UHFFFAOYSA-N 0 2 433.386 4.400 50 0 IIAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)[nH]c2=O)cc1 ZINC000032778593 556351417 /nfs/dbraw/zinc/35/14/17/556351417.db2.gz JMKFJXIZIZBRCR-UHFFFAOYSA-N 0 2 436.415 4.182 50 0 IIAALN Cc1c2cc(Br)ccc2oc1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000028969954 556465200 /nfs/dbraw/zinc/46/52/00/556465200.db2.gz ICPSAZOSOFFBQI-UHFFFAOYSA-N 0 2 432.299 4.074 50 0 IIAALN COc1ccc(-c2nnc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)[nH]c2=O)cc1 ZINC000024748001 557161750 /nfs/dbraw/zinc/16/17/50/557161750.db2.gz RPUBWLLALYKZIH-HXUWFJFHSA-N 0 2 436.537 4.099 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(O)c3)C2)c(=O)n(C)c1=S ZINC000101495463 557288937 /nfs/dbraw/zinc/28/89/37/557288937.db2.gz GTKFIHPOKLGUCB-QGZVFWFLSA-N 0 2 425.535 4.222 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)cc3)C2)c(=O)n(C)c1=S ZINC000101495412 557288997 /nfs/dbraw/zinc/28/89/97/557288997.db2.gz WCCPIBXUBPKHOZ-QGZVFWFLSA-N 0 2 425.535 4.222 50 0 IIAALN CC[C@H](C)[C@@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O)c1nc2ccccc2[nH]1 ZINC000102783817 557387785 /nfs/dbraw/zinc/38/77/85/557387785.db2.gz FXJWJXQCWZKHEK-ORAYPTAESA-N 0 2 435.553 4.099 50 0 IIAALN Cn1c2ccccc2nc1CCc1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000015870561 568852010 /nfs/dbraw/zinc/85/20/10/568852010.db2.gz OJTJTNCBMZRCQX-UHFFFAOYSA-N 0 2 427.476 4.438 50 0 IIAALN O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccccc1F ZINC000015882143 568856556 /nfs/dbraw/zinc/85/65/56/568856556.db2.gz VVJUYDWBQAMPCV-UHFFFAOYSA-N 0 2 426.517 4.464 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl ZINC000006250943 568880879 /nfs/dbraw/zinc/88/08/79/568880879.db2.gz SWCXXURFEZWSNN-HUUCEWRRSA-N 0 2 436.961 4.268 50 0 IIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)s1 ZINC000001770507 568906131 /nfs/dbraw/zinc/90/61/31/568906131.db2.gz YDPOLFBPELUBIO-UHFFFAOYSA-N 0 2 448.595 4.022 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2ccno2)cc1Cl ZINC000064844961 568971725 /nfs/dbraw/zinc/97/17/25/568971725.db2.gz GKPUEAOXXCYKND-UHFFFAOYSA-N 0 2 428.919 4.491 50 0 IIAALN O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)NCc1cccs1 ZINC000013850387 569157296 /nfs/dbraw/zinc/15/72/96/569157296.db2.gz ZZOGBELRPQWSAZ-UHFFFAOYSA-N 0 2 426.972 4.123 50 0 IIAALN CC1(C)Cc2c(sc3nc(Nc4ccccc4)n(NC(=O)c4ccco4)c(=O)c32)CO1 ZINC000002207960 569193816 /nfs/dbraw/zinc/19/38/16/569193816.db2.gz JFBCEQNEUZPDNK-UHFFFAOYSA-N 0 2 436.493 4.030 50 0 IIAALN COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC ZINC000013137290 569311553 /nfs/dbraw/zinc/31/15/53/569311553.db2.gz JIAGZWVFTLLERR-UHFFFAOYSA-N 0 2 448.722 4.007 50 0 IIAALN O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000002632319 569412506 /nfs/dbraw/zinc/41/25/06/569412506.db2.gz VTHMUPYDJJBXAK-UHFFFAOYSA-N 0 2 425.535 4.003 50 0 IIAALN O=C([O-])c1cc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)c(Cl)cc1Cl ZINC000057342212 569431344 /nfs/dbraw/zinc/43/13/44/569431344.db2.gz TYDYGRKMPDJLQG-UHFFFAOYSA-N 0 2 429.325 4.483 50 0 IIAALN COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)cc1 ZINC000003631229 569455370 /nfs/dbraw/zinc/45/53/70/569455370.db2.gz GNICMSBAMFHQTO-UHFFFAOYSA-N 0 2 445.544 4.240 50 0 biogenic IIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4ccc(OC)cc4)cc3[nH]c2=S)cc1 ZINC000003632274 569455392 /nfs/dbraw/zinc/45/53/92/569455392.db2.gz FSVVPHYXFPWUSG-UHFFFAOYSA-N 0 2 447.516 4.003 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@@H+]([C@@H](C(=O)[O-])c2c[nH]c4ccc(OC)cc42)CC3)cc1 ZINC000031813522 569457933 /nfs/dbraw/zinc/45/79/33/569457933.db2.gz HHMTZBBVSIZKDM-JOCHJYFZSA-N 0 2 449.532 4.493 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@H+]([C@@H](C(=O)[O-])c2c[nH]c4ccc(OC)cc42)CC3)cc1 ZINC000031813522 569457934 /nfs/dbraw/zinc/45/79/34/569457934.db2.gz HHMTZBBVSIZKDM-JOCHJYFZSA-N 0 2 449.532 4.493 50 0 IIAALN O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000008879477 569481397 /nfs/dbraw/zinc/48/13/97/569481397.db2.gz ASELBKGUADGIIT-UHFFFAOYSA-N 0 2 439.562 4.141 50 0 IIAALN CC(C)(C)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000040058357 569484683 /nfs/dbraw/zinc/48/46/83/569484683.db2.gz XCDLJOKZZILZBQ-UHFFFAOYSA-N 0 2 445.566 4.259 50 0 IIAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000009645913 569556194 /nfs/dbraw/zinc/55/61/94/569556194.db2.gz LVIUDXPDFGAIHL-UHFFFAOYSA-N 0 2 445.518 4.164 50 0 IIAALN Cc1cc(C)cc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1 ZINC000009828535 569569731 /nfs/dbraw/zinc/56/97/31/569569731.db2.gz CQKYIKOREQWHBS-UHFFFAOYSA-N 0 2 435.958 4.395 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1 ZINC000009828597 569569804 /nfs/dbraw/zinc/56/98/04/569569804.db2.gz AJCAKHPFRRKFBH-UHFFFAOYSA-N 0 2 435.958 4.395 50 0 IIAALN Cc1c(S(=O)(=O)Nc2ccccn2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)n1C ZINC000065008787 569583145 /nfs/dbraw/zinc/58/31/45/569583145.db2.gz SUUBMTXLUCQOLQ-UHFFFAOYSA-N 0 2 444.969 4.973 50 0 IIAALN CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088662 193878204 /nfs/dbraw/zinc/87/82/04/193878204.db2.gz IEEYAOZRFWPLEB-GOSISDBHSA-N 0 2 431.539 4.048 50 0 IIAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000035377938 519750152 /nfs/dbraw/zinc/75/01/52/519750152.db2.gz IUCILGMRJWJIOS-UHFFFAOYSA-N 0 2 445.504 4.087 50 0 IIAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1 ZINC000035557205 521521120 /nfs/dbraw/zinc/52/11/20/521521120.db2.gz GLFAGSKZYZRTCJ-UHFFFAOYSA-N 0 2 433.511 4.043 50 0 IIAALN COC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)s2)on1 ZINC000021540587 521793627 /nfs/dbraw/zinc/79/36/27/521793627.db2.gz IVMFIRGDFVAHOH-UHFFFAOYSA-N 0 2 432.401 4.009 50 0 IIAALN CC[C@@H](C)NC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O ZINC000034763389 522155953 /nfs/dbraw/zinc/15/59/53/522155953.db2.gz CLHCUALIJWZFME-OAHLLOKOSA-N 0 2 440.931 4.324 50 0 IIAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(C)c1 ZINC000035377879 523086751 /nfs/dbraw/zinc/08/67/51/523086751.db2.gz GNBBHQKDJZIQIK-GOSISDBHSA-N 0 2 437.525 4.020 50 0 IIAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc2[nH]c1=S ZINC000020645425 524518118 /nfs/dbraw/zinc/51/81/18/524518118.db2.gz YZQHVTREQDBBFY-IYBDPMFKSA-N 0 2 437.565 4.234 50 0 IIAALN CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000676844 555535229 /nfs/dbraw/zinc/53/52/29/555535229.db2.gz KVOITWAARPPUJP-HNNXBMFYSA-N 0 2 445.566 4.475 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)no1 ZINC000000689166 555541671 /nfs/dbraw/zinc/54/16/71/555541671.db2.gz YOMDQBDUGMGLGI-UHFFFAOYSA-N 0 2 443.525 4.099 50 0 IIAALN CSc1nnc(-c2csc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)n1C ZINC000001038334 555609163 /nfs/dbraw/zinc/60/91/63/555609163.db2.gz NQHLSGJVKFOGAI-UHFFFAOYSA-N 0 2 434.490 4.085 50 0 IIAALN Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000001773806 555714014 /nfs/dbraw/zinc/71/40/14/555714014.db2.gz AVJFISPPWLFDPR-UHFFFAOYSA-N 0 2 431.539 4.050 50 0 IIAALN CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004417375 555994002 /nfs/dbraw/zinc/99/40/02/555994002.db2.gz USEOXMRMPRBGDU-JSGCOSHPSA-N 0 2 446.381 4.474 50 0 IIAALN CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088663 556075961 /nfs/dbraw/zinc/07/59/61/556075961.db2.gz YTGWXHORXYKYRY-GOSISDBHSA-N 0 2 431.539 4.048 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccc4ccccc43)cc2)nc(C)n1 ZINC000003300555 556811305 /nfs/dbraw/zinc/81/13/05/556811305.db2.gz ICHNNAYKRACFSQ-UHFFFAOYSA-N 0 2 446.532 4.229 50 0 IIAALN COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)n[nH]3)sc2C)cc1 ZINC000033173888 556883986 /nfs/dbraw/zinc/88/39/86/556883986.db2.gz HPDQIPDWTNQSHR-UHFFFAOYSA-N 0 2 445.444 4.053 50 0 IIAALN CCCn1c2ccccc2nc1CCc1ccccc1NS(=O)(=O)c1cnn(CC)c1 ZINC000033275369 557053839 /nfs/dbraw/zinc/05/38/39/557053839.db2.gz XXLLRGPNVQBARY-UHFFFAOYSA-N 0 2 437.569 4.249 50 0 IIAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2)s1 ZINC000033306454 557085393 /nfs/dbraw/zinc/08/53/93/557085393.db2.gz ZDZMUUCMGKLVTN-SOFGYWHQSA-N 0 2 435.502 4.422 50 0 IIAALN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1nc(=O)c3sccc3[nH]1)CC2 ZINC000023956708 557128085 /nfs/dbraw/zinc/12/80/85/557128085.db2.gz PKALLSHWMQQRAP-QFIPXVFZSA-N 0 2 433.533 4.150 50 0 IIAALN CN(C)C(=O)[C@H](Sc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)c1ccccc1 ZINC000024747039 557161284 /nfs/dbraw/zinc/16/12/84/557161284.db2.gz YVJSSOWSBQKJCT-HXUWFJFHSA-N 0 2 436.581 4.387 50 0 IIAALN CC(C)(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1 ZINC000018157959 557244595 /nfs/dbraw/zinc/24/45/95/557244595.db2.gz RJYFNSQGVJCSDS-UHFFFAOYSA-N 0 2 426.517 4.335 50 0 IIAALN O=C(c1ccc(Cn2c(=O)c3sccc3[nH]c2=S)cc1)N1CCc2ccccc2C1 ZINC000102750886 557382856 /nfs/dbraw/zinc/38/28/56/557382856.db2.gz AZMJRCBRZVUNDK-UHFFFAOYSA-N 0 2 433.558 4.367 50 0 IIAALN CC(C)C[N@@H+]1Cc2cccc([N-]S(=O)(=O)c3cc(Br)cnc3Cl)c2C1 ZINC000408518415 557412337 /nfs/dbraw/zinc/41/23/37/557412337.db2.gz GJLPFZZARHBENO-UHFFFAOYSA-N 0 2 444.782 4.270 50 0 IIAALN CC(C)C[N@H+]1Cc2cccc([N-]S(=O)(=O)c3cc(Br)cnc3Cl)c2C1 ZINC000408518415 557412341 /nfs/dbraw/zinc/41/23/41/557412341.db2.gz GJLPFZZARHBENO-UHFFFAOYSA-N 0 2 444.782 4.270 50 0 IIAALN Cc1cc(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)ccc1Br ZINC000045961637 557555301 /nfs/dbraw/zinc/55/53/01/557555301.db2.gz QEPVZIJSLNFTEH-UHFFFAOYSA-N 0 2 443.388 4.246 50 0 IIAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)c1 ZINC000002416834 562927556 /nfs/dbraw/zinc/92/75/56/562927556.db2.gz KUHZWBIJNLPUBL-UHFFFAOYSA-N 0 2 448.504 4.080 50 0 aggregator IIAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034763356 568737966 /nfs/dbraw/zinc/73/79/66/568737966.db2.gz IQKQPKJLFAFJJM-UHFFFAOYSA-N 0 2 434.540 4.105 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2 ZINC000006116382 568828520 /nfs/dbraw/zinc/82/85/20/568828520.db2.gz OGBYLXMAFWODNT-CVEARBPZSA-N 0 2 438.340 4.103 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000006116387 568828703 /nfs/dbraw/zinc/82/87/03/568828703.db2.gz OGBYLXMAFWODNT-JKSUJKDBSA-N 0 2 438.340 4.103 50 0 IIAALN COc1ccccc1C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862104 568848474 /nfs/dbraw/zinc/84/84/74/568848474.db2.gz LHJNSVDGTUIDSJ-UHFFFAOYSA-N 0 2 439.518 4.358 50 0 IIAALN CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1ccc(OC)cc1OC ZINC000065060231 569095845 /nfs/dbraw/zinc/09/58/45/569095845.db2.gz HSCORGNFEKJREY-UHFFFAOYSA-N 0 2 434.539 4.335 50 0 IIAALN CCCc1ccc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@@H](C(F)(F)F)[C@H]2C)cc1 ZINC000089960462 569168955 /nfs/dbraw/zinc/16/89/55/569168955.db2.gz HXPYATNKZYVCTA-MLGOLLRUSA-N 0 2 443.447 4.111 50 0 IIAALN COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc(OC)c1OC ZINC000253400771 569264797 /nfs/dbraw/zinc/26/47/97/569264797.db2.gz FEAJSMWJJAMBDH-KRWDZBQOSA-N 0 2 434.444 4.090 50 0 biogenic IIAALN Cc1csc(-c2cccc(S(=O)(=O)Nc3nnc(-c4ccc(F)c(F)c4)o3)c2)n1 ZINC000253428726 569267650 /nfs/dbraw/zinc/26/76/50/569267650.db2.gz NXRSLBJHMMAXMR-UHFFFAOYSA-N 0 2 434.449 4.248 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(C)cc2)cc1 ZINC000002418749 569301776 /nfs/dbraw/zinc/30/17/76/569301776.db2.gz YPKYAUOOQMUVQV-UHFFFAOYSA-N 0 2 434.521 4.360 50 0 IIAALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1O ZINC000096116105 569383590 /nfs/dbraw/zinc/38/35/90/569383590.db2.gz WPTILOUEFDZEIH-OAHLLOKOSA-N 0 2 430.412 4.321 50 0 biogenic IIAALN CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1 ZINC000002472488 569404414 /nfs/dbraw/zinc/40/44/14/569404414.db2.gz IAJWFABNVLHZAA-CRAIPNDOSA-N 0 2 438.343 4.215 50 0 IIAALN O=C(NC1CCCCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003043904 569438505 /nfs/dbraw/zinc/43/85/05/569438505.db2.gz IIAOICGFWYGUHN-UHFFFAOYSA-N 0 2 427.957 4.449 50 0 IIAALN O=S(=O)(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1ccccc1OC(F)(F)F ZINC000031721695 569457135 /nfs/dbraw/zinc/45/71/35/569457135.db2.gz VTRLTADBPKKOAJ-UHFFFAOYSA-N 0 2 449.472 4.102 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@@H+]([C@H](C(=O)[O-])c2c[nH]c4c2cccc4OC)CC3)cc1 ZINC000031815037 569457936 /nfs/dbraw/zinc/45/79/36/569457936.db2.gz LWJZICHEBPDXAW-QFIPXVFZSA-N 0 2 449.532 4.493 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@H+]([C@H](C(=O)[O-])c2c[nH]c4c2cccc4OC)CC3)cc1 ZINC000031815037 569457937 /nfs/dbraw/zinc/45/79/37/569457937.db2.gz LWJZICHEBPDXAW-QFIPXVFZSA-N 0 2 449.532 4.493 50 0 IIAALN O=C(COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)c1c[nH]c2ccccc12 ZINC000009284632 569519114 /nfs/dbraw/zinc/51/91/14/569519114.db2.gz QIIZNUPQEGGBNG-UHFFFAOYSA-N 0 2 429.354 4.118 50 0 IIAALN CCOc1ccc(NC(=O)CSc2[nH]c3cc(Cl)ccc3c(=O)c2C(=O)OC)cc1 ZINC000009300241 569520645 /nfs/dbraw/zinc/52/06/45/569520645.db2.gz MKHAYHAIBYEZAW-UHFFFAOYSA-N 0 2 446.912 4.098 50 0 IIAALN Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3F)c2)c1 ZINC000009548711 569546520 /nfs/dbraw/zinc/54/65/20/569546520.db2.gz BZCVMHXFKYWWNW-UHFFFAOYSA-N 0 2 434.514 4.044 50 0 IIAALN Cc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccc(Br)cc43)CC2)c(C)c1 ZINC000020744792 524964961 /nfs/dbraw/zinc/96/49/61/524964961.db2.gz VPUGGFRIDGXTEQ-NRFANRHFSA-N 0 2 442.357 4.495 50 0 IIAALN Cc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000012525867 525308414 /nfs/dbraw/zinc/30/84/14/525308414.db2.gz PSTMSMUEHRNQBH-UHFFFAOYSA-N 0 2 442.971 4.312 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NS(=O)(=O)c1cccs1 ZINC000012526055 525606735 /nfs/dbraw/zinc/60/67/35/525606735.db2.gz VFCLOEJSYPQCSE-UHFFFAOYSA-N 0 2 442.971 4.312 50 0 IIAALN O=C(Nc1ccc(OC(F)(F)F)cc1)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000012627883 527240688 /nfs/dbraw/zinc/24/06/88/527240688.db2.gz QOHUYTQURGDFFE-UHFFFAOYSA-N 0 2 449.457 4.156 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)no1 ZINC000000651317 555522923 /nfs/dbraw/zinc/52/29/23/555522923.db2.gz SAKMTGFBMBBSBS-UHFFFAOYSA-N 0 2 426.281 4.343 50 0 IIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)cc2)cc1 ZINC000001044295 555610659 /nfs/dbraw/zinc/61/06/59/555610659.db2.gz WEOHILQJNAZMNX-UHFFFAOYSA-N 0 2 447.520 4.441 50 0 IIAALN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C ZINC000002804469 556143079 /nfs/dbraw/zinc/14/30/79/556143079.db2.gz POVPAIUPZDTDDT-UHFFFAOYSA-N 0 2 443.907 4.211 50 0 IIAALN C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008722868 556203740 /nfs/dbraw/zinc/20/37/40/556203740.db2.gz QWHWAWJDUAGCED-GFCCVEGCSA-N 0 2 437.930 4.003 50 0 IIAALN O=C(Nc1cccc(O)c1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013693308 556282855 /nfs/dbraw/zinc/28/28/55/556282855.db2.gz YREYHBILLPPPQX-UHFFFAOYSA-N 0 2 443.481 4.194 50 0 IIAALN CCn1c2ccccc2nc1NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030569825 556497956 /nfs/dbraw/zinc/49/79/56/556497956.db2.gz ZZZLDYWHUTUMNC-UHFFFAOYSA-N 0 2 440.550 4.100 50 0 IIAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc([NH+]2CCCCCC2)cc1C(=O)[O-] ZINC000033007306 556655777 /nfs/dbraw/zinc/65/57/77/556655777.db2.gz OIRSYNSMVJNZEQ-UHFFFAOYSA-N 0 2 438.933 4.228 50 0 IIAALN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000020294311 557006303 /nfs/dbraw/zinc/00/63/03/557006303.db2.gz WVYQKGDYTIOOFM-UHFFFAOYSA-N 0 2 449.376 4.184 50 0 IIAALN CCOc1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccc(-c3ccccc3)nn2)c1C ZINC000033308012 557087053 /nfs/dbraw/zinc/08/70/53/557087053.db2.gz RYGLFBNUPZUIAK-UHFFFAOYSA-N 0 2 449.536 4.146 50 0 IIAALN O=S(=O)(Nc1nc(CN2CCCCC2)nc2sc3c(c21)CCC3)c1ccc(F)cc1 ZINC000023408415 557091034 /nfs/dbraw/zinc/09/10/34/557091034.db2.gz PTYGGFOYAJGTNG-UHFFFAOYSA-N 0 2 446.573 4.106 50 0 IIAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccs1 ZINC000000812377 557256656 /nfs/dbraw/zinc/25/66/56/557256656.db2.gz JWRBUGYVHJHSLN-UHFFFAOYSA-N 0 2 428.944 4.003 50 0 IIAALN COc1ccc(OC)c([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)[C@H]2c2nncs2)c1 ZINC000102485002 557331137 /nfs/dbraw/zinc/33/11/37/557331137.db2.gz HXVRPCULRVNSNC-HKUYNNGSSA-N 0 2 434.473 4.082 50 0 IIAALN CCOC(=O)[C@H](C(=O)CSc1nc2ccccc2n1C(F)F)c1nc(C)cs1 ZINC000102905646 557411673 /nfs/dbraw/zinc/41/16/73/557411673.db2.gz WVFNOWQHMFIHKX-CQSZACIVSA-N 0 2 425.482 4.204 50 0 IIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(-c3cnc(C)o3)ccc2OC)c1 ZINC000008608308 562957497 /nfs/dbraw/zinc/95/74/97/562957497.db2.gz AENLPSVWSOGEAG-UHFFFAOYSA-N 0 2 432.498 4.257 50 0 IIAALN CC1=NN(c2nnc3c4cc(Br)ccc4[nH]c3n2)C(=O)C1Cc1ccccc1 ZINC000001513450 568839375 /nfs/dbraw/zinc/83/93/75/568839375.db2.gz CPJZNENTYASTKU-UHFFFAOYSA-N 0 2 435.285 4.059 50 0 IIAALN COc1ccccc1-c1nnc(SCc2cc(=O)oc3cc(O)c(Cl)cc23)n1C ZINC000012950851 568872222 /nfs/dbraw/zinc/87/22/22/568872222.db2.gz WWQLWPHMTCJJID-UHFFFAOYSA-N 0 2 429.885 4.248 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2ccc(-c3cc(C)no3)cc2OC)cc1Cl ZINC000064979410 569077879 /nfs/dbraw/zinc/07/78/79/569077879.db2.gz AUFIQBNQSBADSJ-UHFFFAOYSA-N 0 2 438.889 4.130 50 0 IIAALN COc1cccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c1 ZINC000065098025 569104566 /nfs/dbraw/zinc/10/45/66/569104566.db2.gz RMFJLVMFMDYNNM-UHFFFAOYSA-N 0 2 431.470 4.414 50 0 IIAALN CCOc1ccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)cc1 ZINC000016848485 569164157 /nfs/dbraw/zinc/16/41/57/569164157.db2.gz XWDQOSBKVBCDKV-UHFFFAOYSA-N 0 2 449.529 4.053 50 0 IIAALN CCCc1ccc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@H](C(F)(F)F)[C@H]2C)cc1 ZINC000089960464 569168969 /nfs/dbraw/zinc/16/89/69/569168969.db2.gz HXPYATNKZYVCTA-WBMJQRKESA-N 0 2 443.447 4.111 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)sc2C)cc1Cl ZINC000096323453 569395391 /nfs/dbraw/zinc/39/53/91/569395391.db2.gz MWFCJKXCUZHNAS-UHFFFAOYSA-N 0 2 428.919 4.491 50 0 IIAALN Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Br ZINC000002730954 569419297 /nfs/dbraw/zinc/41/92/97/569419297.db2.gz DZOWUTZCVLEEGX-CYBMUJFWSA-N 0 2 444.362 4.403 50 0 IIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(O)cc2)CC(=O)O4)cc1O ZINC000217671781 569451502 /nfs/dbraw/zinc/45/15/02/569451502.db2.gz DZZMCXMLGHKYLT-HNNXBMFYSA-N 0 2 446.411 4.026 50 0 biogenic IIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(F)c2)CC(=O)O4)cc1O ZINC000217724740 569452281 /nfs/dbraw/zinc/45/22/81/569452281.db2.gz AQKLQKZAWSXBGH-HNNXBMFYSA-N 0 2 448.402 4.460 50 0 biogenic IIAALN Cc1nc2ccccc2nc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc32)CC1 ZINC000032090070 569459520 /nfs/dbraw/zinc/45/95/20/569459520.db2.gz BLDVOIFTTZYECG-OAQYLSRUSA-N 0 2 435.915 4.021 50 0 IIAALN CCCCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000009097048 569501535 /nfs/dbraw/zinc/50/15/35/569501535.db2.gz AWLSNGGLXPCOAW-UHFFFAOYSA-N 0 2 427.979 4.236 50 0 IIAALN CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000009511956 569542861 /nfs/dbraw/zinc/54/28/61/569542861.db2.gz LTXMXHRIEKRCFH-UHFFFAOYSA-N 0 2 442.971 4.027 50 0 IIAALN O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1 ZINC000010274400 569580356 /nfs/dbraw/zinc/58/03/56/569580356.db2.gz WLYFLFOPSQKADK-UHFFFAOYSA-N 0 2 425.897 4.284 50 0 IIAALN CS(=O)(=O)Nc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2s1 ZINC000021357520 569584895 /nfs/dbraw/zinc/58/48/95/569584895.db2.gz IBLBUAPTNNUOSD-UHFFFAOYSA-N 0 2 430.433 4.331 50 0 IIAALN CC[NH+]1CCN([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2cccc(Cl)c2)CC1 ZINC000022798414 521692351 /nfs/dbraw/zinc/69/23/51/521692351.db2.gz BAXTXDZRTFRHQJ-QGZVFWFLSA-N 0 2 443.960 4.137 50 0 IIAALN Cn1c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc2oc1=O ZINC000012780933 527105653 /nfs/dbraw/zinc/10/56/53/527105653.db2.gz HZMCYTUXMLBLGQ-UHFFFAOYSA-N 0 2 430.869 4.378 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1 ZINC000001056831 555614595 /nfs/dbraw/zinc/61/45/95/555614595.db2.gz FETGPVCOKCJWGB-UHFFFAOYSA-N 0 2 434.477 4.211 50 0 IIAALN Cc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001772541 555713754 /nfs/dbraw/zinc/71/37/54/555713754.db2.gz FBSISLIHMBUZMW-UHFFFAOYSA-N 0 2 431.539 4.050 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCc2ccccc2)cc1 ZINC000002412648 555777145 /nfs/dbraw/zinc/77/71/45/555777145.db2.gz DWPQRSYCGZPZJO-UHFFFAOYSA-N 0 2 434.521 4.094 50 0 IIAALN COC(=O)C(C)(C)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000002438152 555779081 /nfs/dbraw/zinc/77/90/81/555779081.db2.gz KIDRWENGXWBOFA-SJORKVTESA-N 0 2 431.282 4.150 50 0 IIAALN Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006229148 556081230 /nfs/dbraw/zinc/08/12/30/556081230.db2.gz DQUPTQLNLVRLDL-CQSZACIVSA-N 0 2 433.580 4.372 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)C)cc3)cc2)no1 ZINC000008723369 556204063 /nfs/dbraw/zinc/20/40/63/556204063.db2.gz RJWNOOKBHZSFDQ-MRXNPFEDSA-N 0 2 443.525 4.313 50 0 IIAALN CC(=O)Nc1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000032690648 556440028 /nfs/dbraw/zinc/44/00/28/556440028.db2.gz ZTLSVJRRFYARLM-UHFFFAOYSA-N 0 2 429.523 4.068 50 0 IIAALN CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000032904827 556544654 /nfs/dbraw/zinc/54/46/54/556544654.db2.gz HNSOQMXBVVSEES-UHFFFAOYSA-N 0 2 431.377 4.230 50 0 IIAALN Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc(Cl)c(Cl)c2)c(=O)o1 ZINC000016756402 556639204 /nfs/dbraw/zinc/63/92/04/556639204.db2.gz BDULVGZZFNQLJC-UHFFFAOYSA-N 0 2 437.275 4.497 50 0 IIAALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000016956038 556650316 /nfs/dbraw/zinc/65/03/16/556650316.db2.gz HZRVTHFQFDLIRI-UHFFFAOYSA-N 0 2 447.520 4.441 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2ccc([NH+](CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000033253578 556893981 /nfs/dbraw/zinc/89/39/81/556893981.db2.gz ZUDBAPMCTNPHED-UHFFFAOYSA-N 0 2 434.558 4.313 50 0 IIAALN O=C1OC(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)=N/C1=C/c1ccco1 ZINC000096892175 556988227 /nfs/dbraw/zinc/98/82/27/556988227.db2.gz TWUFLXHTZPTQJJ-GZTJUZNOSA-N 0 2 446.843 4.217 50 0 IIAALN CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3)nn2)CC1 ZINC000017246091 557044683 /nfs/dbraw/zinc/04/46/83/557044683.db2.gz GBELOEONMQUBAM-UHFFFAOYSA-N 0 2 444.507 4.459 50 0 IIAALN COc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1 ZINC000004732558 557050425 /nfs/dbraw/zinc/05/04/25/557050425.db2.gz RDSJNGYKDCCYKY-UHFFFAOYSA-N 0 2 445.547 4.420 50 0 aggregator IIAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccccc3)s2)c1NC(=O)C1CC1 ZINC000033306673 557085778 /nfs/dbraw/zinc/08/57/78/557085778.db2.gz DWRDSHSXBCZYOW-PKNBQFBNSA-N 0 2 429.523 4.364 50 0 IIAALN COc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(=O)[nH]2)cc1 ZINC000024747895 557161616 /nfs/dbraw/zinc/16/16/16/557161616.db2.gz BRIVKOHIYNOMSO-UHFFFAOYSA-N 0 2 443.337 4.352 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccccc1 ZINC000101022302 557214464 /nfs/dbraw/zinc/21/44/64/557214464.db2.gz JNFUMZBPUHXYAB-OAQYLSRUSA-N 0 2 447.495 4.274 50 0 IIAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(O)[nH]c1=S ZINC000101494951 557288568 /nfs/dbraw/zinc/28/85/68/557288568.db2.gz HJBFIEIRAGTWHM-KRWDZBQOSA-N 0 2 439.518 4.235 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=S ZINC000101494951 557288573 /nfs/dbraw/zinc/28/85/73/557288573.db2.gz HJBFIEIRAGTWHM-KRWDZBQOSA-N 0 2 439.518 4.235 50 0 IIAALN O=C1N[C@H](c2cccc(Cl)c2Cl)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000106213490 557523211 /nfs/dbraw/zinc/52/32/11/557523211.db2.gz SITGMKXFRSMUBK-IXPVHAAZSA-N 0 2 439.242 4.159 50 0 IIAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000008605036 562956564 /nfs/dbraw/zinc/95/65/64/562956564.db2.gz ATYMRZMHVDMGEQ-UHFFFAOYSA-N 0 2 447.534 4.410 50 0 IIAALN CC(NCc1ccc(C(F)(F)F)cc1)=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000001407328 568787177 /nfs/dbraw/zinc/78/71/77/568787177.db2.gz AKEMQXSJYSTFFS-LFIBNONCSA-N 0 2 437.805 4.005 50 0 IIAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@H](C)S4)sc2c1 ZINC000015730293 568813873 /nfs/dbraw/zinc/81/38/73/568813873.db2.gz ONEFEHGVSHSWSG-NSHDSACASA-N 0 2 449.579 4.319 50 0 IIAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)cc1 ZINC000085664701 568833746 /nfs/dbraw/zinc/83/37/46/568833746.db2.gz UWDSEHQPTSBUEY-UHFFFAOYSA-N 0 2 445.444 4.135 50 0 IIAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)N1CCCCCC1 ZINC000015858781 568846957 /nfs/dbraw/zinc/84/69/57/568846957.db2.gz WZBHFYNJKGIPHT-UHFFFAOYSA-N 0 2 428.533 4.484 50 0 IIAALN O=C(Nc1nc2cc(NS(=O)(=O)c3ccccc3F)ccc2s1)c1ccccc1 ZINC000015870196 568851776 /nfs/dbraw/zinc/85/17/76/568851776.db2.gz SWPMMVWIXMLCDM-UHFFFAOYSA-N 0 2 427.482 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428.558 4.233 50 0 IIAALN CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S ZINC000101456177 557286627 /nfs/dbraw/zinc/28/66/27/557286627.db2.gz YRACXXCIUYAYHF-SFHVURJKSA-N 0 2 428.558 4.233 50 0 IIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)cc3)C2)c1=O ZINC000101766579 557295798 /nfs/dbraw/zinc/29/57/98/557295798.db2.gz KSXBDTZOJXGYIV-LJQANCHMSA-N 0 2 437.521 4.106 50 0 IIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)cc3)C2)c(=O)[nH]c1=O ZINC000101766579 557295799 /nfs/dbraw/zinc/29/57/99/557295799.db2.gz KSXBDTZOJXGYIV-LJQANCHMSA-N 0 2 437.521 4.106 50 0 IIAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)N1CCC(C)CC1 ZINC000101831396 557300822 /nfs/dbraw/zinc/30/08/22/557300822.db2.gz XIMVASXYUCQDGG-UHFFFAOYSA-N 0 2 430.961 4.464 50 0 IIAALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000002371562 562927209 /nfs/dbraw/zinc/92/72/09/562927209.db2.gz CUWFKQGJMRIMRI-UHFFFAOYSA-N 0 2 433.493 4.133 50 0 IIAALN 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442.349 4.432 50 0 IIAALN C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088804 193878339 /nfs/dbraw/zinc/87/83/39/193878339.db2.gz XKBPOSPJPVGHGO-GFCCVEGCSA-N 0 2 437.930 4.003 50 0 IIAALN Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCc2ccccc2C1 ZINC000002315600 132252013 /nfs/dbraw/zinc/25/20/13/132252013.db2.gz YMZCUAVAHLJASG-UHFFFAOYSA-N 0 2 430.533 4.302 50 0 aggregator IIAALN CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1Cl ZINC000012738430 519725664 /nfs/dbraw/zinc/72/56/64/519725664.db2.gz MXQAGOACLBFNAF-UHFFFAOYSA-N 0 2 449.941 4.413 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC ZINC000020644672 520788105 /nfs/dbraw/zinc/78/81/05/520788105.db2.gz SNWLWCJVCNNASN-UHFFFAOYSA-N 0 2 447.601 4.476 50 0 IIAALN CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3)nn2)CC1 ZINC000020554821 521037301 /nfs/dbraw/zinc/03/73/01/521037301.db2.gz AAYXSPJLNQHQHK-UHFFFAOYSA-N 0 2 444.507 4.459 50 0 IIAALN CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccccc1-c1nc2ccccc2s1 ZINC000012583643 525280331 /nfs/dbraw/zinc/28/03/31/525280331.db2.gz DKNPMCZHUKIQIG-UHFFFAOYSA-N 0 2 444.559 4.168 50 0 IIAALN O=C([O-])c1ccc(N2CCN(c3cccc[nH+]3)CC2)c(NC(=O)c2ccc(Cl)cc2)c1 ZINC000021882287 526374303 /nfs/dbraw/zinc/37/43/03/526374303.db2.gz ZWLGOFAUSUYFTF-UHFFFAOYSA-N 0 2 436.899 4.012 50 0 IIAALN O=S(=O)(Nc1cscc1S(=O)(=O)c1ccccc1)c1ccccc1C(F)(F)F ZINC000036048340 527256757 /nfs/dbraw/zinc/25/67/57/527256757.db2.gz IQBONNIUEHJJQP-UHFFFAOYSA-N 0 2 447.481 4.401 50 0 IIAALN COc1cc(NS(=O)(=O)c2c(C)oc3c2c(F)c(F)c(F)c3F)cc(OC)c1OC ZINC000001039536 555609376 /nfs/dbraw/zinc/60/93/76/555609376.db2.gz HWCUYNYPQFOBKO-UHFFFAOYSA-N 0 2 449.378 4.124 50 0 IIAALN Cc1ccc(Cl)c(OCc2ccc(C(=O)Nn3c(=O)c4ccccc4[nH]c3=S)o2)c1 ZINC000002793234 556144704 /nfs/dbraw/zinc/14/47/04/556144704.db2.gz OPIIFLAGYASLSN-UHFFFAOYSA-N 0 2 441.896 4.203 50 0 IIAALN O=c1[nH]c2ccccc2c(O)c1C(c1ccc(F)cc1)c1c(O)c2ccccc2[nH]c1=O ZINC000009190012 556252680 /nfs/dbraw/zinc/25/26/80/556252680.db2.gz KWZFMGZDBLVYKF-UHFFFAOYSA-N 0 2 428.419 4.100 50 0 IIAALN Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003104100 556523234 /nfs/dbraw/zinc/52/32/34/556523234.db2.gz BNDGOTGKFXPONZ-UHFFFAOYSA-N 0 2 425.901 4.410 50 0 IIAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000017207051 557038506 /nfs/dbraw/zinc/03/85/06/557038506.db2.gz IRJTXDXDWWWBEM-UHFFFAOYSA-N 0 2 448.548 4.402 50 0 IIAALN COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000017246215 557041469 /nfs/dbraw/zinc/04/14/69/557041469.db2.gz MMYIVCVQPPGIMD-UHFFFAOYSA-N 0 2 434.521 4.360 50 0 IIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccccc2OC)s1 ZINC000033306580 557085762 /nfs/dbraw/zinc/08/57/62/557085762.db2.gz MXXZKQBXNRDQAS-PKNBQFBNSA-N 0 2 447.538 4.373 50 0 IIAALN O=C1[C@H](Nc2nc(Cc3ccc(F)cc3)no2)CCCN1c1ccc(OC(F)F)cc1 ZINC000072301698 557226319 /nfs/dbraw/zinc/22/63/19/557226319.db2.gz CXCBGNCPOMCEBN-QGZVFWFLSA-N 0 2 432.402 4.008 50 0 IIAALN Cc1cc(=O)n2c(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)csc2n1 ZINC000011696427 557233244 /nfs/dbraw/zinc/23/32/44/557233244.db2.gz RBDVMXUOQCRHDP-UHFFFAOYSA-N 0 2 437.955 4.247 50 0 IIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c1=O ZINC000101495649 557288956 /nfs/dbraw/zinc/28/89/56/557288956.db2.gz JDRUVEGCTHVXQH-KRWDZBQOSA-N 0 2 427.551 4.462 50 0 IIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101495649 557288960 /nfs/dbraw/zinc/28/89/60/557288960.db2.gz JDRUVEGCTHVXQH-KRWDZBQOSA-N 0 2 427.551 4.462 50 0 IIAALN Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc4ccccc43)C2)c1=O ZINC000101495181 557288971 /nfs/dbraw/zinc/28/89/71/557288971.db2.gz OOXCGAJQFNYEIT-HXUWFJFHSA-N 0 2 429.501 4.290 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc4ccccc43)C2)c(=O)[nH]c1=O ZINC000101495181 557288973 /nfs/dbraw/zinc/28/89/73/557288973.db2.gz OOXCGAJQFNYEIT-HXUWFJFHSA-N 0 2 429.501 4.290 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1 ZINC000003315840 562934144 /nfs/dbraw/zinc/93/41/44/562934144.db2.gz PQGSZGZBPBWIPC-UHFFFAOYSA-N 0 2 440.308 4.272 50 0 IIAALN CCN(C(=O)[C@@H](C)OC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)c1ccccc1 ZINC000013096921 562984328 /nfs/dbraw/zinc/98/43/28/562984328.db2.gz RSJXFHLQPGPMKT-CQSZACIVSA-N 0 2 447.413 4.195 50 0 IIAALN CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000001769215 568905872 /nfs/dbraw/zinc/90/58/72/568905872.db2.gz LWFIHQWVBYXGCQ-UHFFFAOYSA-N 0 2 429.498 4.215 50 0 IIAALN O=C1C(O)=C(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1ccc(F)cc1 ZINC000064557779 568932165 /nfs/dbraw/zinc/93/21/65/568932165.db2.gz NTFOGPJYLJKGNC-LJQANCHMSA-N 0 2 427.428 4.296 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3nc(C)cs3)n(C)c2C)cc1Cl ZINC000065008969 569087891 /nfs/dbraw/zinc/08/78/91/569087891.db2.gz GZQYFVDSJPZVBC-UHFFFAOYSA-N 0 2 441.962 4.237 50 0 IIAALN NC(=O)c1cc([NH+]2CCCCC2)ccc1[N-]S(=O)(=O)Cc1cc(Cl)cc(Cl)c1 ZINC000170617457 569147352 /nfs/dbraw/zinc/14/73/52/569147352.db2.gz OSURZRJOVKTVOD-UHFFFAOYSA-N 0 2 442.368 4.025 50 0 IIAALN NC(=O)c1cc(N2CCCCC2)ccc1NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1 ZINC000170617457 569147354 /nfs/dbraw/zinc/14/73/54/569147354.db2.gz OSURZRJOVKTVOD-UHFFFAOYSA-N 0 2 442.368 4.025 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCCC3=CCCCC3)cs2)cc1 ZINC000016848650 569164317 /nfs/dbraw/zinc/16/43/17/569164317.db2.gz XRJPLRMXBOPGQH-UHFFFAOYSA-N 0 2 433.599 4.192 50 0 IIAALN O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21 ZINC000017169928 569175413 /nfs/dbraw/zinc/17/54/13/569175413.db2.gz NIWPVODITVRZNA-UHFFFAOYSA-N 0 2 434.489 4.420 50 0 IIAALN Cc1cccc(Oc2ncccc2NS(=O)(=O)c2ccc(N3CCOC3=O)cc2)c1C ZINC000170636850 569178219 /nfs/dbraw/zinc/17/82/19/569178219.db2.gz PGIMJTZWEQGFHQ-UHFFFAOYSA-N 0 2 439.493 4.248 50 0 IIAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 ZINC000208006763 569184672 /nfs/dbraw/zinc/18/46/72/569184672.db2.gz YCZUQSYDSJETDR-UHFFFAOYSA-N 0 2 440.554 4.100 50 0 IIAALN Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Br ZINC000002732581 569419515 /nfs/dbraw/zinc/41/95/15/569419515.db2.gz JHIJEEQXPHKEFL-UHFFFAOYSA-N 0 2 444.362 4.037 50 0 IIAALN O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925580 569425639 /nfs/dbraw/zinc/42/56/39/569425639.db2.gz RQEKKWGMDXMOJJ-UHFFFAOYSA-N 0 2 427.595 4.286 50 0 IIAALN C[C@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)C1 ZINC000003043905 569438604 /nfs/dbraw/zinc/43/86/04/569438604.db2.gz AAPNZGSYXPPZHU-AWEZNQCLSA-N 0 2 427.957 4.259 50 0 IIAALN COC(=O)C[C@H](c1cccc(O)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000217610291 569450046 /nfs/dbraw/zinc/45/00/46/569450046.db2.gz JOBMFOFXRSGPSV-LJQANCHMSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(O)cc2)CC(=O)O4)cc1O ZINC000217671704 569451244 /nfs/dbraw/zinc/45/12/44/569451244.db2.gz DZZMCXMLGHKYLT-OAHLLOKOSA-N 0 2 446.411 4.026 50 0 biogenic IIAALN O=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1 ZINC000003631045 569455299 /nfs/dbraw/zinc/45/52/99/569455299.db2.gz VGNTXFZGHFCCPL-UHFFFAOYSA-N 0 2 449.963 4.359 50 0 IIAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cc2ccccc2n1Cc1ccccc1 ZINC000040145211 569492089 /nfs/dbraw/zinc/49/20/89/569492089.db2.gz ZHGQJTVCTLAIQK-UHFFFAOYSA-N 0 2 428.517 4.260 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1C(=O)OC ZINC000009002287 569496084 /nfs/dbraw/zinc/49/60/84/569496084.db2.gz AEDBMFDESMTABO-UHFFFAOYSA-N 0 2 445.518 4.098 50 0 IIAALN C[C@H]1Oc2c(cccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1C ZINC000009367466 569526475 /nfs/dbraw/zinc/52/64/75/569526475.db2.gz QFGQPFHUMGLFFZ-QWHCGFSZSA-N 0 2 429.523 4.081 50 0 IIAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000008991782 132299725 /nfs/dbraw/zinc/29/97/25/132299725.db2.gz UOAULQWGAAESAG-UHFFFAOYSA-N 0 2 447.318 4.005 50 0 IIAALN CC[C@@H](C)NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112508 522168491 /nfs/dbraw/zinc/16/84/91/522168491.db2.gz XJBAXKOYWFFOOC-MRXNPFEDSA-N 0 2 443.594 4.225 50 0 IIAALN CC[C@@H](C)NC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112508 522168498 /nfs/dbraw/zinc/16/84/98/522168498.db2.gz XJBAXKOYWFFOOC-MRXNPFEDSA-N 0 2 443.594 4.225 50 0 IIAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCC[C@H](C(F)(F)F)C1)c1ccccc1 ZINC000012532633 527259027 /nfs/dbraw/zinc/25/90/27/527259027.db2.gz KEEXAECREABFAN-AWEZNQCLSA-N 0 2 436.459 4.209 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)no1 ZINC000001027722 555604766 /nfs/dbraw/zinc/60/47/66/555604766.db2.gz VATCDPWUBWDUKT-UHFFFAOYSA-N 0 2 437.930 4.168 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)C)cc3)cc2)no1 ZINC000008723370 556204047 /nfs/dbraw/zinc/20/40/47/556204047.db2.gz RJWNOOKBHZSFDQ-INIZCTEOSA-N 0 2 443.525 4.313 50 0 IIAALN Cc1nn(C)c(NS(=O)(=O)c2ccc(C)c(F)c2)c1-c1ccc(Br)cc1 ZINC000072273401 556451720 /nfs/dbraw/zinc/45/17/20/556451720.db2.gz LMEXVNKRZWQWKN-UHFFFAOYSA-N 0 2 438.322 4.406 50 0 IIAALN O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21 ZINC000017178213 557037810 /nfs/dbraw/zinc/03/78/10/557037810.db2.gz VRSPLXKVWNKEGI-UHFFFAOYSA-N 0 2 428.460 4.359 50 0 IIAALN CN(C)C(=O)[C@@H](Sc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)c1ccccc1 ZINC000024747034 557161406 /nfs/dbraw/zinc/16/14/06/557161406.db2.gz YVJSSOWSBQKJCT-FQEVSTJZSA-N 0 2 436.581 4.387 50 0 IIAALN CCOC(=O)c1c(NC(C)=O)sc2c1c(Br)cc(Br)c2O ZINC000000754379 557168864 /nfs/dbraw/zinc/16/88/64/557168864.db2.gz KNWNKJAGMRHATC-UHFFFAOYSA-N 0 2 437.109 4.267 50 0 IIAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101495509 557288982 /nfs/dbraw/zinc/28/89/82/557288982.db2.gz KGBNHWFETNABJX-HNNXBMFYSA-N 0 2 434.949 4.153 50 0 IIAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S ZINC000101495509 557288986 /nfs/dbraw/zinc/28/89/86/557288986.db2.gz KGBNHWFETNABJX-HNNXBMFYSA-N 0 2 434.949 4.153 50 0 IIAALN CCS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(C)cc1)=N2 ZINC000101618462 557292396 /nfs/dbraw/zinc/29/23/96/557292396.db2.gz DHKVTXMMSVAVRY-SFHVURJKSA-N 0 2 429.933 4.058 50 0 IIAALN O=C(Nc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccoc1 ZINC000032926371 557318182 /nfs/dbraw/zinc/31/81/82/557318182.db2.gz KDIUBBIPIGLFEG-UHFFFAOYSA-N 0 2 439.262 4.234 50 0 IIAALN Cc1cccc(Cl)c1OCc1ccc(C(=O)Nn2c(=O)c3ccccc3[nH]c2=S)o1 ZINC000102443506 557325744 /nfs/dbraw/zinc/32/57/44/557325744.db2.gz GAWZAYATPSBGGB-UHFFFAOYSA-N 0 2 441.896 4.203 50 0 IIAALN CC[C@@H](C)NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000011695900 557393505 /nfs/dbraw/zinc/39/35/05/557393505.db2.gz CLGRMSCWYLKAMY-MRXNPFEDSA-N 0 2 443.594 4.225 50 0 IIAALN CC[C@@H](C)NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000011695900 557393508 /nfs/dbraw/zinc/39/35/08/557393508.db2.gz CLGRMSCWYLKAMY-MRXNPFEDSA-N 0 2 443.594 4.225 50 0 IIAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008619233 562959873 /nfs/dbraw/zinc/95/98/73/562959873.db2.gz XPIQKFLNXWGFJD-UHFFFAOYSA-N 0 2 436.411 4.064 50 0 IIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1ccc(Cl)cc1)C2 ZINC000032103837 568781086 /nfs/dbraw/zinc/78/10/86/568781086.db2.gz GYEWWFOTCKGMAS-UHFFFAOYSA-N 0 2 436.855 4.354 50 0 IIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)cc1 ZINC000016097385 568870339 /nfs/dbraw/zinc/87/03/39/568870339.db2.gz PGSSSTAHTYZEEG-UHFFFAOYSA-N 0 2 439.541 4.134 50 0 IIAALN CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000064670131 568943604 /nfs/dbraw/zinc/94/36/04/568943604.db2.gz GCDMDFUATFRYJZ-UHFFFAOYSA-N 0 2 434.539 4.335 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3cccc(Cl)c3)cs2)cc1 ZINC000016848667 569164326 /nfs/dbraw/zinc/16/43/26/569164326.db2.gz XJGXIVLLWXMLPR-UHFFFAOYSA-N 0 2 435.958 4.477 50 0 IIAALN CC[C@@H](C)NC(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(OC)c1 ZINC000013349607 569313239 /nfs/dbraw/zinc/31/32/39/569313239.db2.gz QZKHVIGHUMGWBO-GFCCVEGCSA-N 0 2 434.543 4.026 50 0 IIAALN Cn1c2cc(NS(=O)(=O)c3cccs3)c(SC3CCCCC3)cc2n(C)c1=O ZINC000028049220 569406665 /nfs/dbraw/zinc/40/66/65/569406665.db2.gz MWVUZYYTNRCMLY-UHFFFAOYSA-N 0 2 437.612 4.164 50 0 IIAALN COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C=C(O)c2ccc(C)cc2)cc1OC ZINC000670417864 569409874 /nfs/dbraw/zinc/40/98/74/569409874.db2.gz ZIALSNPAEBGWBD-QFIPXVFZSA-N 0 2 445.515 4.195 50 0 IIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc(-c4ccccc4)cs3)nn1C)C2 ZINC000031816415 569458011 /nfs/dbraw/zinc/45/80/11/569458011.db2.gz FWINZHSGLJJLQW-UHFFFAOYSA-N 0 2 432.505 4.384 50 0 IIAALN O=C(c1cc(-c2nc3ccccc3c(=O)[nH]2)n(C[C@H]2CCCO2)c1)c1cc(Cl)ccc1O ZINC000009645016 569556105 /nfs/dbraw/zinc/55/61/05/569556105.db2.gz AZTLCROGTDJPLC-MRXNPFEDSA-N 0 2 449.894 4.161 50 0 IIAALN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1 ZINC000009529555 132320610 /nfs/dbraw/zinc/32/06/10/132320610.db2.gz HUSRJJJEQXHWQT-UHFFFAOYSA-N 0 2 442.516 4.082 50 0 IIAALN Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(C)n1C ZINC000020989815 525573081 /nfs/dbraw/zinc/57/30/81/525573081.db2.gz PNTYMYUJAVIITM-UHFFFAOYSA-N 0 2 443.491 4.088 50 0 IIAALN O=C(CSCc1nc(=O)c2c(-c3cccs3)csc2[nH]1)NOCc1ccccc1 ZINC000012774446 527030739 /nfs/dbraw/zinc/03/07/39/527030739.db2.gz XQAPVFSQZJQHSN-UHFFFAOYSA-N 0 2 443.575 4.194 50 0 IIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)s1 ZINC000001747063 555712062 /nfs/dbraw/zinc/71/20/62/555712062.db2.gz BXKGHVYNCZIINW-UHFFFAOYSA-N 0 2 444.357 4.020 50 0 IIAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000002242472 555761502 /nfs/dbraw/zinc/76/15/02/555761502.db2.gz QRFSNDSXHHWVIA-UHFFFAOYSA-N 0 2 436.493 4.191 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4)cs3)cc2)no1 ZINC000002860959 555844507 /nfs/dbraw/zinc/84/45/07/555844507.db2.gz NCNXQGSUYOJLTO-UHFFFAOYSA-N 0 2 428.495 4.357 50 0 IIAALN CC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Br)cn1 ZINC000002730602 556134252 /nfs/dbraw/zinc/13/42/52/556134252.db2.gz OCEVAZNXYRJCLW-HNNXBMFYSA-N 0 2 444.362 4.485 50 0 IIAALN COc1cc2c(cc1NS(=O)(=O)c1ccc(CCNC(C)=O)cc1)oc1ccccc12 ZINC000008706610 556201071 /nfs/dbraw/zinc/20/10/71/556201071.db2.gz VYXDHKVBQRRCPZ-UHFFFAOYSA-N 0 2 438.505 4.074 50 0 IIAALN CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008723361 556204134 /nfs/dbraw/zinc/20/41/34/556204134.db2.gz LTYPNAISDXMFTK-KRWDZBQOSA-N 0 2 431.539 4.048 50 0 IIAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc2c(c1)OCO2 ZINC000023126503 557008220 /nfs/dbraw/zinc/00/82/20/557008220.db2.gz NJYBOPFRBPPYLK-UHFFFAOYSA-N 0 2 445.518 4.430 50 0 IIAALN CCCCCCNc1ccc(NS(=O)(=O)c2ccsc2C(=O)OC)c(OC)c1 ZINC000086032120 557106406 /nfs/dbraw/zinc/10/64/06/557106406.db2.gz MRWCGEOYGFZZCJ-UHFFFAOYSA-N 0 2 426.560 4.336 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)CC(c1ccc(Cl)cc1)=N2 ZINC000101618427 557292505 /nfs/dbraw/zinc/29/25/05/557292505.db2.gz UCYBEEWBHGMVBT-INIZCTEOSA-N 0 2 436.324 4.012 50 0 IIAALN COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 ZINC000008686723 562962865 /nfs/dbraw/zinc/96/28/65/562962865.db2.gz UMHOUQLBHSXMRF-UHFFFAOYSA-N 0 2 446.912 4.410 50 0 aggregator IIAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc(F)c(F)c1 ZINC000009828533 562977251 /nfs/dbraw/zinc/97/72/51/562977251.db2.gz SMMGESYDCRSFMN-UHFFFAOYSA-N 0 2 443.884 4.057 50 0 IIAALN COC(=O)c1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 ZINC000015911132 568858521 /nfs/dbraw/zinc/85/85/21/568858521.db2.gz KQWFAUQNNUWMHI-UHFFFAOYSA-N 0 2 448.504 4.269 50 0 IIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccccn3)c2oc1C(=O)N1CCCCC1 ZINC000065010717 569088325 /nfs/dbraw/zinc/08/83/25/569088325.db2.gz INHDUYJTYBNWOR-UHFFFAOYSA-N 0 2 427.526 4.180 50 0 IIAALN Cc1csc(Oc2ccc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)cc2F)n1 ZINC000328594233 569317649 /nfs/dbraw/zinc/31/76/49/569317649.db2.gz COHPKIAOALTILI-UHFFFAOYSA-N 0 2 430.486 4.369 50 0 IIAALN C[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Br)cn1 ZINC000002730833 569419197 /nfs/dbraw/zinc/41/91/97/569419197.db2.gz IQKYEEJEANMWSF-LBPRGKRZSA-N 0 2 430.335 4.095 50 0 IIAALN O=C(C[C@@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008719490 569471435 /nfs/dbraw/zinc/47/14/35/569471435.db2.gz JHARHVILCDTAFO-HNNXBMFYSA-N 0 2 448.426 4.073 50 0 IIAALN O=C(CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008719490 569471436 /nfs/dbraw/zinc/47/14/36/569471436.db2.gz JHARHVILCDTAFO-HNNXBMFYSA-N 0 2 448.426 4.073 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000009002267 569496070 /nfs/dbraw/zinc/49/60/70/569496070.db2.gz YRKNPEZRRQAWRL-UHFFFAOYSA-N 0 2 447.534 4.328 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2)c1ccccc1 ZINC000009546073 569546184 /nfs/dbraw/zinc/54/61/84/569546184.db2.gz UXZRMAVWADYBIJ-LEWJYISDSA-N 0 2 449.511 4.364 50 0 IIAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000009645783 569556140 /nfs/dbraw/zinc/55/61/40/569556140.db2.gz FKIWKFRYRMIRFQ-UHFFFAOYSA-N 0 2 433.507 4.020 50 0 IIAALN O=C(Nc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009713048 569562431 /nfs/dbraw/zinc/56/24/31/569562431.db2.gz UHZGLVJTMTZCQU-UHFFFAOYSA-N 0 2 436.898 4.183 50 0 IIAALN O=S(=O)(Nc1noc(-c2ccc(Cl)cc2)n1)c1c(Cl)cccc1Br ZINC000408518367 569584151 /nfs/dbraw/zinc/58/41/51/569584151.db2.gz DHOHJEAAVSCCIR-UHFFFAOYSA-N 0 2 449.113 4.607 50 0 IIAALN O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000006259812 193894348 /nfs/dbraw/zinc/89/43/48/193894348.db2.gz FXWMBVWPDCYOCB-UHFFFAOYSA-N 0 2 442.349 4.181 50 0 IIAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1cc(F)ccc1F ZINC000009529559 132320614 /nfs/dbraw/zinc/32/06/14/132320614.db2.gz GUSNSIZUMFGPGZ-UHFFFAOYSA-N 0 2 430.480 4.213 50 0 IIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2c3ccccc3sc2C(=O)OC)c1 ZINC000012415326 521171862 /nfs/dbraw/zinc/17/18/62/521171862.db2.gz QQYYDSMJFOGPSY-UHFFFAOYSA-N 0 2 435.523 4.286 50 0 IIAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)s2)on1 ZINC000020994771 521425705 /nfs/dbraw/zinc/42/57/05/521425705.db2.gz GHRHEPONDNBQQC-UHFFFAOYSA-N 0 2 446.428 4.399 50 0 IIAALN COCCCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2[nH]c1=S ZINC000012592655 523496307 /nfs/dbraw/zinc/49/63/07/523496307.db2.gz CLDVBKPJOWOYPV-UHFFFAOYSA-N 0 2 433.917 4.010 50 0 IIAALN COc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)c(OC)c1 ZINC000035557329 524687255 /nfs/dbraw/zinc/68/72/55/524687255.db2.gz WTOIKDPEKDMOHJ-UHFFFAOYSA-N 0 2 435.527 4.274 50 0 IIAALN Cc1cc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)c(C)s1 ZINC000012630719 525422871 /nfs/dbraw/zinc/42/28/71/525422871.db2.gz MRJNDFNWDQFFCU-UHFFFAOYSA-N 0 2 440.543 4.106 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)s1 ZINC000012237570 525613225 /nfs/dbraw/zinc/61/32/25/525613225.db2.gz LTUUJHLAWKDAGT-UHFFFAOYSA-N 0 2 448.533 4.024 50 0 IIAALN O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000020718676 526315825 /nfs/dbraw/zinc/31/58/25/526315825.db2.gz ZIIVVDVYZLZXOF-SFHVURJKSA-N 0 2 438.837 4.183 50 0 IIAALN CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000808269 555560334 /nfs/dbraw/zinc/56/03/34/555560334.db2.gz PFWXGYLHFWNDIN-UHFFFAOYSA-N 0 2 431.539 4.085 50 0 IIAALN CC(=O)Oc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000000838269 555567415 /nfs/dbraw/zinc/56/74/15/555567415.db2.gz GBKZGTIBIGVEPO-UHFFFAOYSA-N 0 2 429.064 4.095 50 0 IIAALN Cc1c2ccccc2oc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000000908229 555582176 /nfs/dbraw/zinc/58/21/76/555582176.db2.gz MOSQBSXPAABGBU-UHFFFAOYSA-N 0 2 436.493 4.201 50 0 IIAALN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000000968277 555590871 /nfs/dbraw/zinc/59/08/71/555590871.db2.gz GXPHKUHSUJUWKP-CYFREDJKSA-N 0 2 441.549 4.374 50 0 world IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)nc(C)n1 ZINC000001214849 555683680 /nfs/dbraw/zinc/68/36/80/555683680.db2.gz SJURAENRCFRABK-UHFFFAOYSA-N 0 2 438.553 4.444 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cccc(C)c3C)cc2)no1 ZINC000001786431 555715326 /nfs/dbraw/zinc/71/53/26/555715326.db2.gz TWEUIQDILIECQP-UHFFFAOYSA-N 0 2 443.525 4.198 50 0 IIAALN CC(C)CCNC(=O)CCc1nnc(-c2ccc(OCc3ccccc3F)cc2)[nH]c1=O ZINC000034763011 555904710 /nfs/dbraw/zinc/90/47/10/555904710.db2.gz MIVIQGIIHXELPZ-UHFFFAOYSA-N 0 2 438.503 4.057 50 0 IIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2cccnc2)cc1 ZINC000009679606 556306138 /nfs/dbraw/zinc/30/61/38/556306138.db2.gz NXDNSSVDSBKENF-NRFANRHFSA-N 0 2 430.489 4.460 50 0 IIAALN Cc1ccc(CNC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(=O)[nH]2)cc1 ZINC000032778460 556351431 /nfs/dbraw/zinc/35/14/31/556351431.db2.gz DFBBVLANINSJHC-UHFFFAOYSA-N 0 2 441.365 4.329 50 0 IIAALN O=C(NCC1CCCCC1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033274772 556559128 /nfs/dbraw/zinc/55/91/28/556559128.db2.gz MPZWLYXBUUOPLD-UHFFFAOYSA-N 0 2 430.545 4.355 50 0 IIAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1 ZINC000017720700 556679120 /nfs/dbraw/zinc/67/91/20/556679120.db2.gz NQILIQDJMSNNHL-UHFFFAOYSA-N 0 2 436.515 4.442 50 0 IIAALN O=C(N[C@@H](c1ccccc1)[C@@H]1CCCO1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000058328137 556780974 /nfs/dbraw/zinc/78/09/74/556780974.db2.gz IATXYAOVDCZFKB-FPOVZHCZSA-N 0 2 442.562 4.199 50 0 IIAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1Cl ZINC000096602098 556837803 /nfs/dbraw/zinc/83/78/03/556837803.db2.gz RTMIYNOFGBEMPY-UHFFFAOYSA-N 0 2 438.896 4.336 50 0 IIAALN COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008778898 556846351 /nfs/dbraw/zinc/84/63/51/556846351.db2.gz KSUBJTNDOODMPF-UHFFFAOYSA-N 0 2 439.518 4.358 50 0 IIAALN COc1ccc(CCc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1 ZINC000033276469 557056732 /nfs/dbraw/zinc/05/67/32/557056732.db2.gz ZYODFQXGWWWPAJ-UHFFFAOYSA-N 0 2 441.534 4.393 50 0 IIAALN COc1cc(F)c(S(=O)(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc1OC ZINC000026537081 557243860 /nfs/dbraw/zinc/24/38/60/557243860.db2.gz JNPXNXLNWPPRGZ-UHFFFAOYSA-N 0 2 445.472 4.288 50 0 IIAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1ccccc1C(F)(F)F ZINC000009761996 562976719 /nfs/dbraw/zinc/97/67/19/562976719.db2.gz BJFDEOROSQHGOM-UHFFFAOYSA-N 0 2 449.863 4.201 50 0 IIAALN COc1ccc(-n2c(O)c(C(c3ccc(F)cc3)c3ccc(F)cc3)c(=O)[nH]c2=O)cc1 ZINC000001406606 568787106 /nfs/dbraw/zinc/78/71/06/568787106.db2.gz CGESBXQWWAHGAK-NRFANRHFSA-N 0 2 436.414 4.005 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C[C@H](c1ccc(Cl)cc1)N2 ZINC000006116383 568828458 /nfs/dbraw/zinc/82/84/58/568828458.db2.gz OGBYLXMAFWODNT-HZPDHXFCSA-N 0 2 438.340 4.103 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2)no1 ZINC000006142703 568845366 /nfs/dbraw/zinc/84/53/66/568845366.db2.gz OSHCBIGZCOTFRP-UHFFFAOYSA-N 0 2 432.310 4.404 50 0 IIAALN CC(NCCc1c(C)[nH]c2c1c(C)ccc2C)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000575443870 568869838 /nfs/dbraw/zinc/86/98/38/568869838.db2.gz OQBSDJHRMVXDJX-PYCFMQQDSA-N 0 2 444.535 4.091 50 0 IIAALN O=C1C(O)=C(S(=O)(=O)c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccc(F)cc1 ZINC000064557782 568932099 /nfs/dbraw/zinc/93/20/99/568932099.db2.gz NTFOGPJYLJKGNC-IBGZPJMESA-N 0 2 427.428 4.296 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCCC3)c(C)c2cc(C)c1C ZINC000065010556 569088318 /nfs/dbraw/zinc/08/83/18/569088318.db2.gz ASRBCGFBXPSECX-UHFFFAOYSA-N 0 2 442.537 4.403 50 0 IIAALN Cc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c(C)c1 ZINC000017025894 569170996 /nfs/dbraw/zinc/17/09/96/569170996.db2.gz OQVWQZLQFAEJHY-UHFFFAOYSA-N 0 2 435.958 4.395 50 0 IIAALN CCCCN(C)C(=O)CCCCn1c(=O)c2cc(OCC)c(OCC)cc2[nH]c1=S ZINC000020644784 569374877 /nfs/dbraw/zinc/37/48/77/569374877.db2.gz XSAKYYJNHXTTLH-UHFFFAOYSA-N 0 2 435.590 4.285 50 0 IIAALN COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113803 569382611 /nfs/dbraw/zinc/38/26/11/569382611.db2.gz NVNMXUOOBLMESI-LJQANCHMSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1 ZINC000002472485 569404324 /nfs/dbraw/zinc/40/43/24/569404324.db2.gz IAJWFABNVLHZAA-QAPCUYQASA-N 0 2 438.343 4.215 50 0 IIAALN COc1ccc(CNC(=O)C2CCC(Cn3c(=O)c4sccc4[nH]c3=S)CC2)cc1 ZINC000002925593 569425630 /nfs/dbraw/zinc/42/56/30/569425630.db2.gz YTUYOEYPDBKGOB-UHFFFAOYSA-N 0 2 443.594 4.252 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)no1 ZINC000003404695 569449862 /nfs/dbraw/zinc/44/98/62/569449862.db2.gz PYGJYIIOPQOADC-UHFFFAOYSA-N 0 2 438.509 4.227 50 0 IIAALN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000008872567 569480969 /nfs/dbraw/zinc/48/09/69/569480969.db2.gz SZHYGPTXOWPAOW-UHFFFAOYSA-N 0 2 441.578 4.387 50 0 IIAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)c1 ZINC000009228220 569513583 /nfs/dbraw/zinc/51/35/83/569513583.db2.gz YMMVYJBPIULPQX-UHFFFAOYSA-N 0 2 446.428 4.399 50 0 IIAALN C[C@H]1Oc2c(cccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1C ZINC000009367467 569526433 /nfs/dbraw/zinc/52/64/33/569526433.db2.gz QFGQPFHUMGLFFZ-CHWSQXEVSA-N 0 2 429.523 4.081 50 0 IIAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000009439918 569535112 /nfs/dbraw/zinc/53/51/12/569535112.db2.gz CVHBEJBENNGKLM-UHFFFAOYSA-N 0 2 435.137 4.329 50 0 IIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000009507375 569542010 /nfs/dbraw/zinc/54/20/10/569542010.db2.gz ZFAZLFUFUOXPEY-UHFFFAOYSA-N 0 2 443.428 4.095 50 0 IIAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCC ZINC000009892684 132330994 /nfs/dbraw/zinc/33/09/94/132330994.db2.gz WWGYIPBTWUOHER-UHFFFAOYSA-N 0 2 434.920 4.284 50 0 IIAALN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000000968278 502830383 /nfs/dbraw/zinc/83/03/83/502830383.db2.gz GXPHKUHSUJUWKP-NTKDMRAZSA-N 0 2 441.549 4.374 50 0 world IIAALN CC(C)CCNC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112470 519656530 /nfs/dbraw/zinc/65/65/30/519656530.db2.gz SNFINVYACWXSQQ-UHFFFAOYSA-N 0 2 443.594 4.164 50 0 IIAALN CC(C)CCNC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112470 519656532 /nfs/dbraw/zinc/65/65/32/519656532.db2.gz SNFINVYACWXSQQ-UHFFFAOYSA-N 0 2 443.594 4.164 50 0 IIAALN CC(=O)Nc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1 ZINC000035557599 519727089 /nfs/dbraw/zinc/72/70/89/519727089.db2.gz DSLIGQPSUDJZDR-UHFFFAOYSA-N 0 2 432.527 4.215 50 0 IIAALN COc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)[nH]c2=O)cc1 ZINC000024747996 523264195 /nfs/dbraw/zinc/26/41/95/523264195.db2.gz SFGVCELKWUSIMW-UHFFFAOYSA-N 0 2 427.873 4.249 50 0 IIAALN Cc1[nH]c(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1C(=O)N1CCCCC1 ZINC000020989779 525412121 /nfs/dbraw/zinc/41/21/21/525412121.db2.gz OAGDIMVLMVUOBP-UHFFFAOYSA-N 0 2 429.464 4.077 50 0 IIAALN O=S(=O)(Nc1ccccc1S(=O)(=O)Nc1ccccc1)c1ccc2c(c1)CCCC2 ZINC000012548607 527254577 /nfs/dbraw/zinc/25/45/77/527254577.db2.gz CZRHODRKKBLMPV-UHFFFAOYSA-N 0 2 442.562 4.167 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)no1 ZINC000000646307 555521031 /nfs/dbraw/zinc/52/10/31/555521031.db2.gz ITBPUAFIASJSBY-UHFFFAOYSA-N 0 2 443.525 4.099 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(C)cc3C)cc2)no1 ZINC000001904214 555723769 /nfs/dbraw/zinc/72/37/69/555723769.db2.gz LQHQPNGQCHDGPY-UHFFFAOYSA-N 0 2 443.525 4.198 50 0 IIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccc(O)c2)cc1 ZINC000008595836 556190695 /nfs/dbraw/zinc/19/06/95/556190695.db2.gz QNHHDDVMZNPHBB-JOCHJYFZSA-N 0 2 429.432 4.302 50 0 IIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000008595837 556190715 /nfs/dbraw/zinc/19/07/15/556190715.db2.gz QNHHDDVMZNPHBB-QFIPXVFZSA-N 0 2 429.432 4.302 50 0 IIAALN O=C(NC1CCCCCC1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033115398 556554992 /nfs/dbraw/zinc/55/49/92/556554992.db2.gz SBYRQUDXCWPOMD-UHFFFAOYSA-N 0 2 430.545 4.497 50 0 IIAALN CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000016120571 556584301 /nfs/dbraw/zinc/58/43/01/556584301.db2.gz KDQODIDXQHGIIE-UHFFFAOYSA-N 0 2 447.301 4.010 50 0 IIAALN O=C([O-])c1cc([NH+]2CCCCCC2)ccc1NS(=O)(=O)c1ccc(F)cc1Cl ZINC000033007447 556656446 /nfs/dbraw/zinc/65/64/46/556656446.db2.gz SQQKFDYMUMFHKN-UHFFFAOYSA-N 0 2 426.897 4.359 50 0 IIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3ccccc3Cl)cc2)s1 ZINC000033284967 557063908 /nfs/dbraw/zinc/06/39/08/557063908.db2.gz RHKSTTQPBVJHTC-GHXNOFRVSA-N 0 2 448.957 4.207 50 0 IIAALN CC(=O)Nc1c(C)noc1C=Cc1ccc(S(=O)(=O)Nc2ccc(C(C)=O)cc2)s1 ZINC000033303156 557083932 /nfs/dbraw/zinc/08/39/32/557083932.db2.gz DTUQMNXMNQLKGM-CSKARUKUSA-N 0 2 445.522 4.177 50 0 IIAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cn(Cc2ccccc2)c2ccccc12 ZINC000025471364 557211912 /nfs/dbraw/zinc/21/19/12/557211912.db2.gz IJMZOMAGDJLISZ-UHFFFAOYSA-N 0 2 428.517 4.260 50 0 IIAALN CCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccc(C)cc1)=N2 ZINC000101618467 557292444 /nfs/dbraw/zinc/29/24/44/557292444.db2.gz DHKVTXMMSVAVRY-GOSISDBHSA-N 0 2 429.933 4.058 50 0 IIAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)N1CCc2ccccc2C1 ZINC000101832270 557300726 /nfs/dbraw/zinc/30/07/26/557300726.db2.gz KTTJGWVIHDCYJL-UHFFFAOYSA-N 0 2 444.560 4.441 50 0 IIAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)N1CCc2ccccc2C1 ZINC000101832270 557300730 /nfs/dbraw/zinc/30/07/30/557300730.db2.gz KTTJGWVIHDCYJL-UHFFFAOYSA-N 0 2 444.560 4.441 50 0 IIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000064774897 568954149 /nfs/dbraw/zinc/95/41/49/568954149.db2.gz PZEZXGWIFOKNNJ-AWEZNQCLSA-N 0 2 437.525 4.020 50 0 IIAALN O=C(C1CCC1)N1CCc2sc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc2C1 ZINC000065196286 569115729 /nfs/dbraw/zinc/11/57/29/569115729.db2.gz QGHPAHWPZKUWQY-UHFFFAOYSA-N 0 2 428.938 4.026 50 0 IIAALN C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)[C@@H]1C ZINC000020102561 569333979 /nfs/dbraw/zinc/33/39/79/569333979.db2.gz XIJQVCOKYZTCSK-CBGDNZLLSA-N 0 2 435.593 4.482 50 0 IIAALN O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc(Br)c(O)c(Br)c1 ZINC000095449273 569367619 /nfs/dbraw/zinc/36/76/19/569367619.db2.gz KEQHCVATRCJSBJ-UHFFFAOYSA-N 0 2 446.120 4.145 50 0 IIAALN COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000217610383 569450043 /nfs/dbraw/zinc/45/00/43/569450043.db2.gz JOBMFOFXRSGPSV-IBGZPJMESA-N 0 2 432.428 4.272 50 0 biogenic IIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(F)c2)CC(=O)O4)cc1O ZINC000217724664 569452311 /nfs/dbraw/zinc/45/23/11/569452311.db2.gz AQKLQKZAWSXBGH-OAHLLOKOSA-N 0 2 448.402 4.460 50 0 biogenic IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc2c(c1)OCO2 ZINC000009002264 569496068 /nfs/dbraw/zinc/49/60/68/569496068.db2.gz HUGJMCKIMFRHLQ-UHFFFAOYSA-N 0 2 431.491 4.040 50 0 IIAALN CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009094985 569501292 /nfs/dbraw/zinc/50/12/92/569501292.db2.gz NUYVBXAAWXPEPH-UHFFFAOYSA-N 0 2 445.566 4.259 50 0 IIAALN O=S(=O)([N-]c1nc(C[NH+]2CCCCC2)nc2sc3c(c21)CCCC3)c1cccs1 ZINC000009224176 569513103 /nfs/dbraw/zinc/51/31/03/569513103.db2.gz UGXNDYDTJJISGX-UHFFFAOYSA-N 0 2 448.639 4.418 50 0 IIAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1cc(Cl)ccc1Cl ZINC000013723471 569583534 /nfs/dbraw/zinc/58/35/34/569583534.db2.gz HHYWRGCTGKKMSH-UHFFFAOYSA-N 0 2 442.349 4.432 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1Cl ZINC000020580392 522814988 /nfs/dbraw/zinc/81/49/88/522814988.db2.gz DJCZBPDYEZBBQU-UHFFFAOYSA-N 0 2 438.889 4.130 50 0 IIAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCC1=CCCCC1 ZINC000002974413 556152856 /nfs/dbraw/zinc/15/28/56/556152856.db2.gz KMAGTLCPPCMFBP-UHFFFAOYSA-N 0 2 443.569 4.355 50 0 IIAALN CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000011024106 556339024 /nfs/dbraw/zinc/33/90/24/556339024.db2.gz TZBXUEJPCZJCPS-YZVOILCLSA-N 0 2 426.460 4.150 50 0 IIAALN CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000001794667 556574730 /nfs/dbraw/zinc/57/47/30/556574730.db2.gz MEAKEQFTJKCSOU-UHFFFAOYSA-N 0 2 431.539 4.375 50 0 IIAALN CCN(CC)C(=O)c1cccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1 ZINC000016122778 556584400 /nfs/dbraw/zinc/58/44/00/556584400.db2.gz BIFUFARJRDGHFY-UHFFFAOYSA-N 0 2 447.301 4.010 50 0 IIAALN CC(=O)Nc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1 ZINC000033122928 556863933 /nfs/dbraw/zinc/86/39/33/556863933.db2.gz YXZDFEUUJQSWGC-UHFFFAOYSA-N 0 2 440.506 4.224 50 0 IIAALN O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010818666 557030290 /nfs/dbraw/zinc/03/02/90/557030290.db2.gz KEYFKWQJEKNLKV-UHFFFAOYSA-N 0 2 442.547 4.320 50 0 IIAALN O=C(/C=C\c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000033288793 557066160 /nfs/dbraw/zinc/06/61/60/557066160.db2.gz WCXMAKLFSZOKSH-AUWJEWJLSA-N 0 2 448.479 4.222 50 0 IIAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)nn(-c2ccc(-c3ccccc3)nn2)c1C ZINC000033308016 557087158 /nfs/dbraw/zinc/08/71/58/557087158.db2.gz UYSRKGRBTNYMRS-UHFFFAOYSA-N 0 2 449.536 4.064 50 0 IIAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1 ZINC000024747955 557161711 /nfs/dbraw/zinc/16/17/11/557161711.db2.gz QEKOMUNSEOKHJK-UHFFFAOYSA-N 0 2 431.315 4.046 50 0 IIAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC1CCCC1 ZINC000011695881 557393889 /nfs/dbraw/zinc/39/38/89/557393889.db2.gz BOLLGSXTCPMAID-UHFFFAOYSA-N 0 2 441.578 4.060 50 0 IIAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NC1CCCC1 ZINC000011695881 557393891 /nfs/dbraw/zinc/39/38/91/557393891.db2.gz BOLLGSXTCPMAID-UHFFFAOYSA-N 0 2 441.578 4.060 50 0 IIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c[nH]c(-c2nnc(-c3ccccc3)o2)c1 ZINC000046914310 557513750 /nfs/dbraw/zinc/51/37/50/557513750.db2.gz CFTQTSKZXMJFTO-UHFFFAOYSA-N 0 2 430.873 4.195 50 0 IIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c[nH]c(-c2nnc(-c3ccc(F)cc3)o2)c1 ZINC000046914565 557513824 /nfs/dbraw/zinc/51/38/24/557513824.db2.gz FPQWZCKAJVQJGS-UHFFFAOYSA-N 0 2 448.863 4.334 50 0 IIAALN COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000000940903 562919673 /nfs/dbraw/zinc/91/96/73/562919673.db2.gz PAYXLDKRJKESQR-UHFFFAOYSA-N 0 2 437.477 4.198 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC ZINC000002976551 562931468 /nfs/dbraw/zinc/93/14/68/562931468.db2.gz FPVIIGUVSYHBAD-UHFFFAOYSA-N 0 2 430.526 4.116 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)no1 ZINC000000945479 568643403 /nfs/dbraw/zinc/64/34/03/568643403.db2.gz SEJIXUMZBRAPKG-UHFFFAOYSA-N 0 2 425.388 4.055 50 0 IIAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)c1 ZINC000064920443 568985405 /nfs/dbraw/zinc/98/54/05/568985405.db2.gz PHIUYOYSLGYQKR-UHFFFAOYSA-N 0 2 433.511 4.043 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)cc1Cl ZINC000064947007 568995037 /nfs/dbraw/zinc/99/50/37/568995037.db2.gz OHIHNMDKECNLRJ-UHFFFAOYSA-N 0 2 435.933 4.269 50 0 IIAALN NC(=O)c1cc([NH+]2CCCCC2)ccc1[N-]S(=O)(=O)Cc1c(Cl)cccc1Cl ZINC000170617456 569147339 /nfs/dbraw/zinc/14/73/39/569147339.db2.gz PDANBHRUVKRVAE-UHFFFAOYSA-N 0 2 442.368 4.025 50 0 IIAALN O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)Nc1ccc(Cl)cc1 ZINC000016848475 569164232 /nfs/dbraw/zinc/16/42/32/569164232.db2.gz GRSKYJUEEGJJCE-UHFFFAOYSA-N 0 2 439.921 4.308 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@H]3CCCC[C@H]3C)c(=O)c2cc1OCC ZINC000003010250 569435358 /nfs/dbraw/zinc/43/53/58/569435358.db2.gz JSMBCFBJFBNLQN-WBVHZDCISA-N 0 2 447.601 4.332 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@H]3CCCC[C@@H]3C)c(=O)c2cc1OCC ZINC000003010253 569435368 /nfs/dbraw/zinc/43/53/68/569435368.db2.gz JSMBCFBJFBNLQN-RDJZCZTQSA-N 0 2 447.601 4.332 50 0 IIAALN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000003306130 569445237 /nfs/dbraw/zinc/44/52/37/569445237.db2.gz GDFWMDIUZRSNKT-UHFFFAOYSA-N 0 2 436.898 4.183 50 0 IIAALN O=C(NCCc1ccccc1)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000003631203 569455407 /nfs/dbraw/zinc/45/54/07/569455407.db2.gz LXFFIZWDOQDWLZ-UHFFFAOYSA-N 0 2 429.545 4.274 50 0 IIAALN O=S(=O)(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccccc1OC(F)(F)F ZINC000031722805 569457109 /nfs/dbraw/zinc/45/71/09/569457109.db2.gz YFCDESIMXTVJGE-UHFFFAOYSA-N 0 2 449.472 4.102 50 0 IIAALN Cc1conc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(OCC(C)C)cc2)cc1 ZINC000008723796 569471872 /nfs/dbraw/zinc/47/18/72/569471872.db2.gz YDNKZEAYARDLBN-UHFFFAOYSA-N 0 2 444.513 4.463 50 0 IIAALN Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cc(F)ccc3F)ccc1O2 ZINC000008961454 569491053 /nfs/dbraw/zinc/49/10/53/569491053.db2.gz ZRCQOULHEIPXFK-UHFFFAOYSA-N 0 2 430.432 4.456 50 0 IIAALN CCOC(=O)c1sc(NS(=O)(=O)c2cc(Br)ccc2OCC)cc1C ZINC000009128349 569505368 /nfs/dbraw/zinc/50/53/68/569505368.db2.gz YCBKJNDAUYGSNZ-UHFFFAOYSA-N 0 2 448.360 4.195 50 0 IIAALN COc1ccc(-c2nc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)sc2C)cc1 ZINC000009283019 569518819 /nfs/dbraw/zinc/51/88/19/569518819.db2.gz JKCPNPXHPAFACX-BTYIYWSLSA-N 0 2 434.583 4.264 50 0 IIAALN COC(=O)c1c(=O)c2ccc(Cl)cc2[nH]c1SCC(=O)Nc1ccc(C)cc1C ZINC000009300219 569520583 /nfs/dbraw/zinc/52/05/83/569520583.db2.gz ZFYDXCWVPQTJHM-UHFFFAOYSA-N 0 2 430.913 4.316 50 0 IIAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000009646574 569556354 /nfs/dbraw/zinc/55/63/54/569556354.db2.gz WAPZALWNARVCKX-UHFFFAOYSA-N 0 2 426.313 4.251 50 0 IIAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000010272793 569580218 /nfs/dbraw/zinc/58/02/18/569580218.db2.gz HECUCDOXPRZTOT-UHFFFAOYSA-N 0 2 431.413 4.387 50 0 IIAALN CCOc1ccc2nc(NS(=O)(=O)c3cc(-c4noc(C)n4)sc3C)sc2c1 ZINC000035479738 521306340 /nfs/dbraw/zinc/30/63/40/521306340.db2.gz NMKVQKAQKHAUNX-UHFFFAOYSA-N 0 2 436.540 4.224 50 0 IIAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)Nc1ccccc1C(F)(F)F ZINC000020981929 521748884 /nfs/dbraw/zinc/74/88/84/521748884.db2.gz REZLWUVWXFZACA-UHFFFAOYSA-N 0 2 436.411 4.064 50 0 IIAALN CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000000676840 555535224 /nfs/dbraw/zinc/53/52/24/555535224.db2.gz LVELBPNWOUGWAI-OAHLLOKOSA-N 0 2 443.525 4.315 50 0 IIAALN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000000968279 555591181 /nfs/dbraw/zinc/59/11/81/555591181.db2.gz GXPHKUHSUJUWKP-DVECYGJZSA-N 0 2 441.549 4.374 50 0 world IIAALN CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000001167267 555664783 /nfs/dbraw/zinc/66/47/83/555664783.db2.gz KXZHPQQTBDBJLN-UHFFFAOYSA-N 0 2 431.539 4.231 50 0 IIAALN CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)cc1F)C(F)(F)F ZINC000002327985 555768968 /nfs/dbraw/zinc/76/89/68/555768968.db2.gz CBNLCGXRIDCODQ-KRWDZBQOSA-N 0 2 436.764 4.282 50 0 IIAALN O=C(CCc1nnc(-c2ccc(OCc3ccccc3)cc2)[nH]c1=O)NCc1ccccc1 ZINC000034762653 555904339 /nfs/dbraw/zinc/90/43/39/555904339.db2.gz JXZWZKYJNPUPQT-UHFFFAOYSA-N 0 2 440.503 4.072 50 0 IIAALN CCCCNC(=O)NS(=O)(=O)c1cnccc1Sc1c(Cl)cccc1Cl ZINC000006486156 556090984 /nfs/dbraw/zinc/09/09/84/556090984.db2.gz GFKOTQMRNHCVLM-UHFFFAOYSA-N 0 2 434.370 4.328 50 0 IIAALN O=C(Nn1c(=O)c2ccccc2[nH]c1=S)c1ccc(COc2ccc(F)cc2Cl)o1 ZINC000002790845 556140493 /nfs/dbraw/zinc/14/04/93/556140493.db2.gz MVQVJHNYBGOKEE-UHFFFAOYSA-N 0 2 445.859 4.034 50 0 IIAALN CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000008915425 556232602 /nfs/dbraw/zinc/23/26/02/556232602.db2.gz TZBXUEJPCZJCPS-VCBZYWHSSA-N 0 2 426.460 4.150 50 0 IIAALN CC(C)c1noc2ncc(C(=O)Nn3cnc4scc(-c5ccccc5)c4c3=O)cc21 ZINC000011150819 556734712 /nfs/dbraw/zinc/73/47/12/556734712.db2.gz SLXYCWMFNYYYHL-UHFFFAOYSA-N 0 2 431.477 4.169 50 0 IIAALN CC(=O)Nc1c(C)noc1C=Cc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)s1 ZINC000033306442 557084931 /nfs/dbraw/zinc/08/49/31/557084931.db2.gz GSEDOKGLLQQQNR-VQHVLOKHSA-N 0 2 445.522 4.177 50 0 IIAALN CC(C)OCCCNC(=O)CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000004793249 557125481 /nfs/dbraw/zinc/12/54/81/557125481.db2.gz ZYJJGQOMRVTPAQ-UHFFFAOYSA-N 0 2 433.599 4.375 50 0 IIAALN O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1cccs1 ZINC000011665567 557284947 /nfs/dbraw/zinc/28/49/47/557284947.db2.gz VZANCXQAPHSLTE-UHFFFAOYSA-N 0 2 439.547 4.382 50 0 IIAALN Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)sc1Br ZINC000225529314 557737140 /nfs/dbraw/zinc/73/71/40/557737140.db2.gz RZJPSOSVMPJSTL-UHFFFAOYSA-N 0 2 437.331 4.201 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2C)ccc1Cl ZINC000018833897 557862197 /nfs/dbraw/zinc/86/21/97/557862197.db2.gz ZUDPICWTZVYEMQ-UHFFFAOYSA-N 0 2 444.940 4.388 50 0 IIAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3ccco3)CC(=O)O4)c2=O)cc1OC ZINC000263585465 568759139 /nfs/dbraw/zinc/75/91/39/568759139.db2.gz JAJNYFCBUPKERN-ZDUSSCGKSA-N 0 2 434.400 4.217 50 0 biogenic IIAALN CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1cc(OC)ccc1OC ZINC000064670175 568943630 /nfs/dbraw/zinc/94/36/30/568943630.db2.gz DVUOFAZTNVCBPI-UHFFFAOYSA-N 0 2 434.539 4.335 50 0 IIAALN O=C1CCc2cc(S(=O)(=O)Nc3sc(C4CC4)nc3-c3ccccc3)ccc2N1 ZINC000089851076 569166256 /nfs/dbraw/zinc/16/62/56/569166256.db2.gz SXUKDPIDEJLZEZ-UHFFFAOYSA-N 0 2 425.535 4.373 50 0 IIAALN O=C1N=C(c2ccc(Cl)cc2)N=NC(c2ccc(Cl)cc2)=N[C@]1(O)C(F)(F)F ZINC000252597776 569193428 /nfs/dbraw/zinc/19/34/28/569193428.db2.gz CVICYHQIGRXZTF-MRXNPFEDSA-N 0 2 429.185 4.430 50 0 IIAALN CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000002265875 569216127 /nfs/dbraw/zinc/21/61/27/569216127.db2.gz WKMFWCUPADQFMZ-UHFFFAOYSA-N 0 2 448.504 4.351 50 0 IIAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(OC)c1 ZINC000002372916 569289251 /nfs/dbraw/zinc/28/92/51/569289251.db2.gz SJWYPWNBAFOEGH-UHFFFAOYSA-N 0 2 436.493 4.191 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(C)=O)c2)cc1 ZINC000002412374 569301064 /nfs/dbraw/zinc/30/10/64/569301064.db2.gz VJLVUKRCHOGJAD-UHFFFAOYSA-N 0 2 448.504 4.385 50 0 IIAALN Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1c2ccccc2oc1C(=O)c1ccco1 ZINC000095945404 569375962 /nfs/dbraw/zinc/37/59/62/569375962.db2.gz DKCHFUAOAKGWRL-UHFFFAOYSA-N 0 2 427.482 4.452 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1Cl ZINC000003453045 569451706 /nfs/dbraw/zinc/45/17/06/569451706.db2.gz CHJPTGKSHYNKPP-UHFFFAOYSA-N 0 2 442.665 4.199 50 0 IIAALN Cc1nc2ccccc2nc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc32)CC1 ZINC000032090074 569459543 /nfs/dbraw/zinc/45/95/43/569459543.db2.gz BLDVOIFTTZYECG-NRFANRHFSA-N 0 2 435.915 4.021 50 0 IIAALN CCCCc1c(O)nc(SCC(=O)N2CCCCC2)n(-c2ccc(C)c(C)c2)c1=O ZINC000008694358 569470067 /nfs/dbraw/zinc/47/00/67/569470067.db2.gz LVMOSXCKTREQLL-UHFFFAOYSA-N 0 2 429.586 4.002 50 0 IIAALN O=C(NCc1nc2ccccc2s1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000040142783 569491883 /nfs/dbraw/zinc/49/18/83/569491883.db2.gz WNQFOXAQLPZPNT-UHFFFAOYSA-N 0 2 429.548 4.089 50 0 IIAALN CC(C)CN1c2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2OCC(C)(C)C1=O ZINC000009172444 569509579 /nfs/dbraw/zinc/50/95/79/569509579.db2.gz ZKLFUXIZVFYDQD-UHFFFAOYSA-N 0 2 438.496 4.173 50 0 IIAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 ZINC000009646444 569556260 /nfs/dbraw/zinc/55/62/60/569556260.db2.gz NXTUUVIZUDTJDO-UHFFFAOYSA-N 0 2 429.878 4.290 50 0 IIAALN O=C([O-])c1ccc(N2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)[nH+]c1 ZINC000328596973 569587877 /nfs/dbraw/zinc/58/78/77/569587877.db2.gz BYWRMTCLZSWKSX-UHFFFAOYSA-N 0 2 443.503 4.241 50 0 IIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C)[nH]c1=O ZINC000035377969 521227275 /nfs/dbraw/zinc/22/72/75/521227275.db2.gz HPHWWFFCHOFEFB-AWEZNQCLSA-N 0 2 437.525 4.020 50 0 IIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccccc2)[nH]c1=O ZINC000035378000 521228533 /nfs/dbraw/zinc/22/85/33/521228533.db2.gz OAHZANLPRHASEY-KRWDZBQOSA-N 0 2 437.525 4.102 50 0 IIAALN CC[NH+]1CCN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2cccc(Cl)c2)CC1 ZINC000022798408 521695731 /nfs/dbraw/zinc/69/57/31/521695731.db2.gz BAXTXDZRTFRHQJ-KRWDZBQOSA-N 0 2 443.960 4.137 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000012414865 522439218 /nfs/dbraw/zinc/43/92/18/522439218.db2.gz SCHFDGKAHKPGBS-UHFFFAOYSA-N 0 2 447.534 4.328 50 0 IIAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(C)c1 ZINC000035377878 522927456 /nfs/dbraw/zinc/92/74/56/522927456.db2.gz GNBBHQKDJZIQIK-SFHVURJKSA-N 0 2 437.525 4.020 50 0 IIAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000012605446 524194866 /nfs/dbraw/zinc/19/48/66/524194866.db2.gz FPSFZNJVPCMZAQ-UHFFFAOYSA-N 0 2 434.514 4.044 50 0 IIAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)c(OC)c1 ZINC000020977462 524690331 /nfs/dbraw/zinc/69/03/31/524690331.db2.gz XPJMRKVIGXALJT-UHFFFAOYSA-N 0 2 434.417 4.240 50 0 IIAALN COc1ccc(OCc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1 ZINC000021702615 524977729 /nfs/dbraw/zinc/97/77/29/524977729.db2.gz SZCQLLAXVPIIOV-UHFFFAOYSA-N 0 2 443.506 4.187 50 0 IIAALN Cc1cc(NC(=O)NC2CCCC2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000021357862 525187180 /nfs/dbraw/zinc/18/71/80/525187180.db2.gz CIGKRJCXEULDEX-UHFFFAOYSA-N 0 2 430.555 4.470 50 0 IIAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)c(Cl)c1)N1C[C@@H](C)O[C@H](C)C1)S2 ZINC000022626771 527206331 /nfs/dbraw/zinc/20/63/31/527206331.db2.gz FLWIYWUOZRZPMI-FCHSOHFDSA-N 0 2 427.357 4.310 50 0 IIAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc4c5c(cccc53)C(=O)N4)sc2c1 ZINC000001192706 555676158 /nfs/dbraw/zinc/67/61/58/555676158.db2.gz GZEUAHBREOWIAS-UHFFFAOYSA-N 0 2 425.491 4.215 50 0 IIAALN O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)NCc1ccco1 ZINC000008746756 556210047 /nfs/dbraw/zinc/21/00/47/556210047.db2.gz TZZFPTSPLPWHHP-UHFFFAOYSA-N 0 2 439.320 4.246 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCCCCC4)cc3s2)cc1 ZINC000013692604 556282365 /nfs/dbraw/zinc/28/23/65/556282365.db2.gz ZDIPXUWVNYIWPT-UHFFFAOYSA-N 0 2 445.566 4.122 50 0 IIAALN CC(C)n1nccc1NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1 ZINC000032778465 556351349 /nfs/dbraw/zinc/35/13/49/556351349.db2.gz RNKDMIVSWPSYKJ-UHFFFAOYSA-N 0 2 445.357 4.121 50 0 IIAALN O=C1[C@@H](Nc2nc(Cc3ccc(F)cc3)no2)CCCN1c1ccc(OC(F)F)cc1 ZINC000072301699 556525481 /nfs/dbraw/zinc/52/54/81/556525481.db2.gz CXCBGNCPOMCEBN-KRWDZBQOSA-N 0 2 432.402 4.008 50 0 IIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)s1 ZINC000033794406 556636311 /nfs/dbraw/zinc/63/63/11/556636311.db2.gz HFVJYXGPQIJCHC-UHFFFAOYSA-N 0 2 444.582 4.451 50 0 IIAALN Cc1nn(Cc2ccccc2C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1 ZINC000017098762 556663819 /nfs/dbraw/zinc/66/38/19/556663819.db2.gz ISBSISKAAOVWDR-UHFFFAOYSA-N 0 2 434.359 4.420 50 0 IIAALN CC1(C)c2cc(S(=O)(=O)Nc3cc(-c4ccc5ccccc5c4)n[nH]3)ccc2NC1=O ZINC000097117227 556991458 /nfs/dbraw/zinc/99/14/58/556991458.db2.gz DFSYKCABPCZNJI-UHFFFAOYSA-N 0 2 432.505 4.260 50 0 IIAALN CC1(C)c2cc(S(=O)(=O)Nc3cc(-c4ccc5ccccc5c4)[nH]n3)ccc2NC1=O ZINC000097117227 556991462 /nfs/dbraw/zinc/99/14/62/556991462.db2.gz DFSYKCABPCZNJI-UHFFFAOYSA-N 0 2 432.505 4.260 50 0 IIAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c1 ZINC000098071677 557233009 /nfs/dbraw/zinc/23/30/09/557233009.db2.gz HUQOJKZKDYMFBF-UHFFFAOYSA-N 0 2 440.237 4.286 50 0 IIAALN Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(C(=O)c3ccccc3)=NN(c3ccccc3)C2=C1O ZINC000018127714 557242128 /nfs/dbraw/zinc/24/21/28/557242128.db2.gz SDQDUDLLPQLWKJ-IFMALSPDSA-N 0 2 443.890 4.266 50 0 IIAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C(NCc1ccccc1)Nc1ccccc1 ZINC000101382464 557281882 /nfs/dbraw/zinc/28/18/82/557281882.db2.gz LGPHEJXGTWFQGG-MRCUWXFGSA-N 0 2 446.894 4.036 50 0 IIAALN CC(C)c1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494724 557288527 /nfs/dbraw/zinc/28/85/27/557288527.db2.gz GTGIEOAHUHCSNR-FQEVSTJZSA-N 0 2 435.549 4.271 50 0 IIAALN CC[C@H](C)NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000011695901 557393529 /nfs/dbraw/zinc/39/35/29/557393529.db2.gz CLGRMSCWYLKAMY-INIZCTEOSA-N 0 2 443.594 4.225 50 0 IIAALN CC[C@H](C)NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000011695901 557393532 /nfs/dbraw/zinc/39/35/32/557393532.db2.gz CLGRMSCWYLKAMY-INIZCTEOSA-N 0 2 443.594 4.225 50 0 IIAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000032111876 568781229 /nfs/dbraw/zinc/78/12/29/568781229.db2.gz ZRJWHAUUVJLLCA-UHFFFAOYSA-N 0 2 442.971 4.312 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)nc(C)n1 ZINC000001452695 568818822 /nfs/dbraw/zinc/81/88/22/568818822.db2.gz GHRYAPKXQKYLLM-KPKJPENVSA-N 0 2 442.928 4.200 50 0 IIAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2)n1 ZINC000026570499 568884226 /nfs/dbraw/zinc/88/42/26/568884226.db2.gz JSXSRUHMEVNCOQ-UHFFFAOYSA-N 0 2 448.504 4.005 50 0 IIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c1 ZINC000064947307 568995202 /nfs/dbraw/zinc/99/52/02/568995202.db2.gz XYETVGGPNCZLKI-UHFFFAOYSA-N 0 2 433.505 4.226 50 0 IIAALN Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccccc1OCCC(N)=O ZINC000036396492 569099110 /nfs/dbraw/zinc/09/91/10/569099110.db2.gz QISQDKWHXYWKFU-UHFFFAOYSA-N 0 2 445.928 4.190 50 0 IIAALN O=S(=O)(Nc1cccc(Br)c1)c1cc(-c2nnc(C3CC3)o2)cs1 ZINC000065098738 569104252 /nfs/dbraw/zinc/10/42/52/569104252.db2.gz QAVTZXFMNXXKGM-UHFFFAOYSA-N 0 2 426.317 4.239 50 0 IIAALN O=C(NCc1ccco1)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349425 569313150 /nfs/dbraw/zinc/31/31/50/569313150.db2.gz RHAGHTUMSAOUPR-UHFFFAOYSA-N 0 2 428.495 4.012 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)c(C)c(C)n4C)cc2)no1 ZINC000028225332 569409200 /nfs/dbraw/zinc/40/92/00/569409200.db2.gz JSXGCJCKTDVIBO-UHFFFAOYSA-N 0 2 438.509 4.145 50 0 IIAALN O=C1N[C@H](c2cccc(Cl)c2Cl)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000057531301 569439453 /nfs/dbraw/zinc/43/94/53/569439453.db2.gz SITGMKXFRSMUBK-NVBFEUDRSA-N 0 2 439.242 4.159 50 0 IIAALN O=C1N[C@H](c2cccc(Cl)c2Cl)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000057531299 569439473 /nfs/dbraw/zinc/43/94/73/569439473.db2.gz SITGMKXFRSMUBK-HCKVZZMMSA-N 0 2 439.242 4.159 50 0 IIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C)cc1 ZINC000003137078 569440784 /nfs/dbraw/zinc/44/07/84/569440784.db2.gz BXPXZCZZYPGKHX-UHFFFAOYSA-N 0 2 447.520 4.441 50 0 IIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc3[nH]c2=S)cc1 ZINC000003630336 569455223 /nfs/dbraw/zinc/45/52/23/569455223.db2.gz QDBSLUIFNHYXNI-UHFFFAOYSA-N 0 2 449.576 4.362 50 0 IIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3[nH]c2=S)cc1 ZINC000003630331 569455254 /nfs/dbraw/zinc/45/52/54/569455254.db2.gz JPZNJGLZTYXKCA-UHFFFAOYSA-N 0 2 445.544 4.014 50 0 IIAALN O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2c1 ZINC000003631212 569455375 /nfs/dbraw/zinc/45/53/75/569455375.db2.gz AWZODEAECSLXNV-UHFFFAOYSA-N 0 2 433.508 4.371 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)cc1OC ZINC000009002261 569496062 /nfs/dbraw/zinc/49/60/62/569496062.db2.gz BXDWVQKUDYHGSL-UHFFFAOYSA-N 0 2 447.534 4.328 50 0 IIAALN COC(=O)c1c(=O)c2ccc(Cl)cc2[nH]c1SCC(=O)Nc1cc(C)ccc1C ZINC000009300222 569520561 /nfs/dbraw/zinc/52/05/61/569520561.db2.gz OZESNFNEIKGXCQ-UHFFFAOYSA-N 0 2 430.913 4.316 50 0 IIAALN Cc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2c1 ZINC000009409300 569531038 /nfs/dbraw/zinc/53/10/38/569531038.db2.gz SMSFSCBSYYBNSR-UHFFFAOYSA-N 0 2 427.507 4.180 50 0 IIAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(OC)cc1OC ZINC000009646510 569556233 /nfs/dbraw/zinc/55/62/33/569556233.db2.gz MMNCHJLHMRYOTJ-UHFFFAOYSA-N 0 2 439.486 4.035 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCCC(C)C)c(=O)c2cc1OCC ZINC000020644761 520786598 /nfs/dbraw/zinc/78/65/98/520786598.db2.gz JRJXCUAOPQMREU-UHFFFAOYSA-N 0 2 435.590 4.189 50 0 IIAALN COc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1OC(F)F ZINC000012536153 524682376 /nfs/dbraw/zinc/68/23/76/524682376.db2.gz MFYRZLFNGSUEBG-UHFFFAOYSA-N 0 2 444.200 4.138 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)NCc4ccco4)ccc3s2)cc1 ZINC000013347596 525618103 /nfs/dbraw/zinc/61/81/03/525618103.db2.gz NTFLXTFIAAAACM-UHFFFAOYSA-N 0 2 442.522 4.320 50 0 IIAALN COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4ccc(Cl)s4)c3)cn2n1 ZINC000012441347 525656102 /nfs/dbraw/zinc/65/61/02/525656102.db2.gz HZTXRHRTZMCAKI-UHFFFAOYSA-N 0 2 434.930 4.229 50 0 IIAALN CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)cc1F)C(F)(F)F ZINC000002327983 555768937 /nfs/dbraw/zinc/76/89/37/555768937.db2.gz CBNLCGXRIDCODQ-QGZVFWFLSA-N 0 2 436.764 4.282 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1 ZINC000003434406 555933962 /nfs/dbraw/zinc/93/39/62/555933962.db2.gz PFHYEAXTESGQKE-UHFFFAOYSA-N 0 2 440.403 4.447 50 0 IIAALN CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088657 556075563 /nfs/dbraw/zinc/07/55/63/556075563.db2.gz YTGWXHORXYKYRY-SFHVURJKSA-N 0 2 431.539 4.048 50 0 IIAALN COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1nc(=O)c3sccc3[nH]1)CC2 ZINC000012983806 556425981 /nfs/dbraw/zinc/42/59/81/556425981.db2.gz AJEVZIQFJXBNGC-HXUWFJFHSA-N 0 2 439.562 4.211 50 0 IIAALN O=C(NCCCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 ZINC000015869573 556560239 /nfs/dbraw/zinc/56/02/39/556560239.db2.gz ULMTYDMOCVPQJS-UHFFFAOYSA-N 0 2 440.590 4.330 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c(=O)n(C)c1=S ZINC000101495461 557289276 /nfs/dbraw/zinc/28/92/76/557289276.db2.gz GTKFIHPOKLGUCB-KRWDZBQOSA-N 0 2 425.535 4.222 50 0 IIAALN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2=O)cc1 ZINC000031843797 557294461 /nfs/dbraw/zinc/29/44/61/557294461.db2.gz DGJLTSRKWCIZEF-UHFFFAOYSA-N 0 2 436.415 4.002 50 0 IIAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)N1CCCCC1 ZINC000011695877 557393875 /nfs/dbraw/zinc/39/38/75/557393875.db2.gz PBFBWKUVMUZLGD-UHFFFAOYSA-N 0 2 441.578 4.014 50 0 IIAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1CCCCC1 ZINC000011695877 557393877 /nfs/dbraw/zinc/39/38/77/557393877.db2.gz PBFBWKUVMUZLGD-UHFFFAOYSA-N 0 2 441.578 4.014 50 0 IIAALN CCSc1nnc2c(n1)O[C@@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100498337 557410542 /nfs/dbraw/zinc/41/05/42/557410542.db2.gz ZIERELBXDWINNW-IBGZPJMESA-N 0 2 432.509 4.353 50 0 IIAALN O=C1N[C@H](c2cccc(Cl)c2Cl)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000106213497 557523279 /nfs/dbraw/zinc/52/32/79/557523279.db2.gz SITGMKXFRSMUBK-JVLSTEMRSA-N 0 2 439.242 4.159 50 0 IIAALN COc1ccc(-n2c(O)c(C(c3ccc(F)cc3)c3ccc(F)cc3)c(=O)[nH]c2=O)cc1 ZINC000001406607 568787128 /nfs/dbraw/zinc/78/71/28/568787128.db2.gz CGESBXQWWAHGAK-OAQYLSRUSA-N 0 2 436.414 4.005 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3C)cc2)no1 ZINC000006156131 568848183 /nfs/dbraw/zinc/84/81/83/568848183.db2.gz BMNGJJCCCPJFPP-AWEZNQCLSA-N 0 2 449.916 4.152 50 0 IIAALN COc1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000015862097 568848438 /nfs/dbraw/zinc/84/84/38/568848438.db2.gz JWPDQEPJSRAJSU-UHFFFAOYSA-N 0 2 439.518 4.358 50 0 IIAALN CCCCN1C(=O)NC(=CC2C(=O)N(c3ccc(C)cc3)N=C2c2ccccc2OC)C1=O ZINC000035829518 568928137 /nfs/dbraw/zinc/92/81/37/568928137.db2.gz BJNOKFXDEACQBY-HKWRFOASSA-N 0 2 446.507 4.255 50 0 IIAALN CCCCN1C(=O)NC(=Cc2c(=O)n(-c3ccc(C)cc3)[nH]c2-c2ccccc2OC)C1=O ZINC000035829518 568928139 /nfs/dbraw/zinc/92/81/39/568928139.db2.gz BJNOKFXDEACQBY-HKWRFOASSA-N 0 2 446.507 4.255 50 0 IIAALN Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)n(-c2ccccc2)n1 ZINC000089595779 569159728 /nfs/dbraw/zinc/15/97/28/569159728.db2.gz JIXGWNWQYVSKLE-UHFFFAOYSA-N 0 2 438.534 4.295 50 0 IIAALN Cc1cc(O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H](c3cccs3)C2)c(=O)o1 ZINC000198413204 569209352 /nfs/dbraw/zinc/20/93/52/569209352.db2.gz OTNFOGWNFFCZEI-KRWDZBQOSA-N 0 2 446.488 4.278 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)s1 ZINC000095951770 569376652 /nfs/dbraw/zinc/37/66/52/569376652.db2.gz BYZQYAHPGJOSJR-UHFFFAOYSA-N 0 2 436.580 4.275 50 0 IIAALN COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114798 569383087 /nfs/dbraw/zinc/38/30/87/569383087.db2.gz GKQQIQDTZCKJJY-KRWDZBQOSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114798 569383088 /nfs/dbraw/zinc/38/30/88/569383088.db2.gz GKQQIQDTZCKJJY-KRWDZBQOSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1O ZINC000096116104 569383613 /nfs/dbraw/zinc/38/36/13/569383613.db2.gz WPTILOUEFDZEIH-HNNXBMFYSA-N 0 2 430.412 4.321 50 0 biogenic IIAALN Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(CCn3cc(Cl)cn3)s2)n1 ZINC000002730970 569419251 /nfs/dbraw/zinc/41/92/51/569419251.db2.gz YCUJJUCEJJHZTE-UHFFFAOYSA-N 0 2 438.319 4.412 50 0 IIAALN C[C@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Br)cn1 ZINC000002730834 569419275 /nfs/dbraw/zinc/41/92/75/569419275.db2.gz IQKYEEJEANMWSF-GFCCVEGCSA-N 0 2 430.335 4.095 50 0 IIAALN FC(F)(F)c1ccn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 ZINC000002731236 569419378 /nfs/dbraw/zinc/41/93/78/569419378.db2.gz LQPSDAKGOKOMPR-UHFFFAOYSA-N 0 2 439.854 4.444 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCCCCC3)c(=O)c2cc1OCC ZINC000003010255 569435363 /nfs/dbraw/zinc/43/53/63/569435363.db2.gz JCPLZRYIOAYJPX-UHFFFAOYSA-N 0 2 433.574 4.039 50 0 IIAALN COc1ccc(C(=O)Nc2c(=O)[nH]n(-c3ccccc3)c2-c2ccc(OC)c(OC)c2)cc1 ZINC000003213765 569441818 /nfs/dbraw/zinc/44/18/18/569441818.db2.gz KHAFDOFVNIWVQI-UHFFFAOYSA-N 0 2 445.475 4.111 50 0 IIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1C(F)(F)F ZINC000003297696 569444851 /nfs/dbraw/zinc/44/48/51/569444851.db2.gz MDXGQRONSXNGDX-UHFFFAOYSA-N 0 2 427.429 4.215 50 0 IIAALN Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000003357935 569447678 /nfs/dbraw/zinc/44/76/78/569447678.db2.gz IKHDITOKEIXKBH-UHFFFAOYSA-N 0 2 433.580 4.373 50 0 IIAALN CCCCCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cc2[nH]c1=S ZINC000003630050 569455211 /nfs/dbraw/zinc/45/52/11/569455211.db2.gz AUIIFLXDWZVZLC-UHFFFAOYSA-N 0 2 427.526 4.145 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccccc3F)c2)cc1C ZINC000039996415 569482367 /nfs/dbraw/zinc/48/23/67/569482367.db2.gz JYHFXZFQFDGUEY-UHFFFAOYSA-N 0 2 434.514 4.044 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)ccc1OC ZINC000009002265 569496076 /nfs/dbraw/zinc/49/60/76/569496076.db2.gz VFXGXNRGSCGFOH-UHFFFAOYSA-N 0 2 447.534 4.328 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2)no1 ZINC000009183564 569509905 /nfs/dbraw/zinc/50/99/05/569509905.db2.gz YVLBMAGZMQUMAL-UHFFFAOYSA-N 0 2 426.281 4.343 50 0 IIAALN CCCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccc(C)cc3nc21 ZINC000009451767 569536467 /nfs/dbraw/zinc/53/64/67/569536467.db2.gz ORVMPDDUSHMNGJ-UHFFFAOYSA-N 0 2 437.525 4.062 50 0 IIAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000009645903 569556212 /nfs/dbraw/zinc/55/62/12/569556212.db2.gz DUVFOZIALZHYMS-UHFFFAOYSA-N 0 2 447.534 4.410 50 0 IIAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000009646508 569556238 /nfs/dbraw/zinc/55/62/38/569556238.db2.gz MRQJBBVDHFEAHJ-UHFFFAOYSA-N 0 2 439.486 4.035 50 0 IIAALN O=C(OCc1nc(=O)c2sccc2[nH]1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000009670930 569558428 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COc1ccc(C)cc1NS(=O)(=O)c1ccc(/C=C/c2onc(C)c2NC(C)=O)s1 ZINC000033306467 557085428 /nfs/dbraw/zinc/08/54/28/557085428.db2.gz XTSQDVFJAVOHGQ-RMKNXTFCSA-N 0 2 447.538 4.291 50 0 IIAALN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1Cl ZINC000000793278 557200179 /nfs/dbraw/zinc/20/01/79/557200179.db2.gz WZABFUYMBANUHI-UHFFFAOYSA-N 0 2 442.971 4.312 50 0 IIAALN Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccc4ccccc43)C2)c1=O ZINC000101495179 557289212 /nfs/dbraw/zinc/28/92/12/557289212.db2.gz OOXCGAJQFNYEIT-FQEVSTJZSA-N 0 2 429.501 4.290 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc4ccccc43)C2)c(=O)[nH]c1=O ZINC000101495179 557289215 /nfs/dbraw/zinc/28/92/15/557289215.db2.gz OOXCGAJQFNYEIT-FQEVSTJZSA-N 0 2 429.501 4.290 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)CC(c1ccc(Cl)cc1)=N2 ZINC000101618432 557292524 /nfs/dbraw/zinc/29/25/24/557292524.db2.gz UCYBEEWBHGMVBT-MRXNPFEDSA-N 0 2 436.324 4.012 50 0 IIAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccncc1 ZINC000011695897 557393476 /nfs/dbraw/zinc/39/34/76/557393476.db2.gz DMBJUCHETVHNFI-UHFFFAOYSA-N 0 2 435.530 4.280 50 0 IIAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)c1ccncc1 ZINC000011695897 557393483 /nfs/dbraw/zinc/39/34/83/557393483.db2.gz DMBJUCHETVHNFI-UHFFFAOYSA-N 0 2 435.530 4.280 50 0 IIAALN O=C(Nc1ccccc1N1CCCC1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000046918363 557514069 /nfs/dbraw/zinc/51/40/69/557514069.db2.gz RQDQSBSULLNZNG-UHFFFAOYSA-N 0 2 427.551 4.401 50 0 IIAALN CCc1noc(-c2cc(Cl)ccc2NS(=O)(=O)c2c(C)nn(C(C)(C)C)c2C)n1 ZINC000225463836 557725818 /nfs/dbraw/zinc/72/58/18/557725818.db2.gz GWNQFYQLWPAIQM-UHFFFAOYSA-N 0 2 437.953 4.322 50 0 IIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1cc(C)ccc1OC ZINC000015731475 568814777 /nfs/dbraw/zinc/81/47/77/568814777.db2.gz UBLVFCKEUDXLJP-UHFFFAOYSA-N 0 2 446.912 4.428 50 0 IIAALN Cc1c(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nnn1Cc1ccccc1F ZINC000170617449 569147382 /nfs/dbraw/zinc/14/73/82/569147382.db2.gz XBDHOIMBMUUHRR-UHFFFAOYSA-N 0 2 429.304 4.023 50 0 IIAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Br)c1)c2=O)N1CCCC1 ZINC000003630294 569211930 /nfs/dbraw/zinc/21/19/30/569211930.db2.gz MSJLRJXXECLVQG-UHFFFAOYSA-N 0 2 444.354 4.106 50 0 IIAALN COc1ccc2occ([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)c2c1 ZINC000253410907 569265740 /nfs/dbraw/zinc/26/57/40/569265740.db2.gz NXXJENFMZZUNHR-KRWDZBQOSA-N 0 2 442.423 4.179 50 0 biogenic IIAALN CCCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1C ZINC000013365572 569314255 /nfs/dbraw/zinc/31/42/55/569314255.db2.gz ZOXMHXLRTDBMCT-UHFFFAOYSA-N 0 2 428.562 4.031 50 0 IIAALN CCOC(=O)c1sc(NS(=O)(=O)c2csc3ccccc23)nc1C(F)(F)F ZINC000328594091 569317563 /nfs/dbraw/zinc/31/75/63/569317563.db2.gz OTZAOVWOXUQLCF-UHFFFAOYSA-N 0 2 436.458 4.354 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@@H]3CCCC[C@H]3C)c(=O)c2cc1OCC ZINC000003010251 569435304 /nfs/dbraw/zinc/43/53/04/569435304.db2.gz JSMBCFBJFBNLQN-NVXWUHKLSA-N 0 2 447.601 4.332 50 0 IIAALN COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 ZINC000003217990 569441941 /nfs/dbraw/zinc/44/19/41/569441941.db2.gz IQEZBUWURKRFBP-UHFFFAOYSA-N 0 2 446.912 4.410 50 0 IIAALN O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032091630 569459596 /nfs/dbraw/zinc/45/95/96/569459596.db2.gz SSBIEBISFYZZMF-IBGZPJMESA-N 0 2 426.929 4.379 50 0 IIAALN CC(C)CN1c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2OCC(C)(C)C1=O ZINC000009168055 569509131 /nfs/dbraw/zinc/50/91/31/569509131.db2.gz DMTOEMMWMRACRO-UHFFFAOYSA-N 0 2 438.496 4.173 50 0 IIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c1 ZINC000009228204 569513598 /nfs/dbraw/zinc/51/35/98/569513598.db2.gz KBEOWQCGNQUZQE-UHFFFAOYSA-N 0 2 432.498 4.257 50 0 IIAALN C[C@@H]1CCc2sc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2C1 ZINC000009546264 569546241 /nfs/dbraw/zinc/54/62/41/569546241.db2.gz XJLGJJSFONUJMK-GFCCVEGCSA-N 0 2 433.580 4.383 50 0 IIAALN COC(=O)c1ccccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000003330140 132263942 /nfs/dbraw/zinc/26/39/42/132263942.db2.gz OUCNFPJLRYGIGB-UHFFFAOYSA-N 0 2 442.459 4.283 50 0 IIAALN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)c1 ZINC000035557396 521545251 /nfs/dbraw/zinc/54/52/51/521545251.db2.gz ZHYKXQZKFQQKDA-UHFFFAOYSA-N 0 2 447.538 4.433 50 0 IIAALN COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1 ZINC000035557622 522132153 /nfs/dbraw/zinc/13/21/53/522132153.db2.gz MTGGLYHJPPITKM-UHFFFAOYSA-N 0 2 433.511 4.043 50 0 IIAALN CCc1nc(-c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(C)s2)no1 ZINC000035539237 522143527 /nfs/dbraw/zinc/14/35/27/522143527.db2.gz IZBBQTIDOBBFOZ-UHFFFAOYSA-N 0 2 443.934 4.140 50 0 IIAALN C[NH+](C)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)cc1 ZINC000012523935 522238798 /nfs/dbraw/zinc/23/87/98/522238798.db2.gz SQUREGGMBFGAPG-UHFFFAOYSA-N 0 2 425.539 4.302 50 0 IIAALN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000000968276 555591029 /nfs/dbraw/zinc/59/10/29/555591029.db2.gz GXPHKUHSUJUWKP-YADARESESA-N 0 2 441.549 4.374 50 0 world IIAALN CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004417363 555994013 /nfs/dbraw/zinc/99/40/13/555994013.db2.gz USEOXMRMPRBGDU-TZMCWYRMSA-N 0 2 446.381 4.474 50 0 IIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2cccnc2)cc1 ZINC000009679604 556306128 /nfs/dbraw/zinc/30/61/28/556306128.db2.gz NXDNSSVDSBKENF-OAQYLSRUSA-N 0 2 430.489 4.460 50 0 IIAALN CC1CCC(NC(=O)C2(c3ccc(NS(=O)(=O)c4ccccc4F)cc3)CC2)CC1 ZINC000033274675 556558851 /nfs/dbraw/zinc/55/88/51/556558851.db2.gz GDRRDZFZZHHIJL-UHFFFAOYSA-N 0 2 430.545 4.353 50 0 IIAALN O=C(N[C@H](c1ccccc1)[C@@H]1CCCO1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000058328140 556781063 /nfs/dbraw/zinc/78/10/63/556781063.db2.gz IATXYAOVDCZFKB-PZJWPPBQSA-N 0 2 442.562 4.199 50 0 IIAALN O=S(=O)(Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1)c1ccccc1F ZINC000033307428 557086775 /nfs/dbraw/zinc/08/67/75/557086775.db2.gz IKDBSRWHJWGTFF-UHFFFAOYSA-N 0 2 425.441 4.256 50 0 IIAALN C[C@H]([NH2+]CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000014112742 557305185 /nfs/dbraw/zinc/30/51/85/557305185.db2.gz VZJDWRKGRFMLGB-NRFANRHFSA-N 0 2 429.564 4.475 50 0 IIAALN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)C(F)(F)c1ccccc1F ZINC000225837078 557783403 /nfs/dbraw/zinc/78/34/03/557783403.db2.gz CGPQGMSJTSADGI-QGZVFWFLSA-N 0 2 431.458 4.157 50 0 IIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1ccc(OC)cc1 ZINC000015731467 568814839 /nfs/dbraw/zinc/81/48/39/568814839.db2.gz XSVTVWYSSRVRMO-UHFFFAOYSA-N 0 2 432.885 4.120 50 0 IIAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1cccc(F)c1 ZINC000015862118 568848593 /nfs/dbraw/zinc/84/85/93/568848593.db2.gz VBPADHLHHZJGPN-UHFFFAOYSA-N 0 2 427.482 4.489 50 0 IIAALN CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059813 569095638 /nfs/dbraw/zinc/09/56/38/569095638.db2.gz KVTJMMYFWARXOG-UHFFFAOYSA-N 0 2 437.930 4.139 50 0 IIAALN O=C(Nn1c(=O)c2ccccc2nc1-c1ccc(Br)cc1)c1ccccc1F ZINC000027527369 569263058 /nfs/dbraw/zinc/26/30/58/569263058.db2.gz YTLLOKDOPFVFPT-UHFFFAOYSA-N 0 2 438.256 4.349 50 0 IIAALN COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc(OC)c1OC ZINC000253400773 569264841 /nfs/dbraw/zinc/26/48/41/569264841.db2.gz FEAJSMWJJAMBDH-QGZVFWFLSA-N 0 2 434.444 4.090 50 0 biogenic IIAALN O=C(NC(Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F)c1ccco1 ZINC000019944209 569332283 /nfs/dbraw/zinc/33/22/83/569332283.db2.gz HDURNPCOIOHBIN-UHFFFAOYSA-N 0 2 432.118 4.100 50 0 IIAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 ZINC000013351159 569313178 /nfs/dbraw/zinc/31/31/78/569313178.db2.gz JNBFBSZIUHBYCI-UHFFFAOYSA-N 0 2 437.477 4.222 50 0 IIAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)Nc3ccc(Br)cc3)cc2s1 ZINC000013348731 569313220 /nfs/dbraw/zinc/31/32/20/569313220.db2.gz JURYLVXMUZVLOP-UHFFFAOYSA-N 0 2 441.332 4.074 50 0 IIAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)[C@@H]1C ZINC000020102566 569333952 /nfs/dbraw/zinc/33/39/52/569333952.db2.gz XIJQVCOKYZTCSK-LZJOCLMNSA-N 0 2 435.593 4.482 50 0 IIAALN Cc1c(S(=O)(=O)Nc2ccccc2NCc2ccccc2C)cnn1-c1ccccn1 ZINC000095468035 569371225 /nfs/dbraw/zinc/37/12/25/569371225.db2.gz AALSCZSMQKAILE-UHFFFAOYSA-N 0 2 433.537 4.297 50 0 IIAALN CCCCCNC(=O)CCCCn1c(=O)c2cc(OCC)c(OCC)cc2[nH]c1=S ZINC000020644747 569374752 /nfs/dbraw/zinc/37/47/52/569374752.db2.gz JFXBPUYDCNGQEO-UHFFFAOYSA-N 0 2 435.590 4.333 50 0 IIAALN O=S(=O)(Nc1cc(Cl)ccc1O)c1cc(Br)ccc1Br ZINC000003250582 569442929 /nfs/dbraw/zinc/44/29/29/569442929.db2.gz JGUIYNGVLVXEDD-UHFFFAOYSA-N 0 2 441.528 4.371 50 0 IIAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000003263607 569443340 /nfs/dbraw/zinc/44/33/40/569443340.db2.gz GPYJTFLPZYXCMD-UHFFFAOYSA-N 0 2 435.910 4.242 50 0 IIAALN O=C(c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O)N1CCc2ccccc2C1 ZINC000003630080 569455207 /nfs/dbraw/zinc/45/52/07/569455207.db2.gz OYAMGEVRLNBHOW-UHFFFAOYSA-N 0 2 441.556 4.126 50 0 IIAALN COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000008836395 569478109 /nfs/dbraw/zinc/47/81/09/569478109.db2.gz BRUIRXRNXKMBLT-UHFFFAOYSA-N 0 2 438.484 4.190 50 0 IIAALN O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C1 ZINC000008977255 569492961 /nfs/dbraw/zinc/49/29/61/569492961.db2.gz BGNCFCMYNVBGEF-UHFFFAOYSA-N 0 2 434.489 4.026 50 0 IIAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)s1 ZINC000008977480 569493053 /nfs/dbraw/zinc/49/30/53/569493053.db2.gz AIVVGQIZETULDW-UHFFFAOYSA-N 0 2 426.563 4.310 50 0 IIAALN COc1cc(OC)c(NS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)s2)cc1Cl ZINC000009686648 569560781 /nfs/dbraw/zinc/56/07/81/569560781.db2.gz DYRXBCKQIJXLTP-UHFFFAOYSA-N 0 2 427.935 4.226 50 0 IIAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)s2)on1 ZINC000009688959 569560877 /nfs/dbraw/zinc/56/08/77/569560877.db2.gz OKUPJFWHJDOQFP-UHFFFAOYSA-N 0 2 430.866 4.173 50 0 IIAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1cccc2ccccc21 ZINC000009761956 569566357 /nfs/dbraw/zinc/56/63/57/569566357.db2.gz QNAXDEATACHYBZ-UHFFFAOYSA-N 0 2 431.926 4.335 50 0 IIAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCCC1=CCCCC1 ZINC000009828505 569569765 /nfs/dbraw/zinc/56/97/65/569569765.db2.gz NBRYCSYROZYBHH-UHFFFAOYSA-N 0 2 439.990 4.147 50 0 IIAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)cc1F ZINC000009129485 132305554 /nfs/dbraw/zinc/30/55/54/132305554.db2.gz WQAIMBSTFKWGLC-UHFFFAOYSA-N 0 2 438.830 4.135 50 0 IIAALN Cc1cc(=O)n2nc(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(F)cc3)[nH]c2n1 ZINC000035476768 526143100 /nfs/dbraw/zinc/14/31/00/526143100.db2.gz HVQALTXTNZUSNL-UHFFFAOYSA-N 0 2 433.487 4.010 50 0 IIAALN COc1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)c1 ZINC000033308096 526210720 /nfs/dbraw/zinc/21/07/20/526210720.db2.gz QUXORUFTWMWXOG-UHFFFAOYSA-N 0 2 449.536 4.064 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)no1 ZINC000000945488 555587949 /nfs/dbraw/zinc/58/79/49/555587949.db2.gz IVDZLLONTAASPL-UHFFFAOYSA-N 0 2 426.281 4.343 50 0 IIAALN CC(=O)Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000000997446 555599351 /nfs/dbraw/zinc/59/93/51/555599351.db2.gz VODSFGJCZHSMJU-UHFFFAOYSA-N 0 2 447.520 4.441 50 0 IIAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc4c5c(cccc53)C(=O)N4C)sc2c1 ZINC000001052737 555613548 /nfs/dbraw/zinc/61/35/48/555613548.db2.gz WCFYQPODCRHGBS-UHFFFAOYSA-N 0 2 439.518 4.239 50 0 IIAALN COC(=O)C(C)(C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000002438158 555779094 /nfs/dbraw/zinc/77/90/94/555779094.db2.gz KIDRWENGXWBOFA-DLBZAZTESA-N 0 2 431.282 4.150 50 0 IIAALN CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034763766 555905678 /nfs/dbraw/zinc/90/56/78/555905678.db2.gz GJDWADHYPVYVNV-SFHVURJKSA-N 0 2 434.540 4.103 50 0 IIAALN O=C(CCc1nnc(-c2cccc(OCc3ccccc3)c2)[nH]c1=O)NC1CCCCC1 ZINC000034764526 556582272 /nfs/dbraw/zinc/58/22/72/556582272.db2.gz NHTYSKMNWNNJDJ-UHFFFAOYSA-N 0 2 432.524 4.205 50 0 IIAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)c1 ZINC000017249850 557042503 /nfs/dbraw/zinc/04/25/03/557042503.db2.gz QQKMRLOWBYXDGG-UHFFFAOYSA-N 0 2 448.504 4.254 50 0 IIAALN COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 ZINC000017252823 557043033 /nfs/dbraw/zinc/04/30/33/557043033.db2.gz SHJFURBJQUSCEO-UHFFFAOYSA-N 0 2 434.521 4.360 50 0 IIAALN COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1 ZINC000024747828 557161782 /nfs/dbraw/zinc/16/17/82/557161782.db2.gz PDPWYSWMSWNBQV-UHFFFAOYSA-N 0 2 438.553 4.205 50 0 IIAALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000754681 557168907 /nfs/dbraw/zinc/16/89/07/557168907.db2.gz YCSQUMADCPEGTB-UHFFFAOYSA-N 0 2 447.520 4.441 50 0 IIAALN COc1ccc(OC)c([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)[C@H]2c2nncs2)c1 ZINC000011614298 557210784 /nfs/dbraw/zinc/21/07/84/557210784.db2.gz HXVRPCULRVNSNC-MJGOQNOKSA-N 0 2 434.473 4.082 50 0 IIAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000101983635 557309714 /nfs/dbraw/zinc/30/97/14/557309714.db2.gz YQZRPTQEYVZQFT-CQSZACIVSA-N 0 2 438.896 4.197 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)no1 ZINC000001904201 562925394 /nfs/dbraw/zinc/92/53/94/562925394.db2.gz JURMIMBGOLRDQR-UHFFFAOYSA-N 0 2 449.916 4.235 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000006025949 568740267 /nfs/dbraw/zinc/74/02/67/568740267.db2.gz QMWIOZXTKWOPAS-LFYBBSHMSA-N 0 2 442.928 4.200 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)cc2)no1 ZINC000006156132 568848266 /nfs/dbraw/zinc/84/82/66/568848266.db2.gz BMNGJJCCCPJFPP-CQSZACIVSA-N 0 2 449.916 4.152 50 0 IIAALN O=S(=O)(Nc1ccnc(-c2ccncc2)n1)c1ccc2cc(Br)ccc2c1 ZINC000170617346 569147203 /nfs/dbraw/zinc/14/72/03/569147203.db2.gz AMOPPJMQPYOAPD-UHFFFAOYSA-N 0 2 441.310 4.255 50 0 IIAALN COc1cccc(OC)c1C(=O)Nn1c(=O)c2ccccc2nc1-c1cccc(Cl)c1 ZINC000027528026 569263493 /nfs/dbraw/zinc/26/34/93/569263493.db2.gz AABBYGDJKJYVLH-UHFFFAOYSA-N 0 2 435.867 4.118 50 0 IIAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)Nc3ccccc3Br)cc2s1 ZINC000013348712 569313218 /nfs/dbraw/zinc/31/32/18/569313218.db2.gz OPRXARUQNZBMHX-UHFFFAOYSA-N 0 2 441.332 4.074 50 0 IIAALN O=S(=O)(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccc(Cl)s1 ZINC000096119621 569384646 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COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC ZINC000009646318 569556293 /nfs/dbraw/zinc/55/62/93/569556293.db2.gz ILCKFMUPJUTLNX-UHFFFAOYSA-N 0 2 425.915 4.459 50 0 IIAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(C(F)(F)F)cc1 ZINC000009821673 569583488 /nfs/dbraw/zinc/58/34/88/569583488.db2.gz OJYVFOGTXVVJMS-UHFFFAOYSA-N 0 2 441.456 4.144 50 0 IIAALN CCCn1c2ccccc2[nH+]c1CCc1ccccc1[N-]S(=O)(=O)c1cn(C)c(C)n1 ZINC000033275364 569587389 /nfs/dbraw/zinc/58/73/89/569587389.db2.gz DYGHYPWLCSRZKQ-UHFFFAOYSA-N 0 2 437.569 4.074 50 0 IIAALN CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)nn2)CC1 ZINC000008609777 132287835 /nfs/dbraw/zinc/28/78/35/132287835.db2.gz JHHQYZKETFQDGT-UHFFFAOYSA-N 0 2 444.507 4.459 50 0 IIAALN CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000012137052 519838392 /nfs/dbraw/zinc/83/83/92/519838392.db2.gz QDEOSWVERXZRFW-HNNXBMFYSA-N 0 2 445.566 4.473 50 0 IIAALN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)C1=O ZINC000012687570 523748324 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CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c1=O ZINC000101766590 557295856 /nfs/dbraw/zinc/29/58/56/557295856.db2.gz FGADVGNVQHISIW-IBGZPJMESA-N 0 2 437.521 4.106 50 0 IIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c(=O)[nH]c1=O ZINC000101766590 557295858 /nfs/dbraw/zinc/29/58/58/557295858.db2.gz FGADVGNVQHISIW-IBGZPJMESA-N 0 2 437.521 4.106 50 0 IIAALN Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C ZINC000001786418 562924683 /nfs/dbraw/zinc/92/46/83/562924683.db2.gz TUNMGGFLUQICPA-UHFFFAOYSA-N 0 2 445.566 4.358 50 0 IIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(C(F)(F)F)c1 ZINC000000945476 568643334 /nfs/dbraw/zinc/64/33/34/568643334.db2.gz XFXLXRSOVSDYLJ-UHFFFAOYSA-N 0 2 427.429 4.215 50 0 IIAALN O=S(=O)(Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)c1cccs1 ZINC000001390615 568785161 /nfs/dbraw/zinc/78/51/61/568785161.db2.gz PPGJKKJZLJSZJO-UHFFFAOYSA-N 0 2 442.366 4.167 50 0 IIAALN C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006156127 568848226 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0 IIAALN O=C(NCc1ccccn1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 ZINC000003051682 569439315 /nfs/dbraw/zinc/43/93/15/569439315.db2.gz GRYUOIQPYLUOEY-UHFFFAOYSA-N 0 2 436.924 4.086 50 0 IIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4cccc(C)c4)cc3[nH]c2=S)cc1 ZINC000003632265 569455399 /nfs/dbraw/zinc/45/53/99/569455399.db2.gz GQSPFEPHOFGNDV-UHFFFAOYSA-N 0 2 431.517 4.303 50 0 IIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4ccccc4OC)cc3[nH]c2=S)cc1 ZINC000003632272 569455409 /nfs/dbraw/zinc/45/54/09/569455409.db2.gz BADNHOXFXWEVTR-UHFFFAOYSA-N 0 2 447.516 4.003 50 0 IIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nccs3)nn1-c1ccc(F)cc1)C2 ZINC000031813454 569457858 /nfs/dbraw/zinc/45/78/58/569457858.db2.gz LIWCRFNKFQRHMQ-UHFFFAOYSA-N 0 2 436.468 4.309 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@@H+]([C@@H](C(=O)[O-])c2c[nH]c4c2cccc4OC)CC3)cc1 ZINC000031815033 569457914 /nfs/dbraw/zinc/45/79/14/569457914.db2.gz LWJZICHEBPDXAW-JOCHJYFZSA-N 0 2 449.532 4.493 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@H+]([C@@H](C(=O)[O-])c2c[nH]c4c2cccc4OC)CC3)cc1 ZINC000031815033 569457915 /nfs/dbraw/zinc/45/79/15/569457915.db2.gz LWJZICHEBPDXAW-JOCHJYFZSA-N 0 2 449.532 4.493 50 0 IIAALN COc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3[nH]c2=S)cc1OC ZINC000067341251 569469035 /nfs/dbraw/zinc/46/90/35/569469035.db2.gz SMDORZGRINDZIA-UHFFFAOYSA-N 0 2 447.582 4.015 50 0 IIAALN O=C(C[C@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008719491 569471418 /nfs/dbraw/zinc/47/14/18/569471418.db2.gz JHARHVILCDTAFO-OAHLLOKOSA-N 0 2 448.426 4.073 50 0 IIAALN O=C(CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008719491 569471419 /nfs/dbraw/zinc/47/14/19/569471419.db2.gz JHARHVILCDTAFO-OAHLLOKOSA-N 0 2 448.426 4.073 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000009002263 569496035 /nfs/dbraw/zinc/49/60/35/569496035.db2.gz PXYYIPDBIBQJSE-UHFFFAOYSA-N 0 2 445.518 4.082 50 0 IIAALN CCCN1c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2OCC(C)(C)C1=O ZINC000009171985 569509452 /nfs/dbraw/zinc/50/94/52/569509452.db2.gz NWPXFRWDXFYHFM-UHFFFAOYSA-N 0 2 428.963 4.364 50 0 IIAALN CCCCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccccc3nc21 ZINC000009510484 569542757 /nfs/dbraw/zinc/54/27/57/569542757.db2.gz MEAQYKQMSUDSKJ-UHFFFAOYSA-N 0 2 437.525 4.144 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2)c1ccccc1 ZINC000009546074 569546205 /nfs/dbraw/zinc/54/62/05/569546205.db2.gz UXZRMAVWADYBIJ-NHCUHLMSSA-N 0 2 449.511 4.364 50 0 IIAALN CC[N@H+](CCCNC(=O)Cc1c2cc(Cl)ccc2[nH]c1C(=O)[O-])c1cccc(C)c1 ZINC000009560568 569547134 /nfs/dbraw/zinc/54/71/34/569547134.db2.gz HTCAGGNXIWMOII-UHFFFAOYSA-N 0 2 427.932 4.403 50 0 IIAALN CC[N@@H+](CCCNC(=O)Cc1c2cc(Cl)ccc2[nH]c1C(=O)[O-])c1cccc(C)c1 ZINC000009560568 569547135 /nfs/dbraw/zinc/54/71/35/569547135.db2.gz HTCAGGNXIWMOII-UHFFFAOYSA-N 0 2 427.932 4.403 50 0 IIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)CCCC4)cc2)s1 ZINC000010381869 569581722 /nfs/dbraw/zinc/58/17/22/569581722.db2.gz CJXMADDBJKDWOH-UHFFFAOYSA-N 0 2 442.566 4.032 50 0 IIAALN CCN(CC)C1=C(c2c(C)[nH]n(-c3cccc(C)c3C)c2=O)C(=O)N(c2ccccc2)C1=O ZINC000035960790 520569442 /nfs/dbraw/zinc/56/94/42/520569442.db2.gz RFHPEWFQHNMRMA-UHFFFAOYSA-N 0 2 444.535 4.129 50 0 IIAALN COCCCn1c(=O)c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2[nH]c1=S ZINC000012552946 523496615 /nfs/dbraw/zinc/49/66/15/523496615.db2.gz JBAYTSWYICSCPV-UHFFFAOYSA-N 0 2 440.550 4.266 50 0 IIAALN O=C1OC(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)=N/C1=C\c1ccco1 ZINC000012630420 527092878 /nfs/dbraw/zinc/09/28/78/527092878.db2.gz TWUFLXHTZPTQJJ-BOPFTXTBSA-N 0 2 446.843 4.217 50 0 IIAALN CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000785135 555556054 /nfs/dbraw/zinc/55/60/54/555556054.db2.gz OJSRQAHQKYZTLC-UHFFFAOYSA-N 0 2 445.566 4.259 50 0 IIAALN CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088656 556075640 /nfs/dbraw/zinc/07/56/40/556075640.db2.gz IEEYAOZRFWPLEB-SFHVURJKSA-N 0 2 431.539 4.048 50 0 IIAALN C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000013949447 556344131 /nfs/dbraw/zinc/34/41/31/556344131.db2.gz CARMEOHGLANNCH-BETUJISGSA-N 0 2 449.019 4.154 50 0 IIAALN CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(-c3cc(Cl)ccc3Cl)o1)C2=O ZINC000014129331 556374542 /nfs/dbraw/zinc/37/45/42/556374542.db2.gz JLBSVVUPRPPQSU-UHFFFAOYSA-N 0 2 436.295 4.399 50 0 IIAALN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nc(=O)c3sccc3[nH]1)CC2 ZINC000012983808 556425994 /nfs/dbraw/zinc/42/59/94/556425994.db2.gz AJEVZIQFJXBNGC-FQEVSTJZSA-N 0 2 439.562 4.211 50 0 IIAALN COc1ccc(-c2nnc(SCc3nc(=O)c4sccc4[nH]3)n2CC(C)C)cc1 ZINC000013127654 556476399 /nfs/dbraw/zinc/47/63/99/556476399.db2.gz WHFHLCAQEVYSJC-UHFFFAOYSA-N 0 2 427.555 4.200 50 0 IIAALN CCCC[N@@H+](C)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)c(C(=O)[O-])c1 ZINC000033007129 556655747 /nfs/dbraw/zinc/65/57/47/556655747.db2.gz BHXQZITWVTYKKT-UHFFFAOYSA-N 0 2 441.347 4.184 50 0 IIAALN CCCC[N@H+](C)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)c(C(=O)[O-])c1 ZINC000033007129 556655745 /nfs/dbraw/zinc/65/57/45/556655745.db2.gz BHXQZITWVTYKKT-UHFFFAOYSA-N 0 2 441.347 4.184 50 0 IIAALN O=S(=O)(Nc1ccn(Cc2cccc3cccnc32)n1)c1cccc(OC(F)(F)F)c1 ZINC000058297599 556778408 /nfs/dbraw/zinc/77/84/08/556778408.db2.gz VYZMVIRNKPAIKA-UHFFFAOYSA-N 0 2 448.426 4.179 50 0 IIAALN COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000017206799 557038522 /nfs/dbraw/zinc/03/85/22/557038522.db2.gz NMDWQZFWVJDABV-UHFFFAOYSA-N 0 2 434.521 4.360 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2OC)cc1 ZINC000017198343 557040120 /nfs/dbraw/zinc/04/01/20/557040120.db2.gz NZCNXBSFGWWIAA-UHFFFAOYSA-N 0 2 436.493 4.191 50 0 IIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)s1 ZINC000033306491 557085351 /nfs/dbraw/zinc/08/53/51/557085351.db2.gz FXOMMWCYWLNWLA-PKNBQFBNSA-N 0 2 447.538 4.373 50 0 IIAALN CCOc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccccc4)nn3)c2C)cc1 ZINC000033307980 557087113 /nfs/dbraw/zinc/08/71/13/557087113.db2.gz DDTYXYMPVNUFQQ-UHFFFAOYSA-N 0 2 449.536 4.146 50 0 IIAALN O=C(Cc1csc(Nc2ncccn2)n1)NCc1ccc(OCc2ccccc2)cc1 ZINC000049029420 557089025 /nfs/dbraw/zinc/08/90/25/557089025.db2.gz VQDBPUGVCWFOBS-UHFFFAOYSA-N 0 2 431.521 4.115 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccccc1 ZINC000100846738 557191755 /nfs/dbraw/zinc/19/17/55/557191755.db2.gz LKNRWHSLEAQZLQ-NRFANRHFSA-N 0 2 429.505 4.135 50 0 IIAALN COc1ccc(OC)c([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)[C@@H]2c2nncs2)c1 ZINC000011614296 557210675 /nfs/dbraw/zinc/21/06/75/557210675.db2.gz HXVRPCULRVNSNC-IEBWSBKVSA-N 0 2 434.473 4.082 50 0 IIAALN Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2S(=O)(=O)C(C)C)c(Cl)cc1F ZINC000225398486 557718571 /nfs/dbraw/zinc/71/85/71/557718571.db2.gz CDBVKPRMICUOBO-UHFFFAOYSA-N 0 2 440.345 4.424 50 0 IIAALN O=S(=O)(Nc1nnc(Nc2ccccc2)o1)c1ccc(Br)cc1Cl ZINC000225695391 557765273 /nfs/dbraw/zinc/76/52/73/557765273.db2.gz SJPZAXPAUCXFIW-UHFFFAOYSA-N 0 2 429.683 4.030 50 0 IIAALN COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1 ZINC000003328290 562934316 /nfs/dbraw/zinc/93/43/16/562934316.db2.gz CHIPNWIJCYYORD-UHFFFAOYSA-N 0 2 436.411 4.166 50 0 IIAALN O=C(NC1CC1)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063478 569097677 /nfs/dbraw/zinc/09/76/77/569097677.db2.gz QHHBDNAKCAYWEF-UHFFFAOYSA-N 0 2 449.941 4.282 50 0 IIAALN CC(=O)c1ccc2nc(NS(=O)(=O)c3cc(C)ccc3Br)sc2c1 ZINC000170609202 569144560 /nfs/dbraw/zinc/14/45/60/569144560.db2.gz MZBCHIFEBXLCNN-UHFFFAOYSA-N 0 2 425.329 4.371 50 0 IIAALN Cc1cccc(Oc2ncccc2NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)c1C ZINC000170620834 569147873 /nfs/dbraw/zinc/14/78/73/569147873.db2.gz WZAHDDVPBQHRDA-UHFFFAOYSA-N 0 2 443.912 4.440 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCc3ccc(Cl)cc3)cs2)cc1 ZINC000016848661 569164455 /nfs/dbraw/zinc/16/44/55/569164455.db2.gz PDMSKZVZKDXEEW-UHFFFAOYSA-N 0 2 449.985 4.155 50 0 IIAALN O=S(=O)(Nc1c[nH]nc1-c1ccccn1)c1cc(Br)cc(C(F)(F)F)c1 ZINC000089883961 569166577 /nfs/dbraw/zinc/16/65/77/569166577.db2.gz ZFNJYLXDPNNWGF-UHFFFAOYSA-N 0 2 447.236 4.054 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(C)=O)cc2)cc1 ZINC000002410515 569300834 /nfs/dbraw/zinc/30/08/34/569300834.db2.gz YCLCYYQCVUQFHA-UHFFFAOYSA-N 0 2 448.504 4.385 50 0 IIAALN COC(=O)C[C@H](c1cccc(O)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116084 569383607 /nfs/dbraw/zinc/38/36/07/569383607.db2.gz NLNKKZJCBHXKDH-QGZVFWFLSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN COC(=O)C[C@H](c1cccc(O)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116084 569383608 /nfs/dbraw/zinc/38/36/08/569383608.db2.gz NLNKKZJCBHXKDH-QGZVFWFLSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN O=S(=O)(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc(Br)s1 ZINC000002777933 569420971 /nfs/dbraw/zinc/42/09/71/569420971.db2.gz QTCGHVDLVMPTIR-UHFFFAOYSA-N 0 2 432.752 4.210 50 0 IIAALN COc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4sccc4[nH]c3=S)cc2)cc1 ZINC000002932472 569426122 /nfs/dbraw/zinc/42/61/22/569426122.db2.gz ONTZZQQTSJTRPJ-UHFFFAOYSA-N 0 2 437.546 4.107 50 0 IIAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCCC3=CCCCC3)cc2[nH]c1=S ZINC000003051808 569439281 /nfs/dbraw/zinc/43/92/81/569439281.db2.gz XFUUWRHLRWYQGG-UHFFFAOYSA-N 0 2 449.576 4.362 50 0 IIAALN Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000003283392 569443956 /nfs/dbraw/zinc/44/39/56/569443956.db2.gz IJMZIMXYHCAUCJ-UHFFFAOYSA-N 0 2 448.504 4.254 50 0 IIAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003283473 569444025 /nfs/dbraw/zinc/44/40/25/569444025.db2.gz MVRYFSFJPMQWSQ-UHFFFAOYSA-N 0 2 448.504 4.254 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@@H+]([C@H](C(=O)[O-])c2c[nH]c4ccc(OC)cc42)CC3)cc1 ZINC000031813527 569457906 /nfs/dbraw/zinc/45/79/06/569457906.db2.gz HHMTZBBVSIZKDM-QFIPXVFZSA-N 0 2 449.532 4.493 50 0 IIAALN COc1ccc(-c2nc3c(s2)C[N@H+]([C@H](C(=O)[O-])c2c[nH]c4ccc(OC)cc42)CC3)cc1 ZINC000031813527 569457907 /nfs/dbraw/zinc/45/79/07/569457907.db2.gz HHMTZBBVSIZKDM-QFIPXVFZSA-N 0 2 449.532 4.493 50 0 IIAALN Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)coc2c1 ZINC000008845854 569478947 /nfs/dbraw/zinc/47/89/47/569478947.db2.gz STZDSKRYFZXAHI-UHFFFAOYSA-N 0 2 427.507 4.180 50 0 IIAALN C[C@@H]1Oc2c(cccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1C ZINC000009367469 569526426 /nfs/dbraw/zinc/52/64/26/569526426.db2.gz QFGQPFHUMGLFFZ-OLZOCXBDSA-N 0 2 429.523 4.081 50 0 IIAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc2[nH]ccc2c1 ZINC000013720767 569583510 /nfs/dbraw/zinc/58/35/10/569583510.db2.gz MTKZFEFBHLWOPM-UHFFFAOYSA-N 0 2 446.941 4.260 50 0 IIAALN CCCCNC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000012252461 520625992 /nfs/dbraw/zinc/62/59/92/520625992.db2.gz TZGHRKKZNWEQCT-UHFFFAOYSA-N 0 2 443.594 4.226 50 0 IIAALN CCCCNC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000012252461 520626002 /nfs/dbraw/zinc/62/60/02/520626002.db2.gz TZGHRKKZNWEQCT-UHFFFAOYSA-N 0 2 443.594 4.226 50 0 IIAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000017247083 527258352 /nfs/dbraw/zinc/25/83/52/527258352.db2.gz YSVYZZMJUNAQAV-UHFFFAOYSA-N 0 2 438.440 4.042 50 0 aggregator IIAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000020718680 527657082 /nfs/dbraw/zinc/65/70/82/527657082.db2.gz ZIIVVDVYZLZXOF-GOSISDBHSA-N 0 2 438.837 4.183 50 0 IIAALN O=C(COc1ccc(I)cc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000001064980 555617899 /nfs/dbraw/zinc/61/78/99/555617899.db2.gz ZJNGFJZGVNQRMF-UHFFFAOYSA-N 0 2 438.048 4.321 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccc(N)cc4)cc3s2)cc1 ZINC000003100201 555886646 /nfs/dbraw/zinc/88/66/46/555886646.db2.gz AXSZUBPJJGINCJ-UHFFFAOYSA-N 0 2 438.534 4.240 50 0 IIAALN CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 ZINC000003191071 555895927 /nfs/dbraw/zinc/89/59/27/555895927.db2.gz ONGSYWAHVBBQAZ-UHFFFAOYSA-N 0 2 428.297 4.394 50 0 IIAALN CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004417366 555993926 /nfs/dbraw/zinc/99/39/26/555993926.db2.gz USEOXMRMPRBGDU-GXTWGEPZSA-N 0 2 446.381 4.474 50 0 IIAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)sc2c1CCCC2 ZINC000006480559 556090745 /nfs/dbraw/zinc/09/07/45/556090745.db2.gz RRUTVPBCJQKLRP-UHFFFAOYSA-N 0 2 429.947 4.266 50 0 IIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc4ccccc43)c2C)cc1 ZINC000002761405 556135439 /nfs/dbraw/zinc/13/54/39/556135439.db2.gz CAJZDGRVBROTJN-UHFFFAOYSA-N 0 2 448.548 4.461 50 0 IIAALN O=C(c1cnc2nc(SCc3ccccc3)nn2c1)c1cc(Br)ccc1O ZINC000014017511 556356036 /nfs/dbraw/zinc/35/60/36/556356036.db2.gz ATBGZQLERCWPEU-UHFFFAOYSA-N 0 2 441.310 4.116 50 0 IIAALN Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1cccs1 ZINC000032610209 556408619 /nfs/dbraw/zinc/40/86/19/556408619.db2.gz VWYONOWXBUJIFV-UHFFFAOYSA-N 0 2 431.461 4.418 50 0 IIAALN Cc1nn(C)c(NS(=O)(=O)c2ccc(F)cc2C)c1-c1ccc(Br)cc1 ZINC000072273400 556451795 /nfs/dbraw/zinc/45/17/95/556451795.db2.gz HZXLREMKBQSBKP-UHFFFAOYSA-N 0 2 438.322 4.406 50 0 IIAALN Cc1cc(O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H](c3cccs3)C2)c(=O)o1 ZINC000013592930 556531017 /nfs/dbraw/zinc/53/10/17/556531017.db2.gz YEKIUSAAJMJEMC-KRWDZBQOSA-N 0 2 446.488 4.278 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2C)n(-c2cccc(Cl)c2)n1 ZINC000058377946 556784017 /nfs/dbraw/zinc/78/40/17/556784017.db2.gz ZIKMVJIZMHFDJX-UHFFFAOYSA-N 0 2 444.944 4.070 50 0 IIAALN CC(C)CNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CCC1 ZINC000033128561 556865688 /nfs/dbraw/zinc/86/56/88/556865688.db2.gz PSDSZLKSVLNJLK-UHFFFAOYSA-N 0 2 426.991 4.396 50 0 IIAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1 ZINC000043804402 557112208 /nfs/dbraw/zinc/11/22/08/557112208.db2.gz DPISPQRQEOWACE-UHFFFAOYSA-N 0 2 436.337 4.106 50 0 IIAALN Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(C(=O)c3ccccc3)=NN(c3ccccc3)C2=C1O ZINC000100892239 557198569 /nfs/dbraw/zinc/19/85/69/557198569.db2.gz SDQDUDLLPQLWKJ-IRLDBZIGSA-N 0 2 443.890 4.266 50 0 IIAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(O)[nH]c1=S ZINC000101494953 557288690 /nfs/dbraw/zinc/28/86/90/557288690.db2.gz HJBFIEIRAGTWHM-QGZVFWFLSA-N 0 2 439.518 4.235 50 0 IIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=S ZINC000101494953 557288695 /nfs/dbraw/zinc/28/86/95/557288695.db2.gz HJBFIEIRAGTWHM-QGZVFWFLSA-N 0 2 439.518 4.235 50 0 IIAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101495511 557289005 /nfs/dbraw/zinc/28/90/05/557289005.db2.gz KGBNHWFETNABJX-OAHLLOKOSA-N 0 2 434.949 4.153 50 0 IIAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S ZINC000101495511 557289007 /nfs/dbraw/zinc/28/90/07/557289007.db2.gz KGBNHWFETNABJX-OAHLLOKOSA-N 0 2 434.949 4.153 50 0 IIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(O)c3)C2)c1=O ZINC000101766595 557295897 /nfs/dbraw/zinc/29/58/97/557295897.db2.gz FGADVGNVQHISIW-LJQANCHMSA-N 0 2 437.521 4.106 50 0 IIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(O)c3)C2)c(=O)[nH]c1=O ZINC000101766595 557295899 /nfs/dbraw/zinc/29/58/99/557295899.db2.gz FGADVGNVQHISIW-LJQANCHMSA-N 0 2 437.521 4.106 50 0 IIAALN CCOC(=O)[C@@H](C(=O)CSc1nnc(-c2cccc(Cl)c2)o1)c1nc(C)cs1 ZINC000103034981 557416033 /nfs/dbraw/zinc/41/60/33/557416033.db2.gz JDAIOZDSEHTIDV-AWEZNQCLSA-N 0 2 437.930 4.163 50 0 IIAALN O=S(=O)(Nc1cccc(Br)c1)c1ccc(-c2nnc(C3CC3)o2)s1 ZINC000064920358 568985400 /nfs/dbraw/zinc/98/54/00/568985400.db2.gz OQPJRGQRLAIHPN-UHFFFAOYSA-N 0 2 426.317 4.239 50 0 IIAALN COc1cc(OC)cc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)c1 ZINC000065010393 569088172 /nfs/dbraw/zinc/08/81/72/569088172.db2.gz YIDHZTGHHFRSIN-UHFFFAOYSA-N 0 2 443.506 4.283 50 0 IIAALN Cc1cnn(-c2ccc(S(=O)(=O)Nc3cc(-c4ccc(Cl)cc4)ncn3)cc2F)c1 ZINC000170609111 569144637 /nfs/dbraw/zinc/14/46/37/569144637.db2.gz TXBBMKACBSIXBY-UHFFFAOYSA-N 0 2 443.891 4.231 50 0 IIAALN CC(=O)c1cccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)c1 ZINC000016848676 569164400 /nfs/dbraw/zinc/16/44/00/569164400.db2.gz GICWCQBLUPYTFV-UHFFFAOYSA-N 0 2 443.550 4.026 50 0 IIAALN O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(Br)cc1Cl ZINC000013113145 569310667 /nfs/dbraw/zinc/31/06/67/569310667.db2.gz BZDIDJOJHFYCSB-UHFFFAOYSA-N 0 2 448.129 4.137 50 0 IIAALN Cc1ccc(-n2c(O)cc(N3C(=O)SC(=Cc4ccc(Cl)cc4)C3=O)c2O)cc1 ZINC000019879568 569331608 /nfs/dbraw/zinc/33/16/08/569331608.db2.gz NEICUGHFAJPPPA-KFXAOSDLSA-N 0 2 426.881 4.017 50 0 IIAALN Cc1ccc(-c2[nH]c(-c3ccccc3)nc2S(=O)(=O)CC(=O)Nc2ccccc2)cc1 ZINC000020328844 569360859 /nfs/dbraw/zinc/36/08/59/569360859.db2.gz BLNMWUAAICOQFC-UHFFFAOYSA-N 0 2 431.517 4.465 50 0 IIAALN COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114799 569383008 /nfs/dbraw/zinc/38/30/08/569383008.db2.gz GKQQIQDTZCKJJY-QGZVFWFLSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114799 569383009 /nfs/dbraw/zinc/38/30/09/569383009.db2.gz GKQQIQDTZCKJJY-QGZVFWFLSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1 ZINC000002472493 569404419 /nfs/dbraw/zinc/40/44/19/569404419.db2.gz IAJWFABNVLHZAA-MAUKXSAKSA-N 0 2 438.343 4.215 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NC3CCCCC3)c(=O)c2cc1OCC ZINC000003010244 569435342 /nfs/dbraw/zinc/43/53/42/569435342.db2.gz JZZAHLAWHYHENS-UHFFFAOYSA-N 0 2 433.574 4.086 50 0 IIAALN COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)c1 ZINC000003631043 569455311 /nfs/dbraw/zinc/45/53/11/569455311.db2.gz GDZDRDKKTROXGL-UHFFFAOYSA-N 0 2 447.516 4.003 50 0 IIAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)cc1 ZINC000003631206 569455405 /nfs/dbraw/zinc/45/54/05/569455405.db2.gz OBKQXFXOKCEOMW-UHFFFAOYSA-N 0 2 431.517 4.189 50 0 IIAALN CCCN1c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2OCC(C)(C)C1=O ZINC000009167644 569509022 /nfs/dbraw/zinc/50/90/22/569509022.db2.gz OLLQINBVJRCEIM-UHFFFAOYSA-N 0 2 428.963 4.364 50 0 IIAALN CC(C)CCN1c2ccc(NS(=O)(=O)c3ccccc3F)cc2OCC(C)(C)C1=O ZINC000009169303 569509214 /nfs/dbraw/zinc/50/92/14/569509214.db2.gz NCZBAJRIMKMEEL-UHFFFAOYSA-N 0 2 434.533 4.424 50 0 IIAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2)c1ccccc1 ZINC000009510590 569542827 /nfs/dbraw/zinc/54/28/27/569542827.db2.gz UXZRMAVWADYBIJ-RTWAWAEBSA-N 0 2 449.511 4.364 50 0 IIAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000009646531 569556308 /nfs/dbraw/zinc/55/63/08/569556308.db2.gz TZMWTVHGYFQVLH-UHFFFAOYSA-N 0 2 439.486 4.035 50 0 IIAALN CSc1cccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)c1 ZINC000009828609 569569884 /nfs/dbraw/zinc/56/98/84/569569884.db2.gz HFSUMGUIPIPZMH-UHFFFAOYSA-N 0 2 433.580 4.155 50 0 IIAALN Cc1sc(-c2nc(-c3ccc(Cl)cc3)no2)cc1S(=O)(=O)Nc1ccccn1 ZINC000064450500 569584999 /nfs/dbraw/zinc/58/49/99/569584999.db2.gz JDAHLPCSNDAWSV-UHFFFAOYSA-N 0 2 432.914 4.623 50 0 IIAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCCc2ccccc21 ZINC000009828519 132241364 /nfs/dbraw/zinc/24/13/64/132241364.db2.gz GRINHVZDKQAZKH-UHFFFAOYSA-N 0 2 447.969 4.119 50 0 IIAALN CCC(Nc1cccc(C(F)(F)F)c1)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000009459803 132318133 /nfs/dbraw/zinc/31/81/33/132318133.db2.gz JLYSOJRCTDSVHP-WUKNDPDISA-N 0 2 433.386 4.073 50 0 IIAALN CC(C)c1ccc(-c2nc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cs2)cc1 ZINC000012872151 519833900 /nfs/dbraw/zinc/83/39/00/519833900.db2.gz YAUBOLUUONZXFY-QHCPKHFHSA-N 0 2 434.521 4.046 50 0 IIAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)NC3CCCCC3)c(=O)c2cc1OCC ZINC000020644736 520787486 /nfs/dbraw/zinc/78/74/86/520787486.db2.gz QUSKZVAFDKIYCK-UHFFFAOYSA-N 0 2 447.601 4.476 50 0 IIAALN Cc1cccc(OCc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)c1 ZINC000021702610 524766233 /nfs/dbraw/zinc/76/62/33/524766233.db2.gz RRZLIXDBIVPPHY-UHFFFAOYSA-N 0 2 427.507 4.486 50 0 IIAALN O=C(CCc1nnc(-c2cccc(OCC3CCC3)c2)[nH]c1=O)NCCCc1ccccc1 ZINC000034765801 526660684 /nfs/dbraw/zinc/66/06/84/526660684.db2.gz FPALMGCEAKWNCN-UHFFFAOYSA-N 0 2 446.551 4.105 50 0 IIAALN O=S(=O)(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1F ZINC000041154798 527250007 /nfs/dbraw/zinc/25/00/07/527250007.db2.gz AGSLUKKEOPRYNX-UHFFFAOYSA-N 0 2 425.890 4.113 50 0 IIAALN O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000996656 555598673 /nfs/dbraw/zinc/59/86/73/555598673.db2.gz WCXMAKLFSZOKSH-VGOFMYFVSA-N 0 2 448.479 4.222 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)cc1 ZINC000001059154 555615444 /nfs/dbraw/zinc/61/54/44/555615444.db2.gz JRDCGRSVUNUHIX-UHFFFAOYSA-N 0 2 448.504 4.254 50 0 IIAALN O=S(=O)(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccc(Br)cc1 ZINC000006142751 556077521 /nfs/dbraw/zinc/07/75/21/556077521.db2.gz ILBIIZTUGYVBTQ-UHFFFAOYSA-N 0 2 444.763 4.346 50 0 IIAALN O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)NCc1ccc(F)cc1 ZINC000032778451 556351461 /nfs/dbraw/zinc/35/14/61/556351461.db2.gz SWXUIDYTWPUSEF-UHFFFAOYSA-N 0 2 445.328 4.160 50 0 IIAALN CCc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)s1 ZINC000023143998 557025931 /nfs/dbraw/zinc/02/59/31/557025931.db2.gz ZSQOAALNMQIKNO-UHFFFAOYSA-N 0 2 443.525 4.258 50 0 IIAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)s1 ZINC000033306460 557085329 /nfs/dbraw/zinc/08/53/29/557085329.db2.gz RKPSYVYRBYCKKJ-QPJJXVBHSA-N 0 2 439.465 4.252 50 0 IIAALN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2sc3ccccc3c2Cl)C1=O ZINC000023947186 557126977 /nfs/dbraw/zinc/12/69/77/557126977.db2.gz OBDLPQVXNXCUJN-NRFANRHFSA-N 0 2 427.913 4.143 50 0 IIAALN O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)NCc1ccccc1F ZINC000024754768 557162963 /nfs/dbraw/zinc/16/29/63/557162963.db2.gz XYZAGNXAUVILBD-UHFFFAOYSA-N 0 2 445.328 4.160 50 0 IIAALN COc1ccc2c(c1)CCCN2C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000027063383 557256175 /nfs/dbraw/zinc/25/61/75/557256175.db2.gz GROWGBZBDSQBHD-UHFFFAOYSA-N 0 2 428.535 4.151 50 0 IIAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)CC(c1ccccc1)=N2 ZINC000101524962 557290824 /nfs/dbraw/zinc/29/08/24/557290824.db2.gz YNMWGMSPARRUCK-MRXNPFEDSA-N 0 2 436.324 4.012 50 0 IIAALN CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O)c1nc2ccccc2[nH]1 ZINC000102783812 557387859 /nfs/dbraw/zinc/38/78/59/557387859.db2.gz FXJWJXQCWZKHEK-DJJJIMSYSA-N 0 2 435.553 4.099 50 0 IIAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NC(C)(C)C)cc1 ZINC000011695898 557393562 /nfs/dbraw/zinc/39/35/62/557393562.db2.gz LBHDIEGBUXHRRI-UHFFFAOYSA-N 0 2 443.594 4.225 50 0 IIAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NC(C)(C)C)cc1 ZINC000011695898 557393564 /nfs/dbraw/zinc/39/35/64/557393564.db2.gz LBHDIEGBUXHRRI-UHFFFAOYSA-N 0 2 443.594 4.225 50 0 IIAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4O)cs3)cc2)no1 ZINC000006088854 562946153 /nfs/dbraw/zinc/94/61/53/562946153.db2.gz NHJVATOVVVMYIX-UHFFFAOYSA-N 0 2 444.494 4.062 50 0 IIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 ZINC000008604585 562956446 /nfs/dbraw/zinc/95/64/46/562956446.db2.gz PNOGBSWRICKKFJ-UHFFFAOYSA-N 0 2 444.534 4.269 50 0 IIAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3ccco3)CC(=O)O4)c2=O)cc1OC ZINC000263585464 568759086 /nfs/dbraw/zinc/75/90/86/568759086.db2.gz JAJNYFCBUPKERN-CYBMUJFWSA-N 0 2 434.400 4.217 50 0 biogenic IIAALN COC(=O)c1c(=O)c2cc(C)ccc2[nH]c1SCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000015731518 568814930 /nfs/dbraw/zinc/81/49/30/568814930.db2.gz PYBQLHUFZZTDRY-UHFFFAOYSA-N 0 2 446.912 4.016 50 0 IIAALN CCCc1ccc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@H](C(F)(F)F)[C@@H]2C)cc1 ZINC000089960465 569168932 /nfs/dbraw/zinc/16/89/32/569168932.db2.gz HXPYATNKZYVCTA-LRDDRELGSA-N 0 2 443.447 4.111 50 0 IIAALN Cc1ccc(C)c(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1 ZINC000017026359 569171081 /nfs/dbraw/zinc/17/10/81/569171081.db2.gz CPPGMOLTMUZUER-UHFFFAOYSA-N 0 2 435.958 4.395 50 0 IIAALN CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3c4nsnc4ccc3C)cc2c1C ZINC000001060592 569176604 /nfs/dbraw/zinc/17/66/04/569176604.db2.gz AWCQADLKSFCBAK-UHFFFAOYSA-N 0 2 431.495 4.032 50 0 IIAALN CC1=NN(c2nnc3c4cc(Br)ccc4n(C)c3n2)C(=O)C1Cc1ccccc1 ZINC000002344788 569275522 /nfs/dbraw/zinc/27/55/22/569275522.db2.gz VNCUXUMHJGHWFD-UHFFFAOYSA-N 0 2 449.312 4.070 50 0 IIAALN CCOC(=O)c1cc(C(F)(F)F)sc1NS(=O)(=O)Cc1ccccc1COC ZINC000328594033 569317451 /nfs/dbraw/zinc/31/74/51/569317451.db2.gz JSYCEUQDBNSSFF-UHFFFAOYSA-N 0 2 437.461 4.032 50 0 IIAALN Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Br ZINC000002731265 569419341 /nfs/dbraw/zinc/41/93/41/569419341.db2.gz QLBDTWMLMGMPNP-UHFFFAOYSA-N 0 2 444.362 4.151 50 0 IIAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)c(Cl)c1)N1C[C@H](C)O[C@@H](C)C1)S2 ZINC000227779773 569443445 /nfs/dbraw/zinc/44/34/45/569443445.db2.gz FLWIYWUOZRZPMI-YHAQOWFVSA-N 0 2 427.357 4.310 50 0 IIAALN CCOc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)cc1 ZINC000003630451 569455286 /nfs/dbraw/zinc/45/52/86/569455286.db2.gz YOSJQNXJKCHMJV-UHFFFAOYSA-N 0 2 431.517 4.385 50 0 IIAALN COc1ccccc1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000003631231 569455351 /nfs/dbraw/zinc/45/53/51/569455351.db2.gz OGXIPUVELRHUDY-UHFFFAOYSA-N 0 2 445.544 4.240 50 0 biogenic IIAALN COC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CC[C@@H](C)C2 ZINC000003991754 569457476 /nfs/dbraw/zinc/45/74/76/569457476.db2.gz YZRCRMWFSWYJIJ-SNVBAGLBSA-N 0 2 444.372 4.223 50 0 IIAALN CC(C)c1ccc([C@@H](NC(=O)Cc2csc(NS(C)(=O)=O)n2)c2cccs2)cc1 ZINC000040047327 569483739 /nfs/dbraw/zinc/48/37/39/569483739.db2.gz KWQPRIVKNWBUSZ-LJQANCHMSA-N 0 2 449.623 4.148 50 0 IIAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccn1)c1cccc(Cl)c1 ZINC000009015919 569496771 /nfs/dbraw/zinc/49/67/71/569496771.db2.gz ITNIUNGTVZDUPG-UHFFFAOYSA-N 0 2 425.901 4.091 50 0 IIAALN CC(C)CN1c2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2OCC(C)(C)C1=O ZINC000009168256 569509076 /nfs/dbraw/zinc/50/90/76/569509076.db2.gz YGCQUQOIGVPVDE-UHFFFAOYSA-N 0 2 438.496 4.173 50 0 IIAALN CC(NCc1ccccc1Cl)=C1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O ZINC000001407476 533417283 /nfs/dbraw/zinc/41/72/83/533417283.db2.gz SIEVTHGHBGMTQH-LFIBNONCSA-N 0 2 437.805 4.005 50 0 IIAALN O=C(c1cccs1)N1CCCc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc21 ZINC000008608644 132287600 /nfs/dbraw/zinc/28/76/00/132287600.db2.gz KVEOAEOVNVTQJM-UHFFFAOYSA-N 0 2 434.489 4.420 50 0 IIAALN CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1 ZINC000012605353 519678129 /nfs/dbraw/zinc/67/81/29/519678129.db2.gz OIYZBUALOVQNDM-UHFFFAOYSA-N 0 2 443.575 4.462 50 0 IIAALN CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000012137053 519838286 /nfs/dbraw/zinc/83/82/86/519838286.db2.gz QDEOSWVERXZRFW-OAHLLOKOSA-N 0 2 445.566 4.473 50 0 IIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000021882735 521204870 /nfs/dbraw/zinc/20/48/70/521204870.db2.gz PCLJJVSXLJLYSO-CQSZACIVSA-N 0 2 437.525 4.020 50 0 IIAALN COc1cc(NC(=O)c2ccccc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000021353397 522729165 /nfs/dbraw/zinc/72/91/65/522729165.db2.gz JYEKXTXZASGOKV-UHFFFAOYSA-N 0 2 439.518 4.358 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(Cl)cc2)ccc1F ZINC000012552310 524640952 /nfs/dbraw/zinc/64/09/52/524640952.db2.gz SRNAGOQARYKQKD-UHFFFAOYSA-N 0 2 448.903 4.219 50 0 IIAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1 ZINC000033116466 526556251 /nfs/dbraw/zinc/55/62/51/526556251.db2.gz RZOVMOVZJJPQJX-UHFFFAOYSA-N 0 2 434.543 4.221 50 0 IIAALN O=C(Nc1ccc(OC(F)(F)F)cc1)c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000012628058 527240314 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CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc(C)c1CC ZINC000000668515 557114358 /nfs/dbraw/zinc/11/43/58/557114358.db2.gz WJJYAHZGSVCJJM-UHFFFAOYSA-N 0 2 432.361 4.359 50 0 IIAALN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1nc(=O)c3sccc3[nH]1)CC2 ZINC000023956709 557128097 /nfs/dbraw/zinc/12/80/97/557128097.db2.gz PKALLSHWMQQRAP-JOCHJYFZSA-N 0 2 433.533 4.150 50 0 IIAALN COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2cc(C)cnc21 ZINC000024264414 557142425 /nfs/dbraw/zinc/14/24/25/557142425.db2.gz GCVDBQBOFISFBD-UHFFFAOYSA-N 0 2 440.443 4.388 50 0 IIAALN CCOc1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000011635162 557231327 /nfs/dbraw/zinc/23/13/27/557231327.db2.gz KUDJASFVZHNOCI-UHFFFAOYSA-N 0 2 435.137 4.411 50 0 IIAALN CC(C)(C)OC(=O)NCCOc1cccc(NS(=O)(=O)c2cccc(Cl)c2F)c1 ZINC000072271987 557267200 /nfs/dbraw/zinc/26/72/00/557267200.db2.gz BOALXHJEGOCECY-UHFFFAOYSA-N 0 2 444.912 4.183 50 0 IIAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)N1CCc2ccccc2C1 ZINC000101831242 557300425 /nfs/dbraw/zinc/30/04/25/557300425.db2.gz FHEJTZVTYKRZMI-UHFFFAOYSA-N 0 2 444.560 4.446 50 0 IIAALN COc1ccc(OC)c([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)[C@@H]2c2nncs2)c1 ZINC000102484999 557331173 /nfs/dbraw/zinc/33/11/73/557331173.db2.gz HXVRPCULRVNSNC-PKOBYXMFSA-N 0 2 434.473 4.082 50 0 IIAALN O=C(c1csc(S(=O)(=O)Nc2cccc(-c3ccno3)c2)c1)N1CCCCCC1 ZINC000045961809 557555349 /nfs/dbraw/zinc/55/53/49/557555349.db2.gz LOPCMGGCJONEQH-UHFFFAOYSA-N 0 2 431.539 4.220 50 0 IIAALN CC(C)S(=O)(=O)c1c(Cl)cccc1NS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000225398305 557718378 /nfs/dbraw/zinc/71/83/78/557718378.db2.gz VBXDPEZARCTTEP-UHFFFAOYSA-N 0 2 426.318 4.115 50 0 IIAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(N(C)C)cc1 ZINC000008605042 562956555 /nfs/dbraw/zinc/95/65/55/562956555.db2.gz DEFSLMYLQVTTGP-UHFFFAOYSA-N 0 2 430.551 4.459 50 0 aggregator IIAALN CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C(F)(F)F)c1 ZINC000000987842 568649069 /nfs/dbraw/zinc/64/90/69/568649069.db2.gz JIDGUNHJPYEHKO-UHFFFAOYSA-N 0 2 433.477 4.038 50 0 IIAALN CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccccc4F)cc3)nn2)CC1 ZINC000015882203 568856846 /nfs/dbraw/zinc/85/68/46/568856846.db2.gz IHDXUHKGSVFSPH-UHFFFAOYSA-N 0 2 426.517 4.320 50 0 IIAALN CC(C)c1ccc(N2CC(=O)C(C(=O)N(C)C3CCN(C(=O)OC(C)(C)C)CC3)=N2)cc1 ZINC000078994860 569321633 /nfs/dbraw/zinc/32/16/33/569321633.db2.gz GNEMCYPZBARSIA-UHFFFAOYSA-N 0 2 442.560 4.173 50 0 IIAALN C[C@H](c1ccccc1Cl)N(C)C(=O)Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1 ZINC000079015068 569321992 /nfs/dbraw/zinc/32/19/92/569321992.db2.gz KRTOLAWAUMLBIB-CYBMUJFWSA-N 0 2 433.921 4.089 50 0 IIAALN COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116083 569383617 /nfs/dbraw/zinc/38/36/17/569383617.db2.gz NLNKKZJCBHXKDH-KRWDZBQOSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN COC(=O)C[C@@H](c1cccc(O)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116083 569383618 /nfs/dbraw/zinc/38/36/18/569383618.db2.gz NLNKKZJCBHXKDH-KRWDZBQOSA-N 0 2 432.428 4.272 50 0 biogenic IIAALN CCOc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2ccc(Cl)cc2s1 ZINC000028248364 569409424 /nfs/dbraw/zinc/40/94/24/569409424.db2.gz UPWMEWOLRGDFIN-UHFFFAOYSA-N 0 2 425.919 4.108 50 0 IIAALN Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1C(=O)NCCc1ccc(Cl)cc1 ZINC000008978952 569492991 /nfs/dbraw/zinc/49/29/91/569492991.db2.gz INQZULSWRXJBSJ-UHFFFAOYSA-N 0 2 449.985 4.187 50 0 IIAALN COC(=O)c1c(=O)c2ccc(Cl)cc2[nH]c1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000009300216 569520579 /nfs/dbraw/zinc/52/05/79/569520579.db2.gz IDECTZBQRWWCJK-UHFFFAOYSA-N 0 2 430.913 4.316 50 0 IIAALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCCCCC1 ZINC000009662888 569557224 /nfs/dbraw/zinc/55/72/24/569557224.db2.gz MRUBILRZQFNNGZ-UHFFFAOYSA-N 0 2 449.019 4.075 50 0 IIAALN COCCCn1c(=O)c2ccc(C(=O)Nc3cc(C(C)(C)C)ccc3O)cc2[nH]c1=S ZINC000012554544 523496761 /nfs/dbraw/zinc/49/67/61/523496761.db2.gz SFEWWCWSJFTOQX-UHFFFAOYSA-N 0 2 441.553 4.351 50 0 IIAALN CC[C@H](C)NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112509 523975763 /nfs/dbraw/zinc/97/57/63/523975763.db2.gz XJBAXKOYWFFOOC-INIZCTEOSA-N 0 2 443.594 4.225 50 0 IIAALN CC[C@H](C)NC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112509 523975768 /nfs/dbraw/zinc/97/57/68/523975768.db2.gz XJBAXKOYWFFOOC-INIZCTEOSA-N 0 2 443.594 4.225 50 0 IIAALN Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1C(C)C ZINC000000946944 555588163 /nfs/dbraw/zinc/58/81/63/555588163.db2.gz IHOQGMOCOHJVRV-UHFFFAOYSA-N 0 2 445.566 4.393 50 0 IIAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1OC ZINC000001156331 555658985 /nfs/dbraw/zinc/65/89/85/555658985.db2.gz LKFLSHGITZKJMY-UHFFFAOYSA-N 0 2 436.493 4.191 50 0 IIAALN CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002668299 555796872 /nfs/dbraw/zinc/79/68/72/555796872.db2.gz XPWROSDGRUUWAY-UHFFFAOYSA-N 0 2 431.539 4.375 50 0 IIAALN O=S(=O)(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Br)s1 ZINC000002804423 556143095 /nfs/dbraw/zinc/14/30/95/556143095.db2.gz PVIMFSZPIYCISG-UHFFFAOYSA-N 0 2 432.752 4.210 50 0 IIAALN C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000013949445 556344169 /nfs/dbraw/zinc/34/41/69/556344169.db2.gz CARMEOHGLANNCH-CHWSQXEVSA-N 0 2 449.019 4.154 50 0 IIAALN COC(=O)c1cc(S(=O)(=O)Nc2cccc3ccccc32)c(F)cc1Br ZINC000072285719 556476537 /nfs/dbraw/zinc/47/65/37/556476537.db2.gz JHAYOZNXVSLCRI-UHFFFAOYSA-N 0 2 438.274 4.329 50 0 IIAALN O=C(Nc1nccs1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000016641589 556619832 /nfs/dbraw/zinc/61/98/32/556619832.db2.gz JXUWGPYRXLIMQY-UHFFFAOYSA-N 0 2 444.357 4.020 50 0 IIAALN O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)Nc2nccs2)c1 ZINC000072313747 556694107 /nfs/dbraw/zinc/69/41/07/556694107.db2.gz CBXITTXXOSLTRH-UHFFFAOYSA-N 0 2 442.349 4.432 50 0 IIAALN Cc1cccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3cccs3)nc12 ZINC000033026303 556703304 /nfs/dbraw/zinc/70/33/04/556703304.db2.gz LQAVVMSFNDGTBJ-UHFFFAOYSA-N 0 2 443.575 4.158 50 0 IIAALN COc1ccc(C(=O)NC(Nc2ccc(Cl)cn2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000019944250 556954210 /nfs/dbraw/zinc/95/42/10/556954210.db2.gz ZRXQUEXWWDDAMP-UHFFFAOYSA-N 0 2 427.732 4.406 50 0 IIAALN COc1ccc(C(=O)NC([N-]c2ccc(Cl)c[nH+]2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000019944250 556954214 /nfs/dbraw/zinc/95/42/14/556954214.db2.gz ZRXQUEXWWDDAMP-UHFFFAOYSA-N 0 2 427.732 4.406 50 0 IIAALN Cc1nn(-c2ccc(-c3ccc(C)cc3)nn2)c(C)c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000033308109 557087873 /nfs/dbraw/zinc/08/78/73/557087873.db2.gz JJAUAJAZRJDGJL-UHFFFAOYSA-N 0 2 437.500 4.194 50 0 IIAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2)CC(c2ccccc2)=N3)cc1 ZINC000100634341 557266990 /nfs/dbraw/zinc/26/69/90/557266990.db2.gz FPCLLDZYBDMZBB-QFIPXVFZSA-N 0 2 443.532 4.443 50 0 IIAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000101444098 557292833 /nfs/dbraw/zinc/29/28/33/557292833.db2.gz GMPPCXXEGBMZGJ-CQSZACIVSA-N 0 2 438.896 4.197 50 0 IIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c1=O ZINC000101766575 557295843 /nfs/dbraw/zinc/29/58/43/557295843.db2.gz KSXBDTZOJXGYIV-IBGZPJMESA-N 0 2 437.521 4.106 50 0 IIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c(=O)[nH]c1=O ZINC000101766575 557295844 /nfs/dbraw/zinc/29/58/44/557295844.db2.gz KSXBDTZOJXGYIV-IBGZPJMESA-N 0 2 437.521 4.106 50 0 IIAALN COc1ccc(Cc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1 ZINC000033122897 557324715 /nfs/dbraw/zinc/32/47/15/557324715.db2.gz ZZCXPWUMPBZJAN-UHFFFAOYSA-N 0 2 427.507 4.198 50 0 IIAALN CCOC(=O)[C@@H](C(=O)CSc1nc2ccccc2n1C(F)F)c1nc(C)cs1 ZINC000102905648 557411721 /nfs/dbraw/zinc/41/17/21/557411721.db2.gz WVFNOWQHMFIHKX-AWEZNQCLSA-N 0 2 425.482 4.204 50 0 IIAALN COc1ccc(S(=O)(=O)Nc2cnc(Br)cc2C)c(Cl)c1Cl ZINC000084114892 568793611 /nfs/dbraw/zinc/79/36/11/568793611.db2.gz VTYWCUQAZIDOGW-UHFFFAOYSA-N 0 2 426.119 4.269 50 0 IIAALN CCC(=O)Nc1nc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1 ZINC000015870042 568851522 /nfs/dbraw/zinc/85/15/22/568851522.db2.gz DALLEBUUOSFXAR-UHFFFAOYSA-N 0 2 425.919 4.108 50 0 IIAALN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccccc1Cl ZINC000016096994 568870293 /nfs/dbraw/zinc/87/02/93/568870293.db2.gz LXXRETZAPSIPKN-UHFFFAOYSA-N 0 2 430.869 4.122 50 0 IIAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)o2)ccc1OC ZINC000064988085 569082793 /nfs/dbraw/zinc/08/27/93/569082793.db2.gz SHEAJVIFOONVOC-UHFFFAOYSA-N 0 2 437.477 4.222 50 0 IIAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)cc1 ZINC000065098027 569104465 /nfs/dbraw/zinc/10/44/65/569104465.db2.gz ADNCDKUZRRAUSX-UHFFFAOYSA-N 0 2 431.470 4.414 50 0 IIAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)c(Cl)c1)N1C[C@@H](C)O[C@@H](C)C1)S2 ZINC000017144183 569174615 /nfs/dbraw/zinc/17/46/15/569174615.db2.gz FLWIYWUOZRZPMI-WMFXKJRFSA-N 0 2 427.357 4.310 50 0 IIAALN CC[C@H](C)NC(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(OC)c1 ZINC000013349611 569313163 /nfs/dbraw/zinc/31/31/63/569313163.db2.gz QZKHVIGHUMGWBO-LBPRGKRZSA-N 0 2 434.543 4.026 50 0 IIAALN COCCc1ccc(S(=O)(=O)Nc2ncnc3scc(-c4ccccc4)c32)cc1 ZINC000328593922 569317443 /nfs/dbraw/zinc/31/74/43/569317443.db2.gz AAHNENZTTTZOSU-UHFFFAOYSA-N 0 2 425.535 4.348 50 0 IIAALN O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1)c2=O ZINC000003630446 569455288 /nfs/dbraw/zinc/45/52/88/569455288.db2.gz ZCSNFWWEKNYFHS-UHFFFAOYSA-N 0 2 427.529 4.475 50 0 IIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)s1 ZINC000003832741 569456591 /nfs/dbraw/zinc/45/65/91/569456591.db2.gz AWOSYOGXBBMRNB-UHFFFAOYSA-N 0 2 446.598 4.056 50 0 IIAALN CC(C)c1ccc([C@H](NC(=O)Cc2csc(NS(C)(=O)=O)n2)c2cccs2)cc1 ZINC000040047325 569483726 /nfs/dbraw/zinc/48/37/26/569483726.db2.gz KWQPRIVKNWBUSZ-IBGZPJMESA-N 0 2 449.623 4.148 50 0 IIAALN O=C(c1cc(-c2nc3ccccc3c(=O)[nH]2)n(C[C@@H]2CCCO2)c1)c1cc(Cl)ccc1O ZINC000009645010 569556100 /nfs/dbraw/zinc/55/61/00/569556100.db2.gz AZTLCROGTDJPLC-INIZCTEOSA-N 0 2 449.894 4.161 50 0 IIAALN Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009707428 569561553 /nfs/dbraw/zinc/56/15/53/569561553.db2.gz FCIBVSSSDDOXBG-UHFFFAOYSA-N 0 2 431.926 4.210 50 0 IIAALN O=c1nc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)[nH]c2ccsc21 ZINC000009874563 569572544 /nfs/dbraw/zinc/57/25/44/569572544.db2.gz MBGZTYKFBHBXHP-UHFFFAOYSA-N 0 2 444.973 4.111 50 0 IIAALN Cc1sc(-c2nc(-c3ccc(Cl)cc3)no2)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000046141325 569585002 /nfs/dbraw/zinc/58/50/02/569585002.db2.gz QOMWWQJOQRKIFL-UHFFFAOYSA-N 0 2 446.941 4.931 50 0 IIAALN CCCn1c(CCc2ccccc2NS(=O)(=O)c2c(C)n[nH]c2C)nc2ccccc21 ZINC000033275368 569587391 /nfs/dbraw/zinc/58/73/91/569587391.db2.gz RYGIXESYEPAGTI-UHFFFAOYSA-N 0 2 437.569 4.372 50 0 IIAALN