smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1cc2ccccc2o1 ZINC000005444883 209232073 /nfs/dbraw/zinc/23/20/73/209232073.db2.gz SEBBOOHXXUKQDX-UHFFFAOYSA-N 0 2 378.380 4.651 40 0 GJABLN O=c1cc(COc2ccc(Cl)cc2Cl)[nH]n1-c1nc2ccccc2o1 ZINC000014607856 211706639 /nfs/dbraw/zinc/70/66/39/211706639.db2.gz YFSLBCOBCCAESA-UHFFFAOYSA-N 0 2 376.199 4.605 40 0 GJABLN COc1ccc2c(c1)Cc1sc(NC(=O)c3cc(Cl)ccc3OC)nc1-2 ZINC000409054807 533273754 /nfs/dbraw/zinc/27/37/54/533273754.db2.gz VLRGKACFHIXKPS-UHFFFAOYSA-N 0 2 386.860 4.637 40 0 GJABLN CCCCCOC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 ZINC000016892488 570934429 /nfs/dbraw/zinc/93/44/29/570934429.db2.gz WVOOEVVZLKVLPD-VZCXRCSSSA-N 0 2 378.424 4.657 40 0 GJABLN CCCCOc1c(C)cc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C ZINC000027823121 210518206 /nfs/dbraw/zinc/51/82/06/210518206.db2.gz VWJOIUIMWLJFRH-UHFFFAOYSA-N 0 2 382.913 4.640 40 0 GJABLN C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000222583559 570415508 /nfs/dbraw/zinc/41/55/08/570415508.db2.gz IIDLYSWGSXLJGU-NKZPBKNFSA-N 0 2 380.300 4.683 40 0 GJABLN Cc1cc(C)n(-c2ncc(-c3c(O)c(Cl)c(Cl)c(O)c3Cl)s2)n1 ZINC000033352977 570525916 /nfs/dbraw/zinc/52/59/16/570525916.db2.gz UFNMSEONVDLWEC-UHFFFAOYSA-N 0 2 390.679 4.984 40 0 GJABLN Cc1nn(-c2cccc(Cl)c2C)c2c1[C@H](C(=O)c1cccs1)CC(=O)N2 ZINC000013996989 570869471 /nfs/dbraw/zinc/86/94/71/570869471.db2.gz RCFLAHVMDLMFCK-GFCCVEGCSA-N 0 2 385.876 4.513 40 0 GJABLN C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000222583622 211805431 /nfs/dbraw/zinc/80/54/31/211805431.db2.gz IIDLYSWGSXLJGU-LNHVQRHZSA-N 0 2 380.300 4.683 40 0 GJABLN Cc1cc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(C)c1 ZINC000222764285 570424659 /nfs/dbraw/zinc/42/46/59/570424659.db2.gz IGCSGDRILUXOQS-UHFFFAOYSA-N 0 2 393.921 4.585 40 0 GJABLN Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1 ZINC000006233575 570472912 /nfs/dbraw/zinc/47/29/12/570472912.db2.gz PWLDDBISQQKNEU-UHFFFAOYSA-N 0 2 389.691 4.788 40 0 GJABLN CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccc(C)n1 ZINC000027824531 570741504 /nfs/dbraw/zinc/74/15/04/570741504.db2.gz PGIKSNPJKLTUDW-UHFFFAOYSA-N 0 2 382.913 4.722 40 0 GJABLN CCOc1ccccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000014256139 570904672 /nfs/dbraw/zinc/90/46/72/570904672.db2.gz CONFLFQSPINXNB-UHFFFAOYSA-N 0 2 380.680 4.846 40 0 GJABLN Cc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2)N(c2ccc(O)cc2)C3=O)cc1 ZINC000078547166 211146820 /nfs/dbraw/zinc/14/68/20/211146820.db2.gz AEPWKCPPMQLIPX-QHCPKHFHSA-N 0 2 381.435 4.841 40 0 GJABLN O=C(NC(=S)Nc1ccccc1S)c1cccc(OCc2ccccc2)c1 ZINC000408617653 570369792 /nfs/dbraw/zinc/36/97/92/570369792.db2.gz AVPBJWALPWIQAB-UHFFFAOYSA-N 0 2 394.521 4.681 40 0 GJABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 ZINC000242943253 570986071 /nfs/dbraw/zinc/98/60/71/570986071.db2.gz HCSUCMMQFVTCPD-UHFFFAOYSA-N 0 2 389.860 4.942 40 0 GJABLN O=C(NC(=S)Nc1ccccc1S)c1ccc(OCc2ccccc2)cc1 ZINC000408621599 570371435 /nfs/dbraw/zinc/37/14/35/570371435.db2.gz MZMGBCPHIAQDMR-UHFFFAOYSA-N 0 2 394.521 4.681 40 0 GJABLN COc1ccccc1N1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409057008 534131559 /nfs/dbraw/zinc/13/15/59/534131559.db2.gz GCVUZVMALOIIEQ-ZSOIEALJSA-N 0 2 396.251 4.949 40 0 GJABLN CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000005977168 570463481 /nfs/dbraw/zinc/46/34/81/570463481.db2.gz JBINVWBNJXPGQG-UHFFFAOYSA-N 0 2 399.299 4.613 40 0 GJABLN O=c1[nH]c(Nc2ccc(Nc3ccccc3)cc2)nnc1Cc1ccc(F)cc1 ZINC000016777475 570909796 /nfs/dbraw/zinc/90/97/96/570909796.db2.gz JPXKAXKNELYUQK-UHFFFAOYSA-N 0 2 387.418 4.794 40 0 GJABLN O=c1[nH]c(Nc2ccccc2C(F)(F)F)nnc1Cc1ccc(Cl)cc1 ZINC000004225137 204033373 /nfs/dbraw/zinc/03/33/73/204033373.db2.gz DYOYFKZRDXDXLE-UHFFFAOYSA-N 0 2 380.757 4.584 40 0 GJABLN CC(C)c1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000005977304 570463447 /nfs/dbraw/zinc/46/34/47/570463447.db2.gz LCYIGDWHMDIJLE-UHFFFAOYSA-N 0 2 383.300 4.949 40 0 GJABLN Cn1c2ccccc2c(O)c(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)c1=O ZINC000100362375 211387119 /nfs/dbraw/zinc/38/71/19/211387119.db2.gz QEEVPJYAMVRFMJ-JOCHJYFZSA-N 0 2 395.462 4.600 40 0 GJABLN Cc1nn(-c2cccc(Cl)c2C)c2c1[C@@H](C(=O)c1cccs1)CC(=O)N2 ZINC000013996992 570869406 /nfs/dbraw/zinc/86/94/06/570869406.db2.gz RCFLAHVMDLMFCK-LBPRGKRZSA-N 0 2 385.876 4.513 40 0 GJABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@H](c2ccccc2)CC3=O)nc2ccccc12 ZINC000020634839 210353195 /nfs/dbraw/zinc/35/31/95/210353195.db2.gz GTOYKCXTQAKIHM-KRWDZBQOSA-N 0 2 395.466 4.693 40 0 GJABLN Cc1nc(Nc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(C)n2)sc1C ZINC000013610760 570762493 /nfs/dbraw/zinc/76/24/93/570762493.db2.gz WNVRKFRXIBKYAG-UHFFFAOYSA-N 0 2 381.505 4.780 40 0 GJABLN CCOc1ccc(NC(=O)c2c(C)nc(Nc3nc(C)c(C)s3)nc2C)cc1 ZINC000013610754 570762536 /nfs/dbraw/zinc/76/25/36/570762536.db2.gz HUIVYMUGYXHRBK-UHFFFAOYSA-N 0 2 397.504 4.561 40 0 GJABLN CCOc1ccccc1NC(=O)c1c(C)nc(Nc2nc(C)c(C)s2)nc1C ZINC000014607524 570893184 /nfs/dbraw/zinc/89/31/84/570893184.db2.gz ALYKZJPLHBUFQN-UHFFFAOYSA-N 0 2 397.504 4.561 40 0 GJABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2ccccc2c1 ZINC000006252932 204172924 /nfs/dbraw/zinc/17/29/24/204172924.db2.gz IEJQIHPJCSHQLP-UHFFFAOYSA-N 0 2 391.279 4.979 40 0 GJABLN Cc1nc(Nc2nc(C)c(C(=O)Nc3ccccc3Cl)c(C)n2)sc1C ZINC000014607522 221313320 /nfs/dbraw/zinc/31/33/20/221313320.db2.gz CFZQNBJKNFXQIX-UHFFFAOYSA-N 0 2 387.896 4.816 40 0 GJABLN CCCc1cc2c(cc1O)oc(C(F)(F)F)c(-c1ccc3c(c1)OCO3)c2=O ZINC000003121509 570669507 /nfs/dbraw/zinc/66/95/07/570669507.db2.gz ITCSCNNRBFTVCQ-UHFFFAOYSA-N 0 2 392.329 4.866 40 0 GJABLN C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000260763066 570703878 /nfs/dbraw/zinc/70/38/78/570703878.db2.gz IIDLYSWGSXLJGU-DFKRKDTASA-N 0 2 380.300 4.683 40 0 GJABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@@H](c2ccccc2)CC3=O)nc2ccccc12 ZINC000020634836 210353523 /nfs/dbraw/zinc/35/35/23/210353523.db2.gz GTOYKCXTQAKIHM-QGZVFWFLSA-N 0 2 395.466 4.693 40 0 GJABLN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1SC ZINC000223437911 570466139 /nfs/dbraw/zinc/46/61/39/570466139.db2.gz ZURIHSZLDMPNST-UHFFFAOYSA-N 0 2 378.302 4.525 40 0 GJABLN COc1ccc(O[C@@H](NC(=O)C(Cl)(Cl)Cl)c2cccc(C)c2)cc1 ZINC000000823850 570485018 /nfs/dbraw/zinc/48/50/18/570485018.db2.gz MITPJGOCBINAJM-OAHLLOKOSA-N 0 2 388.678 4.568 40 0 GJABLN C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000222583752 570415360 /nfs/dbraw/zinc/41/53/60/570415360.db2.gz IIDLYSWGSXLJGU-AMFBXLIHSA-N 0 2 380.300 4.683 40 0 GJABLN S=C(Nc1ccc(I)cc1)SCc1ccco1 ZINC000006513045 570482248 /nfs/dbraw/zinc/48/22/48/570482248.db2.gz XURNHPWJUCCBEP-UHFFFAOYSA-N 0 2 375.256 4.514 40 0 GJABLN C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000222583688 211805340 /nfs/dbraw/zinc/80/53/40/211805340.db2.gz IIDLYSWGSXLJGU-ZWZTZDBGSA-N 0 2 380.300 4.683 40 0 GJABLN Cc1ccc(Nc2nn3c(c2NC(=O)c2ccc(C)cc2)N=C(C)CC3=O)cc1 ZINC000035671235 570421297 /nfs/dbraw/zinc/42/12/97/570421297.db2.gz DVIVHWBRNHGYPR-UHFFFAOYSA-N 0 2 387.443 4.632 40 0 GJABLN Cc1ccc(Nc2[nH]n3c(nc(C)cc3=O)c2NC(=O)c2ccc(C)cc2)cc1 ZINC000035671235 570421299 /nfs/dbraw/zinc/42/12/99/570421299.db2.gz DVIVHWBRNHGYPR-UHFFFAOYSA-N 0 2 387.443 4.632 40 0 GJABLN Oc1c(I)cc(Cl)cc1-c1nc2ccccc2s1 ZINC000409192036 231177660 /nfs/dbraw/zinc/17/76/60/231177660.db2.gz SYDWTWPCSJOGCU-UHFFFAOYSA-N 0 2 387.629 4.927 40 0 GJABLN O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccc3c(c2)OCO3)N1c1ccccc1 ZINC000000860755 206211164 /nfs/dbraw/zinc/21/11/64/206211164.db2.gz BVYIYNXVXUZVEO-HSZRJFAPSA-N 0 2 395.418 4.555 40 0 GJABLN Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccccc2)c1-c1ccccc1 ZINC000020636412 210353642 /nfs/dbraw/zinc/35/36/42/210353642.db2.gz NWJPFGMBSABZFI-UHFFFAOYSA-N 0 2 389.480 4.649 40 0 GJABLN O=C(Nc1ccccc1F)c1ccc(OC(=S)Nc2ccc(F)cc2)cc1 ZINC000001439229 209328026 /nfs/dbraw/zinc/32/80/26/209328026.db2.gz AOWDGWZJSGPCBR-UHFFFAOYSA-N 0 2 384.407 4.993 40 0 GJABLN COc1ccc(C(=O)[C@H](Cc2ccc(Cl)nc2)C(=O)c2ccccc2)cc1 ZINC000408731788 533354864 /nfs/dbraw/zinc/35/48/64/533354864.db2.gz NAIKSBNMOSOVPC-LJQANCHMSA-N 0 2 379.843 4.668 40 0 GJABLN CCn1c2ccccc2c2cc(NS(=O)(=O)c3cc(F)ccc3OC)ccc21 ZINC000223693965 570479290 /nfs/dbraw/zinc/47/92/90/570479290.db2.gz MFBHNDZVMNXQRM-UHFFFAOYSA-N 0 2 398.459 4.763 40 0 GJABLN O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1Cl ZINC000072414272 222257255 /nfs/dbraw/zinc/25/72/55/222257255.db2.gz DWUFOJQZQUEQPG-UHFFFAOYSA-N 0 2 387.675 4.996 40 0 GJABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000408557449 528474257 /nfs/dbraw/zinc/47/42/57/528474257.db2.gz MVFBLCTZDRGOCQ-UHFFFAOYSA-N 0 2 380.680 4.846 40 0 GJABLN O=C(C=C(O)c1ccc(F)cc1)CCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000103010926 570293731 /nfs/dbraw/zinc/29/37/31/570293731.db2.gz IFIGIHGBBDXHFN-UHFFFAOYSA-N 0 2 382.218 4.693 40 0 GJABLN CCCCCOC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 ZINC000104043370 570297133 /nfs/dbraw/zinc/29/71/33/570297133.db2.gz WVOOEVVZLKVLPD-XUTLUUPISA-N 0 2 378.424 4.657 40 0 GJABLN CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000005977179 570463318 /nfs/dbraw/zinc/46/33/18/570463318.db2.gz PLZRKWNZKRSJCS-UHFFFAOYSA-N 0 2 399.299 4.613 40 0 GJABLN O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccc3c(c2)OCO3)N1c1ccccc1 ZINC000000860754 209113733 /nfs/dbraw/zinc/11/37/33/209113733.db2.gz BVYIYNXVXUZVEO-QHCPKHFHSA-N 0 2 395.418 4.555 40 0 GJABLN COc1cc(OC)cc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2Cl)c1 ZINC000026787340 207318627 /nfs/dbraw/zinc/31/86/27/207318627.db2.gz WPVOUAKBEUCDMZ-UHFFFAOYSA-N 0 2 376.623 4.622 40 0 GJABLN O=c1[nH]c(SCc2ccc(Cl)cc2)nnc1Cc1ccccc1Cl ZINC000027526182 207325733 /nfs/dbraw/zinc/32/57/33/207325733.db2.gz KXHFETCWJWUTCF-UHFFFAOYSA-N 0 2 378.284 4.767 40 0 GJABLN O=S(=O)(Nc1ccn(Cc2cccc3ccccc32)n1)c1ccc(Cl)cc1 ZINC000014236050 221305567 /nfs/dbraw/zinc/30/55/67/221305567.db2.gz HMNXAGMRIBQTSA-UHFFFAOYSA-N 0 2 397.887 4.539 40 0 GJABLN Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2)N(c2ccc(O)cc2)C3=O)cc1 ZINC000078547162 208064789 /nfs/dbraw/zinc/06/47/89/208064789.db2.gz AEPWKCPPMQLIPX-HSZRJFAPSA-N 0 2 381.435 4.841 40 0 GJABLN COc1ccc(C(O)=CC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000104274332 570300559 /nfs/dbraw/zinc/30/05/59/570300559.db2.gz XKVKETOMYPBGRU-UHFFFAOYSA-N 0 2 394.254 4.563 40 0 GJABLN CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)S2)cc1 ZINC000006394822 570479173 /nfs/dbraw/zinc/47/91/73/570479173.db2.gz OEWSUBBJIOOERR-IDGGIGOKSA-N 0 2 395.311 4.861 40 0 GJABLN O=S(=O)(Nc1ccc2c3c(cccc31)CC2)c1ccc(Br)s1 ZINC000223850823 570486983 /nfs/dbraw/zinc/48/69/83/570486983.db2.gz GPHCFNQJWWGRDE-UHFFFAOYSA-N 0 2 394.315 4.563 40 0 GJABLN CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc2ccccc2c1 ZINC000006908423 570676214 /nfs/dbraw/zinc/67/62/14/570676214.db2.gz FSZBELTWKMOUBX-UHFFFAOYSA-N 0 2 380.494 4.785 40 0 GJABLN CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc2ccccc2c1 ZINC000006908423 570676221 /nfs/dbraw/zinc/67/62/21/570676221.db2.gz FSZBELTWKMOUBX-UHFFFAOYSA-N 0 2 380.494 4.785 40 0 GJABLN Oc1ccc(Br)cc1Sc1cc(Br)ccc1O ZINC000001587802 206386963 /nfs/dbraw/zinc/38/69/63/206386963.db2.gz HQRWNPFVXNLBJX-UHFFFAOYSA-N 0 2 376.069 4.774 40 0 GJABLN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2C)n[nH]1 ZINC000223441593 570466407 /nfs/dbraw/zinc/46/64/07/570466407.db2.gz WDVAYCVTWQJRNK-UHFFFAOYSA-N 0 2 393.921 4.561 40 0 GJABLN CCc1nn2cc(C(=O)c3cc(Cl)ccc3O)cnc2c1-c1ccc(F)cc1 ZINC000001350475 570572983 /nfs/dbraw/zinc/57/29/83/570572983.db2.gz BQLKZWVQCRRRHM-UHFFFAOYSA-N 0 2 395.821 4.688 40 0 GJABLN Cc1nc(Nc2nc(C)c(C(=O)Nc3cccc(Cl)c3)c(C)n2)sc1C ZINC000013610757 570762442 /nfs/dbraw/zinc/76/24/42/570762442.db2.gz TWIMTJWCWLLDSZ-UHFFFAOYSA-N 0 2 387.896 4.816 40 0 GJABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F ZINC000408561617 528474533 /nfs/dbraw/zinc/47/45/33/528474533.db2.gz UECSLUROSWXCQO-UHFFFAOYSA-N 0 2 379.787 4.558 40 0 GJABLN Oc1c(Cl)cc(-c2nc3cnccn3c2NCc2ccco2)cc1Cl ZINC000012113835 570609650 /nfs/dbraw/zinc/60/96/50/570609650.db2.gz JDZMYUQFKIQENC-UHFFFAOYSA-N 0 2 375.215 4.614 40 0 GJABLN CCCCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C(C)C ZINC000256055789 209046878 /nfs/dbraw/zinc/04/68/78/209046878.db2.gz UANZTSBUPUARFE-UHFFFAOYSA-N 0 2 382.913 4.838 40 0 GJABLN COc1ccc(C(=O)[C@@H](Cc2ccc(Cl)nc2)C(=O)c2ccccc2)cc1 ZINC000408731785 533353345 /nfs/dbraw/zinc/35/33/45/533353345.db2.gz NAIKSBNMOSOVPC-IBGZPJMESA-N 0 2 379.843 4.668 40 0 GJABLN COc1ccc(S(=O)(=O)Nc2ccccc2OC(C)C)c(Cl)c1Cl ZINC000113935615 570335014 /nfs/dbraw/zinc/33/50/14/570335014.db2.gz CLCKEQVEWCOMMY-UHFFFAOYSA-N 0 2 390.288 4.590 40 0 GJABLN O=S(=O)(Nc1nc2c(cccc2F)s1)c1cc(Cl)ccc1Cl ZINC000334161267 222806670 /nfs/dbraw/zinc/80/66/70/222806670.db2.gz XRKDKPXUVDBHOF-UHFFFAOYSA-N 0 2 377.249 4.543 40 0 GJABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccccc1 ZINC000106680317 534823414 /nfs/dbraw/zinc/82/34/14/534823414.db2.gz FDCRUTRPALXLNW-ZSOIEALJSA-N 0 2 380.252 4.936 40 0 GJABLN CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ncccc1C ZINC000096305759 570228279 /nfs/dbraw/zinc/22/82/79/570228279.db2.gz BYMWCQAILQWOAW-UHFFFAOYSA-N 0 2 376.522 4.802 40 0 GJABLN O=C(/C=C/c1ccccc1)Nc1cc(Br)c(O)c(Br)c1 ZINC000003077697 570327696 /nfs/dbraw/zinc/32/76/96/570327696.db2.gz BZBVHEJISZFKPI-VOTSOKGWSA-N 0 2 397.066 4.569 40 0 GJABLN Cc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1C ZINC000032116453 570509156 /nfs/dbraw/zinc/50/91/56/570509156.db2.gz VFSDEYLZNGOWPA-UHFFFAOYSA-N 0 2 399.082 4.786 40 0 GJABLN O=c1[nH]c(SCc2ccc(Cl)c(Cl)c2)nnc1Cc1ccccc1 ZINC000016777156 221370759 /nfs/dbraw/zinc/37/07/59/221370759.db2.gz PLOAANQOPKRIAZ-UHFFFAOYSA-N 0 2 378.284 4.767 40 0 GJABLN CCOc1cc(Cl)c(S(=O)(=O)Nc2cnc3ccccc3c2)cc1Cl ZINC000072414286 222257436 /nfs/dbraw/zinc/25/74/36/222257436.db2.gz GLSJKPSEMXEJEE-UHFFFAOYSA-N 0 2 397.283 4.741 40 0 GJABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000223305333 570457102 /nfs/dbraw/zinc/45/71/02/570457102.db2.gz CKKMRNUCOIVNTK-UHFFFAOYSA-N 0 2 386.517 4.560 40 0 GJABLN Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl ZINC000006234147 570472905 /nfs/dbraw/zinc/47/29/05/570472905.db2.gz SHKYIFFDAYZHGG-UHFFFAOYSA-N 0 2 389.691 4.788 40 0 GJABLN C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000260763067 570703893 /nfs/dbraw/zinc/70/38/93/570703893.db2.gz IIDLYSWGSXLJGU-TURNYIBQSA-N 0 2 380.300 4.683 40 0 GJABLN COc1ccc(Cl)cc1NS(=O)(=O)Cc1c(Cl)cccc1Cl ZINC000013679229 570772672 /nfs/dbraw/zinc/77/26/72/570772672.db2.gz LZVNBOQHHPMJKH-UHFFFAOYSA-N 0 2 380.680 4.597 40 0 GJABLN CCCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000005978808 570463954 /nfs/dbraw/zinc/46/39/54/570463954.db2.gz GHHYARJTGHBTET-UHFFFAOYSA-N 0 2 399.299 4.615 40 0 GJABLN CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)S2)cc1 ZINC000006394947 220932565 /nfs/dbraw/zinc/93/25/65/220932565.db2.gz OEWSUBBJIOOERR-YHTSIIMFSA-N 0 2 395.311 4.861 40 0 GJABLN O=c1c(-c2ccn(-c3ccccc3)n2)c(O)c2ccccc2n1-c1ccccc1 ZINC000103565450 570412907 /nfs/dbraw/zinc/41/29/07/570412907.db2.gz IZVYNHPGVVZWFJ-UHFFFAOYSA-N 0 2 379.419 4.549 40 0 GJABLN S=C(Nc1ccc(Br)cc1)SCc1ccc2c(c1)OCO2 ZINC000006512119 570482294 /nfs/dbraw/zinc/48/22/94/570482294.db2.gz OYUWRHBUUWYJFP-UHFFFAOYSA-N 0 2 382.304 4.808 40 0 GJABLN CC[NH+](CC)CCOC(=O)c1ccc(Nc2cc(C)c3ccccc3[nH+]2)cc1 ZINC000041127693 212118861 /nfs/dbraw/zinc/11/88/61/212118861.db2.gz DSCBSHZJEMJRJF-UHFFFAOYSA-N 0 2 377.488 4.785 40 0 GJABLN CCOc1ccc2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000000682995 206316355 /nfs/dbraw/zinc/31/63/55/206316355.db2.gz OJVVBAVVSRBBJJ-UHFFFAOYSA-N 0 2 390.530 4.793 40 0 GJABLN O=c1[nH]c(SCc2ccc(Cl)cc2)nnc1Cc1ccc(Cl)cc1 ZINC000016806792 207078714 /nfs/dbraw/zinc/07/87/14/207078714.db2.gz FFXQPNHDUSNFKU-UHFFFAOYSA-N 0 2 378.284 4.767 40 0 GJABLN COc1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1 ZINC000225644989 570953325 /nfs/dbraw/zinc/95/33/25/570953325.db2.gz CZGVPIZKHHFUCL-UHFFFAOYSA-N 0 2 387.071 4.538 40 0 GJABLN Cc1nc(Nc2nc(C)c(C(=O)Nc3ccc(Cl)cc3)c(C)n2)sc1C ZINC000013610748 570762415 /nfs/dbraw/zinc/76/24/15/570762415.db2.gz AQEDFQYTBZQQHL-UHFFFAOYSA-N 0 2 387.896 4.816 40 0 GJABLN Cn1c2ccccc2c(O)c(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c1=O ZINC000100362372 208375660 /nfs/dbraw/zinc/37/56/60/208375660.db2.gz QEEVPJYAMVRFMJ-QFIPXVFZSA-N 0 2 395.462 4.600 40 0 GJABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CCc1ccccc1 ZINC000409007814 570380351 /nfs/dbraw/zinc/38/03/51/570380351.db2.gz SAIUJKKYQNGGRF-GDNBJRDFSA-N 0 2 394.279 4.978 40 0 GJABLN COc1ccc(O[C@H](NC(=O)C(Cl)(Cl)Cl)c2cccc(C)c2)cc1 ZINC000000823849 570484983 /nfs/dbraw/zinc/48/49/83/570484983.db2.gz MITPJGOCBINAJM-HNNXBMFYSA-N 0 2 388.678 4.568 40 0 GJABLN CCc1ccc(NC(=O)c2c(C)nc(Nc3nc(C)c(C)s3)nc2C)cc1 ZINC000013610751 570762458 /nfs/dbraw/zinc/76/24/58/570762458.db2.gz ZJAIAEQXMGSBPH-UHFFFAOYSA-N 0 2 381.505 4.725 40 0 GJABLN