smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CCN(c2cccc(NC(=O)c3cc(F)c(F)c([O-])c3F)c2)CC1 ZINC000182810719 1125630621 /nfs/dbraw/zinc/63/06/21/1125630621.db2.gz UKJNXQSNYHCCJD-UHFFFAOYSA-N -1 0 364.367 4.298 20 10 FICDRM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CC(C)(C)C(=O)[O-])sc2C1 ZINC000236661983 1092408578 /nfs/dbraw/zinc/40/85/78/1092408578.db2.gz HRRUIQUKXZPRSZ-LLVKDONJSA-N -1 0 362.495 4.210 20 10 FICDRM O=S(=O)([N-]c1ccc(O)c(Cl)c1)c1ccc(C(F)(F)F)cc1F ZINC000780397445 1115727039 /nfs/dbraw/zinc/72/70/39/1115727039.db2.gz LTJPOMGOCOFNKE-UHFFFAOYSA-N -1 0 369.723 4.004 20 10 FICDRM O=C([O-])c1ccc2nc(/C=C/c3ccc(N4CCOCC4)cc3)sc2c1 ZINC000761486073 1119232094 /nfs/dbraw/zinc/23/20/94/1119232094.db2.gz LZXSJELEIAJNBR-FPYGCLRLSA-N -1 0 366.442 4.002 20 10 FICDRM O=S(=O)([N-]c1nc(-c2cccc(Cl)c2)cs1)c1cccc(F)c1 ZINC000915221688 1120877296 /nfs/dbraw/zinc/87/72/96/1120877296.db2.gz 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1081063671 /nfs/dbraw/zinc/06/36/71/1081063671.db2.gz ZICLBBHCCIJFHW-UHFFFAOYSA-N -1 0 367.276 4.143 20 10 FICDRM CCNC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2[O-])c(C)c1 ZINC000321106127 1101420554 /nfs/dbraw/zinc/42/05/54/1101420554.db2.gz XVQQBZNQSXLKES-UHFFFAOYSA-N -1 0 353.249 4.369 20 10 FICDRM Oc1c(Cl)cccc1CNc1cc2c(cc1Br)OCCO2 ZINC000159736969 1113230389 /nfs/dbraw/zinc/23/03/89/1113230389.db2.gz ODZWIGQUWFLCLZ-UHFFFAOYSA-N -1 0 370.630 4.191 20 10 FICDRM CC(C)c1cccc(S(=O)(=O)[N-]c2nc(-c3cccnc3)cs2)c1 ZINC000173995694 1116103649 /nfs/dbraw/zinc/10/36/49/1116103649.db2.gz JILNGALPRFZCBS-UHFFFAOYSA-N -1 0 359.476 4.129 20 10 FICDRM O=S(=O)([N-]c1nc(-c2cccc(Cl)c2)cs1)c1cccs1 ZINC000915221863 1120877452 /nfs/dbraw/zinc/87/74/52/1120877452.db2.gz MBHGMFDFDBDDLR-UHFFFAOYSA-N -1 0 356.881 4.326 20 10 FICDRM COc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(C)cc3C)n2)cc1 ZINC000916102030 1121410956 /nfs/dbraw/zinc/41/09/56/1121410956.db2.gz FAZOGTDFVFWYEM-UHFFFAOYSA-N -1 0 374.487 4.236 20 10 FICDRM Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccco3)cs2)cc1Cl ZINC000917897957 1122475780 /nfs/dbraw/zinc/47/57/80/1122475780.db2.gz LXMWXXNZNWOANG-UHFFFAOYSA-N -1 0 354.840 4.166 20 10 FICDRM Cc1cc(-c2csc([N-]S(=O)(=O)c3ccc(C)c(C)c3)n2)c(C)o1 ZINC000918196044 1122580490 /nfs/dbraw/zinc/58/04/90/1122580490.db2.gz KPSVKQGJMARFLS-UHFFFAOYSA-N -1 0 362.476 4.438 20 10 FICDRM Cc1cc(-c2csc([N-]S(=O)(=O)c3cc(C)sc3C)n2)c(C)o1 ZINC000918196431 1122581421 /nfs/dbraw/zinc/58/14/21/1122581421.db2.gz UNQSQWDBDSCFHC-UHFFFAOYSA-N -1 0 368.505 4.499 20 10 FICDRM Cc1ccccc1C[C@H](C[NH2+]Cc1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC000277316383 1084236451 /nfs/dbraw/zinc/23/64/51/1084236451.db2.gz NSELRQLIMUGMMJ-CQSZACIVSA-N -1 0 368.260 4.041 20 10 FICDRM CC1=CCN(Cc2cc(Br)cc(Br)c2[O-])CC1 ZINC001204767378 1093193689 /nfs/dbraw/zinc/19/36/89/1093193689.db2.gz BKFDINSMVFFIJE-UHFFFAOYSA-N -1 0 361.077 4.069 20 10 FICDRM Cc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)c(C)s1 ZINC000216472316 1095087142 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CCc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)s1 ZINC000917844703 1122463535 /nfs/dbraw/zinc/46/35/35/1122463535.db2.gz BXSAWASCFPDFGX-UHFFFAOYSA-N -1 0 368.480 4.374 20 10 FICDRM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2nc(-c3ccco3)cs2)c1C ZINC000917898546 1122476795 /nfs/dbraw/zinc/47/67/95/1122476795.db2.gz ZSRLBSDDZGRQKS-UHFFFAOYSA-N -1 0 362.476 4.438 20 10 FICDRM CCOc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000917906636 1122479029 /nfs/dbraw/zinc/47/90/29/1122479029.db2.gz DTEACGXGIWVQOC-UHFFFAOYSA-N -1 0 374.487 4.318 20 10 FICDRM COc1ccc([C@@H]2CCCN2c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000920961926 1123541838 /nfs/dbraw/zinc/54/18/38/1123541838.db2.gz ZRQFCBHJOBXHBN-RIWGIVCCSA-N -1 0 368.389 4.043 20 10 FICDRM COc1ccc([C@H]2CCCN2c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000920961923 1123542237 /nfs/dbraw/zinc/54/22/37/1123542237.db2.gz ZRQFCBHJOBXHBN-OPGUWZMBSA-N -1 0 368.389 4.043 20 10 FICDRM C[C@@H]1Oc2ccc(NCc3cc(Cl)cc(Cl)c3[O-])cc2NC1=O ZINC000121702379 1084138678 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Cc1cc(-c2csc([N-]S(=O)(=O)c3cc(C)ccc3F)n2)c(C)o1 ZINC000918196559 1122581333 /nfs/dbraw/zinc/58/13/33/1122581333.db2.gz VWGIWPQKEPUYLH-UHFFFAOYSA-N -1 0 366.439 4.268 20 10 FICDRM O=S(=O)([N-]c1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc(F)cc1 ZINC000921206184 1123589179 /nfs/dbraw/zinc/58/91/79/1123589179.db2.gz YMJNPUIJMBUBEF-UHFFFAOYSA-N -1 0 374.462 4.239 20 10 FICDRM Cc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000211641532 1081329991 /nfs/dbraw/zinc/32/99/91/1081329991.db2.gz IGMIZXFVIGNFGJ-RVDMUPIBSA-N -1 0 363.504 4.150 20 10 FICDRM O=C([O-])c1ccc(NNC(=S)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000015150105 1091471573 /nfs/dbraw/zinc/47/15/73/1091471573.db2.gz QQADRWCOGIITFB-UHFFFAOYSA-N -1 0 356.234 4.005 20 10 FICDRM Cc1oc2c(ccc([O-])c2CN2CC[C@H](F)C2)c(=O)c1-c1ccccc1 ZINC000840102962 1093393174 /nfs/dbraw/zinc/39/31/74/1093393174.db2.gz IAKLNWQGGBYISR-HNNXBMFYSA-N -1 0 353.393 4.018 20 10 FICDRM CC(C)Cc1ccc(S(=O)(=O)[N-]c2nc(-c3cccnc3)cs2)cc1 ZINC000914791697 1120536684 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FICDRM CC(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3ccccc3C)cs2)c1 ZINC000127362521 1110252759 /nfs/dbraw/zinc/25/27/59/1110252759.db2.gz YEKRHPBKCPYWAP-UHFFFAOYSA-N -1 0 372.471 4.122 20 10 FICDRM O=S(=O)([N-]c1nc(-c2ccccn2)cs1)c1cccc2ccccc21 ZINC000176578487 1120504156 /nfs/dbraw/zinc/50/41/56/1120504156.db2.gz OTUCEFZMCGQSCA-UHFFFAOYSA-N -1 0 367.455 4.159 20 10 FICDRM O=S(=O)([N-]c1nc(-c2cccc(Cl)c2)cs1)c1ccc(F)cc1 ZINC000915222065 1120877605 /nfs/dbraw/zinc/87/76/05/1120877605.db2.gz UADILDGHDPXHDW-UHFFFAOYSA-N -1 0 368.842 4.403 20 10 FICDRM COc1ccccc1-c1csc([N-]S(=O)(=O)c2ccc(C)cc2C)n1 ZINC000915222653 1120885133 /nfs/dbraw/zinc/88/51/33/1120885133.db2.gz PXQYSXGJNYDPKO-UHFFFAOYSA-N -1 0 374.487 4.236 20 10 FICDRM COc1ccc(S(=O)(=O)[N-]c2nc(-c3ccccc3C)cs2)cc1C ZINC000915222195 1120885638 /nfs/dbraw/zinc/88/56/38/1120885638.db2.gz DORGDZZOZXEBQX-UHFFFAOYSA-N -1 0 374.487 4.236 20 10 FICDRM Cc1cc(F)c(S(=O)(=O)[N-]c2cc(C(C)C)c(O)cc2C)cc1F ZINC000762614626 1120939526 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Cc1cc(C(=O)Nc2ccccc2CC(=O)[O-])c(C)n1-c1ccccc1C ZINC000237730412 1124036030 /nfs/dbraw/zinc/03/60/30/1124036030.db2.gz SHLDPAYEPDLODQ-UHFFFAOYSA-N -1 0 362.429 4.282 20 10 FICDRM Cc1cc(-c2csc([N-]S(=O)(=O)c3cccc(F)c3F)n2)c(C)o1 ZINC000066254147 1084234295 /nfs/dbraw/zinc/23/42/95/1084234295.db2.gz RJYFGQLYXFEVEG-UHFFFAOYSA-N -1 0 370.402 4.099 20 10 FICDRM O=C([O-])c1ccc(NNC(=S)Nc2ccc(Cl)cc2Cl)cc1 ZINC000007556624 1106814608 /nfs/dbraw/zinc/81/46/08/1106814608.db2.gz YMVCXGBHTQFMJU-UHFFFAOYSA-N -1 0 356.234 4.005 20 10 FICDRM C[C@H](Sc1ccccc1C(=O)Nc1cccc(N2CCCC2)c1)C(=O)[O-] ZINC000911228747 1113961614 /nfs/dbraw/zinc/96/16/14/1113961614.db2.gz QEHFWBLXHCPLOC-AWEZNQCLSA-N -1 0 370.474 4.104 20 10 FICDRM Cc1ccccc1-c1csc([N-]S(=O)(=O)c2ccc(F)cc2C)n1 ZINC000915222287 1120885118 /nfs/dbraw/zinc/88/51/18/1120885118.db2.gz NATLXUVJZJKDIT-UHFFFAOYSA-N -1 0 362.451 4.367 20 10 FICDRM Cc1ccc(-c2csc([N-]S(=O)(=O)c3cc(C)ccc3F)n2)cc1 ZINC000915290326 1120910224 /nfs/dbraw/zinc/91/02/24/1120910224.db2.gz MPOZQBCHEWTFCV-UHFFFAOYSA-N -1 0 362.451 4.367 20 10 FICDRM O=C(NCc1cccc(Br)c1O)c1csc2c1CCCC2 ZINC000765771265 1121612659 /nfs/dbraw/zinc/61/26/59/1121612659.db2.gz YGEOMPSYEXQFMZ-UHFFFAOYSA-N -1 0 366.280 4.025 20 10 FICDRM O=C([O-])/C=C\c1ccc(N2CC=C(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000917019521 1122007721 /nfs/dbraw/zinc/00/77/21/1122007721.db2.gz OHMVUUXNMLLZKL-WAPJZHGLSA-N -1 0 368.364 4.125 20 10 FICDRM Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccco3)cs2)c2cccnc12 ZINC000917898010 1122475795 /nfs/dbraw/zinc/47/57/95/1122475795.db2.gz NOXFMQSKWXZILW-UHFFFAOYSA-N -1 0 371.443 4.061 20 10 FICDRM COc1ccc([C@H]2CCCN2c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000920961917 1123541984 /nfs/dbraw/zinc/54/19/84/1123541984.db2.gz ZRQFCBHJOBXHBN-KPFINFFTSA-N -1 0 368.389 4.043 20 10 FICDRM