smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cc(F)cc(Cl)c1O)c1csc(-c2nn[nH]n2)c1 ZINC001582635261 1091591436 /nfs/dbraw/zinc/59/14/36/1091591436.db2.gz IPMBJBKBNWCDNK-UHFFFAOYSA-N -2 2 339.739 2.679 20 0 EFADLL C[C@@H]1[C@H](NC(=O)C(F)(F)F)CCC[N@@H+]1Cc1cc(O)cc(F)c1 ZINC000292859100 474678333 /nfs/dbraw/zinc/67/83/33/474678333.db2.gz VBYTWLMRNPXGHK-NOZJJQNGSA-N -2 2 334.313 2.563 20 0 EFADLL Cc1c(Cl)c(-c2ccc([P@@](=O)([O-])O)cc2)ccc1C(=O)[O-] ZINC001236128475 1313444630 /nfs/dbraw/zinc/44/46/30/1313444630.db2.gz KZBNNYOPKVGRLH-UHFFFAOYSA-N -2 2 326.672 2.817 20 0 EFADLL Cc1c(Cl)c(-c2ccc([P@](=O)([O-])O)cc2)ccc1C(=O)[O-] ZINC001236128475 1313444634 /nfs/dbraw/zinc/44/46/34/1313444634.db2.gz KZBNNYOPKVGRLH-UHFFFAOYSA-N -2 2 326.672 2.817 20 0 EFADLL COc1ccc([C@@H](C)Oc2nc3nc[nH]c3c(=S)[nH]2)cc1OC ZINC001226785526 1311723200 /nfs/dbraw/zinc/72/32/00/1311723200.db2.gz MRJLBEIMXNIJLE-MRVPVSSYSA-N -2 2 332.385 2.799 20 0 EFADLL COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1cncc(O)c1 ZINC001190227236 1292053704 /nfs/dbraw/zinc/05/37/04/1292053704.db2.gz SSJATAJVIKITFZ-UHFFFAOYSA-N -2 2 348.302 2.615 20 0 EFADLL Cc1ccc2c(C[N@@H+]3CCCC[C@@H]3c3n[nH]c(=O)[nH]3)ccc(O)c2n1 ZINC000450986746 477784325 /nfs/dbraw/zinc/78/43/25/477784325.db2.gz QVPSHMUIMABVJL-CQSZACIVSA-N -2 2 339.399 2.800 20 0 EFADLL O=C(Nc1n[nH]c(-c2ccco2)n1)c1cccc(Br)c1O ZINC000520736340 478338612 /nfs/dbraw/zinc/33/86/12/478338612.db2.gz MTPOISVDJPQZPM-UHFFFAOYSA-N -2 2 349.144 2.785 20 0 EFADLL O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)c1nc(C(F)(F)F)c[nH]1 ZINC001188288643 1291351402 /nfs/dbraw/zinc/35/14/02/1291351402.db2.gz HTEFKBMLMWTSKW-UHFFFAOYSA-N -2 2 337.261 2.572 20 0 EFADLL O=C(Nc1ccc(-n2ccc(=O)[n-]2)cc1)c1nc(C(F)(F)F)c[nH]1 ZINC001188288643 1291351413 /nfs/dbraw/zinc/35/14/13/1291351413.db2.gz HTEFKBMLMWTSKW-UHFFFAOYSA-N -2 2 337.261 2.572 20 0 EFADLL O=C(c1ccc(O)cc1O)c1ccc(O)cc1OC1CCOCC1 ZINC001228120490 1311902878 /nfs/dbraw/zinc/90/28/78/1311902878.db2.gz WIOREDDFONARMX-UHFFFAOYSA-N -2 2 330.336 2.592 20 0 EFADLL Cc1c(F)cccc1S(=O)(=O)Nc1ccc(-n2ccc(=O)[nH]2)cc1 ZINC001185836830 1290768181 /nfs/dbraw/zinc/76/81/81/1290768181.db2.gz NQHKZRLFVNTQRM-UHFFFAOYSA-N -2 2 347.371 2.826 20 0 EFADLL Cc1ccc(C(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)c(O)c1C ZINC000105649272 472765565 /nfs/dbraw/zinc/76/55/65/472765565.db2.gz JLTOIMKSNSWLLN-UHFFFAOYSA-N -2 2 325.324 2.605 20 0 EFADLL COC(=O)c1ccc(F)c(NC(=O)c2cc(F)c(F)c(O)c2F)c1 ZINC000184933090 323378232 /nfs/dbraw/zinc/37/82/32/323378232.db2.gz QOCRBCZHWZXYHK-UHFFFAOYSA-N -2 2 343.232 2.988 20 0 EFADLL CSc1ccccc1NC(=S)NCCCC[P@](=O)([O-])O ZINC001249712528 1315126333 /nfs/dbraw/zinc/12/63/33/1315126333.db2.gz CHUONBVADDHJHO-UHFFFAOYSA-N -3 2 334.403 2.653 20 0 EFADLL O=C([O-])[C@H]1CC[N@H+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)C1 ZINC000819286999 955440900 /nfs/dbraw/zinc/44/09/00/955440900.db2.gz MMMBFLNGMJHAAW-VIFPVBQESA-N -2 2 345.380 2.563 20 0 EFADLL O=C([O-])c1cc(S(=O)(=O)Nc2cc[nH+]c(C3CCC3)c2)ccc1O ZINC001260393746 1316336928 /nfs/dbraw/zinc/33/69/28/1316336928.db2.gz DJPPJPHKOGFUQN-UHFFFAOYSA-N -2 2 348.380 2.554 20 0 EFADLL O=C(Nc1c(F)cc(Cl)cc1F)c1ccc(-c2nn[nH]n2)o1 ZINC001582631723 1091587275 /nfs/dbraw/zinc/58/72/75/1091587275.db2.gz NKFUBXJTPBELPN-UHFFFAOYSA-N -2 2 325.662 2.644 20 0 EFADLL COc1ccc([C@H](C)Oc2nc3nc[nH]c3c(=S)[nH]2)cc1OC ZINC001226785529 1311723080 /nfs/dbraw/zinc/72/30/80/1311723080.db2.gz MRJLBEIMXNIJLE-QMMMGPOBSA-N -2 2 332.385 2.799 20 0 EFADLL Cc1nc(C2CCCCC2)sc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001470583297 1397100554 /nfs/dbraw/zinc/10/05/54/1397100554.db2.gz WOUWTTCVBNXIKD-UHFFFAOYSA-N -2 2 348.428 2.630 20 0 EFADLL O=S(=O)(C[C@@H]1CCCCO1)Nc1cc(C(F)(F)F)ccc1O ZINC000174731446 207051715 /nfs/dbraw/zinc/05/17/15/207051715.db2.gz KWVCTKUZJPHSQG-JTQLQIEISA-N -2 2 339.335 2.722 20 0 EFADLL Cc1ccc2c(C[N@@H+]3CCCC[C@H]3c3n[nH]c(=O)[nH]3)ccc(O)c2n1 ZINC000450986745 477783366 /nfs/dbraw/zinc/78/33/66/477783366.db2.gz QVPSHMUIMABVJL-AWEZNQCLSA-N -2 2 339.399 2.800 20 0 EFADLL O=C([O-])[C@@H]1CC[N@H+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)C1 ZINC000819286998 955441243 /nfs/dbraw/zinc/44/12/43/955441243.db2.gz MMMBFLNGMJHAAW-SECBINFHSA-N -2 2 345.380 2.563 20 0 EFADLL