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([O-])c1ccc2c(c1)C(=O)N(c1cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c1)C2=O ZINC000025386359 563020505 /nfs/dbraw/zinc/02/05/05/563020505.db2.gz GEGIYDHXNRMINN-UHFFFAOYSA-N -2 1 490.415 4.005 3 0 JIAFML COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)c1 ZINC000045245628 563181700 /nfs/dbraw/zinc/18/17/00/563181700.db2.gz CYODCZVTAFSJNG-UHFFFAOYSA-N -2 1 463.515 4.106 1 0 JIAFML COc1ccc(NC(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)c(C(=O)[O-])c1 ZINC000028604271 563071513 /nfs/dbraw/zinc/07/15/13/563071513.db2.gz NIJXXPYQQVGDTP-UHFFFAOYSA-N -2 1 494.447 4.465 1 0 JIAFML O=[P@]([O-])(O)[C@@H](CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)[O-] ZINC000040914499 563155214 /nfs/dbraw/zinc/15/52/14/563155214.db2.gz VSNCPMXLRLQUNA-MRXNPFEDSA-N -2 1 454.359 4.212 1 0 JIAFML O=C([O-])CCn1cc(Cc2cccnc2)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc21 ZINC000013765895 562990632 /nfs/dbraw/zinc/99/06/32/562990632.db2.gz RERZIXLSTDSGDC-UHFFFAOYSA-N -2 1 453.495 4.042 1 0 JIAFML COc1cc([N-]S(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)c(C(=O)[O-])cc1OC ZINC000045244984 563181426 /nfs/dbraw/zinc/18/14/26/563181426.db2.gz YEJHBBQMYSWFDC-UHFFFAOYSA-N -2 1 493.541 4.115 1 0 JIAFML O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2 ZINC000100763695 581101537 /nfs/dbraw/zinc/10/15/37/581101537.db2.gz LMGJQNVWIRQLDR-NRFANRHFSA-N -2 1 481.574 4.137 1 0 JIAFML O=[P@]([O-])(O)[C@@H](CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)[O-] ZINC000040951941 563159780 /nfs/dbraw/zinc/15/97/80/563159780.db2.gz LWPTUYFIMMGMEV-HXUWFJFHSA-N -2 1 452.421 4.453 1 0 JIAFML CN(CC(=O)[O-])C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1[O-] ZINC000036184891 563123750 /nfs/dbraw/zinc/12/37/50/563123750.db2.gz RVXCQCJNPVTUQF-UHFFFAOYSA-N -2 1 495.380 4.058 1 0 JIAFML O=[P@]([O-])(O)[C@H](CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)[O-] ZINC000040914497 563155188 /nfs/dbraw/zinc/15/51/88/563155188.db2.gz VSNCPMXLRLQUNA-INIZCTEOSA-N -2 1 454.359 4.212 1 0 JIAFML Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(C(=O)[O-])cc1 ZINC000013136957 562961621 /nfs/dbraw/zinc/96/16/21/562961621.db2.gz PFRXTDRRFFQXBY-UHFFFAOYSA-N -2 1 480.524 4.140 3 0 JIAFML O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2 ZINC000100763698 581101449 /nfs/dbraw/zinc/10/14/49/581101449.db2.gz LMGJQNVWIRQLDR-OAQYLSRUSA-N -2 1 481.574 4.137 1 0 JIAFML O=[P@]([O-])(O)[C@H](CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)[O-] ZINC000040402951 563139651 /nfs/dbraw/zinc/13/96/51/563139651.db2.gz JBWQGUWJCLXCOF-INIZCTEOSA-N -2 1 454.359 4.212 1 0 JIAFML O=[P@]([O-])(O)[C@@H](CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-] ZINC000040864457 563150780 /nfs/dbraw/zinc/15/07/80/563150780.db2.gz RBZBSPQWOCZFEJ-MRXNPFEDSA-N -2 1 454.359 4.212 1 0 JIAFML O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2 ZINC000100763650 581101572 /nfs/dbraw/zinc/10/15/72/581101572.db2.gz UXUYVVZEPCNACB-JOCHJYFZSA-N -2 1 481.574 4.137 1 0 JIAFML CC1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000003028903 562926519 /nfs/dbraw/zinc/92/65/19/562926519.db2.gz QZJGGQWHSPRNFU-UHFFFAOYSA-N -2 1 453.358 4.184 3 0 JIAFML O=[P@]([O-])(O)[C@H](CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)[O-] ZINC000040951939 563159726 /nfs/dbraw/zinc/15/97/26/563159726.db2.gz LWPTUYFIMMGMEV-FQEVSTJZSA-N -2 1 452.421 4.453 1 0 JIAFML O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCc2ccncc2)ccc2c1CCCC2 ZINC000014964557 563008731 /nfs/dbraw/zinc/00/87/31/563008731.db2.gz LTFPSAWQPYPKAZ-UHFFFAOYSA-N -2 1 451.548 4.114 1 0 JIAFML O=[P@]([O-])(O)[C@@H](CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)[O-] ZINC000040402954 563139659 /nfs/dbraw/zinc/13/96/59/563139659.db2.gz JBWQGUWJCLXCOF-MRXNPFEDSA-N -2 1 454.359 4.212 1 0 JIAFML CCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc32)c(CC)c1CCC(=O)[O-] ZINC000034177025 563112406 /nfs/dbraw/zinc/11/24/06/563112406.db2.gz QUYIGDGKOSEELL-QNGOZBTKSA-N -2 1 493.585 4.450 1 0 JIAFML Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c2)c1C ZINC000013340738 562962019 /nfs/dbraw/zinc/96/20/19/562962019.db2.gz OKFSVMKBABGRHC-UHFFFAOYSA-N -2 1 488.587 4.220 3 0 JIAFML O=[P@]([O-])(O)[C@H](CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-] ZINC000040864453 563150766 /nfs/dbraw/zinc/15/07/66/563150766.db2.gz RBZBSPQWOCZFEJ-INIZCTEOSA-N -2 1 454.359 4.212 1 0 JIAFML O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2 ZINC000100763647 581101588 /nfs/dbraw/zinc/10/15/88/581101588.db2.gz UXUYVVZEPCNACB-QFIPXVFZSA-N -2 1 481.574 4.137 1 0 JIAFML CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000013831909 562999453 /nfs/dbraw/zinc/99/94/53/562999453.db2.gz GQEIJSFVVGCDQV-LFIBNONCSA-N -2 1 468.531 4.443 1 0 JIAFML O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCc2ccccn2)ccc2c1CCCC2 ZINC000014964553 563008807 /nfs/dbraw/zinc/00/88/07/563008807.db2.gz ZBSXTMKDEPZBFP-UHFFFAOYSA-N -2 1 451.548 4.114 1 0 JIAFML