smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc3sccc3c2)c1 ZINC001463835767 1068541952 /nfs/dbraw/zinc/54/19/52/1068541952.db2.gz KMQRGFKMZXHLNJ-UHFFFAOYSA-N -2 1 454.529 4.669 20 0 JJADML Cc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])cc1C(F)(F)F ZINC001440735334 1065972778 /nfs/dbraw/zinc/97/27/78/1065972778.db2.gz BKRYFFDFRCOPKM-UHFFFAOYSA-N -2 1 456.467 4.834 20 0 JJADML C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001442595387 1066142198 /nfs/dbraw/zinc/14/21/98/1066142198.db2.gz QJMQMNGNBJJARA-INIZCTEOSA-N -2 1 458.605 4.741 20 0 JJADML CCOc1cc(Cl)ccc1NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001445942948 1066638129 /nfs/dbraw/zinc/63/81/29/1066638129.db2.gz YXFPLLJXPYXOSC-UHFFFAOYSA-N -2 1 452.941 4.559 20 0 JJADML O=C(Nc1cc(Cl)cc(Cl)c1[O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC001446232820 1066675768 /nfs/dbraw/zinc/67/57/68/1066675768.db2.gz PLIDSFKVSWSIBB-UHFFFAOYSA-N -2 1 455.294 4.891 20 0 JJADML CCC(=O)c1ccc([O-])c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)c1 ZINC001450217583 1067060858 /nfs/dbraw/zinc/06/08/58/1067060858.db2.gz MGCNJXQPOXKYLL-UHFFFAOYSA-N -2 1 452.532 4.655 20 0 JJADML O=C(Nc1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1[O-] ZINC001440741969 1065974551 /nfs/dbraw/zinc/97/45/51/1065974551.db2.gz ZWUWUQBLUFOOGR-UHFFFAOYSA-N -2 1 454.401 4.603 20 0 JJADML Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(F)c(F)c3[O-])c2)c1 ZINC001450994619 1067138644 /nfs/dbraw/zinc/13/86/44/1067138644.db2.gz CVVPJBFKVXALNX-UHFFFAOYSA-N -2 1 452.866 4.685 20 0 JJADML CC1(C)CC[C@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])c2ccccc21 ZINC001442471747 1066129190 /nfs/dbraw/zinc/12/91/90/1066129190.db2.gz KQAHKBDROVCZRF-IBGZPJMESA-N -2 1 456.589 4.797 20 0 JJADML CCC(=O)c1ccc([O-])c(NC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)c1 ZINC001450218126 1067060764 /nfs/dbraw/zinc/06/07/64/1067060764.db2.gz NRVLZZXQDQQDAT-UHFFFAOYSA-N -2 1 452.532 4.655 20 0 JJADML CC(C)c1ccc2c(c1)CCCN2C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001464285485 1068691597 /nfs/dbraw/zinc/69/15/97/1068691597.db2.gz VLTVPLQGXYUFKB-UHFFFAOYSA-N -2 1 456.589 4.971 20 0 JJADML CC1(C)C[C@H](c2ccccc2)CN1C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001456554600 1066624445 /nfs/dbraw/zinc/62/44/45/1066624445.db2.gz QDANRDPULPGSIU-KRWDZBQOSA-N -2 1 456.589 4.663 20 0 JJADML O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1)c1cccc(Cl)c1[O-] ZINC001441887515 1066078704 /nfs/dbraw/zinc/07/87/04/1066078704.db2.gz RAEAEBZZQAZXRL-UHFFFAOYSA-N -2 1 455.294 4.891 20 0 JJADML C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001442595398 1066142297 /nfs/dbraw/zinc/14/22/97/1066142297.db2.gz QJMQMNGNBJJARA-MRXNPFEDSA-N -2 1 458.605 4.741 20 0 JJADML CC1(C)C[C@@H](c2ccccc2)CN1C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001456554607 1066624364 /nfs/dbraw/zinc/62/43/64/1066624364.db2.gz QDANRDPULPGSIU-QGZVFWFLSA-N -2 1 456.589 4.663 20 0 JJADML CC1(C)CC[C@@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])c2ccccc21 ZINC001442471752 1066129254 /nfs/dbraw/zinc/12/92/54/1066129254.db2.gz KQAHKBDROVCZRF-LJQANCHMSA-N -2 1 456.589 4.797 20 0 JJADML CC[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])c1ccc(Cl)s1 ZINC001444142181 1066414712 /nfs/dbraw/zinc/41/47/12/1066414712.db2.gz SABFPDCZBGMHPN-ZDUSSCGKSA-N -2 1 456.998 4.851 20 0 JJADML Cc1ccc(C(=O)Nc2ccc(F)c(F)c2[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC001450999480 1067139223 /nfs/dbraw/zinc/13/92/23/1067139223.db2.gz KJZVQFKQUBHFBB-UHFFFAOYSA-N -2 1 452.866 4.685 20 0 JJADML Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc3[n-]c(=S)oc3c2)c1 ZINC001445617485 1066595161 /nfs/dbraw/zinc/59/51/61/1066595161.db2.gz QCKSSOOKCVRBGL-UHFFFAOYSA-N -2 1 453.545 4.786 20 0 JJADML CCC(=O)c1ccc([O-])c(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2Cl)c1 ZINC001450218116 1067060817 /nfs/dbraw/zinc/06/08/17/1067060817.db2.gz NPDKDLFIRYOPNN-UHFFFAOYSA-N -2 1 458.923 4.691 20 0 JJADML O=C(Nc1cc(Cl)cc(Cl)c1[O-])c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC001545823955 1067168757 /nfs/dbraw/zinc/16/87/57/1067168757.db2.gz FSLQFNPNHGCING-UHFFFAOYSA-N -2 1 455.294 4.891 20 0 JJADML CC[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])c1ccc(Cl)s1 ZINC001444141745 1066414738 /nfs/dbraw/zinc/41/47/38/1066414738.db2.gz SABFPDCZBGMHPN-CYBMUJFWSA-N -2 1 456.998 4.851 20 0 JJADML Cc1cc2sc(NC(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3[O-])nc2c(C)c1 ZINC001457504863 1066845318 /nfs/dbraw/zinc/84/53/18/1066845318.db2.gz HOHMOULIARKOEN-UHFFFAOYSA-N -2 1 459.574 4.733 20 0 JJADML CCOc1ccc(Cl)c(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])c1 ZINC001449930617 1067037658 /nfs/dbraw/zinc/03/76/58/1067037658.db2.gz JSOCRRSVIXXDHR-UHFFFAOYSA-N -2 1 452.941 4.559 20 0 JJADML O=C(Nc1ccc2ccnc(Cl)c2c1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001451817262 1067193193 /nfs/dbraw/zinc/19/31/93/1067193193.db2.gz DIKQSKJZSLOTBH-UHFFFAOYSA-N -2 1 459.936 4.708 20 0 JJADML Cc1ccc(NC(=O)c2s[n-]c(=O)c2Cl)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC001463562898 1068444141 /nfs/dbraw/zinc/44/41/41/1068444141.db2.gz FKFQHOCJTHMKKG-UHFFFAOYSA-N -2 1 458.348 4.517 20 0 JJADML Cc1ccc(NC(=O)c2cc(F)cc(F)c2[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC001463562138 1068444286 /nfs/dbraw/zinc/44/42/86/1068444286.db2.gz BQHZAIYNTNAEOG-UHFFFAOYSA-N -2 1 452.866 4.685 20 0 JJADML O=C(Nc1cccc(NC2CCCC2)c1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC001454182023 1066251170 /nfs/dbraw/zinc/25/11/70/1066251170.db2.gz JJEAJVZDQFEBAQ-UHFFFAOYSA-N -2 1 457.577 4.861 20 0 JJADML O=C(Nc1cc(Cl)c([O-])cc1F)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC001457807476 1066925532 /nfs/dbraw/zinc/92/55/32/1066925532.db2.gz QQQIOWXGGFQMEF-UHFFFAOYSA-N -2 1 455.294 4.891 20 0 JJADML COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(C3CCC3)cc2)c1 ZINC001448618223 1066942681 /nfs/dbraw/zinc/94/26/81/1066942681.db2.gz UUJKFUWIYFRXRA-UHFFFAOYSA-N -2 1 452.532 4.721 20 0 JJADML