smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)C(=CNCc2ccc(OC)c(C(=O)[O-])c2)C(=O)[N-]C1=S ZINC001599240349 998027903 /nfs/dbraw/zinc/02/79/03/998027903.db2.gz BXNQZBJGHSUKEH-XFXZXTDPSA-N -2 1 393.421 0.257 20 10 GCCDML COC[C@@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000280069982 530350218 /nfs/dbraw/zinc/35/02/18/530350218.db2.gz RJIAKJRAQOEIQW-LLVKDONJSA-N -2 1 386.451 0.992 20 10 GCCDML CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c1 ZINC000751185899 640377262 /nfs/dbraw/zinc/37/72/62/640377262.db2.gz FDXOPDIWKLLWKN-UHFFFAOYSA-N -2 1 386.407 0.799 20 10 GCCDML CNS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cc1 ZINC000326384550 638504380 /nfs/dbraw/zinc/50/43/80/638504380.db2.gz JMKPBVXFUDJNPA-UHFFFAOYSA-N -2 1 386.407 0.799 20 10 GCCDML NC(=O)NCCNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769864145 640788599 /nfs/dbraw/zinc/78/85/99/640788599.db2.gz QOHAGBXHHBFNNO-UHFFFAOYSA-N -2 1 384.439 0.653 20 10 GCCDML CCOC(=O)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cn1C ZINC000806632634 1205561183 /nfs/dbraw/zinc/56/11/83/1205561183.db2.gz OPDXNXSZDILNHK-UHFFFAOYSA-N -2 1 396.377 0.976 20 10 GCCDML O=C(N[C@@H]1CNC(=O)C1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000755919559 640477476 /nfs/dbraw/zinc/47/74/76/640477476.db2.gz QLZUBRXZFIPOPH-JTQLQIEISA-N -2 1 381.435 0.873 20 10 GCCDML CN(C[C@H](O)CO)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000760015027 640560629 /nfs/dbraw/zinc/56/06/29/640560629.db2.gz NLFYYWBZYXWRES-NSHDSACASA-N -2 1 386.451 0.680 20 10 GCCDML O=C(Cn1[n-]cc2c(=O)ncnc1-2)NCc1cccc(Br)c1[O-] ZINC000765751127 640679894 /nfs/dbraw/zinc/67/98/94/640679894.db2.gz PBASMUYTRWOPHJ-UHFFFAOYSA-N -2 1 378.186 0.856 20 10 GCCDML COC[C@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000280069989 530350199 /nfs/dbraw/zinc/35/01/99/530350199.db2.gz RJIAKJRAQOEIQW-NSHDSACASA-N -2 1 386.451 0.992 20 10 GCCDML O=C(N[C@@H]1COC[C@H]1O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000296972623 530569254 /nfs/dbraw/zinc/56/92/54/530569254.db2.gz OTOPXIWALFZUDM-DGCLKSJQSA-N -2 1 384.435 0.744 20 10 GCCDML O=C(NN1CN=NC1=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000782127787 641243576 /nfs/dbraw/zinc/24/35/76/641243576.db2.gz TZVATDZJPIAUTE-UHFFFAOYSA-N -2 1 381.395 0.936 20 10 GCCDML CNS(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(=O)[O-])n(C)c2)ccc1[O-] ZINC000790403826 641413222 /nfs/dbraw/zinc/41/32/22/641413222.db2.gz AWMBLSNUZFEJCN-UHFFFAOYSA-N -2 1 389.411 0.138 20 10 GCCDML COc1ccc(S(=O)(=O)NCC(=O)c2ccc([O-])c(O)c2)cc1C(=O)[O-] ZINC001185326349 1205921369 /nfs/dbraw/zinc/92/13/69/1205921369.db2.gz KSGSQTIZYPAQEZ-UHFFFAOYSA-N -2 1 381.362 0.966 20 10 GCCDML CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2nnc(CCC(=O)[O-])s2)c1 ZINC000738163934 600268596 /nfs/dbraw/zinc/26/85/96/600268596.db2.gz LIJVDHQJZRCOJW-UHFFFAOYSA-N -2 1 386.411 0.885 20 10 GCCDML CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c1 ZINC000776434425 641094750 /nfs/dbraw/zinc/09/47/50/641094750.db2.gz FBEAJGXPWKCMNT-UHFFFAOYSA-N -2 1 386.407 0.799 20 10 GCCDML CNS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)cc1 ZINC000797430749 641568942 /nfs/dbraw/zinc/56/89/42/641568942.db2.gz ABUFCRZTLCUGNV-UHFFFAOYSA-N -2 1 388.427 0.400 20 10 GCCDML C[C@@H](O)[C@@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000839799767 640744839 /nfs/dbraw/zinc/74/48/39/640744839.db2.gz BHSNXWPFULENRB-BXKDBHETSA-N -2 1 386.451 0.726 20 10 GCCDML CNS(=O)(=O)c1cc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)ccc1[O-] ZINC000790407324 641413398 /nfs/dbraw/zinc/41/33/98/641413398.db2.gz KPVZUWTXINMJMI-UHFFFAOYSA-N -2 1 375.384 0.127 20 10 GCCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1C[C@H](O)C[C@H]1CO ZINC000366633324 1194960247 /nfs/dbraw/zinc/96/02/47/1194960247.db2.gz RUQYPILONZLGTB-NWDGAFQWSA-N -2 1 398.462 0.822 20 10 GCCDML CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccc(-n3nn[n-]c3=O)cc2)c1 ZINC000788621250 1205427208 /nfs/dbraw/zinc/42/72/08/1205427208.db2.gz KRGHOCNQKXQLRL-UHFFFAOYSA-N -2 1 390.381 0.697 20 10 GCCDML COC[C@@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000270133111 530257077 /nfs/dbraw/zinc/25/70/77/530257077.db2.gz SYNKYUFNOIEGCC-NSHDSACASA-N -2 1 386.451 0.992 20 10 GCCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1CCNC(=O)C1 ZINC000751058545 640373573 /nfs/dbraw/zinc/37/35/73/640373573.db2.gz DZKRRAXLSZUJMR-UHFFFAOYSA-N -2 1 381.435 0.827 20 10 GCCDML Cn1nnc(CNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])n1 ZINC000787854212 1205404890 /nfs/dbraw/zinc/40/48/90/1205404890.db2.gz OVZFEKQWKZVPBE-UHFFFAOYSA-N -2 1 394.438 0.708 20 10 GCCDML CNC(=O)[C@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000788182485 1205415381 /nfs/dbraw/zinc/41/53/81/1205415381.db2.gz JAXPAMFHVONMCO-GFCCVEGCSA-N -2 1 399.450 0.091 20 10 GCCDML Cn1cc(-c2csc([N-]S(=O)(=O)c3ccc(-c4nnn[n-]4)nc3)n2)cn1 ZINC000822604290 599233805 /nfs/dbraw/zinc/23/38/05/599233805.db2.gz BVWYEVJCBRDKOK-UHFFFAOYSA-N -2 1 389.426 0.920 20 10 GCCDML Cn1cc(-c2csc([N-]S(=O)(=O)c3ccc(-c4nn[n-]n4)nc3)n2)cn1 ZINC000822604290 599233807 /nfs/dbraw/zinc/23/38/07/599233807.db2.gz BVWYEVJCBRDKOK-UHFFFAOYSA-N -2 1 389.426 0.920 20 10 GCCDML NC(=O)COCCNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000771040755 1202122021 /nfs/dbraw/zinc/12/20/21/1202122021.db2.gz MNJRUHGVLZLZLM-UHFFFAOYSA-N -2 1 399.450 0.486 20 10 GCCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1C[C@H](O)[C@@H](O)C1 ZINC000862581750 641198309 /nfs/dbraw/zinc/19/83/09/641198309.db2.gz BLSSVFPKQGNTJH-STQMWFEESA-N -2 1 384.435 0.432 20 10 GCCDML CNC(=O)[C@@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000788182487 1205415498 /nfs/dbraw/zinc/41/54/98/1205415498.db2.gz JAXPAMFHVONMCO-LBPRGKRZSA-N -2 1 399.450 0.091 20 10 GCCDML O=C([O-])c1cc(C(=O)NCC(=O)c2ccc([O-])c(O)c2)cc(S(=O)(=O)[O-])c1 ZINC001189933875 1206022903 /nfs/dbraw/zinc/02/29/03/1206022903.db2.gz OBOFHIXJDAZRHT-UHFFFAOYSA-N -3 1 395.345 0.655 20 10 GCCDML COC[C@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000270133108 530257065 /nfs/dbraw/zinc/25/70/65/530257065.db2.gz SYNKYUFNOIEGCC-LLVKDONJSA-N -2 1 386.451 0.992 20 10 GCCDML Cn1nnnc1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000789913804 1205451054 /nfs/dbraw/zinc/45/10/54/1205451054.db2.gz YGLPFAYBMVLJDE-UHFFFAOYSA-N -2 1 394.438 0.708 20 10 GCCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1CC(CO)(CO)C1 ZINC001177499643 1205770921 /nfs/dbraw/zinc/77/09/21/1205770921.db2.gz XLSYSCMURSADOB-UHFFFAOYSA-N -2 1 398.462 0.681 20 10 GCCDML COCCN1C(=O)C(=CNCc2ccc(OC)c(C(=O)[O-])c2)C(=O)[N-]C1=S ZINC001599240348 998027692 /nfs/dbraw/zinc/02/76/92/998027692.db2.gz BXNQZBJGHSUKEH-FMIVXFBMSA-N -2 1 393.421 0.257 20 10 GCCDML CNS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000392298807 677371181 /nfs/dbraw/zinc/37/11/81/677371181.db2.gz XXIIVZWQNSIHEI-UHFFFAOYSA-N -2 1 386.407 0.799 20 10 GCCDML O=C(NC1=NCC(=O)N1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000751063752 640373677 /nfs/dbraw/zinc/37/36/77/640373677.db2.gz QUSVQROQNYCLMM-UHFFFAOYSA-N -2 1 380.407 0.470 20 10 GCCDML O=C(N[C@H]1CNC(=O)C1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000755919560 640477769 /nfs/dbraw/zinc/47/77/69/640477769.db2.gz QLZUBRXZFIPOPH-SNVBAGLBSA-N -2 1 381.435 0.873 20 10 GCCDML CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)ccc1[O-] ZINC000790408323 641413900 /nfs/dbraw/zinc/41/39/00/641413900.db2.gz WCKQWYYERZKSNS-UHFFFAOYSA-N -3 1 386.407 0.799 20 10 GCCDML O=C(CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])NCCO ZINC000769998021 1202081318 /nfs/dbraw/zinc/08/13/18/1202081318.db2.gz OECFTJGLUIWHRA-UHFFFAOYSA-N -2 1 399.450 0.093 20 10 GCCDML O=C([O-])COc1ccc(OCC(=O)NCC(=O)c2ccc([O-])c(O)c2)cc1 ZINC001183911034 1205902904 /nfs/dbraw/zinc/90/29/04/1205902904.db2.gz CPYDMGNJDWUURV-UHFFFAOYSA-N -2 1 375.333 0.939 20 10 GCCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1C[C@@H](O)C[C@H]1CO ZINC000274830022 1184397075 /nfs/dbraw/zinc/39/70/75/1184397075.db2.gz RUQYPILONZLGTB-RYUDHWBXSA-N -2 1 398.462 0.822 20 10 GCCDML