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-])c1cccc2c1C(=O)c1c([O-])cccc1C2=O ZINC000005189697 304265643 /nfs/dbraw/zinc/26/56/43/304265643.db2.gz YDJMJBJEOLHHCN-UHFFFAOYSA-N -2 3 268.224 1.866 40 10 CDCBHL CS(=O)(=O)c1nc(N=Nc2ccc([O-])cc2)n[n-]1 ZINC000102418323 1174667414 /nfs/dbraw/zinc/66/74/14/1174667414.db2.gz VBNXSGLQDVTGKB-QXMHVHEDSA-N -2 3 267.270 1.329 40 10 CDCBHL O=C([O-])c1ccc2c(c1)C(=O)c1c([O-])ccc(O)c1C2=O ZINC000005664846 304252323 /nfs/dbraw/zinc/25/23/23/304252323.db2.gz SNCNNTCAGLDHKT-UHFFFAOYSA-N -2 3 284.223 1.571 40 10 CDCBHL O=C([O-])c1ccc2c(c1)C(=O)c1c(O)ccc([O-])c1C2=O ZINC000005664846 304252325 /nfs/dbraw/zinc/25/23/25/304252325.db2.gz SNCNNTCAGLDHKT-UHFFFAOYSA-N -2 3 284.223 1.571 40 10 CDCBHL O=c1nc(C=Cc2ccc(O)c(O)c2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000108720584 186228616 /nfs/dbraw/zinc/22/86/16/186228616.db2.gz ZNSMTJOKJJTDCB-IWQZZHSRSA-N -2 3 291.219 1.378 40 10 CDCBHL O=S1(=O)c2cc([O-])c(O)cc2C([O-])=C1c1ccccc1 ZINC000005489688 356054853 /nfs/dbraw/zinc/05/48/53/356054853.db2.gz OTVWLMVAISAZBX-AWEZNQCLSA-N -2 3 290.296 1.809 40 10 CDCBHL O=S1(=O)c2cc(O)c([O-])cc2C([O-])=C1c1ccccc1 ZINC000005489688 356054858 /nfs/dbraw/zinc/05/48/58/356054858.db2.gz OTVWLMVAISAZBX-AWEZNQCLSA-N -2 3 290.296 1.809 40 10 CDCBHL COc1cc(C=O)cc(CN2CCC(C(=O)[O-])CC2)c1[O-] ZINC000216836865 262341202 /nfs/dbraw/zinc/34/12/02/262341202.db2.gz RGFSZDDQBZBYOZ-UHFFFAOYSA-N -2 3 293.319 1.510 40 10 CDCBHL Nc1nc[n-]c2nc(N=NSCCC(=O)[O-])nc1-2 ZINC000001682622 355946848 /nfs/dbraw/zinc/94/68/48/355946848.db2.gz JTHFLGHXSPHRAP-CCEZHUSRSA-N -2 3 267.274 1.142 40 10 CDCBHL Nc1[n-]cnc2nc(N=NSCCC(=O)[O-])nc1-2 ZINC000001682622 355946849 /nfs/dbraw/zinc/94/68/49/355946849.db2.gz JTHFLGHXSPHRAP-CCEZHUSRSA-N -2 3 267.274 1.142 40 10 CDCBHL O=S(=O)(c1ccc([O-])cc1)c1ccc([O-])c(O)c1 ZINC000115927621 348742367 /nfs/dbraw/zinc/74/23/67/348742367.db2.gz OIAHFNSAOGZMIJ-UHFFFAOYSA-N -2 3 266.274 1.636 40 10 CDCBHL Nc1nc[n-]c2nc(N=NSCCC(=O)[O-])nc1-2 ZINC000017312808 356459069 /nfs/dbraw/zinc/45/90/69/356459069.db2.gz JTHFLGHXSPHRAP-PFONDFGASA-N -2 3 267.274 1.142 40 10 CDCBHL Nc1[n-]cnc2nc(N=NSCCC(=O)[O-])nc1-2 ZINC000017312808 356459074 /nfs/dbraw/zinc/45/90/74/356459074.db2.gz JTHFLGHXSPHRAP-PFONDFGASA-N -2 3 267.274 1.142 40 10 CDCBHL O=C([O-])[C@@H]1CN[C@H](c2cc(Cl)ccc2[O-])S1 ZINC000000031872 364100513 /nfs/dbraw/zinc/10/05/13/364100513.db2.gz HPKDTYMOOPBZLD-IUCAKERBSA-N -2 3 259.714 1.834 40 10 CDCBHL O=C([O-])[C@H]1CN[C@@H](c2cc(Cl)ccc2[O-])S1 ZINC000008306441 170329811 /nfs/dbraw/zinc/32/98/11/170329811.db2.gz HPKDTYMOOPBZLD-RKDXNWHRSA-N -2 3 259.714 1.834 40 10 CDCBHL O=C(C(=O)c1ccc([O-])c(O)c1)c1ccc([O-])c(O)c1 ZINC000001675321 373658042 /nfs/dbraw/zinc/65/80/42/373658042.db2.gz SBUXQLGVTMAJSE-UHFFFAOYSA-N -2 3 274.228 1.575 40 10 CDCBHL CS(=O)(=O)c1nc(N=Nc2ccc([O-])cc2)n[n-]1 ZINC000004539158 363243204 /nfs/dbraw/zinc/24/32/04/363243204.db2.gz VBNXSGLQDVTGKB-VAWYXSNFSA-N -2 3 267.270 1.329 40 10 CDCBHL O=C([O-])[C@@H]1CN[C@@H](c2cc(Cl)ccc2[O-])S1 ZINC000008306443 170329767 /nfs/dbraw/zinc/32/97/67/170329767.db2.gz HPKDTYMOOPBZLD-DTWKUNHWSA-N -2 3 259.714 1.834 40 10 CDCBHL O=S1(=O)c2cc([O-])c(O)cc2C([O-])=C1c1ccccc1 ZINC000005487937 356054771 /nfs/dbraw/zinc/05/47/71/356054771.db2.gz OTVWLMVAISAZBX-CQSZACIVSA-N -2 3 290.296 1.809 40 10 CDCBHL O=S1(=O)c2cc(O)c([O-])cc2C([O-])=C1c1ccccc1 ZINC000005487937 356054778 /nfs/dbraw/zinc/05/47/78/356054778.db2.gz OTVWLMVAISAZBX-CQSZACIVSA-N -2 3 290.296 1.809 40 10 CDCBHL O=Cc1cc(O)c([O-])c([C@H]2NC(=O)c3c2cccc3[O-])c1 ZINC000514287873 390882272 /nfs/dbraw/zinc/88/22/72/390882272.db2.gz FUOMAJGQXWPKJT-ZDUSSCGKSA-N -2 3 285.255 1.449 40 10 biogenic,in-vitro CDCBHL O=C(c1cc(O)c([O-])c(O)c1)c1ccc(O)cc1[O-] ZINC000003845149 356011210 /nfs/dbraw/zinc/01/12/10/356011210.db2.gz WXVVTEIKTFLYCK-UHFFFAOYSA-N -2 3 262.217 1.446 40 10 CDCBHL O=C(c1cc(O)c([O-])c(O)c1)c1ccc([O-])cc1[O-] ZINC000003845149 356011212 /nfs/dbraw/zinc/01/12/12/356011212.db2.gz WXVVTEIKTFLYCK-UHFFFAOYSA-N -3 3 262.217 1.446 40 10 CDCBHL O=C1c2cc([O-])ccc2C(=O)c2c(O)ccc([O-])c21 ZINC000005699361 285015995 /nfs/dbraw/zinc/01/59/95/285015995.db2.gz FDXKFCSGFMVEEG-UHFFFAOYSA-N -2 3 256.213 1.579 40 10 in-vitro CDCBHL O=C1c2ccc([O-])cc2C(=O)c2c(O)ccc([O-])c21 ZINC000005699361 285015996 /nfs/dbraw/zinc/01/59/96/285015996.db2.gz FDXKFCSGFMVEEG-UHFFFAOYSA-N -2 3 256.213 1.579 40 10 in-vitro CDCBHL O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=C[O-] ZINC000100944469 358838169 /nfs/dbraw/zinc/83/81/69/358838169.db2.gz QYWOYXJHDPCDJW-YVMONPNESA-N -2 3 266.640 1.365 40 10 CDCBHL O=Cc1cc(O)c([O-])c([C@@H]2NC(=O)c3c2cccc3[O-])c1 ZINC000514287868 390882131 /nfs/dbraw/zinc/88/21/31/390882131.db2.gz FUOMAJGQXWPKJT-CYBMUJFWSA-N -2 3 285.255 1.449 40 10 biogenic,in-vitro CDCBHL O=C1c2ccc([O-])c(O)c2C(=O)c2cccc([O-])c21 ZINC000005699362 285015987 /nfs/dbraw/zinc/01/59/87/285015987.db2.gz FMRLRBCECZNJNN-UHFFFAOYSA-N -2 3 256.213 1.579 40 10 CDCBHL O=C(C(=O)c1ccc([O-])cc1[O-])c1ccc([O-])cc1[O-] ZINC000001587804 390140010 /nfs/dbraw/zinc/14/00/10/390140010.db2.gz NGWYJYHAFLMHNW-UHFFFAOYSA-N -4 3 274.228 1.575 40 10 biogenic,in-vitro CDCBHL O=C([O-])Cc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000005706634 304089446 /nfs/dbraw/zinc/08/94/46/304089446.db2.gz CXQXBBPQPHBITA-UHFFFAOYSA-N -2 3 282.251 1.795 40 10 CDCBHL O=C1c2ccc([O-])c(O)c2C(=O)c2ccc([O-])cc21 ZINC000005699358 374371658 /nfs/dbraw/zinc/37/16/58/374371658.db2.gz QWPVOAUJFKGLQA-UHFFFAOYSA-N -2 3 256.213 1.579 40 10 in-vitro CDCBHL O=C(c1ccc(O)cc1[O-])c1ccc(O)c(O)c1[O-] ZINC000003845152 169915425 /nfs/dbraw/zinc/91/54/25/169915425.db2.gz GBQZZLQKUYLGFT-UHFFFAOYSA-N -2 3 262.217 1.446 40 10 CDCBHL CN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)C(=O)[N-]C1=S ZINC000408914856 289790318 /nfs/dbraw/zinc/79/03/18/289790318.db2.gz ZFRKCKJOHCGLOU-QPJJXVBHSA-N -2 3 296.735 1.302 40 10 CDCBHL O=C([O-])[C@H]1CN[C@H](c2cc(Cl)ccc2[O-])S1 ZINC000008306442 170329966 /nfs/dbraw/zinc/32/99/66/170329966.db2.gz HPKDTYMOOPBZLD-BDAKNGLRSA-N -2 3 259.714 1.834 40 10 CDCBHL