smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]1(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CCOC1 ZINC000770115682 1078736421 /nfs/dbraw/zinc/73/64/21/1078736421.db2.gz ILDCRJHAOBCILY-SFHVURJKSA-N -2 3 421.431 2.010 20 10 HECDHL C[C@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])[C@@H](C)CN1C ZINC000770161574 1078759972 /nfs/dbraw/zinc/75/99/72/1078759972.db2.gz GPWPVRMGWHVLGG-STQMWFEESA-N -2 3 409.533 2.419 20 10 HECDHL O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCCCO1 ZINC000785861274 1080285771 /nfs/dbraw/zinc/28/57/71/1080285771.db2.gz SILMKUZQHGWYLM-UHFFFAOYSA-N -2 3 407.404 2.269 20 10 HECDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cncc(Cl)c2)cc1OC ZINC000768266600 1080450033 /nfs/dbraw/zinc/45/00/33/1080450033.db2.gz WDUKEPRUHAEMPI-UHFFFAOYSA-N -2 3 405.885 2.306 20 10 HECDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)cc1 ZINC000768498975 1080594090 /nfs/dbraw/zinc/59/40/90/1080594090.db2.gz MGJVWPDGSASDIH-UHFFFAOYSA-N -2 3 402.425 2.086 20 10 HECDHL C[C@@]1(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CCOC1 ZINC000770115681 1078736378 /nfs/dbraw/zinc/73/63/78/1078736378.db2.gz ILDCRJHAOBCILY-GOSISDBHSA-N -2 3 421.431 2.010 20 10 HECDHL C[C@@H]1CN(C)[C@@H](C)CN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000770161571 1078760209 /nfs/dbraw/zinc/76/02/09/1078760209.db2.gz GPWPVRMGWHVLGG-QWHCGFSZSA-N -2 3 409.533 2.419 20 10 HECDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)cc1C ZINC000768499207 1080593825 /nfs/dbraw/zinc/59/38/25/1080593825.db2.gz QIZVOFWOGCEMBQ-UHFFFAOYSA-N -2 3 416.452 2.395 20 10 HECDHL CN1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C(C)(C)C1 ZINC000770156059 1078757163 /nfs/dbraw/zinc/75/71/63/1078757163.db2.gz FXXFCCVISZWQHB-UHFFFAOYSA-N -2 3 409.533 2.421 20 10 HECDHL C[C@@H]1[C@H](C)N(C)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000771404438 1079324857 /nfs/dbraw/zinc/32/48/57/1079324857.db2.gz JBFRSNQCTIBNEF-QWHCGFSZSA-N -2 3 409.533 2.419 20 10 HECDHL CC(=O)C[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000770087926 1078713808 /nfs/dbraw/zinc/71/38/08/1078713808.db2.gz TXAPFCYIRMKZRO-LLVKDONJSA-N -2 3 421.431 2.199 20 10 HECDHL COCC(C)(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000769757819 1078542857 /nfs/dbraw/zinc/54/28/57/1078542857.db2.gz FYOSYEKGSFJKJZ-UHFFFAOYSA-N -2 3 423.447 2.256 20 10 HECDHL COCC1(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CC1 ZINC000770016669 1078687567 /nfs/dbraw/zinc/68/75/67/1078687567.db2.gz PVFASOHMDHTWIK-UHFFFAOYSA-N -2 3 421.431 2.010 20 10 HECDHL Cn1nccc1NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000769741813 1078555903 /nfs/dbraw/zinc/55/59/03/1078555903.db2.gz NSICYSGWXLLMBB-UHFFFAOYSA-N -2 3 417.403 2.087 20 10 HECDHL CCn1nc(C)c(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)CC)c(OC)c2)c1C ZINC000741650425 1076575733 /nfs/dbraw/zinc/57/57/33/1076575733.db2.gz ZWSXTODOQSTBQK-UHFFFAOYSA-N -2 3 416.525 2.091 20 10 HECDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)cc1OC ZINC000768882302 1080830675 /nfs/dbraw/zinc/83/06/75/1080830675.db2.gz NWHYMCQVSOVGPK-UHFFFAOYSA-N -2 3 421.478 2.227 20 10 HECDHL CCC[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])c1nnn[n-]1 ZINC000769958688 1078651791 /nfs/dbraw/zinc/65/17/91/1078651791.db2.gz ZOTACPPQEVRCNE-GFCCVEGCSA-N -3 3 422.492 2.039 20 10 HECDHL CCC[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])c1nn[n-]n1 ZINC000769958688 1078651808 /nfs/dbraw/zinc/65/18/08/1078651808.db2.gz ZOTACPPQEVRCNE-GFCCVEGCSA-N -3 3 422.492 2.039 20 10 HECDHL Cc1c[nH]c(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])n1 ZINC000771036112 1079111921 /nfs/dbraw/zinc/11/19/21/1079111921.db2.gz FGSJOJKVGLXQCT-UHFFFAOYSA-N -2 3 417.403 2.385 20 10 HECDHL O=C(Nc1cncnc1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000768626351 1080662237 /nfs/dbraw/zinc/66/22/37/1080662237.db2.gz YLMORNKJBPLGEU-UHFFFAOYSA-N -2 3 415.387 2.144 20 10 HECDHL CCC[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])c1nnn[n-]1 ZINC000769958690 1078651965 /nfs/dbraw/zinc/65/19/65/1078651965.db2.gz ZOTACPPQEVRCNE-LBPRGKRZSA-N -3 3 422.492 2.039 20 10 HECDHL CCC[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])c1nn[n-]n1 ZINC000769958690 1078651970 /nfs/dbraw/zinc/65/19/70/1078651970.db2.gz ZOTACPPQEVRCNE-LBPRGKRZSA-N -3 3 422.492 2.039 20 10 HECDHL C[C@@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])[C@H](C)CN1C ZINC000770161567 1078759996 /nfs/dbraw/zinc/75/99/96/1078759996.db2.gz GPWPVRMGWHVLGG-CHWSQXEVSA-N -2 3 409.533 2.419 20 10 HECDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cnn(C(C)C)c2)cc1OC ZINC000741647337 1076569150 /nfs/dbraw/zinc/56/91/50/1076569150.db2.gz BUJLCDLFPDHDKH-UHFFFAOYSA-N -2 3 402.498 2.035 20 10 HECDHL CCCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)cc1 ZINC000768506379 1080597082 /nfs/dbraw/zinc/59/70/82/1080597082.db2.gz QMJKFMKEWPEHPJ-UHFFFAOYSA-N -2 3 416.452 2.476 20 10 HECDHL O=C(Nc1cnoc1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000769740138 1078554544 /nfs/dbraw/zinc/55/45/44/1078554544.db2.gz DKBUSKADUDIFGV-UHFFFAOYSA-N -2 3 404.360 2.342 20 10 HECDHL C[C@@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])[C@@H](C)CN1C ZINC000770161569 1078760035 /nfs/dbraw/zinc/76/00/35/1078760035.db2.gz GPWPVRMGWHVLGG-OLZOCXBDSA-N -2 3 409.533 2.419 20 10 HECDHL C[C@@H]1[C@@H](C)N(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCN1C ZINC000771403882 1079324413 /nfs/dbraw/zinc/32/44/13/1079324413.db2.gz JBFRSNQCTIBNEF-CHWSQXEVSA-N -2 3 409.533 2.419 20 10 HECDHL C[C@H]1[C@H](C)N(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCN1C ZINC000771404439 1079324716 /nfs/dbraw/zinc/32/47/16/1079324716.db2.gz JBFRSNQCTIBNEF-STQMWFEESA-N -2 3 409.533 2.419 20 10 HECDHL C[C@@H]1[C@H](C)N(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCN1C ZINC000771404437 1079324739 /nfs/dbraw/zinc/32/47/39/1079324739.db2.gz JBFRSNQCTIBNEF-OLZOCXBDSA-N -2 3 409.533 2.419 20 10 HECDHL CC(=O)C[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000770087927 1078713879 /nfs/dbraw/zinc/71/38/79/1078713879.db2.gz TXAPFCYIRMKZRO-NSHDSACASA-N -2 3 421.431 2.199 20 10 HECDHL