smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000002101132 551762255 /nfs/dbraw/zinc/76/22/55/551762255.db2.gz IIBLIZYQVHXCIO-UHFFFAOYSA-N -2 0 570.561 4.897 50 5 KJBARL O=C([O-])c1cc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)[O-])c2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002894220 552211902 /nfs/dbraw/zinc/21/19/02/552211902.db2.gz HVFKDKMTOCUTNO-UHFFFAOYSA-N -2 0 584.497 4.995 50 5 KJBARL O=C([O-])c1cc(NC(=O)c2cccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)c2)cc(C(=O)[O-])c1 ZINC000002908742 552213536 /nfs/dbraw/zinc/21/35/36/552213536.db2.gz OILMNFUYQAUFTL-UHFFFAOYSA-N -2 0 567.466 4.836 50 5 KJBARL O=C([O-])c1cc(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)[O-])c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002924846 552222380 /nfs/dbraw/zinc/22/23/80/552222380.db2.gz ZWGBVAWFBVFWKP-UHFFFAOYSA-N -2 0 584.497 4.995 50 5 KJBARL O=C([O-])c1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)c1 ZINC000002981389 552250205 /nfs/dbraw/zinc/25/02/05/552250205.db2.gz NZTIINYZEGQGOK-UHFFFAOYSA-N -2 0 568.498 4.748 50 5 KJBARL O=C([O-])c1ccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000003142749 552295042 /nfs/dbraw/zinc/29/50/42/552295042.db2.gz GBZZQSCHHVWDSZ-UHFFFAOYSA-N -2 0 568.498 4.748 50 5 KJBARL O=C([O-])c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)cc1C(=O)[O-] ZINC000003142770 552295066 /nfs/dbraw/zinc/29/50/66/552295066.db2.gz UTGWFUSSCONHOU-UHFFFAOYSA-N -2 0 552.451 4.815 50 5 KJBARL O=C([O-])c1ccccc1NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000003142802 552295329 /nfs/dbraw/zinc/29/53/29/552295329.db2.gz AXRGITRCVOBNGH-UHFFFAOYSA-N -2 0 568.498 4.748 50 5 KJBARL O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000003244492 552319873 /nfs/dbraw/zinc/31/98/73/552319873.db2.gz ZYMLXCKKUQPZEQ-UHFFFAOYSA-N -2 0 579.659 4.676 50 5 KJBARL O=C([O-])c1cc(Cc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(=O)[O-])c2)ccc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000003665323 552408715 /nfs/dbraw/zinc/40/87/15/552408715.db2.gz MEUQDIYTPKRQMW-UHFFFAOYSA-N -2 0 584.497 4.995 50 5 KJBARL COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c(S(=O)(=O)[O-])c4C)c(S(=O)(=O)[O-])c3C ZINC000004208897 552448942 /nfs/dbraw/zinc/44/89/42/552448942.db2.gz BKSMKFMVZKTJRH-UHFFFAOYSA-N -2 0 698.776 4.808 50 5 KJBARL Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(S(=O)(=O)[O-])c4C)c(S(=O)(=O)[O-])c3C ZINC000004208898 552448880 /nfs/dbraw/zinc/44/88/80/552448880.db2.gz FRHKCWFANXHWTQ-UHFFFAOYSA-N -4 0 670.722 4.631 50 5 KJBARL Cc1ccc([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)[N-]c4ccc(C)cc4)cc2[N+](=O)[O-])C3=O)cc1 ZINC000005344907 552497669 /nfs/dbraw/zinc/49/76/69/552497669.db2.gz HONYXPWWLPJXPJ-UHFFFAOYSA-N -2 0 608.610 4.933 50 5 KJBARL Cc1cccc([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)[N-]c4cccc(C)c4)cc2[N+](=O)[O-])C3=O)c1 ZINC000005344952 552497648 /nfs/dbraw/zinc/49/76/48/552497648.db2.gz NKCAKXBTHQQPLO-UHFFFAOYSA-N -2 0 608.610 4.933 50 5 KJBARL Cc1ccccc1[N-]S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)[N-]c3ccccc3C)cc1[N+](=O)[O-])C2=O ZINC000006088951 552531006 /nfs/dbraw/zinc/53/10/06/552531006.db2.gz CODORGQZHHIEFR-UHFFFAOYSA-N -2 0 608.610 4.933 50 5 KJBARL O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000014360259 553513835 /nfs/dbraw/zinc/51/38/35/553513835.db2.gz BOEQDPLDORBVOQ-UHFFFAOYSA-N -2 0 502.357 4.503 50 5 KJBARL COc1cc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])c([O-])c([N+](=O)[O-])c1 ZINC000015016911 553526281 /nfs/dbraw/zinc/52/62/81/553526281.db2.gz VSINIEHZMVWXDT-UHFFFAOYSA-N -3 0 501.451 4.848 50 5 KJBARL Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(Cl)cc1Cl ZINC000029749235 553851555 /nfs/dbraw/zinc/85/15/55/553851555.db2.gz OOFPEJIPRSQRAE-UHFFFAOYSA-N -2 0 524.338 4.961 50 5 KJBARL O=C([O-])c1ccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000059821493 554431302 /nfs/dbraw/zinc/43/13/02/554431302.db2.gz HXZZZKRXDKLPLG-UHFFFAOYSA-N -2 0 568.498 4.748 50 5 KJBARL CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c-2cc1C ZINC000068568894 554539557 /nfs/dbraw/zinc/53/95/57/554539557.db2.gz ZTFBWHOIQNNLGY-MEFGMAGPSA-N -2 0 530.624 4.667 50 5 KJBARL O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4ccc([N+](=O)[O-])cc4)s3)s2)cc1 ZINC000095704687 553709447 /nfs/dbraw/zinc/70/94/47/553709447.db2.gz BUOGSMRJGNLFEA-UHFFFAOYSA-N -2 0 566.620 4.895 50 5 KJBARL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)ccc1Cl ZINC000096022746 553722611 /nfs/dbraw/zinc/72/26/11/553722611.db2.gz FZTVPDXXTDKQIP-UHFFFAOYSA-N -2 0 618.078 4.993 50 5 KJBARL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2OCCOCCOc2ccccc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000096022804 553722772 /nfs/dbraw/zinc/72/27/72/553722772.db2.gz BVJPYNRQXXCWAP-UHFFFAOYSA-N -2 0 658.667 4.579 50 5 KJBARL Cc1nc([N-]c2nnc(-c3ccccc3[S-])o2)sc1C(=O)C=C([O-])C(=O)Nc1ccc(C)cc1[N+](=O)[O-] ZINC000100721950 554455907 /nfs/dbraw/zinc/45/59/07/554455907.db2.gz NEODKLRKLQHREE-UHFFFAOYSA-N -3 0 538.567 4.531 50 5 KJBARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000102403944 554920299 /nfs/dbraw/zinc/92/02/99/554920299.db2.gz UWCPSEMXBPIRSW-UHFFFAOYSA-N -2 0 567.510 4.652 50 5 KJBARL O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000102999349 555199008 /nfs/dbraw/zinc/19/90/08/555199008.db2.gz WHFMRBAZYGIOOO-UHFFFAOYSA-N -2 0 594.052 4.559 50 5 KJBARL O=C(Nc1cc(C(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N+](=O)[O-])c2)ccc1[O-])c1ccccc1[N+](=O)[O-] ZINC000109439632 571429310 /nfs/dbraw/zinc/42/93/10/571429310.db2.gz LWIPWRCQTYJVJS-UHFFFAOYSA-N -2 0 542.460 4.650 50 5 KJBARL O=C([O-])c1cc(Cc2ccc(NC(=O)COc3cccc([N+](=O)[O-])c3)c(C(=O)[O-])c2)ccc1NC(=O)COc1cccc([N+](=O)[O-])c1 ZINC000150386164 571469276 /nfs/dbraw/zinc/46/92/76/571469276.db2.gz JLXRXKMZSSZTRH-UHFFFAOYSA-N -2 0 644.549 4.525 50 5 KJBARL O=C([O-])c1cc(-c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c(C(=O)[O-])c2)ccc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000150473250 571510306 /nfs/dbraw/zinc/51/03/06/571510306.db2.gz JSYPQTMUUFPOAB-UHFFFAOYSA-N -2 0 630.522 4.601 50 5 KJBARL O=C([O-])c1cc(-c2ccc(NC(=O)COc3cccc([N+](=O)[O-])c3)c(C(=O)[O-])c2)ccc1NC(=O)COc1cccc([N+](=O)[O-])c1 ZINC000150473254 571510281 /nfs/dbraw/zinc/51/02/81/571510281.db2.gz HDDYCILSDVCYIU-UHFFFAOYSA-N -2 0 630.522 4.601 50 5 KJBARL Cc1sc([N-]c2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)o2)nc1C([O-])=CC(=O)Cc1nc2ccc(Cl)cc2[nH]c1=O ZINC000198716021 571568698 /nfs/dbraw/zinc/56/86/98/571568698.db2.gz JJKCLEZGARQEBZ-UHFFFAOYSA-N -2 0 624.979 4.644 50 5 KJBARL