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([N-]c1nnc(-c2ccc(Br)cc2)o1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009275155 569518399 /nfs/dbraw/zinc/51/83/99/569518399.db2.gz KGEYVMMLOILNML-UHFFFAOYSA-N -1 1 445.254 4.874 50 5 IJBAMM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)ccc1[N+](=O)[O-] ZINC000009703320 569561286 /nfs/dbraw/zinc/56/12/86/569561286.db2.gz OYAVDBLYCRIELI-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)c1[N+](=O)[O-] ZINC000021112461 526459748 /nfs/dbraw/zinc/45/97/48/526459748.db2.gz SULUUTVWEGVYFS-UXBLZVDNSA-N -1 1 433.873 4.824 50 5 IJBAMM COc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)cc1[N+](=O)[O-] ZINC000001210773 568737570 /nfs/dbraw/zinc/73/75/70/568737570.db2.gz XOWYCJXLIQDTKB-UHFFFAOYSA-N -1 1 433.420 4.986 50 5 IJBAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c1C ZINC000009355967 569525304 /nfs/dbraw/zinc/52/53/04/569525304.db2.gz OQROUQPADMULFN-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM COc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000009413808 569531840 /nfs/dbraw/zinc/53/18/40/569531840.db2.gz ZDGFBHXNQBOJGF-UHFFFAOYSA-N -1 1 431.404 4.854 50 5 IJBAMM Cc1ccc(NC(=O)Nc2ccccc2)cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000032926279 556655373 /nfs/dbraw/zinc/65/53/73/556655373.db2.gz MDSJZESGMFQYMZ-UHFFFAOYSA-N -1 1 440.481 4.656 50 5 IJBAMM Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000001196138 568736595 /nfs/dbraw/zinc/73/65/95/568736595.db2.gz RXRSTUJPCCMFCL-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000016115378 568870892 /nfs/dbraw/zinc/87/08/92/568870892.db2.gz PPDZULCDUONBAO-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1cc(Cl)ccc1[O-] ZINC000095470814 569371667 /nfs/dbraw/zinc/37/16/67/569371667.db2.gz XLWRXEHSEVOGHP-UHFFFAOYSA-N -1 1 447.628 4.670 50 5 IJBAMM Cc1nn(Cc2cccc(-c3n[n-]c(=S)n3CCc3ccccc3)c2)c(C)c1[N+](=O)[O-] ZINC000002793638 569421512 /nfs/dbraw/zinc/42/15/12/569421512.db2.gz ZDGZUIKLKHPGDU-UHFFFAOYSA-N -1 1 434.525 4.620 50 5 IJBAMM O=C(Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002983405 569433711 /nfs/dbraw/zinc/43/37/11/569433711.db2.gz ORHOSZJHKWKAOY-UHFFFAOYSA-N -1 1 442.699 4.813 50 5 IJBAMM Cc1cc2nc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3[O-])oc2c(C)c1 ZINC000009340213 569523846 /nfs/dbraw/zinc/52/38/46/569523846.db2.gz FSNWMGJSBKTZHN-UHFFFAOYSA-N -1 1 433.420 4.743 50 5 IJBAMM CCOC(=O)c1cc([N+](=O)[O-])sc1[N-]C(=O)c1c(C)onc1-c1ccccc1Cl ZINC000035586227 521448889 /nfs/dbraw/zinc/44/88/89/521448889.db2.gz JOPWVVIJNAQPIZ-UHFFFAOYSA-N -1 1 435.845 4.702 50 5 IJBAMM CCc1ccc2oc(-c3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3[O-])nc2c1 ZINC000012651622 524060980 /nfs/dbraw/zinc/06/09/80/524060980.db2.gz NZYBLHRJXJEIDX-UHFFFAOYSA-N -1 1 433.420 4.689 50 5 IJBAMM O=C([N-]c1nnc(COc2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1Cl ZINC000014008909 557278635 /nfs/dbraw/zinc/27/86/35/557278635.db2.gz WBYNKDJMHUVBHG-UHFFFAOYSA-N -1 1 425.253 4.584 50 5 IJBAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1[N+](=O)[O-] ZINC000014359963 557335605 /nfs/dbraw/zinc/33/56/05/557335605.db2.gz JALKGWMRSOBFMB-UHFFFAOYSA-N -1 1 442.537 4.872 50 5 IJBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-] ZINC000004149960 569460437 /nfs/dbraw/zinc/46/04/37/569460437.db2.gz LWNMRAKARAFWFQ-UHFFFAOYSA-N -1 1 428.466 4.605 50 5 IJBAMM Cc1ccc2oc(=O)c3c(C)[n-]c4nn(-c5cc(Cl)ccc5Cl)c(=O)c-4c3c2c1 ZINC000020102568 556980831 /nfs/dbraw/zinc/98/08/31/556980831.db2.gz MEQBWYCZBPPJMA-UHFFFAOYSA-N -1 1 426.259 4.897 50 5 IJBAMM CCn1c2ccc([N+](=O)[O-])cc2nc1-c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000169551292 568954349 /nfs/dbraw/zinc/95/43/49/568954349.db2.gz METDGCANNTXNKA-UHFFFAOYSA-N -1 1 436.493 4.741 50 5 IJBAMM O=C(Nc1ccc([O-])c(-c2nc3ncccc3o2)c1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000008990526 569292708 /nfs/dbraw/zinc/29/27/08/569292708.db2.gz CFXZSITXOWMZEB-UHFFFAOYSA-N -1 1 444.447 4.954 50 5 IJBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C(=O)CC(C)(C)C3 ZINC000004149962 569460411 /nfs/dbraw/zinc/46/04/11/569460411.db2.gz QTNPWKGJUWKPBA-UHFFFAOYSA-N -1 1 428.466 4.605 50 5 IJBAMM COc1ccc([N-]S(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])cc2)cc1Cl ZINC000021112485 524688429 /nfs/dbraw/zinc/68/84/29/524688429.db2.gz YWJQGZFEUJCDKQ-WEVVVXLNSA-N -1 1 449.872 4.524 50 5 IJBAMM CCOC(=O)c1c(-c2ccc(OC)cc2)[n-]c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC ZINC000008386398 569462758 /nfs/dbraw/zinc/46/27/58/569462758.db2.gz NSKVZKWJKZRRPA-UHFFFAOYSA-N -1 1 438.436 4.619 50 5 IJBAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000033154783 556878728 /nfs/dbraw/zinc/87/87/28/556878728.db2.gz ANYQMZZRRJCITC-SXGWCWSVSA-N -1 1 430.463 4.542 50 5 IJBAMM Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cccc1[N+](=O)[O-] ZINC000002851939 569423450 /nfs/dbraw/zinc/42/34/50/569423450.db2.gz PCBQAIJBCHSPRP-UHFFFAOYSA-N -1 1 448.460 4.544 50 5 IJBAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1C ZINC000002887056 569424097 /nfs/dbraw/zinc/42/40/97/569424097.db2.gz CNAIAMHGZZNNOI-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)c1[N+](=O)[O-] ZINC000021112593 526457995 /nfs/dbraw/zinc/45/79/95/526457995.db2.gz YMIBIGKHYIAMBP-BQYQJAHWSA-N -1 1 427.482 4.788 50 5 IJBAMM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(C)c1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001445856 568807219 /nfs/dbraw/zinc/80/72/19/568807219.db2.gz LKJJZJBAJGCRGZ-UHFFFAOYSA-N -1 1 437.292 4.743 50 5 IJBAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000002998838 569434944 /nfs/dbraw/zinc/43/49/44/569434944.db2.gz LWEJDWJMJFMSLL-LDADJPATSA-N -1 1 446.506 4.780 50 5 IJBAMM CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000009128658 569505437 /nfs/dbraw/zinc/50/54/37/569505437.db2.gz LCEPOYFGMIAFIU-UHFFFAOYSA-N -1 1 441.480 4.642 50 5 IJBAMM O=C(Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003214205 562932923 /nfs/dbraw/zinc/93/29/23/562932923.db2.gz GUFDSIDFMZNZRO-UHFFFAOYSA-N -1 1 442.699 4.813 50 5 IJBAMM Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1 ZINC000015685910 568804537 /nfs/dbraw/zinc/80/45/37/568804537.db2.gz WIJIEJXZUYCQLA-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000009545211 569546091 /nfs/dbraw/zinc/54/60/91/569546091.db2.gz JNKZMKGFHHHEFE-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM COc1cccc2c1oc(=O)c1c(C)[n-]c3nn(-c4cc(Cl)ccc4Cl)c(=O)c-3c21 ZINC000020120530 556987517 /nfs/dbraw/zinc/98/75/17/556987517.db2.gz SFZQTSKAIBXLOO-UHFFFAOYSA-N -1 1 442.258 4.597 50 5 IJBAMM Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000027499887 569216437 /nfs/dbraw/zinc/21/64/37/569216437.db2.gz YAGXGAMUMKDBDN-UHFFFAOYSA-N -1 1 434.364 4.578 50 5 IJBAMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C)ccc1C ZINC000002811821 569422934 /nfs/dbraw/zinc/42/29/34/569422934.db2.gz RZXRZBLKARUBQO-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM CCc1cccc([N-]S(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)c1 ZINC000021112610 521771603 /nfs/dbraw/zinc/77/16/03/521771603.db2.gz LOEBCNZFFAWYSM-ZHACJKMWSA-N -1 1 427.482 4.733 50 5 IJBAMM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1nnc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000008670381 562960660 /nfs/dbraw/zinc/96/06/60/562960660.db2.gz HGBFBWJKJFZPAP-UHFFFAOYSA-N -1 1 441.856 4.982 50 5 IJBAMM COc1ccccc1[C@@H](C)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000089909836 569167145 /nfs/dbraw/zinc/16/71/45/569167145.db2.gz OQYATFJIKPLPND-OAHLLOKOSA-N -1 1 427.482 4.577 50 5 IJBAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000027468419 569215212 /nfs/dbraw/zinc/21/52/12/569215212.db2.gz SDKJOKSBCPKKCP-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2C)cc1 ZINC000002879708 569423840 /nfs/dbraw/zinc/42/38/40/569423840.db2.gz JABJAGLQLFVFMF-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000012529169 527256649 /nfs/dbraw/zinc/25/66/49/527256649.db2.gz CVGLOMRMNQBIDW-UHFFFAOYSA-N -1 1 446.872 4.693 50 5 IJBAMM CCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000006142740 568845457 /nfs/dbraw/zinc/84/54/57/568845457.db2.gz BIPWNJYWYFHMFR-UHFFFAOYSA-N -1 1 446.481 4.716 50 5 IJBAMM COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000016732738 569160506 /nfs/dbraw/zinc/16/05/06/569160506.db2.gz PJJUAUMZSXDGSH-YVLHZVERSA-N -1 1 438.490 4.785 50 5 IJBAMM Cc1cc(C)c([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c(C)c1 ZINC000008855026 569479666 /nfs/dbraw/zinc/47/96/66/569479666.db2.gz JTRKVUFIUYMXES-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM CCc1ccc2oc(-c3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3[O-])nc2c1 ZINC000012856584 524060638 /nfs/dbraw/zinc/06/06/38/524060638.db2.gz ABDCBMODMUEVIL-UHFFFAOYSA-N -1 1 433.420 4.932 50 5 IJBAMM CC(C)(C)OC(=O)NCCCC(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1 ZINC000013577178 556526857 /nfs/dbraw/zinc/52/68/57/556526857.db2.gz DUTFTKNXNKWFOZ-UHFFFAOYSA-N -1 1 447.871 4.516 50 5 IJBAMM CC(C)(C)OC(=O)NCCCC(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013577178 556526858 /nfs/dbraw/zinc/52/68/58/556526858.db2.gz DUTFTKNXNKWFOZ-UHFFFAOYSA-N -1 1 447.871 4.516 50 5 IJBAMM COc1cc(C)ccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O ZINC000016212422 568872883 /nfs/dbraw/zinc/87/28/83/568872883.db2.gz GHLXLMCRFHGADO-WQRHYEAKSA-N -1 1 446.506 4.699 50 5 IJBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012531365 525605896 /nfs/dbraw/zinc/60/58/96/525605896.db2.gz BSXRYVYWOKXRAZ-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001149589 568661010 /nfs/dbraw/zinc/66/10/10/568661010.db2.gz CFZOHKQHZUKLIU-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008992999 569292684 /nfs/dbraw/zinc/29/26/84/569292684.db2.gz ITMMEMKNCPACEC-UHFFFAOYSA-N -1 1 444.447 4.961 50 5 IJBAMM CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1 ZINC000009128721 569505510 /nfs/dbraw/zinc/50/55/10/569505510.db2.gz MWWHFURRFKMQSL-CQSZACIVSA-N -1 1 447.871 4.514 50 5 IJBAMM CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000009128721 569505511 /nfs/dbraw/zinc/50/55/11/569505511.db2.gz MWWHFURRFKMQSL-CQSZACIVSA-N -1 1 447.871 4.514 50 5 IJBAMM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-] ZINC000009414246 569531929 /nfs/dbraw/zinc/53/19/29/569531929.db2.gz YBAALMJJRPCLIX-UHFFFAOYSA-N -1 1 446.375 4.754 50 5 IJBAMM Cc1cc2nc(-c3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3[O-])oc2c(C)c1 ZINC000009420561 569532634 /nfs/dbraw/zinc/53/26/34/569532634.db2.gz BCXBWSJYGPIGTH-UHFFFAOYSA-N -1 1 433.420 4.743 50 5 IJBAMM CCc1ccc2oc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3[O-])nc2c1 ZINC000012856597 524060695 /nfs/dbraw/zinc/06/06/95/524060695.db2.gz DJLJLDMXYFFDTE-UHFFFAOYSA-N -1 1 433.420 4.689 50 5 IJBAMM CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1 ZINC000013576605 556526429 /nfs/dbraw/zinc/52/64/29/556526429.db2.gz ZYEMZDIVVZOFEQ-MRXNPFEDSA-N -1 1 441.480 4.559 50 5 IJBAMM CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O ZINC000013576605 556526433 /nfs/dbraw/zinc/52/64/33/556526433.db2.gz ZYEMZDIVVZOFEQ-MRXNPFEDSA-N -1 1 441.480 4.559 50 5 IJBAMM COc1ccc([N-]S(=O)(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000013523528 556676393 /nfs/dbraw/zinc/67/63/93/556676393.db2.gz JCZSRWOVCHDIGE-UHFFFAOYSA-N -1 1 434.470 4.695 50 5 IJBAMM CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000027472586 569213958 /nfs/dbraw/zinc/21/39/58/569213958.db2.gz UEFWKPHBFXCLGQ-LICLKQGHSA-N -1 1 444.490 4.850 50 5 IJBAMM Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000015633885 568800205 /nfs/dbraw/zinc/80/02/05/568800205.db2.gz VAUIHBAVHCMSLK-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM Cc1nn(Cc2ccc(-c3n[n-]c(=S)n3CCc3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000002793631 569421526 /nfs/dbraw/zinc/42/15/26/569421526.db2.gz YNERATCDTOUFOF-UHFFFAOYSA-N -1 1 434.525 4.620 50 5 IJBAMM O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009631228 562974384 /nfs/dbraw/zinc/97/43/84/562974384.db2.gz IGOLGUAMUQLEAB-UHFFFAOYSA-N -1 1 441.852 4.570 50 5 IJBAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000001196850 568736668 /nfs/dbraw/zinc/73/66/68/568736668.db2.gz ALPNYQHYIXKHFC-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1 ZINC000009128719 569505481 /nfs/dbraw/zinc/50/54/81/569505481.db2.gz MWWHFURRFKMQSL-AWEZNQCLSA-N -1 1 447.871 4.514 50 5 IJBAMM CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000009128719 569505482 /nfs/dbraw/zinc/50/54/82/569505482.db2.gz MWWHFURRFKMQSL-AWEZNQCLSA-N -1 1 447.871 4.514 50 5 IJBAMM Cc1ccc(-c2n[n-]c(=S)n2CCC(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000010902287 557089131 /nfs/dbraw/zinc/08/91/31/557089131.db2.gz UJRPWVWTRBZKBQ-UHFFFAOYSA-N -1 1 445.932 4.526 50 5 IJBAMM O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1[N-]C(=O)c1ccccc1[N+](=O)[O-] ZINC000009518474 569544099 /nfs/dbraw/zinc/54/40/99/569544099.db2.gz IYZHZMFTQXKUAV-UHFFFAOYSA-N -1 1 445.387 4.574 50 5 IJBAMM Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c1[N+](=O)[O-] ZINC000021112553 526458208 /nfs/dbraw/zinc/45/82/08/526458208.db2.gz LVVLIHNSIODTAP-BJMVGYQFSA-N -1 1 433.873 4.824 50 5 IJBAMM Cc1ccc(NC(=O)c2ccc([N-]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000008691986 562963524 /nfs/dbraw/zinc/96/35/24/562963524.db2.gz COHWFKJGCBMCPO-UHFFFAOYSA-N -1 1 437.368 4.716 50 5 aggregator IJBAMM Cc1cc2nc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3[O-])oc2cc1C ZINC000001206626 568737132 /nfs/dbraw/zinc/73/71/32/568737132.db2.gz LMWJCWUXEGPZMW-UHFFFAOYSA-N -1 1 433.420 4.743 50 5 IJBAMM COc1ccccc1[C@H](C)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000089909834 569167155 /nfs/dbraw/zinc/16/71/55/569167155.db2.gz OQYATFJIKPLPND-HNNXBMFYSA-N -1 1 427.482 4.577 50 5 IJBAMM Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1cccc(OCc2cccnc2)c1 ZINC000524732854 569127005 /nfs/dbraw/zinc/12/70/05/569127005.db2.gz ULPXNDDPWKOMIZ-UHFFFAOYSA-N -1 1 438.443 4.920 50 5 IJBAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033155015 556878759 /nfs/dbraw/zinc/87/87/59/556878759.db2.gz XOKYZMSXGFNSFX-CHHVJCJISA-N -1 1 433.423 4.633 50 5 IJBAMM O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000018068006 557235000 /nfs/dbraw/zinc/23/50/00/557235000.db2.gz KVTAJVAUQWIWDV-UHFFFAOYSA-N -1 1 427.631 4.699 50 5 IJBAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2C)c1 ZINC000002890879 569424293 /nfs/dbraw/zinc/42/42/93/569424293.db2.gz MYHAPPBLLQNDIR-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM CCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000004013087 569458107 /nfs/dbraw/zinc/45/81/07/569458107.db2.gz BGCYRLBZZNVBQP-UHFFFAOYSA-N -1 1 446.481 4.716 50 5 IJBAMM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1C ZINC000009668816 569558015 /nfs/dbraw/zinc/55/80/15/569558015.db2.gz BYFCJULYPVVBNM-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)c1[N+](=O)[O-] ZINC000021112564 526458232 /nfs/dbraw/zinc/45/82/32/526458232.db2.gz PIKDLLZZGFKEHR-CMDGGOBGSA-N -1 1 433.873 4.824 50 5 IJBAMM Cc1ccc2cc([N-]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccc(C)nc3c2n1 ZINC000100015616 557237359 /nfs/dbraw/zinc/23/73/59/557237359.db2.gz YMWCRDXLDDCILP-UHFFFAOYSA-N -1 1 434.368 4.868 50 5 IJBAMM O=[N+]([O-])c1cccnc1Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000009120755 569503956 /nfs/dbraw/zinc/50/39/56/569503956.db2.gz JNTJORBTIFTEJF-UHFFFAOYSA-N -1 1 438.387 4.553 50 5 IJBAMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)c1 ZINC000033660062 557341805 /nfs/dbraw/zinc/34/18/05/557341805.db2.gz YNLCIGDUXXNAHC-UHFFFAOYSA-N -1 1 439.493 4.573 50 5 IJBAMM COc1ccc(Nc2[n-]c(=NNc3cccc(C(F)(F)F)c3)nc(C)c2[N+](=O)[O-])cc1 ZINC000023634393 557369444 /nfs/dbraw/zinc/36/94/44/557369444.db2.gz VIJPELJHRKECIL-UHFFFAOYSA-N -1 1 434.378 4.903 50 5 IJBAMM O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)c1cc([N+](=O)[O-])ccc1Cl ZINC000008774509 562964086 /nfs/dbraw/zinc/96/40/86/562964086.db2.gz NFOIXBJKGZKKCD-UHFFFAOYSA-N -1 1 441.852 4.570 50 5 aggregator IJBAMM CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1 ZINC000013576608 556526496 /nfs/dbraw/zinc/52/64/96/556526496.db2.gz ZYEMZDIVVZOFEQ-INIZCTEOSA-N -1 1 441.480 4.559 50 5 IJBAMM CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O ZINC000013576608 556526500 /nfs/dbraw/zinc/52/65/00/556526500.db2.gz ZYEMZDIVVZOFEQ-INIZCTEOSA-N -1 1 441.480 4.559 50 5 IJBAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1 ZINC000013304919 569312764 /nfs/dbraw/zinc/31/27/64/569312764.db2.gz AWXPTSZOCLLILH-UHFFFAOYSA-N -1 1 445.884 4.610 50 5 IJBAMM