smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])C1=O ZINC000409237932 556635795 /nfs/dbraw/zinc/63/57/95/556635795.db2.gz JMDCADFCXCEWOT-CXUHLZMHSA-N -1 0 440.412 2.403 40 5 IEBBRM NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)c([N+](=O)[O-])c1NCc1ccco1 ZINC000004830930 557331756 /nfs/dbraw/zinc/33/17/56/557331756.db2.gz LUWCVMGFEKDZQF-UHFFFAOYSA-N -1 0 436.402 2.351 40 5 IEBBRM O=C([O-])[C@@H](CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004136039 562942277 /nfs/dbraw/zinc/94/22/77/562942277.db2.gz LDAKSBDZZOKONV-QGZVFWFLSA-N -1 0 444.400 2.286 40 5 IEBBRM COC(=O)C(=C([O-])C(=O)Nc1ccc(C)cc1C)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000016957893 563021149 /nfs/dbraw/zinc/02/11/49/563021149.db2.gz BMHSUUWBFKIQTK-MRXNPFEDSA-N -1 0 438.396 2.325 40 5 IEBBRM COC(=O)[C@H]1[C@H](c2cc([N+](=O)[O-])ccc2[O-])c2sc(=O)[nH]c2S[C@@H]1C(=O)OC ZINC000016712668 569159957 /nfs/dbraw/zinc/15/99/57/569159957.db2.gz KEVXQYVXTVVSMH-NHCYSSNCSA-N -1 0 426.428 2.031 40 5 IEBBRM COc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224783885 569186831 /nfs/dbraw/zinc/18/68/31/569186831.db2.gz NBGJPFBAYDZPCU-UHFFFAOYSA-N -1 0 425.375 2.100 40 5 IEBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[nH]c(=O)c21 ZINC000040390399 569501032 /nfs/dbraw/zinc/50/10/32/569501032.db2.gz JENKXOHFQZBZKO-JSGCOSHPSA-N -1 0 440.460 2.430 40 5 IEBBRM O=C([O-])Cc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000020153311 527638389 /nfs/dbraw/zinc/63/83/89/527638389.db2.gz IYNYGAJFERDROT-UHFFFAOYSA-N -1 0 444.469 2.185 40 5 IEBBRM CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000409249333 556635754 /nfs/dbraw/zinc/63/57/54/556635754.db2.gz TWHWSPCYCSHOMT-OVCLIPMQSA-N -1 0 440.412 2.403 40 5 IEBBRM Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408637683 557423563 /nfs/dbraw/zinc/42/35/63/557423563.db2.gz MWUDMXUJLLZSRK-HOCLYGCPSA-N -1 0 439.424 2.211 40 5 IEBBRM Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408637681 557423572 /nfs/dbraw/zinc/42/35/72/557423572.db2.gz MWUDMXUJLLZSRK-GDBMZVCRSA-N -1 0 439.424 2.211 40 5 IEBBRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000044846670 557539603 /nfs/dbraw/zinc/53/96/03/557539603.db2.gz LGKBUCGXFYKBJZ-UHFFFAOYSA-N -1 0 443.503 2.232 40 5 IEBBRM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000019645798 569324862 /nfs/dbraw/zinc/32/48/62/569324862.db2.gz BJOQIRYSSWCAEP-UHFFFAOYSA-N -1 0 447.429 2.172 40 5 IEBBRM O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000022517511 527388360 /nfs/dbraw/zinc/38/83/60/527388360.db2.gz MOQBZOOQTSUOST-UHFFFAOYSA-N -1 0 449.470 2.128 40 5 IEBBRM COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1[O-] ZINC000409023825 556628376 /nfs/dbraw/zinc/62/83/76/556628376.db2.gz REOHQHRFXBVWLL-OVCLIPMQSA-N -1 0 426.385 2.149 40 5 IEBBRM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O ZINC000409245518 556635839 /nfs/dbraw/zinc/63/58/39/556635839.db2.gz VCOFGNHCVMVLQW-NTUHNPAUSA-N -1 0 446.803 2.494 40 5 IEBBRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409214701 557009152 /nfs/dbraw/zinc/00/91/52/557009152.db2.gz XQRYHPYQKCNGRS-VGOFMYFVSA-N -1 0 444.375 2.370 40 5 IEBBRM COC(=O)COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1Br ZINC000409352992 557080338 /nfs/dbraw/zinc/08/03/38/557080338.db2.gz ZSXFTZJNAYZMHF-HYXAFXHYSA-N -1 0 426.179 2.281 40 5 IEBBRM O=C([O-])c1cc(S(=O)(=O)NCCn2cc(Cl)c([N+](=O)[O-])n2)c(Cl)cc1Cl ZINC000036615180 569123439 /nfs/dbraw/zinc/12/34/39/569123439.db2.gz IWEMZWHIJQHHEA-UHFFFAOYSA-N -1 0 443.652 2.428 40 5 IEBBRM C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000040390335 569501082 /nfs/dbraw/zinc/50/10/82/569501082.db2.gz VAFXMRGKBQSYSN-RYUDHWBXSA-N -1 0 426.433 2.121 40 5 IEBBRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000038756680 556618358 /nfs/dbraw/zinc/61/83/58/556618358.db2.gz QWBWGOXJGOIROV-UHFFFAOYSA-N -1 0 441.487 2.189 40 5 IEBBRM COC(=O)COc1ccc(Br)cc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000409319736 557059024 /nfs/dbraw/zinc/05/90/24/557059024.db2.gz LBSWQUABHDRXQR-RQOWECAXSA-N -1 0 426.179 2.281 40 5 IEBBRM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014270323 557332647 /nfs/dbraw/zinc/33/26/47/557332647.db2.gz ZCGHXKDUVQCOAA-UHFFFAOYSA-N -1 0 447.429 2.172 40 5 IEBBRM Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1C ZINC000408636791 557423276 /nfs/dbraw/zinc/42/32/76/557423276.db2.gz CIPAJFVQZQAZNQ-INIZCTEOSA-N -1 0 439.424 2.131 40 5 IEBBRM Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1C ZINC000408636792 557423398 /nfs/dbraw/zinc/42/33/98/557423398.db2.gz CIPAJFVQZQAZNQ-MRXNPFEDSA-N -1 0 439.424 2.131 40 5 IEBBRM CC[C@H](OC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1 ZINC000408639803 557424254 /nfs/dbraw/zinc/42/42/54/557424254.db2.gz ZTGKDGDLTQWQFI-YJBOKZPZSA-N -1 0 439.424 2.293 40 5 IEBBRM CC(C)(C)OC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000104840700 557462504 /nfs/dbraw/zinc/46/25/04/557462504.db2.gz VHWIGZMAQNMNOK-LBPRGKRZSA-N -1 0 431.467 2.021 40 5 IEBBRM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2)cc1OC ZINC000223596579 568875730 /nfs/dbraw/zinc/87/57/30/568875730.db2.gz LWASMROSJQBABQ-UHFFFAOYSA-N -1 0 434.430 2.449 40 5 IEBBRM O=C([O-])c1ccccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000017096827 569172950 /nfs/dbraw/zinc/17/29/50/569172950.db2.gz IOLFUOAAQUTZSW-UHFFFAOYSA-N -1 0 430.442 2.256 40 5 IEBBRM O=C([O-])CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224846594 569189330 /nfs/dbraw/zinc/18/93/30/569189330.db2.gz JXSURHREQBEKRW-UHFFFAOYSA-N -1 0 428.806 2.299 40 5 IEBBRM Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1[N+](=O)[O-] ZINC000020110605 569334373 /nfs/dbraw/zinc/33/43/73/569334373.db2.gz AVMUACAUXUDJEP-UHFFFAOYSA-N -1 0 449.470 2.295 40 5 IEBBRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020492220 525053265 /nfs/dbraw/zinc/05/32/65/525053265.db2.gz KTVZTWBWDASULJ-UHFFFAOYSA-N -1 0 429.476 2.091 40 5 IEBBRM COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1[O-] ZINC000409099760 556954613 /nfs/dbraw/zinc/95/46/13/556954613.db2.gz TZIMCOMGLHOIAN-OVCLIPMQSA-N -1 0 426.385 2.149 40 5 IEBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1O ZINC000409329296 557063399 /nfs/dbraw/zinc/06/33/99/557063399.db2.gz DLXLISJJNTWGHR-IHWYPQMZSA-N -1 0 431.142 2.285 40 5 IEBBRM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2)c(OC)c1 ZINC000223771938 568877227 /nfs/dbraw/zinc/87/72/27/568877227.db2.gz ZMPABQGOODXKAX-UHFFFAOYSA-N -1 0 434.430 2.449 40 5 IEBBRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000216433974 569429858 /nfs/dbraw/zinc/42/98/58/569429858.db2.gz JKNJMBBYDNYCJC-UHFFFAOYSA-N -1 0 429.476 2.091 40 5 IEBBRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000216447266 569430142 /nfs/dbraw/zinc/43/01/42/569430142.db2.gz IEORDZRXCWYWTD-UHFFFAOYSA-N -1 0 441.487 2.189 40 5 IEBBRM C/C(=C\C(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)C(=O)[O-] ZINC000211516407 568782324 /nfs/dbraw/zinc/78/23/24/568782324.db2.gz BDIWJOHNWFOZCJ-FMIVXFBMSA-N -1 0 427.369 2.360 40 5 IEBBRM Cc1cc([N+](=O)[O-])nn1CCCNS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000036614999 569123463 /nfs/dbraw/zinc/12/34/63/569123463.db2.gz SPLRZAZKLXEPDZ-UHFFFAOYSA-N -1 0 437.261 2.473 40 5 IEBBRM CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000113872858 569296953 /nfs/dbraw/zinc/29/69/53/569296953.db2.gz YTUYTODCRZXVSY-UHFFFAOYSA-N -1 0 427.822 2.487 40 5 IEBBRM Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1[N+](=O)[O-] ZINC000040390349 569501062 /nfs/dbraw/zinc/50/10/62/569501062.db2.gz QGFBQMYDZCAACH-GXTWGEPZSA-N -1 0 440.460 2.430 40 5 IEBBRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000020488137 525053024 /nfs/dbraw/zinc/05/30/24/525053024.db2.gz PBTOQVJGIGBHGI-UHFFFAOYSA-N -1 0 443.503 2.399 40 5 IEBBRM O=C([O-])Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000020153139 527638183 /nfs/dbraw/zinc/63/81/83/527638183.db2.gz PKWHMPGWFRLKOC-UHFFFAOYSA-N -1 0 444.469 2.185 40 5 IEBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409096680 556953153 /nfs/dbraw/zinc/95/31/53/556953153.db2.gz KHGOCVJDUJICFF-VGOFMYFVSA-N -1 0 426.385 2.149 40 5 IEBBRM CCOC(=O)COc1ccc(Br)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000098031145 557032377 /nfs/dbraw/zinc/03/23/77/557032377.db2.gz NFCZKBZISYAGPP-UTCJRWHESA-N -1 0 440.206 2.259 40 5 IEBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408598381 557421981 /nfs/dbraw/zinc/42/19/81/557421981.db2.gz ZREHPKXAXQFHRE-VGOFMYFVSA-N -1 0 427.369 2.160 40 5 IEBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408593066 557421984 /nfs/dbraw/zinc/42/19/84/557421984.db2.gz ORTZAZFYHXORNZ-OVCLIPMQSA-N -1 0 427.369 2.160 40 5 IEBBRM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Cl)cc1 ZINC000408638005 557423593 /nfs/dbraw/zinc/42/35/93/557423593.db2.gz PLSRABCYIAQWDK-ZDUSSCGKSA-N -1 0 445.815 2.168 40 5 IEBBRM O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O)N1CCCCC1 ZINC000106758090 557532147 /nfs/dbraw/zinc/53/21/47/557532147.db2.gz KWGVBHJIMVLVOQ-QPEQYQDCSA-N -1 0 436.402 2.257 40 5 IEBBRM O=C([O-])[C@H](CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004136037 562942264 /nfs/dbraw/zinc/94/22/64/562942264.db2.gz LDAKSBDZZOKONV-KRWDZBQOSA-N -1 0 444.400 2.286 40 5 IEBBRM COc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225086759 569215581 /nfs/dbraw/zinc/21/55/81/569215581.db2.gz PXOSWDHAMSBMIL-UHFFFAOYSA-N -1 0 425.375 2.100 40 5 IEBBRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000108027329 569252074 /nfs/dbraw/zinc/25/20/74/569252074.db2.gz INOXEDHSTYKJBM-UHFFFAOYSA-N -1 0 435.535 2.465 40 5 IEBBRM Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[nH]c(=O)c21 ZINC000040390421 569501045 /nfs/dbraw/zinc/50/10/45/569501045.db2.gz HHCKIJBCQHWYSX-GXTWGEPZSA-N -1 0 440.460 2.430 40 5 IEBBRM Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[nH]c(=O)c21 ZINC000040390423 569501101 /nfs/dbraw/zinc/50/11/01/569501101.db2.gz HHCKIJBCQHWYSX-JSGCOSHPSA-N -1 0 440.460 2.430 40 5 IEBBRM Cn1c2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCCC3)cc2n(C)c1=O ZINC000408527879 555718703 /nfs/dbraw/zinc/71/87/03/555718703.db2.gz GQPRHUXFQFVOTA-UHFFFAOYSA-N -1 0 431.474 2.186 40 5 IEBBRM COc1cc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409202354 556634316 /nfs/dbraw/zinc/63/43/16/556634316.db2.gz RWQMJLFYBRQAHU-AUWJEWJLSA-N -1 0 433.398 2.255 40 5 IEBBRM O=C([O-])c1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000017096823 569172601 /nfs/dbraw/zinc/17/26/01/569172601.db2.gz QJZKXJZLUONYNA-UHFFFAOYSA-N -1 0 430.442 2.256 40 5 IEBBRM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000017096826 569172956 /nfs/dbraw/zinc/17/29/56/569172956.db2.gz ZENYLMDRVOOBNM-UHFFFAOYSA-N -1 0 430.442 2.256 40 5 IEBBRM O=C([O-])c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000020153303 569336217 /nfs/dbraw/zinc/33/62/17/569336217.db2.gz XVSLRGSIXQBCNZ-UHFFFAOYSA-N -1 0 430.442 2.256 40 5 IEBBRM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Cl)cc1 ZINC000408638004 557423678 /nfs/dbraw/zinc/42/36/78/557423678.db2.gz PLSRABCYIAQWDK-CYBMUJFWSA-N -1 0 445.815 2.168 40 5 IEBBRM COC(=O)COc1ccc(Br)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000409344404 557071506 /nfs/dbraw/zinc/07/15/06/557071506.db2.gz JDCCTGJARNESQK-DJWKRKHSSA-N -1 0 426.179 2.281 40 5 IEBBRM Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408637682 557423599 /nfs/dbraw/zinc/42/35/99/557423599.db2.gz MWUDMXUJLLZSRK-GOEBONIOSA-N -1 0 439.424 2.211 40 5 IEBBRM CC[C@@H](OC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1 ZINC000408639800 557424185 /nfs/dbraw/zinc/42/41/85/557424185.db2.gz ZTGKDGDLTQWQFI-CRAIPNDOSA-N -1 0 439.424 2.293 40 5 IEBBRM COC(=O)C(=C([O-])C(=O)Nc1ccc(C)cc1C)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000017213198 563021663 /nfs/dbraw/zinc/02/16/63/563021663.db2.gz BMHSUUWBFKIQTK-INIZCTEOSA-N -1 0 438.396 2.325 40 5 IEBBRM COC(=O)[C@@H]1[C@@H](C(=O)OC)Sc2[nH]c(=O)sc2[C@@H]1c1cc([N+](=O)[O-])ccc1[O-] ZINC000016712672 569159915 /nfs/dbraw/zinc/15/99/15/569159915.db2.gz KEVXQYVXTVVSMH-SCVCMEIPSA-N -1 0 426.428 2.031 40 5 IEBBRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000110102837 569253493 /nfs/dbraw/zinc/25/34/93/569253493.db2.gz HZLYBHPGFUXEFV-SDQBBNPISA-N -1 0 431.357 2.172 40 5 IEBBRM C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000040390333 569501093 /nfs/dbraw/zinc/50/10/93/569501093.db2.gz VAFXMRGKBQSYSN-NEPJUHHUSA-N -1 0 426.433 2.121 40 5 IEBBRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000022509407 525052987 /nfs/dbraw/zinc/05/29/87/525052987.db2.gz WINDWJZFZFDYDX-UHFFFAOYSA-N -1 0 429.476 2.091 40 5 IEBBRM Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408637684 557423619 /nfs/dbraw/zinc/42/36/19/557423619.db2.gz MWUDMXUJLLZSRK-ZBFHGGJFSA-N -1 0 439.424 2.211 40 5 IEBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000224132618 568906599 /nfs/dbraw/zinc/90/65/99/568906599.db2.gz ABNZOMHLZNMGIV-UHFFFAOYSA-N -1 0 435.414 2.066 40 5 IEBBRM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C2=O)cc1 ZINC000409023512 556923559 /nfs/dbraw/zinc/92/35/59/556923559.db2.gz GHSKPZJXYIJYQT-VGOFMYFVSA-N -1 0 441.356 2.048 40 5 IEBBRM CCN(CC)c1cc2c(cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])n(C)c(=O)n2C ZINC000408535655 557415530 /nfs/dbraw/zinc/41/55/30/557415530.db2.gz ZIXPAXFTFOTUNF-UHFFFAOYSA-N -1 0 433.490 2.432 40 5 IEBBRM O=C([O-])c1cccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000017096824 569173039 /nfs/dbraw/zinc/17/30/39/569173039.db2.gz CAEPJGVROSETSE-UHFFFAOYSA-N -1 0 430.442 2.256 40 5 IEBBRM O=C([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000013079444 132344095 /nfs/dbraw/zinc/34/40/95/132344095.db2.gz RDDGRFKWPVSTPM-UHFFFAOYSA-N -1 0 425.850 2.457 40 5 IEBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000408702483 556617710 /nfs/dbraw/zinc/61/77/10/556617710.db2.gz GVHCZIFGVWXKIN-UHFFFAOYSA-N -1 0 425.488 2.489 40 5 IEBBRM CC[C@H](OC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1 ZINC000408639802 557424271 /nfs/dbraw/zinc/42/42/71/557424271.db2.gz ZTGKDGDLTQWQFI-QAPCUYQASA-N -1 0 439.424 2.293 40 5 IEBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[nH]c(=O)c21 ZINC000040390397 569501036 /nfs/dbraw/zinc/50/10/36/569501036.db2.gz JENKXOHFQZBZKO-GXTWGEPZSA-N -1 0 440.460 2.430 40 5 IEBBRM Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1[N+](=O)[O-] ZINC000040390351 569501109 /nfs/dbraw/zinc/50/11/09/569501109.db2.gz QGFBQMYDZCAACH-JSGCOSHPSA-N -1 0 440.460 2.430 40 5 IEBBRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000020460503 525052770 /nfs/dbraw/zinc/05/27/70/525052770.db2.gz CYYSEXZWMSSRBH-UHFFFAOYSA-N -1 0 443.503 2.399 40 5 IEBBRM Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C2=O)c1 ZINC000409099317 556630150 /nfs/dbraw/zinc/63/01/50/556630150.db2.gz QDCVAAGOLWPOPO-VGOFMYFVSA-N -1 0 441.356 2.048 40 5 IEBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OC ZINC000098031667 557032417 /nfs/dbraw/zinc/03/24/17/557032417.db2.gz WQJMZAAVYHESRT-ARJAWSKDSA-N -1 0 445.169 2.176 40 5 IEBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)N1CCCC1 ZINC000409343212 557070588 /nfs/dbraw/zinc/07/05/88/557070588.db2.gz DDKDWKFQZSDZEA-FNORWQNLSA-N -1 0 430.417 2.366 40 5 IEBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408588193 557420459 /nfs/dbraw/zinc/42/04/59/557420459.db2.gz CWKMXLIZTJETTI-OVCLIPMQSA-N -1 0 427.369 2.160 40 5 IEBBRM CC[C@@H](OC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1 ZINC000408639801 557424140 /nfs/dbraw/zinc/42/41/40/557424140.db2.gz ZTGKDGDLTQWQFI-MAUKXSAKSA-N -1 0 439.424 2.293 40 5 IEBBRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000044846210 557539637 /nfs/dbraw/zinc/53/96/37/557539637.db2.gz BAJICCOYNSUYNN-UHFFFAOYSA-N -1 0 441.487 2.189 40 5 IEBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000044904864 557540675 /nfs/dbraw/zinc/54/06/75/557540675.db2.gz LNSQHDQEKBQRHQ-UHFFFAOYSA-N -1 0 449.470 2.295 40 5 IEBBRM CSCC[C@@H](NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000002275261 556799688 /nfs/dbraw/zinc/79/96/88/556799688.db2.gz ITLZRNKCXXGMJI-ADVGAGMGSA-N -1 0 433.442 2.281 40 5 IEBBRM CSCC[C@H](NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000002275259 556799756 /nfs/dbraw/zinc/79/97/56/556799756.db2.gz ITLZRNKCXXGMJI-XFNCEPBJSA-N -1 0 433.442 2.281 40 5 IEBBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1[O-] ZINC000409212722 557007337 /nfs/dbraw/zinc/00/73/37/557007337.db2.gz PXTYVLGQWQWOTK-OVCLIPMQSA-N -1 0 444.375 2.370 40 5 IEBBRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O ZINC000408592233 557421679 /nfs/dbraw/zinc/42/16/79/557421679.db2.gz JLUUXQNGWQSWGY-NTUHNPAUSA-N -1 0 428.313 2.273 40 5 IEBBRM O=C([O-])c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000020153288 569336203 /nfs/dbraw/zinc/33/62/03/569336203.db2.gz TZJLXLKJRAWYDV-UHFFFAOYSA-N -1 0 430.442 2.256 40 5 IEBBRM