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(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000039964019 569482084 /nfs/dbraw/zinc/48/20/84/569482084.db2.gz KWDUGGMABHDUEO-APWZRJJASA-N 0 3 435.440 3.040 40 5 IGBBHN O=C(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000039964018 569482099 /nfs/dbraw/zinc/48/20/99/569482099.db2.gz KWDUGGMABHDUEO-VQIMIIECSA-N 0 3 435.440 3.040 40 5 IGBBHN CCN(CC)c1ccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000020154300 569336209 /nfs/dbraw/zinc/33/62/09/569336209.db2.gz ZNKGKOCJVNLWBP-UHFFFAOYSA-N 0 3 442.476 3.011 40 5 IGBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409330706 556637351 /nfs/dbraw/zinc/63/73/51/556637351.db2.gz LEJXIVXJRXBROV-QPJJXVBHSA-N 0 3 441.356 3.461 40 5 IGBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccncc4)[C@@H]3C2=O)cc1 ZINC000101166818 557257372 /nfs/dbraw/zinc/25/73/72/557257372.db2.gz IKDDKLDLWXZRND-ACRUOGEOSA-N 0 3 430.420 3.349 40 5 IGBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223281060 568793374 /nfs/dbraw/zinc/79/33/74/568793374.db2.gz HJMVKELVDYCUJI-LEWJYISDSA-N 0 3 436.541 3.315 40 5 IGBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccncc4)[C@@H]3C2=O)cc1 ZINC000101166823 557257454 /nfs/dbraw/zinc/25/74/54/557257454.db2.gz IKDDKLDLWXZRND-HBMCJLEFSA-N 0 3 430.420 3.349 40 5 IGBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280869 568793372 /nfs/dbraw/zinc/79/33/72/568793372.db2.gz AJQMNYHLTCJHPT-NHCUHLMSSA-N 0 3 436.541 3.315 40 5 IGBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)NC(C)(C)C ZINC000016322873 568876842 /nfs/dbraw/zinc/87/68/42/568876842.db2.gz DLQHTSVRBDURSD-UHFFFAOYSA-N 0 3 430.505 3.099 40 5 IGBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409333337 556637366 /nfs/dbraw/zinc/63/73/66/556637366.db2.gz RYXAIRHTZSOHRO-VURMDHGXSA-N 0 3 440.368 3.462 40 5 IGBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280766 568793394 /nfs/dbraw/zinc/79/33/94/568793394.db2.gz AJQMNYHLTCJHPT-RTWAWAEBSA-N 0 3 436.541 3.315 40 5 IGBBHN COc1ccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1Br ZINC000020154292 569336388 /nfs/dbraw/zinc/33/63/88/569336388.db2.gz HKHLIPSUHLBLHI-UHFFFAOYSA-N 0 3 435.278 3.028 40 5 IGBBHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1 ZINC000017095494 569172421 /nfs/dbraw/zinc/17/24/21/569172421.db2.gz AIUYBKHRFDOGIW-UHFFFAOYSA-N 0 3 427.530 3.172 40 5 IGBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409342618 557070305 /nfs/dbraw/zinc/07/03/05/557070305.db2.gz BWGGAROEZHMNJK-UTCJRWHESA-N 0 3 427.329 3.071 40 5 IGBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccncc4)[C@H]3C2=O)cc1 ZINC000009209885 569294357 /nfs/dbraw/zinc/29/43/57/569294357.db2.gz IKDDKLDLWXZRND-NJYVYQBISA-N 0 3 430.420 3.349 40 5 IGBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280822 568793378 /nfs/dbraw/zinc/79/33/78/568793378.db2.gz AJQMNYHLTCJHPT-LEWJYISDSA-N 0 3 436.541 3.315 40 5 IGBBHN O=C(CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000039964163 569482050 /nfs/dbraw/zinc/48/20/50/569482050.db2.gz PDYPXHGQEQTRFN-FQEVSTJZSA-N 0 3 442.435 3.456 40 5 IGBBHN CCCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004933870 557409923 /nfs/dbraw/zinc/40/99/23/557409923.db2.gz GKJHAHMMGLAJSB-UHFFFAOYSA-N 0 3 445.428 3.229 40 5 IGBBHN O=C(CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000039964162 569482094 /nfs/dbraw/zinc/48/20/94/569482094.db2.gz PDYPXHGQEQTRFN-HXUWFJFHSA-N 0 3 442.435 3.456 40 5 IGBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223281002 568793397 /nfs/dbraw/zinc/79/33/97/568793397.db2.gz HJMVKELVDYCUJI-RTWAWAEBSA-N 0 3 436.541 3.315 40 5 IGBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280707 568793364 /nfs/dbraw/zinc/79/33/64/568793364.db2.gz AJQMNYHLTCJHPT-SFTDATJTSA-N 0 3 436.541 3.315 40 5 IGBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223281117 568793386 /nfs/dbraw/zinc/79/33/86/568793386.db2.gz HJMVKELVDYCUJI-NHCUHLMSSA-N 0 3 436.541 3.315 40 5 IGBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223280944 568793388 /nfs/dbraw/zinc/79/33/88/568793388.db2.gz HJMVKELVDYCUJI-SFTDATJTSA-N 0 3 436.541 3.315 40 5 IGBBHN O=C1c2cc(Br)cc([N+](=O)[O-])c2OCC1(CN1CCCC1)CN1CCCC1 ZINC000019144112 569316368 /nfs/dbraw/zinc/31/63/68/569316368.db2.gz RHCZLTGGFVJAPQ-UHFFFAOYSA-N 0 3 438.322 3.110 40 5 IGBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccncc4)[C@H]3C2=O)cc1 ZINC000013786614 556731807 /nfs/dbraw/zinc/73/18/07/556731807.db2.gz IKDDKLDLWXZRND-HKBOAZHASA-N 0 3 430.420 3.349 40 5 IGBBHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1 ZINC000017095491 569172815 /nfs/dbraw/zinc/17/28/15/569172815.db2.gz LLCMYBNBPIAMEE-UHFFFAOYSA-N 0 3 427.530 3.172 40 5 IGBBHN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154364 569336241 /nfs/dbraw/zinc/33/62/41/569336241.db2.gz HGMGSMIICDDLRV-QHHAFSJGSA-N 0 3 431.836 3.218 40 5 IGBBHN O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154335 569336220 /nfs/dbraw/zinc/33/62/20/569336220.db2.gz VMRMSFPTRPYSCE-UHFFFAOYSA-N 0 3 425.272 3.329 40 5 IGBBHN O=C(CC1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000039964017 569482064 /nfs/dbraw/zinc/48/20/64/569482064.db2.gz KWDUGGMABHDUEO-LPHOPBHVSA-N 0 3 435.440 3.040 40 5 IGBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)NC(C)(C)C ZINC000016688912 568938151 /nfs/dbraw/zinc/93/81/51/568938151.db2.gz KJIHWHZDWOVTQL-UHFFFAOYSA-N 0 3 444.532 3.489 40 5 IGBBHN COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154313 569336087 /nfs/dbraw/zinc/33/60/87/569336087.db2.gz GXFJSLRGFXOYRG-UHFFFAOYSA-N 0 3 449.305 3.336 40 5 IGBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409329297 556637311 /nfs/dbraw/zinc/63/73/11/556637311.db2.gz DMADMUOGFAIROF-UITAMQMPSA-N 0 3 440.368 3.462 40 5 IGBBHN CC(C)N(CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004933867 557409970 /nfs/dbraw/zinc/40/99/70/557409970.db2.gz KCBIIQDIIQRJMX-UHFFFAOYSA-N 0 3 445.428 3.227 40 5 IGBBHN O=C(CC1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000039964016 569482048 /nfs/dbraw/zinc/48/20/48/569482048.db2.gz KWDUGGMABHDUEO-QFBILLFUSA-N 0 3 435.440 3.040 40 5 IGBBHN