smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN1C(=O)N/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409250122 418812096 /nfs/dbraw/zinc/81/20/96/418812096.db2.gz WCIFLYQAVJJLCV-WEVVVXLNSA-N 0 1 321.289 1.612 40 5 DDBBMN COC(=O)c1ccc(C=Cc2nc(N)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000006621530 181361622 /nfs/dbraw/zinc/36/16/22/181361622.db2.gz SHFNZXFBCLMWQY-QPJJXVBHSA-N 0 1 316.273 1.217 40 5 DDBBMN COC(=O)[C@@H]1Cc2nc[nH]c2CN1Cc1ccc([N+](=O)[O-])cc1 ZINC000015707146 284192735 /nfs/dbraw/zinc/19/27/35/284192735.db2.gz WGLCGXPAKHUVLP-AWEZNQCLSA-N 0 1 316.317 1.418 40 5 biogenic,in-vitro DDBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC)C2=O)c1O ZINC000409245390 418812335 /nfs/dbraw/zinc/81/23/35/418812335.db2.gz SBZMWINKIVTSKB-UXBLZVDNSA-N 0 1 321.289 1.612 40 5 DDBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C)[nH]1 ZINC000011657711 352144036 /nfs/dbraw/zinc/14/40/36/352144036.db2.gz BTJYEKWOIMDVQI-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)n[nH]1 ZINC000011657711 352144041 /nfs/dbraw/zinc/14/40/41/352144041.db2.gz BTJYEKWOIMDVQI-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C1=O ZINC000409168284 418812137 /nfs/dbraw/zinc/81/21/37/418812137.db2.gz PTJNVPUQLIRQLD-WEVVVXLNSA-N 0 1 307.262 1.222 40 5 DDBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCN(C)CC1 ZINC000072703811 191217681 /nfs/dbraw/zinc/21/76/81/191217681.db2.gz FURRPNXEHQONHY-UHFFFAOYSA-N 0 1 313.379 1.276 40 5 DDBBMN CCOC(=O)[C@H]1CCCN(C(=N)Nc2ncccc2[N+](=O)[O-])C1 ZINC000253565209 407460429 /nfs/dbraw/zinc/46/04/29/407460429.db2.gz HKUJPYFTRMTPCQ-JTQLQIEISA-N 0 1 321.337 1.612 40 5 DDBBMN CC[NH+]1CCN(c2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000026508801 285338059 /nfs/dbraw/zinc/33/80/59/285338059.db2.gz UEJKLVRZWJKTME-UHFFFAOYSA-N 0 1 324.293 1.343 40 5 DDBBMN COc1cc(NC(=O)CSc2nnc(C)[nH]2)ccc1[N+](=O)[O-] ZINC000408555042 418810145 /nfs/dbraw/zinc/81/01/45/418810145.db2.gz GVVKKODNUDIUKN-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN COc1cc(NC(=O)CSc2nc(C)n[nH]2)ccc1[N+](=O)[O-] ZINC000408555042 418810147 /nfs/dbraw/zinc/81/01/47/418810147.db2.gz GVVKKODNUDIUKN-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN CCN1C(=O)N/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409228542 418812564 /nfs/dbraw/zinc/81/25/64/418812564.db2.gz BJAVJYNJPCQMKS-XBXARRHUSA-N 0 1 307.262 1.222 40 5 DDBBMN CCN1C(=O)C(=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)NC1=S ZINC000016681429 182057525 /nfs/dbraw/zinc/05/75/25/182057525.db2.gz SWSORQAIBZZMHC-YWEYNIOJSA-N 0 1 323.330 1.798 40 5 DDBBMN COC(=O)c1ccc(NCCN2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000039956294 183024480 /nfs/dbraw/zinc/02/44/80/183024480.db2.gz TXGIOJJETQHUJZ-UHFFFAOYSA-N 0 1 322.365 1.041 40 5 DDBBMN COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(C)C2=O)c1O ZINC000005718583 181276406 /nfs/dbraw/zinc/27/64/06/181276406.db2.gz RFYVPCMGOLRYPE-WTKPLQERSA-N 0 1 310.287 1.975 40 5 DDBBMN Nc1nc(-c2cccc([N+](=O)[O-])c2)c(Br)c(=O)[nH]1 ZINC000016952196 283683405 /nfs/dbraw/zinc/68/34/05/283683405.db2.gz FTRWXOPDEGKEOI-UHFFFAOYSA-N 0 1 311.095 1.690 40 5 DDBBMN CCN1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1 ZINC000070461787 406818671 /nfs/dbraw/zinc/81/86/71/406818671.db2.gz JJNYKHOBNQHLRB-UHFFFAOYSA-N 0 1 302.338 1.317 40 5 DDBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(C)C2=O)c1O ZINC000409192275 418812166 /nfs/dbraw/zinc/81/21/66/418812166.db2.gz WEECSDZQBICAKH-WEVVVXLNSA-N 0 1 307.262 1.222 40 5 DDBBMN O=c1[nH]c2c(c([O-])c1[N+](=O)[O-])C[N@@H+](Cc1ccccc1)CC2 ZINC000095097363 407207164 /nfs/dbraw/zinc/20/71/64/407207164.db2.gz TXTGTOFVEWJBDY-UHFFFAOYSA-N 0 1 301.302 1.547 40 5 DDBBMN NC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003061383 406712201 /nfs/dbraw/zinc/71/22/01/406712201.db2.gz RGWFJTHQDNSBGG-UHFFFAOYSA-N 0 1 321.314 1.495 40 5 DDBBMN CCN(CC)[C@H](CC(=O)OC)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004653647 181132276 /nfs/dbraw/zinc/13/22/76/181132276.db2.gz XAFPJIKXKTUQSV-CYBMUJFWSA-N 0 1 323.349 1.807 40 5 DDBBMN Nc1cc(N)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1 ZINC000004959810 181179828 /nfs/dbraw/zinc/17/98/28/181179828.db2.gz USXFVAOETRKTCF-UHFFFAOYSA-N 0 1 320.334 1.280 40 5 DDBBMN COc1cc(/C=C2\SC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000408810038 418811207 /nfs/dbraw/zinc/81/12/07/418811207.db2.gz IGACAGLFNSEKPU-UITAMQMPSA-N 0 1 310.287 1.975 40 5 DDBBMN CCCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C1=O ZINC000409228150 418812255 /nfs/dbraw/zinc/81/22/55/418812255.db2.gz URHWVKUALZUSRI-UXBLZVDNSA-N 0 1 321.289 1.612 40 5 DDBBMN CCOC(=O)C1CCN(C(=N)Nc2ncccc2[N+](=O)[O-])CC1 ZINC000225244792 490700747 /nfs/dbraw/zinc/70/07/47/490700747.db2.gz ODFHNNSPUPBYEC-UHFFFAOYSA-N 0 1 321.337 1.612 40 5 DDBBMN Cc1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000113941866 407530540 /nfs/dbraw/zinc/53/05/40/407530540.db2.gz BWKHHVFAQRQIBJ-UHFFFAOYSA-N 0 1 313.379 1.276 40 5 DDBBMN COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc([N+](=O)[O-])c1O ZINC000409044648 418812046 /nfs/dbraw/zinc/81/20/46/418812046.db2.gz OOIRNKZCOYVSOP-UITAMQMPSA-N 0 1 323.330 1.339 40 5 DDBBMN CCN1CCN(c2ccc([N+](=O)[O-])cc2-n2cnnc2)CC1 ZINC000070461807 406818430 /nfs/dbraw/zinc/81/84/30/406818430.db2.gz WUHIBMUMVIBIAY-UHFFFAOYSA-N 0 1 302.338 1.317 40 5 DDBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=N)NC2=O)c1O ZINC000013476646 406862329 /nfs/dbraw/zinc/86/23/29/406862329.db2.gz KIDVZOCPTVFGAW-RUDMXATFSA-N 0 1 309.303 1.838 40 5 DDBBMN COCCN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O ZINC000409138692 418812220 /nfs/dbraw/zinc/81/22/20/418812220.db2.gz GPZNABCZBBBDNZ-YRNVUSSQSA-N 0 1 324.314 1.983 40 5 DDBBMN CCOc1cc(/C=C2/NC(=S)NC2=O)cc([N+](=O)[O-])c1O ZINC000005711742 181275372 /nfs/dbraw/zinc/27/53/72/181275372.db2.gz RMNLZOIWAYIFCE-XVNBXDOJSA-N 0 1 309.303 1.044 40 5 DDBBMN Cc1n[nH]c(Sc2c(Cl)cc(C(N)=O)cc2[N+](=O)[O-])n1 ZINC000070462518 406818734 /nfs/dbraw/zinc/81/87/34/406818734.db2.gz WHYHTJARHBRDCD-UHFFFAOYSA-N 0 1 313.726 1.925 40 5 DDBBMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C)[nH]1 ZINC000014152486 406872352 /nfs/dbraw/zinc/87/23/52/406872352.db2.gz UWBYBAODXGOVFM-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(C)n[nH]1 ZINC000014152486 406872355 /nfs/dbraw/zinc/87/23/55/406872355.db2.gz UWBYBAODXGOVFM-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN CCOC(=O)N1CCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)CC1 ZINC000225237534 490700875 /nfs/dbraw/zinc/70/08/75/490700875.db2.gz RBVBKNGIVWRVDV-UHFFFAOYSA-N 0 1 322.325 1.111 40 5 DDBBMN CN1CCC(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000151384503 408302975 /nfs/dbraw/zinc/30/29/75/408302975.db2.gz FTMAXRRTYJUGAK-UHFFFAOYSA-N 0 1 313.379 1.108 40 5 DDBBMN CC[N@H+]1CCC[C@H](NP2(=O)OCC(C)([N+](=O)[O-])CO2)C1 ZINC000001702935 406674646 /nfs/dbraw/zinc/67/46/46/406674646.db2.gz CSVZWLZAFRSSBT-UHVLBDPFSA-N 0 1 307.287 1.251 40 5 DDBBMN O=C([O-])c1cc([N+](=O)[O-])ccc1NCCC[NH+]1CCOCC1 ZINC000314530066 257215630 /nfs/dbraw/zinc/21/56/30/257215630.db2.gz VSKFSGPNKPKDHG-UHFFFAOYSA-N 0 1 309.322 1.427 40 5 DDBBMN CCOc1cc(/C=C2/SC(=N)NC2=O)cc([N+](=O)[O-])c1O ZINC000019312584 182114311 /nfs/dbraw/zinc/11/43/11/182114311.db2.gz LKJDAYIPRHCNPB-WEVVVXLNSA-N 0 1 309.303 1.838 40 5 DDBBMN CC[N@H+]1CCC[C@@H](NP2(=O)OCC(C)([N+](=O)[O-])CO2)C1 ZINC000001702933 406675235 /nfs/dbraw/zinc/67/52/35/406675235.db2.gz CSVZWLZAFRSSBT-QABCNFEFSA-N 0 1 307.287 1.251 40 5 DDBBMN CCN(CC)[C@@H](CC(=O)OC)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004653646 181132130 /nfs/dbraw/zinc/13/21/30/181132130.db2.gz XAFPJIKXKTUQSV-ZDUSSCGKSA-N 0 1 323.349 1.807 40 5 DDBBMN Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(Br)c(=O)[nH]1 ZINC000016952198 283683106 /nfs/dbraw/zinc/68/31/06/283683106.db2.gz SKTZCHQSXXNJRJ-UHFFFAOYSA-N 0 1 311.095 1.690 40 5 DDBBMN CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc([N+](=O)[O-])c1O ZINC000409245941 418811997 /nfs/dbraw/zinc/81/19/97/418811997.db2.gz BERHFQRTXTWVFG-WEVVVXLNSA-N 0 1 321.289 1.612 40 5 DDBBMN O=[N+]([O-])c1ccc(-c2nnc(CCN3CCOCC3)[nH]2)cc1 ZINC000062719530 184250991 /nfs/dbraw/zinc/25/09/91/184250991.db2.gz AWQZBYHAJXDXRD-UHFFFAOYSA-N 0 1 303.322 1.255 40 5 DDBBMN CCN1C(=O)C(=Cc2cc([N+](=O)[O-])cc(OC)c2O)NC1=S ZINC000409005913 418812030 /nfs/dbraw/zinc/81/20/30/418812030.db2.gz HBZIIJTVYQUDPF-UITAMQMPSA-N 0 1 323.330 1.387 40 5 DDBBMN CN1CCN(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000039956405 183024264 /nfs/dbraw/zinc/02/42/64/183024264.db2.gz RUKKYPLPTWBFJV-UHFFFAOYSA-N 0 1 309.326 1.162 40 5 DDBBMN COc1ccc(NC(=O)CSc2nnc(C)[nH]2)c([N+](=O)[O-])c1 ZINC000011657760 406828336 /nfs/dbraw/zinc/82/83/36/406828336.db2.gz BAUMSNWKFOFBIL-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN COc1ccc(NC(=O)CSc2nc(C)n[nH]2)c([N+](=O)[O-])c1 ZINC000011657760 406828339 /nfs/dbraw/zinc/82/83/39/406828339.db2.gz BAUMSNWKFOFBIL-UHFFFAOYSA-N 0 1 323.334 1.761 40 5 DDBBMN O=C1NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)N1 ZINC000005426655 181242276 /nfs/dbraw/zinc/24/22/76/181242276.db2.gz LWBADJJISIISPF-CLTKARDFSA-N 0 1 312.079 1.538 40 5 DDBBMN CCOC(=O)[C@@H]1CCCN(C(=N)Nc2ncccc2[N+](=O)[O-])C1 ZINC000225244860 490700903 /nfs/dbraw/zinc/70/09/03/490700903.db2.gz HKUJPYFTRMTPCQ-SNVBAGLBSA-N 0 1 321.337 1.612 40 5 DDBBMN