smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(O)=CC(O)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000001639159 452672681 /nfs/dbraw/zinc/67/26/81/452672681.db2.gz MLXSNTXMNHRXLH-UHFFFAOYSA-N 0 2 345.195 3.332 40 5 EGBBLN CC(C)Oc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003184342 452748436 /nfs/dbraw/zinc/74/84/36/452748436.db2.gz XAVCKVJHIBMXLK-UHFFFAOYSA-N 0 2 336.369 3.183 40 5 EGBBLN Cc1ccc(-n2c3ccccc3cc3c(=O)[nH]c(=O)nc2-3)cc1Cl ZINC000005387280 1424786729 /nfs/dbraw/zinc/78/67/29/1424786729.db2.gz IXHCLEPCHDCVDJ-UHFFFAOYSA-N 0 2 337.766 3.141 40 5 EGBBLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2cnco2)cc1 ZINC000119774535 221397454 /nfs/dbraw/zinc/39/74/54/221397454.db2.gz UUPBAKUYLJZBLA-UHFFFAOYSA-N 0 2 345.336 3.051 40 5 EGBBLN Cc1ccc(S(=O)(=O)Nc2ccc3ncccc3c2[N+](=O)[O-])cc1 ZINC000004809117 1424787568 /nfs/dbraw/zinc/78/75/68/1424787568.db2.gz FGDLLGSQXQMHQB-UHFFFAOYSA-N 0 2 343.364 3.252 40 5 EGBBLN CC[C@@](C)(NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1nc(C)cs1 ZINC000097237029 323215770 /nfs/dbraw/zinc/21/57/70/323215770.db2.gz BQSGPDOYYKQVAK-OAHLLOKOSA-N 0 2 335.385 3.121 40 5 EGBBLN Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cccc2cccnc21 ZINC000005925077 1424787648 /nfs/dbraw/zinc/78/76/48/1424787648.db2.gz AXZXVGQUEGJYJG-UHFFFAOYSA-N 0 2 343.364 3.252 40 5 EGBBLN Cc1cccc(-n2c3cc(Cl)ccc3cc3c(=O)[nH]c(=O)nc2-3)c1 ZINC000041077926 1424787685 /nfs/dbraw/zinc/78/76/85/1424787685.db2.gz ZUKWNUZAYJDPNJ-UHFFFAOYSA-N 0 2 337.766 3.141 40 5 EGBBLN O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccc([N+](=O)[O-])cc1 ZINC000104055408 1424787658 /nfs/dbraw/zinc/78/76/58/1424787658.db2.gz SPJYLHCBVRTOAZ-UHFFFAOYSA-N 0 2 326.268 3.061 40 5 EGBBLN Cc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c(C)c1 ZINC000037613829 1424787604 /nfs/dbraw/zinc/78/76/04/1424787604.db2.gz OTKNAJUWUYLGEC-UHFFFAOYSA-N 0 2 345.380 3.044 40 5 EGBBLN O=C1c2ccccc2N[C@H](c2ccc(O)c([N+](=O)[O-])c2)N1C1CC1 ZINC000024034885 453722598 /nfs/dbraw/zinc/72/25/98/453722598.db2.gz MAICDEWBNFGIRB-INIZCTEOSA-N 0 2 325.324 3.029 40 5 EGBBLN O=C(Nc1cc(Cl)c([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1 ZINC000016401058 1424787816 /nfs/dbraw/zinc/78/78/16/1424787816.db2.gz SRTMAPYBLGFGIL-UHFFFAOYSA-N 0 2 337.675 3.114 40 5 EGBBLN Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000004297019 301647359 /nfs/dbraw/zinc/64/73/59/301647359.db2.gz MXXPWINGAQUGIS-UHFFFAOYSA-N 0 2 326.761 3.357 40 5 EGBBLN CC(C)Oc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000074928178 1424787995 /nfs/dbraw/zinc/78/79/95/1424787995.db2.gz IREGUPOSKKXRMZ-UHFFFAOYSA-N 0 2 336.369 3.183 40 5 EGBBLN O=C(NCCCc1c[nH]c2ccccc12)c1cccc(O)c1[N+](=O)[O-] ZINC000390834273 324284380 /nfs/dbraw/zinc/28/43/80/324284380.db2.gz VNXNMGRAYKEBNR-UHFFFAOYSA-N 0 2 339.351 3.144 40 5 EGBBLN O=C1c2ccccc2N[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N1C1CC1 ZINC000024034883 453722595 /nfs/dbraw/zinc/72/25/95/453722595.db2.gz MAICDEWBNFGIRB-MRXNPFEDSA-N 0 2 325.324 3.029 40 5 EGBBLN CCOP(=O)(OCC)O[C@@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000002045544 452685720 /nfs/dbraw/zinc/68/57/20/452685720.db2.gz FIBBPHWLIQYMPP-LURJTMIESA-N 0 2 344.515 3.200 40 5 EGBBLN Cc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)cc([N+](=O)[O-])c1C ZINC000041095731 453956267 /nfs/dbraw/zinc/95/62/67/453956267.db2.gz ZORCLTRQPYRLKI-UHFFFAOYSA-N 0 2 341.776 3.061 40 5 EGBBLN COc1ccc(C)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000223254286 1424787789 /nfs/dbraw/zinc/78/77/89/1424787789.db2.gz XEPFVLXNADUTGT-UHFFFAOYSA-N 0 2 336.369 3.021 40 5 EGBBLN CC[C@](C)(NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1nc(C)cs1 ZINC000097237028 323215124 /nfs/dbraw/zinc/21/51/24/323215124.db2.gz BQSGPDOYYKQVAK-HNNXBMFYSA-N 0 2 335.385 3.121 40 5 EGBBLN O=C(Nc1ccc(F)cc1OCC1CC1)c1cccc(O)c1[N+](=O)[O-] ZINC000252479788 455806976 /nfs/dbraw/zinc/80/69/76/455806976.db2.gz BMVQFSQZFKZMOA-UHFFFAOYSA-N 0 2 346.314 3.481 40 5 EGBBLN O=C(Nc1ccccc1)O[C@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000001620749 452672637 /nfs/dbraw/zinc/67/26/37/452672637.db2.gz PVVKONHONBNNGB-MRVPVSSYSA-N 0 2 327.551 3.251 40 5 EGBBLN CC(C)Oc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000033613932 1424788579 /nfs/dbraw/zinc/78/85/79/1424788579.db2.gz MHJLWEFOJZJAIY-UHFFFAOYSA-N 0 2 336.369 3.183 40 5 EGBBLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1cccc([N+](=O)[O-])c1 ZINC000101983948 1424788421 /nfs/dbraw/zinc/78/84/21/1424788421.db2.gz ORXPIYOUPDRMTR-UHFFFAOYSA-N 0 2 349.350 3.262 40 5 EGBBLN COc1ccc2oc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2c1 ZINC000008166171 1424788522 /nfs/dbraw/zinc/78/85/22/1424788522.db2.gz MFTLYLXHTCRLIR-UHFFFAOYSA-N 0 2 328.280 3.308 40 5 EGBBLN Cc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])c(O)c3)nc21 ZINC000032819056 302074120 /nfs/dbraw/zinc/07/41/20/302074120.db2.gz PQOJTYJFXGTNDC-UHFFFAOYSA-N 0 2 329.337 3.471 40 5 EGBBLN CCOP(=O)(OCC)O[C@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000001676191 452674511 /nfs/dbraw/zinc/67/45/11/452674511.db2.gz FIBBPHWLIQYMPP-ZCFIWIBFSA-N 0 2 344.515 3.200 40 5 EGBBLN O=C(Nc1ccccc1)O[C@@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000002041665 452684963 /nfs/dbraw/zinc/68/49/63/452684963.db2.gz PVVKONHONBNNGB-QMMMGPOBSA-N 0 2 327.551 3.251 40 5 EGBBLN COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000004297020 295163844 /nfs/dbraw/zinc/16/38/44/295163844.db2.gz KHFUSDZQRIJATO-UHFFFAOYSA-N 0 2 342.760 3.058 40 5 EGBBLN Cc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1C ZINC000014257532 1424788643 /nfs/dbraw/zinc/78/86/43/1424788643.db2.gz UKIIDYNUBSLDGL-UHFFFAOYSA-N 0 2 345.380 3.044 40 5 EGBBLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000101983945 1424788458 /nfs/dbraw/zinc/78/84/58/1424788458.db2.gz OHXWYYZGSRKRHA-UHFFFAOYSA-N 0 2 349.350 3.262 40 5 EGBBLN Cc1ccc(S(=O)(=O)Nc2ccc3ncsc3c2[N+](=O)[O-])cc1 ZINC000005007917 1424788722 /nfs/dbraw/zinc/78/87/22/1424788722.db2.gz HVMGIRGLHQOERE-UHFFFAOYSA-N 0 2 349.393 3.314 40 5 EGBBLN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1Cl ZINC000037326224 1424789554 /nfs/dbraw/zinc/78/95/54/1424789554.db2.gz IDRZVHUDSXEBLE-UHFFFAOYSA-N 0 2 348.167 3.097 40 5 EGBBLN CC(C)Oc1ccc(NC(=O)c2cccc(O)c2[N+](=O)[O-])c(F)c1 ZINC000242389277 535014450 /nfs/dbraw/zinc/01/44/50/535014450.db2.gz ZVUVKKASSICEJK-UHFFFAOYSA-N 0 2 334.303 3.479 40 5 EGBBLN CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O ZINC000408540983 1424789377 /nfs/dbraw/zinc/78/93/77/1424789377.db2.gz ALDZIEMBTRGNLC-SNAWJCMRSA-N 0 2 335.272 3.074 40 5 EGBBLN Cc1ccc(NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c(C)c1O ZINC000055616284 214334058 /nfs/dbraw/zinc/33/40/58/214334058.db2.gz FCNVZBFAKAQIIT-UHFFFAOYSA-N 0 2 336.369 3.026 40 5 EGBBLN O=C(NCC1(Sc2ccccc2)CC1)c1cccc(O)c1[N+](=O)[O-] ZINC000390834289 324284167 /nfs/dbraw/zinc/28/41/67/324284167.db2.gz VUQYBXDMWCZPAL-UHFFFAOYSA-N 0 2 344.392 3.355 40 5 EGBBLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022259023 1424789287 /nfs/dbraw/zinc/78/92/87/1424789287.db2.gz HMOMULICUFQTQU-UHFFFAOYSA-N 0 2 342.760 3.058 40 5 EGBBLN