smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CN2CCCn3cccc3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036347758 211659346 /nfs/dbraw/zinc/65/93/46/211659346.db2.gz ZWQSXGRLBTZZDV-JOCHJYFZSA-N 0 1 361.445 4.700 50 5 FJBAMN O=[N+]([O-])c1cccc(CN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c1 ZINC000084380163 571084365 /nfs/dbraw/zinc/08/43/65/571084365.db2.gz DDNKNBPXTMQLNI-UHFFFAOYSA-N 0 1 351.381 4.505 50 5 FJBAMN COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)cc([N+](=O)[O-])c1O ZINC000035593096 571182691 /nfs/dbraw/zinc/18/26/91/571182691.db2.gz BWPUCNNYQZYRFA-SNAWJCMRSA-N 0 1 356.403 4.706 50 5 FJBAMN O=[N+]([O-])c1ccc2nc(Nc3nc4ccccc4nc3Cl)sc2c1 ZINC000016545152 571201368 /nfs/dbraw/zinc/20/13/68/571201368.db2.gz WZDMLCBCNNXRAV-UHFFFAOYSA-N 0 1 357.782 4.545 50 5 FJBAMN Cc1ccccc1[C@@H]1c2cccn2CCCN1Cc1ccccc1[N+](=O)[O-] ZINC000036348299 205010631 /nfs/dbraw/zinc/01/06/31/205010631.db2.gz YAJXBPLDNVAAIS-JOCHJYFZSA-N 0 1 361.445 4.700 50 5 FJBAMN O=[N+]([O-])c1ccc(-c2ccc(CN3CCCC[C@H]3c3cccnc3)o2)cc1 ZINC000022078458 571336456 /nfs/dbraw/zinc/33/64/56/571336456.db2.gz XZOZUCFYZXXYTG-FQEVSTJZSA-N 0 1 363.417 4.977 50 5 FJBAMN CCc1ccc([C@@H](NCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1 ZINC000057568051 205243342 /nfs/dbraw/zinc/24/33/42/205243342.db2.gz VXOBDGIKXZOOQG-FQEVSTJZSA-N 0 1 370.449 4.511 50 5 FJBAMN C/C(=C\c1ccc(C(C)C)cc1)[C@@H]1NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000003898254 571171495 /nfs/dbraw/zinc/17/14/95/571171495.db2.gz PXNIWSPXJSWGSE-JGVXIJAESA-N 0 1 352.434 4.809 50 5 FJBAMN O=[N+]([O-])c1ccc(-c2ccc(CN3CCCC[C@@H]3c3cccnc3)o2)cc1 ZINC000022078456 571336459 /nfs/dbraw/zinc/33/64/59/571336459.db2.gz XZOZUCFYZXXYTG-HXUWFJFHSA-N 0 1 363.417 4.977 50 5 FJBAMN O=[N+]([O-])c1ccc(Cl)cc1CN1CCC2(C=Cc3ccccc32)CC1 ZINC000055142029 571117007 /nfs/dbraw/zinc/11/70/07/571117007.db2.gz JCGGYBUHAZGTJW-UHFFFAOYSA-N 0 1 354.837 4.809 50 5 FJBAMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nc(-c2ccccc2)n[nH]1 ZINC000001047245 571144655 /nfs/dbraw/zinc/14/46/55/571144655.db2.gz GQFPCGBVUBXVPE-UHFFFAOYSA-N 0 1 366.324 4.550 50 5 FJBAMN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(Cl)c2ccccc2c1O ZINC000002841123 571341325 /nfs/dbraw/zinc/34/13/25/571341325.db2.gz MLIXXTQKHWNRCZ-UHFFFAOYSA-N 0 1 356.765 4.668 50 5 FJBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000008536496 570682889 /nfs/dbraw/zinc/68/28/89/570682889.db2.gz BGIYKDUASORTBB-UHFFFAOYSA-N 0 1 360.348 4.853 50 5 in-vivo FJBAMN Cc1ccccc1[C@H]1c2cccn2CCCN1Cc1ccccc1[N+](=O)[O-] ZINC000036348300 571248231 /nfs/dbraw/zinc/24/82/31/571248231.db2.gz YAJXBPLDNVAAIS-QFIPXVFZSA-N 0 1 361.445 4.700 50 5 FJBAMN O=c1cc(CN2CCC[C@@H](C(F)(F)F)C2)c2c(ccc3ccccc32)o1 ZINC000057332250 205236862 /nfs/dbraw/zinc/23/68/62/205236862.db2.gz VCNKBYZDDSBDGZ-OAHLLOKOSA-N 0 1 361.363 4.721 50 5 FJBAMN O=c1cc(CN2CCC[C@H](C(F)(F)F)C2)c2c(ccc3ccccc32)o1 ZINC000057332248 205236883 /nfs/dbraw/zinc/23/68/83/205236883.db2.gz VCNKBYZDDSBDGZ-HNNXBMFYSA-N 0 1 361.363 4.721 50 5 FJBAMN O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000055544112 136126960 /nfs/dbraw/zinc/12/69/60/136126960.db2.gz RRFJSZLWUJGQBF-UHFFFAOYSA-N 0 1 373.456 4.584 50 5 FJBAMN O=C1C(=Nc2ccccc2)C[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000100296938 222240543 /nfs/dbraw/zinc/24/05/43/222240543.db2.gz ZVNJNHBRYFLYBW-OAQYLSRUSA-N 0 1 371.396 4.679 50 5 FJBAMN O=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)c1ccc([N+](=O)[O-])cc1 ZINC000005635191 570682925 /nfs/dbraw/zinc/68/29/25/570682925.db2.gz GVNOBCOZASYSIA-UHFFFAOYSA-N 0 1 364.405 4.771 50 5 FJBAMN O=[N+]([O-])c1ccc(Cl)c(CN2CCC3(C=Cc4ccccc43)CC2)c1 ZINC000001231661 210338733 /nfs/dbraw/zinc/33/87/33/210338733.db2.gz QHZOLLMUDSSYQW-UHFFFAOYSA-N 0 1 354.837 4.809 50 5 FJBAMN Cc1nc2cc(NCc3cccc([N+](=O)[O-])c3)ccc2n1Cc1ccccc1 ZINC000001221291 210336564 /nfs/dbraw/zinc/33/65/64/210336564.db2.gz NDFYLZLWZNIHRL-UHFFFAOYSA-N 0 1 372.428 4.913 50 5 FJBAMN C[C@H](Sc1nc(C=Cc2ccc(F)cc2)n[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000012928809 220043784 /nfs/dbraw/zinc/04/37/84/220043784.db2.gz XARVDKDDAUUFAT-PMDBQALLSA-N 0 1 370.409 4.876 50 5 FJBAMN O=C(Nc1ccc([N+](=O)[O-])cc1O)C1[C@H]2CC/C=C/CC/C=C\CC[C@H]12 ZINC000245380427 527263727 /nfs/dbraw/zinc/26/37/27/527263727.db2.gz YWCQKKGLXGBROQ-PLCCKUGISA-N 0 1 356.422 4.568 50 5 FJBAMN C/C(=C\c1ccc(C(C)C)cc1)[C@@H]1NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000003898253 571171458 /nfs/dbraw/zinc/17/14/58/571171458.db2.gz PXNIWSPXJSWGSE-ILDYZPHXSA-N 0 1 352.434 4.809 50 5 FJBAMN O=[N+]([O-])c1ccc(Oc2nc(-c3ccccc3O)nc3ccccc32)cc1 ZINC000002251160 571293617 /nfs/dbraw/zinc/29/36/17/571293617.db2.gz PHBFHFIMUBUMEI-UHFFFAOYSA-N 0 1 359.341 4.703 50 5 FJBAMN COc1cc(/C=C\c2nc3cc(Cl)ccc3s2)cc([N+](=O)[O-])c1O ZINC000096766110 222129200 /nfs/dbraw/zinc/12/92/00/222129200.db2.gz KHTUQEOJTAUXKU-DJWKRKHSSA-N 0 1 362.794 4.743 50 5 FJBAMN O=C(Nc1ccc([N+](=O)[O-])cc1O)C1[C@@H]2CC/C=C/CC/C=C\CC[C@@H]12 ZINC000245380426 527264178 /nfs/dbraw/zinc/26/41/78/527264178.db2.gz YWCQKKGLXGBROQ-IMTPOMJSSA-N 0 1 356.422 4.568 50 5 FJBAMN O=[N+]([O-])c1cc(CN2CCC3(C=Cc4ccccc43)CC2)ccc1Cl ZINC000004983936 570571498 /nfs/dbraw/zinc/57/14/98/570571498.db2.gz RYRTYDLGIXQGGW-UHFFFAOYSA-N 0 1 354.837 4.809 50 5 FJBAMN Cc1[nH]c(SCc2cccc([N+](=O)[O-])c2C)nc1Cc1ccccc1 ZINC000059122203 221123885 /nfs/dbraw/zinc/12/38/85/221123885.db2.gz HTTFJPZBSDLNQT-UHFFFAOYSA-N 0 1 353.447 4.818 50 5 FJBAMN CN(Cc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000071793382 221376351 /nfs/dbraw/zinc/37/63/51/221376351.db2.gz CUAZCOHSVQECLA-NRFANRHFSA-N 0 1 350.393 4.955 50 5 FJBAMN CN(Cc1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000071793383 221377049 /nfs/dbraw/zinc/37/70/49/221377049.db2.gz CUAZCOHSVQECLA-OAQYLSRUSA-N 0 1 350.393 4.955 50 5 FJBAMN O=C(Nc1ccc([N+](=O)[O-])cc1O)[C@H]1[C@@H]2CC/C=C/CC/C=C\CC[C@@H]21 ZINC000245380425 527263288 /nfs/dbraw/zinc/26/32/88/527263288.db2.gz YWCQKKGLXGBROQ-HZPIBMMSSA-N 0 1 356.422 4.568 50 5 FJBAMN O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O ZINC000004611017 207032463 /nfs/dbraw/zinc/03/24/63/207032463.db2.gz AVULBMQWQQWAKG-UHFFFAOYSA-N 0 1 361.568 4.513 50 5 FJBAMN CC(C)c1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000004678651 207037541 /nfs/dbraw/zinc/03/75/41/207037541.db2.gz MTEOEYXATBJTQD-UHFFFAOYSA-N 0 1 350.422 4.731 50 5 FJBAMN Cc1ccc(CN2CCCn3cccc3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036347757 208156569 /nfs/dbraw/zinc/15/65/69/208156569.db2.gz ZWQSXGRLBTZZDV-QFIPXVFZSA-N 0 1 361.445 4.700 50 5 FJBAMN CCc1ccc([C@H](NCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1 ZINC000057568048 221091941 /nfs/dbraw/zinc/09/19/41/221091941.db2.gz VXOBDGIKXZOOQG-HXUWFJFHSA-N 0 1 370.449 4.511 50 5 FJBAMN O=C1C(=Nc2ccccc2)C[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000100296940 222240332 /nfs/dbraw/zinc/24/03/32/222240332.db2.gz ZVNJNHBRYFLYBW-NRFANRHFSA-N 0 1 371.396 4.679 50 5 FJBAMN C/C(=C\c1ccc(C(C)C)cc1)[C@H]1NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000003898255 571171415 /nfs/dbraw/zinc/17/14/15/571171415.db2.gz PXNIWSPXJSWGSE-OBGFRTIKSA-N 0 1 352.434 4.809 50 5 FJBAMN COc1cc(/C=C\c2nc3cc(C)c(C)cc3s2)cc([N+](=O)[O-])c1O ZINC000096767226 571336334 /nfs/dbraw/zinc/33/63/34/571336334.db2.gz BWPUCNNYQZYRFA-PLNGDYQASA-N 0 1 356.403 4.706 50 5 FJBAMN Cc1cccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[nH]c21 ZINC000000821795 206836322 /nfs/dbraw/zinc/83/63/22/206836322.db2.gz QSLIBZWDLWYUEQ-UHFFFAOYSA-N 0 1 372.384 4.699 50 5 FJBAMN COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c21 ZINC000013130921 560090966 /nfs/dbraw/zinc/09/09/66/560090966.db2.gz LWESBHWAOZORCQ-UHFFFAOYSA-N 0 1 366.369 4.621 50 5 endogenous,in-man FJBAMN C/C(=C\c1ccc(C(C)C)cc1)[C@H]1NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000002029287 571206744 /nfs/dbraw/zinc/20/67/44/571206744.db2.gz PXNIWSPXJSWGSE-LXQVRLNASA-N 0 1 352.434 4.809 50 5 FJBAMN CC(C)(C)c1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1 ZINC000024758019 568079195 /nfs/dbraw/zinc/07/91/95/568079195.db2.gz DNPSPDMFKJHKFF-UHFFFAOYSA-N 0 1 372.812 4.674 50 5 FJBAMN COc1ccc2nc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2c1 ZINC000000712843 568119881 /nfs/dbraw/zinc/11/98/81/568119881.db2.gz CSPMYLKWPRIKHY-UHFFFAOYSA-N 0 1 369.324 4.650 50 5 FJBAMN COc1cc(/C=C/c2nc3cc(Cl)ccc3s2)cc([N+](=O)[O-])c1O ZINC000035587925 208132520 /nfs/dbraw/zinc/13/25/20/208132520.db2.gz KHTUQEOJTAUXKU-GORDUTHDSA-N 0 1 362.794 4.743 50 5 FJBAMN CCCCN(Cc1ccco1)C(=O)c1c[nH]c2c3ccccc3ccc2c1=O ZINC000055154112 221060200 /nfs/dbraw/zinc/06/02/00/221060200.db2.gz ALKAKQZQTHIOAJ-UHFFFAOYSA-N 0 1 374.440 4.717 50 5 FJBAMN O=C(Nc1ccc([N+](=O)[O-])cc1O)[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]21 ZINC000245380424 527263141 /nfs/dbraw/zinc/26/31/41/527263141.db2.gz YWCQKKGLXGBROQ-HIVMJAFUSA-N 0 1 356.422 4.568 50 5 FJBAMN