smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CCCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004182325 173019460 /nfs/dbraw/zinc/01/94/60/173019460.db2.gz XNADLAKKHYPORF-UHFFFAOYSA-N 1 1 235.287 1.737 40 5 BDBBMO C[N@@H+](CCO)Cc1ccc([N+](=O)[O-])cc1 ZINC000038762477 350738077 /nfs/dbraw/zinc/73/80/77/350738077.db2.gz WHPGFIPBWHDGGE-UHFFFAOYSA-N 1 1 210.233 1.019 40 5 BDBBMO C[NH+]1CCN(c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000048567854 132355598 /nfs/dbraw/zinc/35/55/98/132355598.db2.gz FAUACWKLZAFYTG-UHFFFAOYSA-N 1 1 239.250 1.486 40 5 BDBBMO CC(C)[N@@H+](CCO)Cc1cccc([N+](=O)[O-])c1 ZINC000049824782 384572020 /nfs/dbraw/zinc/57/20/20/384572020.db2.gz KFXUZCATZBYRPD-UHFFFAOYSA-N 1 1 238.287 1.798 40 5 BDBBMO C[NH+](C)CCOC(c1ccc(F)s1)[N+](=O)[O-] ZINC000228915795 521793713 /nfs/dbraw/zinc/79/37/13/521793713.db2.gz NAZQRKSPOGPMMU-SECBINFHSA-N 1 1 248.279 1.741 40 5 BDBBMO O=[N+]([O-])c1ccc(C[N@H+](CCO)C2CC2)cc1 ZINC000048347386 342672433 /nfs/dbraw/zinc/67/24/33/342672433.db2.gz ZPDXZCGATGXFEI-UHFFFAOYSA-N 1 1 236.271 1.552 40 5 BDBBMO CC[N@@H+](CCO)Cc1cccc([N+](=O)[O-])c1 ZINC000049754204 383824753 /nfs/dbraw/zinc/82/47/53/383824753.db2.gz QQGCZIYTLMWIJW-UHFFFAOYSA-N 1 1 224.260 1.409 40 5 BDBBMO CCOC(=O)[C@H]([NH3+])Cc1cccc([N+](=O)[O-])c1 ZINC000069553645 521260574 /nfs/dbraw/zinc/26/05/74/521260574.db2.gz QKOPPMGWVZNVOI-SNVBAGLBSA-N 1 1 238.243 1.028 40 5 BDBBMO Cc1[nH+]ccn1-c1ccc([N+](=O)[O-])cc1C(N)=O ZINC000072190852 643221970 /nfs/dbraw/zinc/22/19/70/643221970.db2.gz GCSHITZIDDQFHW-UHFFFAOYSA-N 1 1 246.226 1.188 40 5 BDBBMO CNC(=[NH2+])SCc1cc([N+](=O)[O-])ccc1O ZINC000255190160 173211018 /nfs/dbraw/zinc/21/10/18/173211018.db2.gz VITFXTIGBXIVER-UHFFFAOYSA-N 1 1 241.272 1.688 40 5 BDBBMO O=[N+]([O-])c1cccc(C[N@H+](CCO)C2CC2)c1 ZINC000048065122 343570984 /nfs/dbraw/zinc/57/09/84/343570984.db2.gz GTHUOPYHZAHKED-UHFFFAOYSA-N 1 1 236.271 1.552 40 5 BDBBMO O=[N+]([O-])c1ccc(C[NH2+]C2COC2)cc1 ZINC000082488105 384307309 /nfs/dbraw/zinc/30/73/09/384307309.db2.gz FFSSACDJAKUXMN-UHFFFAOYSA-N 1 1 208.217 1.083 40 5 BDBBMO [NH3+]Cc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000035697463 387550228 /nfs/dbraw/zinc/55/02/28/387550228.db2.gz VRBFZLQIYKEFAM-UHFFFAOYSA-N 1 1 220.188 1.104 40 5 BDBBMO C[NH+]1CCN(c2cc(F)cc([N+](=O)[O-])c2)CC1 ZINC000098181677 384737237 /nfs/dbraw/zinc/73/72/37/384737237.db2.gz XKZCRNRLAKLTKX-UHFFFAOYSA-N 1 1 239.250 1.486 40 5 BDBBMO Cc1ccc(NC(=O)C[NH+](C)C)cc1[N+](=O)[O-] ZINC000118288862 388729060 /nfs/dbraw/zinc/72/90/60/388729060.db2.gz BBUVLWHGYCFHSW-UHFFFAOYSA-N 1 1 237.259 1.403 40 5 BDBBMO COCC[N@H+]1CCc2cc([N+](=O)[O-])ccc2C1 ZINC000218744573 174316389 /nfs/dbraw/zinc/31/63/89/174316389.db2.gz SZZQMYOJWAVZNL-UHFFFAOYSA-N 1 1 236.271 1.599 40 5 BDBBMO C[C@H]([NH3+])c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000082751643 384710138 /nfs/dbraw/zinc/71/01/38/384710138.db2.gz RSKKLOVGEVEZNZ-ZETCQYMHSA-N 1 1 247.258 1.323 40 5 BDBBMO Cc1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000045886114 132298597 /nfs/dbraw/zinc/29/85/97/132298597.db2.gz VPOYTBXXVFMYQA-UHFFFAOYSA-N 1 1 235.287 1.655 40 5 BDBBMO CC[N@H+]1CCc2cc([N+](=O)[O-])ccc2C1 ZINC000117620303 170025860 /nfs/dbraw/zinc/02/58/60/170025860.db2.gz ZWWMEJPVFSLVRU-UHFFFAOYSA-N 1 1 206.245 1.973 40 5 BDBBMO [NH3+]CC(=O)c1c([N+](=O)[O-])cccc1C(F)(F)F ZINC000169801744 188161972 /nfs/dbraw/zinc/16/19/72/188161972.db2.gz YBGDMKWJCTWAGG-UHFFFAOYSA-N 1 1 248.160 1.755 40 5 BDBBMO C[N@H+]1CC[C@@H](Oc2ccc([N+](=O)[O-])cc2)C1 ZINC000035635953 173128798 /nfs/dbraw/zinc/12/87/98/173128798.db2.gz JCOQCIOOCBCHDU-LLVKDONJSA-N 1 1 222.244 1.678 40 5 BDBBMO [NH3+]CC(=O)c1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000169801754 387869447 /nfs/dbraw/zinc/86/94/47/387869447.db2.gz GNNJTHLOUJWDKX-UHFFFAOYSA-N 1 1 248.160 1.755 40 5 BDBBMO CC[N@@H+](CCO)Cc1ccc([N+](=O)[O-])cc1 ZINC000049754178 383823255 /nfs/dbraw/zinc/82/32/55/383823255.db2.gz WNVOVCIAMGKZAS-UHFFFAOYSA-N 1 1 224.260 1.409 40 5 BDBBMO [NH3+]Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000035533201 387370435 /nfs/dbraw/zinc/37/04/35/387370435.db2.gz OEXBMWDORUEZKX-UHFFFAOYSA-N 1 1 220.188 1.104 40 5 BDBBMO [NH3+]CCCNCc1ccc([N+](=O)[O-])cc1 ZINC000003852009 181383693 /nfs/dbraw/zinc/38/36/93/181383693.db2.gz DTAYWASIRKMWDV-UHFFFAOYSA-N 1 1 209.249 1.033 40 5 BDBBMO O=[N+]([O-])c1cccc(C[NH2+]C2COC2)c1 ZINC000071792170 182943720 /nfs/dbraw/zinc/94/37/20/182943720.db2.gz OUVXUNHUNFPPQR-UHFFFAOYSA-N 1 1 208.217 1.083 40 5 BDBBMO C[N@H+]1CC[C@H](Oc2ccc([N+](=O)[O-])cc2)C1 ZINC000035635951 173156399 /nfs/dbraw/zinc/15/63/99/173156399.db2.gz JCOQCIOOCBCHDU-NSHDSACASA-N 1 1 222.244 1.678 40 5 BDBBMO COc1ccc(C[N+](C)(C)N)cc1OC ZINC000001637926 175118023 /nfs/dbraw/zinc/11/80/23/175118023.db2.gz NCHBOCSMLIUTNY-UHFFFAOYSA-N 1 1 211.285 1.154 40 5 in-vitro BDBBMO CCOC(=O)[C@@H]([NH3+])Cc1cccc([N+](=O)[O-])c1 ZINC000069553647 521074341 /nfs/dbraw/zinc/07/43/41/521074341.db2.gz QKOPPMGWVZNVOI-JTQLQIEISA-N 1 1 238.243 1.028 40 5 BDBBMO C[N@@H+](CCO)Cc1cccc([N+](=O)[O-])c1 ZINC000049633350 342673428 /nfs/dbraw/zinc/67/34/28/342673428.db2.gz RXFFAMGBOWWXNS-UHFFFAOYSA-N 1 1 210.233 1.019 40 5 BDBBMO CC(C)[N@@H+](CCO)Cc1ccc([N+](=O)[O-])cc1 ZINC000049802013 383823072 /nfs/dbraw/zinc/82/30/72/383823072.db2.gz GKXKMVCWMFZEPU-UHFFFAOYSA-N 1 1 238.287 1.798 40 5 BDBBMO O=[N+]([O-])c1cccnc1N1CC[N@H+]2CCC[C@@H]2C1 ZINC000024659581 132267024 /nfs/dbraw/zinc/26/70/24/132267024.db2.gz SSVYWQCORLQPLT-SNVBAGLBSA-N 1 1 248.286 1.274 40 5 BDBBMO C[NH+](C)CCNCc1ccc([N+](=O)[O-])cc1 ZINC000020056958 521787872 /nfs/dbraw/zinc/78/78/72/521787872.db2.gz YOEVEYQQUXHSQY-UHFFFAOYSA-N 1 1 223.276 1.246 40 5 BDBBMO O=[N+]([O-])c1cccc(C[N@@H+]2CC[C@H](O)C2)c1 ZINC000038538862 372694993 /nfs/dbraw/zinc/69/49/93/372694993.db2.gz LKEWGWDXLPFRKT-NSHDSACASA-N 1 1 222.244 1.161 40 5 BDBBMO C[C@@H]([NH3+])c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000082751644 384562839 /nfs/dbraw/zinc/56/28/39/384562839.db2.gz RSKKLOVGEVEZNZ-SSDOTTSWSA-N 1 1 247.258 1.323 40 5 BDBBMO O=[N+]([O-])c1cccc(C[N@@H+]2CC[C@@H](O)C2)c1 ZINC000038538864 372694978 /nfs/dbraw/zinc/69/49/78/372694978.db2.gz LKEWGWDXLPFRKT-LLVKDONJSA-N 1 1 222.244 1.161 40 5 BDBBMO C[NH+](C)CCOC(c1ccc(F)s1)[N+](=O)[O-] ZINC000228915785 521796281 /nfs/dbraw/zinc/79/62/81/521796281.db2.gz NAZQRKSPOGPMMU-VIFPVBQESA-N 1 1 248.279 1.741 40 5 BDBBMO C[NH+](C)CCNCc1cccc([N+](=O)[O-])c1 ZINC000020056959 388752685 /nfs/dbraw/zinc/75/26/85/388752685.db2.gz QAHRWCIPSQYHBY-UHFFFAOYSA-N 1 1 223.276 1.246 40 5 BDBBMO CCOC(=O)[C@H]([NH3+])Cc1ccc([N+](=O)[O-])cc1 ZINC000069553691 170274605 /nfs/dbraw/zinc/27/46/05/170274605.db2.gz BNIKYBDDYIQCEB-SNVBAGLBSA-N 1 1 238.243 1.028 40 5 BDBBMO C[N@@H+]1C[C@H]2CN(c3ccc([N+](=O)[O-])cc3)C[C@H]2C1 ZINC000026895926 173200067 /nfs/dbraw/zinc/20/00/67/173200067.db2.gz MDXHLQQRWAKCBH-PHIMTYICSA-N 1 1 247.298 1.593 40 5 BDBBMO