smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988963 177076873 /nfs/dbraw/zinc/07/68/73/177076873.db2.gz ABVHBEYYUFWLQX-NSHDSACASA-N 1 1 234.299 2.969 50 5 BFBAMO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCCC1 ZINC000004988937 346398864 /nfs/dbraw/zinc/39/88/64/346398864.db2.gz SQPOWAWPJQQOJH-UHFFFAOYSA-N 1 1 240.690 2.844 50 5 BFBAMO C[N@@H+](Cc1c(F)cccc1[N+](=O)[O-])CC1CC1 ZINC000089350754 383960013 /nfs/dbraw/zinc/96/00/13/383960013.db2.gz RVHZLWLQRNRJSQ-UHFFFAOYSA-N 1 1 238.262 2.576 50 5 BFBAMO C[N@H+](Cc1c(F)cccc1[N+](=O)[O-])CC1CC1 ZINC000089350754 383960024 /nfs/dbraw/zinc/96/00/24/383960024.db2.gz RVHZLWLQRNRJSQ-UHFFFAOYSA-N 1 1 238.262 2.576 50 5 BFBAMO CCCC[N@@H+](C)Cc1cccc([N+](=O)[O-])c1 ZINC000002479831 371554662 /nfs/dbraw/zinc/55/46/62/371554662.db2.gz XAULBHVCTWBVEX-UHFFFAOYSA-N 1 1 222.288 2.827 50 5 BFBAMO C[C@H]1CCC[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000000215742 177102404 /nfs/dbraw/zinc/10/24/04/177102404.db2.gz LWKZOWAGVYOREK-NSHDSACASA-N 1 1 234.299 2.827 50 5 BFBAMO CC[N@@H+](C)[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000075682463 359646408 /nfs/dbraw/zinc/64/64/08/359646408.db2.gz RUZMEBMKBKBBKH-SECBINFHSA-N 1 1 208.261 2.608 50 5 BFBAMO C[NH+](C)/C=C/Sc1ccc([N+](=O)[O-])cc1 ZINC000104751286 410956027 /nfs/dbraw/zinc/95/60/27/410956027.db2.gz UZBCDDFVSHUFKO-BQYQJAHWSA-N 1 1 224.285 2.720 50 5 BFBAMO CC1(C)CC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1F ZINC000084673520 488079373 /nfs/dbraw/zinc/07/93/73/488079373.db2.gz PTGWLHVIVCAJSC-UHFFFAOYSA-N 1 1 238.262 2.718 50 5 BFBAMO CC1(C)CC[N@H+]1Cc1ccc([N+](=O)[O-])cc1F ZINC000084673520 488079385 /nfs/dbraw/zinc/07/93/85/488079385.db2.gz PTGWLHVIVCAJSC-UHFFFAOYSA-N 1 1 238.262 2.718 50 5 BFBAMO CCCC[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000002489825 342721348 /nfs/dbraw/zinc/72/13/48/342721348.db2.gz PFBXJLBPNIXSIN-UHFFFAOYSA-N 1 1 222.288 2.827 50 5 BFBAMO O=[N+]([O-])c1cc(C[NH+]2CCCC2)ccc1Cl ZINC000037403687 363999541 /nfs/dbraw/zinc/99/95/41/363999541.db2.gz BLNLGGYHWKOGNH-UHFFFAOYSA-N 1 1 240.690 2.844 50 5 BFBAMO O=[N+]([O-])c1cccc(-c2[nH+]cc3ccccn32)c1 ZINC000000126044 344554940 /nfs/dbraw/zinc/55/49/40/344554940.db2.gz JOTGZHHDHITSSG-UHFFFAOYSA-N 1 1 239.234 2.910 50 5 BFBAMO CC(C)c1[nH+]ccn1Cc1ccc([N+](=O)[O-])cc1 ZINC000016576039 359341103 /nfs/dbraw/zinc/34/11/03/359341103.db2.gz MGUVUVANZDHXGT-UHFFFAOYSA-N 1 1 245.282 2.963 50 5 BFBAMO C[C@@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000004987458 176101977 /nfs/dbraw/zinc/10/19/77/176101977.db2.gz DSXIOZNUPJGVGI-LLVKDONJSA-N 1 1 234.299 2.827 50 5 BFBAMO C[NH+](C)/C=C/c1ccc(Cl)cc1[N+](=O)[O-] ZINC000052530226 172350941 /nfs/dbraw/zinc/35/09/41/172350941.db2.gz LCZWNRSELOSSFW-AATRIKPKSA-N 1 1 226.663 2.781 50 5 BFBAMO C[C@@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988962 176074484 /nfs/dbraw/zinc/07/44/84/176074484.db2.gz ABVHBEYYUFWLQX-LLVKDONJSA-N 1 1 234.299 2.969 50 5 BFBAMO C[C@@H]1CCC[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000000215746 176101884 /nfs/dbraw/zinc/10/18/84/176101884.db2.gz LWKZOWAGVYOREK-LLVKDONJSA-N 1 1 234.299 2.827 50 5 BFBAMO C[C@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000000279134 177077717 /nfs/dbraw/zinc/07/77/17/177077717.db2.gz MNUHWTZVEWRRBU-NSHDSACASA-N 1 1 234.299 2.969 50 5 BFBAMO C[C@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000023281737 177101212 /nfs/dbraw/zinc/10/12/12/177101212.db2.gz UFRGLHVVKVJGMW-NSHDSACASA-N 1 1 234.299 2.827 50 5 BFBAMO CCC[N@@H+](CC)Cc1cccc([N+](=O)[O-])c1 ZINC000040119889 169128488 /nfs/dbraw/zinc/12/84/88/169128488.db2.gz RDLDGQAPKZMMTA-UHFFFAOYSA-N 1 1 222.288 2.827 50 5 BFBAMO C[NH+](C)/C=C\Sc1ccc([N+](=O)[O-])cc1 ZINC000195792752 388596953 /nfs/dbraw/zinc/59/69/53/388596953.db2.gz UZBCDDFVSHUFKO-FPLPWBNLSA-N 1 1 224.285 2.720 50 5 BFBAMO CC[N@@H+](C)[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000075682458 344015290 /nfs/dbraw/zinc/01/52/90/344015290.db2.gz RUZMEBMKBKBBKH-VIFPVBQESA-N 1 1 208.261 2.608 50 5 BFBAMO C[C@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000004987459 177102510 /nfs/dbraw/zinc/10/25/10/177102510.db2.gz DSXIOZNUPJGVGI-NSHDSACASA-N 1 1 234.299 2.827 50 5 BFBAMO O=[N+]([O-])c1cc(F)ccc1/C=C/[NH+]1CCCC1 ZINC000059299534 388393346 /nfs/dbraw/zinc/39/33/46/388393346.db2.gz RXOWSHZUOGYDAH-VMPITWQZSA-N 1 1 236.246 2.800 50 5 BFBAMO O=[N+]([O-])c1ccc(-c2[nH+]cc3ccccn32)cc1 ZINC000000145307 342677012 /nfs/dbraw/zinc/67/70/12/342677012.db2.gz BYQQHGNPRCWMHR-UHFFFAOYSA-N 1 1 239.234 2.910 50 5 BFBAMO CCCC[N@@H+](C)Cc1ccc([N+](=O)[O-])cc1 ZINC000002489758 347039517 /nfs/dbraw/zinc/03/95/17/347039517.db2.gz RQHPJZYVMMBAOQ-UHFFFAOYSA-N 1 1 222.288 2.827 50 5 BFBAMO C[NH+](C)/C=C/c1ccc2cccnc2c1[N+](=O)[O-] ZINC000056981643 172351392 /nfs/dbraw/zinc/35/13/92/172351392.db2.gz PQNZCVICGJMCPY-VQHVLOKHSA-N 1 1 243.266 2.675 50 5 BFBAMO C[C@@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000023281735 176101643 /nfs/dbraw/zinc/10/16/43/176101643.db2.gz UFRGLHVVKVJGMW-LLVKDONJSA-N 1 1 234.299 2.827 50 5 BFBAMO CC(C)c1[nH+]ccn1Cc1cccc([N+](=O)[O-])c1 ZINC000030947873 371994917 /nfs/dbraw/zinc/99/49/17/371994917.db2.gz YIINQPXWFWYPNE-UHFFFAOYSA-N 1 1 245.282 2.963 50 5 BFBAMO COc1cccc(/C=C/[NH+]2CCCC2)c1[N+](=O)[O-] ZINC000049942677 175240805 /nfs/dbraw/zinc/24/08/05/175240805.db2.gz MVLONDZYHRQJTM-JXMROGBWSA-N 1 1 248.282 2.670 50 5 BFBAMO C[C@@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000004989030 176074019 /nfs/dbraw/zinc/07/40/19/176074019.db2.gz MNUHWTZVEWRRBU-LLVKDONJSA-N 1 1 234.299 2.969 50 5 BFBAMO