smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1 ZINC000004987971 529820200 /nfs/dbraw/zinc/82/02/00/529820200.db2.gz QORYOCYECXKNSZ-YRNVUSSQSA-N 0 3 282.343 3.740 50 5 CHBAHN CC([C@@H](Sc1ccccc1N)c1ccccc1)[N+](=O)[O-] ZINC000000101686 567911238 /nfs/dbraw/zinc/91/12/38/567911238.db2.gz INJWQHQNDINBMN-IAQYHMDHSA-N 0 3 288.372 3.767 50 5 CHBAHN C[C@@H]1C[C@@H](C)CN(C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988449 170049304 /nfs/dbraw/zinc/04/93/04/170049304.db2.gz MLIFNSQYMKISJW-VTGPQGOBSA-N 0 3 274.364 3.586 50 5 CHBAHN CC[C@H]1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000000215857 567925127 /nfs/dbraw/zinc/92/51/27/567925127.db2.gz POPOFVNWGIWNGF-HEWZJLJBSA-N 0 3 274.364 3.873 50 5 CHBAHN C[C@H](NC/C=C\c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000097288913 567143000 /nfs/dbraw/zinc/14/30/00/567143000.db2.gz WLZIPPOQQSTNSL-JOHMGYAOSA-N 0 3 282.343 3.959 50 5 CHBAHN O=[N+]([O-])c1ccc(CN2CCC[C@H]2c2ccccc2)cc1 ZINC000054669768 570375210 /nfs/dbraw/zinc/37/52/10/570375210.db2.gz PZBKBNLJEGNUAT-KRWDZBQOSA-N 0 3 282.343 3.932 50 5 CHBAHN O=[N+]([O-])c1cccc(CN2CCC[C@@H]3CCCC[C@@H]32)c1 ZINC000004987917 170049283 /nfs/dbraw/zinc/04/92/83/170049283.db2.gz RTZGVAHKUUQAEU-HOCLYGCPSA-N 0 3 274.364 3.749 50 5 CHBAHN O=[N+]([O-])c1ccc(CN[C@H]2CCCc3ccccc32)cc1 ZINC000004891755 170036901 /nfs/dbraw/zinc/03/69/01/170036901.db2.gz SXADGYYMOIHTNA-KRWDZBQOSA-N 0 3 282.343 3.762 50 5 CHBAHN CCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000055292144 570393966 /nfs/dbraw/zinc/39/39/66/570393966.db2.gz LKWNUXWELUKOGM-UHFFFAOYSA-N 0 3 270.332 3.617 50 5 CHBAHN C[C@H]1CCCCN1CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000032935518 567875957 /nfs/dbraw/zinc/87/59/57/567875957.db2.gz ZGMOKCNCVYSHGI-NSHDSACASA-N 0 3 297.786 3.535 50 5 CHBAHN CCN(Cc1ccccc1)Cc1cccc([N+](=O)[O-])c1 ZINC000004988693 170049388 /nfs/dbraw/zinc/04/93/88/170049388.db2.gz KWZBAJPFRDZPMM-UHFFFAOYSA-N 0 3 270.332 3.617 50 5 CHBAHN O=[N+]([O-])c1cccc(-c2nc3c(c(=S)[nH]2)CCCC3)c1 ZINC000006414746 170199607 /nfs/dbraw/zinc/19/96/07/170199607.db2.gz UXENKKPUEDIECE-UHFFFAOYSA-N 0 3 287.344 3.593 50 5 CHBAHN CCCN(Cc1cc([N+](=O)[O-])ccc1Cl)CC1CC1 ZINC000000042909 567905565 /nfs/dbraw/zinc/90/55/65/567905565.db2.gz PSFNOBWNCKYXJA-UHFFFAOYSA-N 0 3 282.771 3.870 50 5 CHBAHN CC(C)[C@@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1ccccc1 ZINC000095462184 184993209 /nfs/dbraw/zinc/99/32/09/184993209.db2.gz DBTSEBOTHGQWOQ-QGZVFWFLSA-N 0 3 299.374 3.664 50 5 CHBAHN CC(C)[C@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1ccccc1 ZINC000095462183 567134492 /nfs/dbraw/zinc/13/44/92/567134492.db2.gz DBTSEBOTHGQWOQ-KRWDZBQOSA-N 0 3 299.374 3.664 50 5 CHBAHN C[C@H]1C[C@H](C)CN(C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988445 170049431 /nfs/dbraw/zinc/04/94/31/170049431.db2.gz MLIFNSQYMKISJW-MPCGPATOSA-N 0 3 274.364 3.586 50 5 CHBAHN Cc1[nH]c2c3ccccc3ccc2c(=O)c1CN1CCCC1 ZINC000008700855 170346716 /nfs/dbraw/zinc/34/67/16/170346716.db2.gz IKNLDEIGESDFCK-UHFFFAOYSA-N 0 3 292.382 3.998 50 5 CHBAHN CN1CCN(Cc2c3ccccc3cc3ccccc32)CC1 ZINC000019632865 567878006 /nfs/dbraw/zinc/87/80/06/567878006.db2.gz BUKARFUHGSNVLV-UHFFFAOYSA-N 0 3 290.410 3.740 50 5 CHBAHN O=[N+]([O-])c1cccc(CN2CCC[C@H]3CCCC[C@@H]32)c1 ZINC000004987913 170049635 /nfs/dbraw/zinc/04/96/35/170049635.db2.gz RTZGVAHKUUQAEU-ZBFHGGJFSA-N 0 3 274.364 3.749 50 5 CHBAHN CCCN(Cc1cc(Cl)ccc1[N+](=O)[O-])CC1CC1 ZINC000000215880 567822463 /nfs/dbraw/zinc/82/24/63/567822463.db2.gz XIWGDOHOHLCUAY-UHFFFAOYSA-N 0 3 282.771 3.870 50 5 CHBAHN O=[N+]([O-])c1cccc(CN2CCC[C@H]3CCCC[C@H]32)c1 ZINC000000278027 567925973 /nfs/dbraw/zinc/92/59/73/567925973.db2.gz RTZGVAHKUUQAEU-GDBMZVCRSA-N 0 3 274.364 3.749 50 5 CHBAHN O=[N+]([O-])c1ccccc1CNCCc1ccc(Cl)cc1 ZINC000019720708 570326482 /nfs/dbraw/zinc/32/64/82/570326482.db2.gz HWUPSPKQMCCHJT-UHFFFAOYSA-N 0 3 290.750 3.581 50 5 CHBAHN C[C@@H]1C[C@H](C)CN(C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988442 170049487 /nfs/dbraw/zinc/04/94/87/170049487.db2.gz MLIFNSQYMKISJW-CCSSQEOUSA-N 0 3 274.364 3.586 50 5 CHBAHN C[C@@H](NC/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000058140762 567173096 /nfs/dbraw/zinc/17/30/96/567173096.db2.gz WLZIPPOQQSTNSL-DPQIITEBSA-N 0 3 282.343 3.959 50 5 CHBAHN CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1 ZINC000004262317 567856101 /nfs/dbraw/zinc/85/61/01/567856101.db2.gz DPKHZNPWBDQZCN-UHFFFAOYSA-N 0 3 265.360 3.520 50 5 in-vitro CHBAHN CC([C@@H](Sc1ccccc1N)c1ccccc1)[N+](=O)[O-] ZINC000000101683 567911478 /nfs/dbraw/zinc/91/14/78/567911478.db2.gz INJWQHQNDINBMN-XHDPSFHLSA-N 0 3 288.372 3.767 50 5 CHBAHN O=[N+]([O-])c1ccc(CN2CCC[C@@H]2c2ccccc2)cc1 ZINC000054669770 570374987 /nfs/dbraw/zinc/37/49/87/570374987.db2.gz PZBKBNLJEGNUAT-QGZVFWFLSA-N 0 3 282.343 3.932 50 5 CHBAHN O=[N+]([O-])c1cccc(CN[C@H]2CCCc3ccccc32)c1 ZINC000004777350 170015679 /nfs/dbraw/zinc/01/56/79/170015679.db2.gz YGDUKMKCNPONLJ-KRWDZBQOSA-N 0 3 282.343 3.762 50 5 CHBAHN O=[N+]([O-])c1ccccc1-c1ccc(CN2CCCCC2)o1 ZINC000004985539 170048945 /nfs/dbraw/zinc/04/89/45/170048945.db2.gz DNRFBENUAYNADC-UHFFFAOYSA-N 0 3 286.331 3.841 50 5 CHBAHN CC(C)(C)NCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000236662255 567932791 /nfs/dbraw/zinc/93/27/91/567932791.db2.gz BZMMGLJQCDAVKU-UHFFFAOYSA-N 0 3 274.320 3.743 50 5 CHBAHN O=[N+]([O-])c1cccc(-c2ccc(CN3CCCCC3)o2)c1 ZINC000004986883 170049583 /nfs/dbraw/zinc/04/95/83/170049583.db2.gz BYOTVKDBQXTBEC-UHFFFAOYSA-N 0 3 286.331 3.841 50 5 CHBAHN CC([C@H](Sc1ccccc1N)c1ccccc1)[N+](=O)[O-] ZINC000000101679 567911287 /nfs/dbraw/zinc/91/12/87/567911287.db2.gz INJWQHQNDINBMN-ABAIWWIYSA-N 0 3 288.372 3.767 50 5 CHBAHN CC[C@@H]1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000004612449 567893750 /nfs/dbraw/zinc/89/37/50/567893750.db2.gz POPOFVNWGIWNGF-LOWQCSRCSA-N 0 3 274.364 3.873 50 5 CHBAHN CC([C@H](Sc1ccccc1N)c1ccccc1)[N+](=O)[O-] ZINC000000101677 567911165 /nfs/dbraw/zinc/91/11/65/567911165.db2.gz INJWQHQNDINBMN-NHYWBVRUSA-N 0 3 288.372 3.767 50 5 CHBAHN C[C@@H]1CCCCN1CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000032935516 567875973 /nfs/dbraw/zinc/87/59/73/567875973.db2.gz ZGMOKCNCVYSHGI-LLVKDONJSA-N 0 3 297.786 3.535 50 5 CHBAHN O=[N+]([O-])c1cccc(CN[C@@H]2CCCc3ccccc32)c1 ZINC000004777351 170015369 /nfs/dbraw/zinc/01/53/69/170015369.db2.gz YGDUKMKCNPONLJ-QGZVFWFLSA-N 0 3 282.343 3.762 50 5 CHBAHN O=[N+]([O-])c1ccc(Cl)cc1CNCCCC1CC1 ZINC000095399866 567129209 /nfs/dbraw/zinc/12/92/09/567129209.db2.gz ZWUMUNRGTCCADG-UHFFFAOYSA-N 0 3 268.744 3.528 50 5 CHBAHN O=[N+]([O-])c1ccc(CN[C@@H]2CCCc3ccccc32)cc1 ZINC000004891757 170037020 /nfs/dbraw/zinc/03/70/20/170037020.db2.gz SXADGYYMOIHTNA-QGZVFWFLSA-N 0 3 282.343 3.762 50 5 CHBAHN O=[N+]([O-])c1cccc(CN2CCC[C@@H]3CCCC[C@H]32)c1 ZINC000229911551 567863339 /nfs/dbraw/zinc/86/33/39/567863339.db2.gz RTZGVAHKUUQAEU-GOEBONIOSA-N 0 3 274.364 3.749 50 5 CHBAHN CN(C/C=C/c1ccccc1[N+](=O)[O-])CCc1ccccc1 ZINC000004987649 529820144 /nfs/dbraw/zinc/82/01/44/529820144.db2.gz UFUUFCDTWBSUSW-YRNVUSSQSA-N 0 3 296.370 3.783 50 5 CHBAHN C[C@H](NC/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000058140753 567172149 /nfs/dbraw/zinc/17/21/49/567172149.db2.gz WLZIPPOQQSTNSL-OIOXUXFSSA-N 0 3 282.343 3.959 50 5 CHBAHN C[C@H](NCc1cccc(N(C)C)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095421840 567132491 /nfs/dbraw/zinc/13/24/91/567132491.db2.gz YRQGGIGJYQGLEE-ZDUSSCGKSA-N 0 3 299.374 3.512 50 5 CHBAHN C[C@@H](NC/C=C\c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000097288914 567142468 /nfs/dbraw/zinc/14/24/68/567142468.db2.gz WLZIPPOQQSTNSL-SMJHDNPOSA-N 0 3 282.343 3.959 50 5 CHBAHN C[C@@H](NCc1cccc(N(C)C)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095421841 567130697 /nfs/dbraw/zinc/13/06/97/567130697.db2.gz YRQGGIGJYQGLEE-CYBMUJFWSA-N 0 3 299.374 3.512 50 5 CHBAHN