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+](C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1 ZINC000004987971 529820199 /nfs/dbraw/zinc/82/01/99/529820199.db2.gz QORYOCYECXKNSZ-YRNVUSSQSA-N 1 1 282.343 3.740 50 5 CHBAMO CC[C@H](c1ccncc1)[N@H+](C)/C=C/c1ccc([N+](=O)[O-])o1 ZINC000225847467 189765959 /nfs/dbraw/zinc/76/59/59/189765959.db2.gz XNHNZMCOAQPZQD-BMGYJQCNSA-N 1 1 287.319 3.637 50 5 CHBAMO CC[C@H](c1ccncc1)[N@@H+](C)/C=C/c1ccc([N+](=O)[O-])o1 ZINC000225847467 189765960 /nfs/dbraw/zinc/76/59/60/189765960.db2.gz XNHNZMCOAQPZQD-BMGYJQCNSA-N 1 1 287.319 3.637 50 5 CHBAMO CC[C@H]1CCCC[N@H+]1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000000215857 567925126 /nfs/dbraw/zinc/92/51/26/567925126.db2.gz POPOFVNWGIWNGF-HEWZJLJBSA-N 1 1 274.364 3.873 50 5 CHBAMO O[C@H]1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000004988533 170049677 /nfs/dbraw/zinc/04/96/77/170049677.db2.gz KEEPUOQJKDMRFV-KRWDZBQOSA-N 1 1 291.394 3.950 50 5 aggregator CHBAMO O=[N+]([O-])c1ccc(C[N@H+]2CCC[C@H]2c2ccccc2)cc1 ZINC000054669768 570375209 /nfs/dbraw/zinc/37/52/09/570375209.db2.gz PZBKBNLJEGNUAT-KRWDZBQOSA-N 1 1 282.343 3.932 50 5 CHBAMO O=[N+]([O-])c1cccc(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)c1 ZINC000004987917 170049282 /nfs/dbraw/zinc/04/92/82/170049282.db2.gz RTZGVAHKUUQAEU-HOCLYGCPSA-N 1 1 274.364 3.749 50 5 CHBAMO CC[N@@H+](Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000055292144 570393962 /nfs/dbraw/zinc/39/39/62/570393962.db2.gz LKWNUXWELUKOGM-UHFFFAOYSA-N 1 1 270.332 3.617 50 5 CHBAMO C[C@H]1CCCC[N@H+]1CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000032935518 567875956 /nfs/dbraw/zinc/87/59/56/567875956.db2.gz ZGMOKCNCVYSHGI-NSHDSACASA-N 1 1 297.786 3.535 50 5 CHBAMO CC[N@@H+](Cc1ccccc1)Cc1cccc([N+](=O)[O-])c1 ZINC000004988693 170049387 /nfs/dbraw/zinc/04/93/87/170049387.db2.gz KWZBAJPFRDZPMM-UHFFFAOYSA-N 1 1 270.332 3.617 50 5 CHBAMO CC(C)[C@@H](C)[N@@H+](Cc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000084409898 566883499 /nfs/dbraw/zinc/88/34/99/566883499.db2.gz UYLVHNMFMAJUSD-GFCCVEGCSA-N 1 1 262.353 3.604 50 5 CHBAMO C[C@H]([NH2+][C@@H](C)c1ccccc1[N+](=O)[O-])c1cncc(F)c1 ZINC000096491799 230382527 /nfs/dbraw/zinc/38/25/27/230382527.db2.gz VXBAALAJIYDSEC-QWRGUYRKSA-N 1 1 289.310 3.541 50 5 CHBAMO C[C@@H]([NH2+][C@@H](C)c1cncc(F)c1)c1ccccc1[N+](=O)[O-] ZINC000096491800 230382678 /nfs/dbraw/zinc/38/26/78/230382678.db2.gz VXBAALAJIYDSEC-WDEREUQCSA-N 1 1 289.310 3.541 50 5 CHBAMO CCC[N@H+](Cc1cc([N+](=O)[O-])ccc1Cl)CC1CC1 ZINC000000042909 567905564 /nfs/dbraw/zinc/90/55/64/567905564.db2.gz PSFNOBWNCKYXJA-UHFFFAOYSA-N 1 1 282.771 3.870 50 5 CHBAMO CC[C@@H](c1ccncc1)[N@H+](C)/C=C\c1ccc([N+](=O)[O-])o1 ZINC000885789657 1125623966 /nfs/dbraw/zinc/62/39/66/1125623966.db2.gz XNHNZMCOAQPZQD-MSKHEQNASA-N 1 1 287.319 3.637 50 5 CHBAMO CC[C@@H](c1ccncc1)[N@@H+](C)/C=C\c1ccc([N+](=O)[O-])o1 ZINC000885789657 1125623972 /nfs/dbraw/zinc/62/39/72/1125623972.db2.gz XNHNZMCOAQPZQD-MSKHEQNASA-N 1 1 287.319 3.637 50 5 CHBAMO O[C@@H]1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000004988537 170049479 /nfs/dbraw/zinc/04/94/79/170049479.db2.gz KEEPUOQJKDMRFV-QGZVFWFLSA-N 1 1 291.394 3.950 50 5 aggregator CHBAMO C[N@@H+](C/C=C/c1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000023282224 266022727 /nfs/dbraw/zinc/02/27/27/266022727.db2.gz KUEHVBCJJRNQMI-VQHVLOKHSA-N 1 1 274.364 3.873 50 5 CHBAMO O=[N+]([O-])c1cc(C[N@H+]2CC[C@H](c3ccccc3)C2)cs1 ZINC000084525544 566883238 /nfs/dbraw/zinc/88/32/38/566883238.db2.gz KBWSGUVSMICQIS-AWEZNQCLSA-N 1 1 288.372 3.646 50 5 CHBAMO CC[N@@H+](Cc1ccccc1)Cc1ccccc1[N+](=O)[O-] ZINC000055292236 1127157282 /nfs/dbraw/zinc/15/72/82/1127157282.db2.gz SDPQLJCNJILAKH-UHFFFAOYSA-N 1 1 270.332 3.617 50 5 CHBAMO C[C@@H]([NH2+][C@@H](C)c1ccccc1[N+](=O)[O-])c1cncc(F)c1 ZINC000096491801 533506642 /nfs/dbraw/zinc/50/66/42/533506642.db2.gz VXBAALAJIYDSEC-MNOVXSKESA-N 1 1 289.310 3.541 50 5 CHBAMO O=[N+]([O-])c1cccc(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)c1 ZINC000004987913 170049634 /nfs/dbraw/zinc/04/96/34/170049634.db2.gz RTZGVAHKUUQAEU-ZBFHGGJFSA-N 1 1 274.364 3.749 50 5 CHBAMO C[N@@H+](Cc1ccccc1[N+](=O)[O-])[C@H]1CCc2ccccc21 ZINC000022761318 171397822 /nfs/dbraw/zinc/39/78/22/171397822.db2.gz BZSWVSYCGLLRBA-KRWDZBQOSA-N 1 1 282.343 3.714 50 5 CHBAMO CCC[N@H+](Cc1cc(Cl)ccc1[N+](=O)[O-])CC1CC1 ZINC000000215880 567822462 /nfs/dbraw/zinc/82/24/62/567822462.db2.gz XIWGDOHOHLCUAY-UHFFFAOYSA-N 1 1 282.771 3.870 50 5 CHBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CCc2ccccc2C1 ZINC000023281432 567908909 /nfs/dbraw/zinc/90/89/09/567908909.db2.gz USCLYCOPAFLQHY-WEVVVXLNSA-N 1 1 294.354 3.666 50 5 CHBAMO C[C@@H]1C[C@H](C)C[N@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988442 170049486 /nfs/dbraw/zinc/04/94/86/170049486.db2.gz MLIFNSQYMKISJW-CCSSQEOUSA-N 1 1 274.364 3.586 50 5 CHBAMO CC[C@H](c1ccncc1)[N@H+](C)/C=C\c1ccc([N+](=O)[O-])o1 ZINC000885789656 1125623190 /nfs/dbraw/zinc/62/31/90/1125623190.db2.gz XNHNZMCOAQPZQD-KOTGUFOOSA-N 1 1 287.319 3.637 50 5 CHBAMO CC[C@H](c1ccncc1)[N@@H+](C)/C=C\c1ccc([N+](=O)[O-])o1 ZINC000885789656 1125623192 /nfs/dbraw/zinc/62/31/92/1125623192.db2.gz XNHNZMCOAQPZQD-KOTGUFOOSA-N 1 1 287.319 3.637 50 5 CHBAMO O=[N+]([O-])c1ccc(C[N@H+]2CCC[C@@H]2c2ccccc2)cc1 ZINC000054669770 570374982 /nfs/dbraw/zinc/37/49/82/570374982.db2.gz PZBKBNLJEGNUAT-QGZVFWFLSA-N 1 1 282.343 3.932 50 5 CHBAMO O=[N+]([O-])c1ccc(C[N@@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000058169386 567171269 /nfs/dbraw/zinc/17/12/69/567171269.db2.gz MIQHTZWWWZEWQI-UHFFFAOYSA-N 1 1 294.354 3.884 50 5 CHBAMO CC[C@@H](c1ccncc1)[N@H+](C)/C=C/c1ccc([N+](=O)[O-])o1 ZINC000225847449 1127355793 /nfs/dbraw/zinc/35/57/93/1127355793.db2.gz XNHNZMCOAQPZQD-ZHZWZMEUSA-N 1 1 287.319 3.637 50 5 CHBAMO CC[C@@H](c1ccncc1)[N@@H+](C)/C=C/c1ccc([N+](=O)[O-])o1 ZINC000225847449 1127355795 /nfs/dbraw/zinc/35/57/95/1127355795.db2.gz XNHNZMCOAQPZQD-ZHZWZMEUSA-N 1 1 287.319 3.637 50 5 CHBAMO O=[N+]([O-])c1cc(C[N@H+]2CC[C@@H](c3ccccc3)C2)cs1 ZINC000084525543 566881190 /nfs/dbraw/zinc/88/11/90/566881190.db2.gz KBWSGUVSMICQIS-CQSZACIVSA-N 1 1 288.372 3.646 50 5 CHBAMO CC[C@@H]1CCCC[N@H+]1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000004612449 567893748 /nfs/dbraw/zinc/89/37/48/567893748.db2.gz POPOFVNWGIWNGF-LOWQCSRCSA-N 1 1 274.364 3.873 50 5 CHBAMO C[C@@H]1CCCC[N@H+]1CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000032935516 567875972 /nfs/dbraw/zinc/87/59/72/567875972.db2.gz ZGMOKCNCVYSHGI-LLVKDONJSA-N 1 1 297.786 3.535 50 5 CHBAMO CC(C)[C@H](C)[N@@H+](Cc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000084409901 178883841 /nfs/dbraw/zinc/88/38/41/178883841.db2.gz UYLVHNMFMAJUSD-LBPRGKRZSA-N 1 1 262.353 3.604 50 5 CHBAMO C[C@@H]([NH2+][C@H](C)c1ccccc1[N+](=O)[O-])c1cncc(F)c1 ZINC000096491803 533535718 /nfs/dbraw/zinc/53/57/18/533535718.db2.gz VXBAALAJIYDSEC-GHMZBOCLSA-N 1 1 289.310 3.541 50 5 CHBAMO C[N@@H+](Cc1ccccc1[N+](=O)[O-])[C@@H]1CCc2ccccc21 ZINC000022761314 171397877 /nfs/dbraw/zinc/39/78/77/171397877.db2.gz BZSWVSYCGLLRBA-QGZVFWFLSA-N 1 1 282.343 3.714 50 5 CHBAMO O=[N+]([O-])c1cccc(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)c1 ZINC000229911551 567863338 /nfs/dbraw/zinc/86/33/38/567863338.db2.gz RTZGVAHKUUQAEU-GOEBONIOSA-N 1 1 274.364 3.749 50 5 CHBAMO CC(C)([NH2+]Cc1csc([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000124663322 567125339 /nfs/dbraw/zinc/12/53/39/567125339.db2.gz HXGJUXTZUCFBNQ-UHFFFAOYSA-N 1 1 294.351 3.820 50 5 CHBAMO C[N@H+](C/C=C/c1ccccc1[N+](=O)[O-])CCc1ccccc1 ZINC000004987649 529820143 /nfs/dbraw/zinc/82/01/43/529820143.db2.gz UFUUFCDTWBSUSW-YRNVUSSQSA-N 1 1 296.370 3.783 50 5 CHBAMO