smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(N2CCN(c3cccc[nH+]3)CC2)c(Br)c1 ZINC000258831091 132297539 /nfs/dbraw/zinc/29/75/39/132297539.db2.gz JJSFPHKHFMKDBB-UHFFFAOYSA-N 1 2 363.215 3.079 40 5 FGBBLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000030756772 493906233 /nfs/dbraw/zinc/90/62/33/493906233.db2.gz QYACYSPQLKRLQO-UHFFFAOYSA-N 1 2 356.769 3.364 40 5 FGBBLO CC(C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)[nH+]1 ZINC000329024809 519699722 /nfs/dbraw/zinc/69/97/22/519699722.db2.gz PBMWFMUWPGUNJF-UHFFFAOYSA-N 1 2 363.421 3.328 40 5 FGBBLO O=[N+]([O-])c1cc(Nc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)ccc1F ZINC000329041236 499023118 /nfs/dbraw/zinc/02/31/18/499023118.db2.gz SGTHACRTXYFJDY-UHFFFAOYSA-N 1 2 357.389 3.343 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565454 499592563 /nfs/dbraw/zinc/59/25/63/499592563.db2.gz KVODCPDIMLUEMJ-JTJHWIPRSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565454 499592565 /nfs/dbraw/zinc/59/25/65/499592565.db2.gz KVODCPDIMLUEMJ-JTJHWIPRSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565454 499592567 /nfs/dbraw/zinc/59/25/67/499592567.db2.gz KVODCPDIMLUEMJ-JTJHWIPRSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565454 499592568 /nfs/dbraw/zinc/59/25/68/499592568.db2.gz KVODCPDIMLUEMJ-JTJHWIPRSA-N 1 2 363.417 3.050 40 5 FGBBLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000030869428 493910906 /nfs/dbraw/zinc/91/09/06/493910906.db2.gz KUBXYBUVGGDPCY-UHFFFAOYSA-N 1 2 356.769 3.364 40 5 FGBBLO Nc1nc(N)c(-c2ccc(Cl)cc2)c(COc2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000013285027 494284677 /nfs/dbraw/zinc/28/46/77/494284677.db2.gz UOOPSVSKELTMGP-UHFFFAOYSA-N 1 2 371.784 3.449 40 5 FGBBLO O=C(c1ccc2nc3ccccc3nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000006345375 493960039 /nfs/dbraw/zinc/96/00/39/493960039.db2.gz FBCOBJWYSNKJRF-UHFFFAOYSA-N 1 2 369.428 3.140 40 5 FGBBLO CC[C@@H](C)Nc1nc(Nc2ccc(OC)cc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000329019339 499017110 /nfs/dbraw/zinc/01/71/10/499017110.db2.gz NWHSSXMIGHDBMJ-LLVKDONJSA-N 1 2 357.414 3.069 40 5 FGBBLO Cc1ccc(NCC[NH+]2CCOCC2)c2c(=O)c3ccccc3sc12 ZINC000004366921 207016266 /nfs/dbraw/zinc/01/62/66/207016266.db2.gz HUMMMGBNZYPWBT-UHFFFAOYSA-N 1 2 354.475 3.467 40 5 FGBBLO O=[N+]([O-])c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCCCO)n2)cc1 ZINC000329013511 499014380 /nfs/dbraw/zinc/01/43/80/499014380.db2.gz MQDRZQIYXPYLKO-UHFFFAOYSA-N 1 2 365.393 3.012 40 5 FGBBLO O=[N+]([O-])c1cccc(N2CCN(c3cccc[nH+]3)CC2)c1Br ZINC000258836982 132297525 /nfs/dbraw/zinc/29/75/25/132297525.db2.gz QVTUUPDGVPVBBV-UHFFFAOYSA-N 1 2 363.215 3.079 40 5 FGBBLO O=[N+]([O-])c1ccc(CNc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)cc1 ZINC000329031744 499019652 /nfs/dbraw/zinc/01/96/52/499019652.db2.gz QKUIPDJQBDILHS-UHFFFAOYSA-N 1 2 361.405 3.082 40 5 FGBBLO Nc1nc(N)c(-c2ccc(Cl)cc2)c(COc2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000013285023 494284864 /nfs/dbraw/zinc/28/48/64/494284864.db2.gz WWIHGUNRTZNTDO-UHFFFAOYSA-N 1 2 371.784 3.449 40 5 FGBBLO O=[N+]([O-])c1c(Br)cccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000258840171 132297497 /nfs/dbraw/zinc/29/74/97/132297497.db2.gz ZDDVIWZPYCKCIH-UHFFFAOYSA-N 1 2 363.215 3.079 40 5 FGBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408577143 499592480 /nfs/dbraw/zinc/59/24/80/499592480.db2.gz YPIXXWZEXVFVRO-WXOSOQMESA-N 1 2 365.433 3.378 40 5 FGBBLO CC(C)c1ccc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408577143 499592481 /nfs/dbraw/zinc/59/24/81/499592481.db2.gz YPIXXWZEXVFVRO-WXOSOQMESA-N 1 2 365.433 3.378 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565458 499592537 /nfs/dbraw/zinc/59/25/37/499592537.db2.gz KVODCPDIMLUEMJ-PXCRPINLSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565458 499592538 /nfs/dbraw/zinc/59/25/38/499592538.db2.gz KVODCPDIMLUEMJ-PXCRPINLSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565458 499592540 /nfs/dbraw/zinc/59/25/40/499592540.db2.gz KVODCPDIMLUEMJ-PXCRPINLSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565458 499592541 /nfs/dbraw/zinc/59/25/41/499592541.db2.gz KVODCPDIMLUEMJ-PXCRPINLSA-N 1 2 363.417 3.050 40 5 FGBBLO COc1ccc(-c2nnc([C@@H]([NH3+])c3ccc(Cl)cc3)[nH]2)cc1[N+](=O)[O-] ZINC000095534043 494989561 /nfs/dbraw/zinc/98/95/61/494989561.db2.gz QAPRMNWNNJVQEI-AWEZNQCLSA-N 1 2 359.773 3.090 40 5 FGBBLO COc1ccc(-c2nc([C@@H]([NH3+])c3ccc(Cl)cc3)n[nH]2)cc1[N+](=O)[O-] ZINC000095534043 494989566 /nfs/dbraw/zinc/98/95/66/494989566.db2.gz QAPRMNWNNJVQEI-AWEZNQCLSA-N 1 2 359.773 3.090 40 5 FGBBLO C[C@@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)[nH+]1 ZINC000329034836 210132733 /nfs/dbraw/zinc/13/27/33/210132733.db2.gz RAUUANWRCXYWLF-ZDUSSCGKSA-N 1 2 365.393 3.010 40 5 FGBBLO O=[N+]([O-])c1cccc(CNc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c1 ZINC000329028393 210130850 /nfs/dbraw/zinc/13/08/50/210130850.db2.gz PUPBTPWWQNVHFN-UHFFFAOYSA-N 1 2 361.405 3.082 40 5 FGBBLO COc1ccc(-c2nnc([C@H]([NH3+])c3ccc(Cl)cc3)[nH]2)cc1[N+](=O)[O-] ZINC000095534042 494989042 /nfs/dbraw/zinc/98/90/42/494989042.db2.gz QAPRMNWNNJVQEI-CQSZACIVSA-N 1 2 359.773 3.090 40 5 FGBBLO COc1ccc(-c2nc([C@H]([NH3+])c3ccc(Cl)cc3)n[nH]2)cc1[N+](=O)[O-] ZINC000095534042 494989043 /nfs/dbraw/zinc/98/90/43/494989043.db2.gz QAPRMNWNNJVQEI-CQSZACIVSA-N 1 2 359.773 3.090 40 5 FGBBLO CC(C)[C@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(C2CC2)[nH+]1 ZINC000329064666 210135652 /nfs/dbraw/zinc/13/56/52/210135652.db2.gz XLDUHALUMUJNLW-INIZCTEOSA-N 1 2 357.414 3.435 40 5 FGBBLO CCc1ccc([C@@H](c2c(O)[nH]c(=S)[nH]c2=O)[N+](CC)(CC)CC)cc1 ZINC000223813891 497042761 /nfs/dbraw/zinc/04/27/61/497042761.db2.gz HZBXDMZDFRBZOH-INIZCTEOSA-O 1 2 362.519 3.154 40 5 FGBBLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(C2CC2)[nH+]1 ZINC000329064667 528482827 /nfs/dbraw/zinc/48/28/27/528482827.db2.gz XLDUHALUMUJNLW-MRXNPFEDSA-N 1 2 357.414 3.435 40 5 FGBBLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000020494164 220329213 /nfs/dbraw/zinc/32/92/13/220329213.db2.gz FKGMLYSINKAIQV-UHFFFAOYSA-N 1 2 356.769 3.364 40 5 FGBBLO Cc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cccc1[N+](=O)[O-] ZINC000023379327 263387311 /nfs/dbraw/zinc/38/73/11/263387311.db2.gz XILQOQKDFVXIDA-RMKNXTFCSA-N 1 2 365.433 3.374 40 5 FGBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cccc2ccccc21 ZINC000408571309 499592466 /nfs/dbraw/zinc/59/24/66/499592466.db2.gz OHSYDQDPJDIJRN-RQNJPMPDSA-N 1 2 373.412 3.408 40 5 FGBBLO CCCCOC(=O)c1cc(Cl)c(N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1 ZINC000070462689 136138391 /nfs/dbraw/zinc/13/83/91/136138391.db2.gz OVCNVMLDPZCKCZ-UHFFFAOYSA-N 1 2 369.849 3.347 40 5 FGBBLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000030851538 493909735 /nfs/dbraw/zinc/90/97/35/493909735.db2.gz FGIYDUZOYLZDTN-UHFFFAOYSA-N 1 2 356.769 3.364 40 5 FGBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408577137 499592398 /nfs/dbraw/zinc/59/23/98/499592398.db2.gz YPIXXWZEXVFVRO-OFJUQXPPSA-N 1 2 365.433 3.378 40 5 FGBBLO CC(C)c1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408577137 499592400 /nfs/dbraw/zinc/59/24/00/499592400.db2.gz YPIXXWZEXVFVRO-OFJUQXPPSA-N 1 2 365.433 3.378 40 5 FGBBLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022509260 220388211 /nfs/dbraw/zinc/38/82/11/220388211.db2.gz SPDAAVRTRKBPKM-UHFFFAOYSA-N 1 2 356.769 3.364 40 5 FGBBLO Cc1c(Nc2cc(C3CC3)[nH+]c(N[C@H](CO)C(C)C)n2)cccc1[N+](=O)[O-] ZINC000329062225 223132017 /nfs/dbraw/zinc/13/20/17/223132017.db2.gz WVXVEKXDRHONFZ-MRXNPFEDSA-N 1 2 371.441 3.165 40 5 FGBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408577134 499592462 /nfs/dbraw/zinc/59/24/62/499592462.db2.gz YPIXXWZEXVFVRO-KZCJGOGDSA-N 1 2 365.433 3.378 40 5 FGBBLO CC(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408577134 499592463 /nfs/dbraw/zinc/59/24/63/499592463.db2.gz YPIXXWZEXVFVRO-KZCJGOGDSA-N 1 2 365.433 3.378 40 5 FGBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408577150 499592491 /nfs/dbraw/zinc/59/24/91/499592491.db2.gz YPIXXWZEXVFVRO-YYKCRFIFSA-N 1 2 365.433 3.378 40 5 FGBBLO CC(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408577150 499592492 /nfs/dbraw/zinc/59/24/92/499592492.db2.gz YPIXXWZEXVFVRO-YYKCRFIFSA-N 1 2 365.433 3.378 40 5 FGBBLO O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)c1 ZINC000054585063 136125556 /nfs/dbraw/zinc/12/55/56/136125556.db2.gz HAIIILXXGXOCNA-UHFFFAOYSA-N 1 2 361.423 3.386 40 5 FGBBLO CC(C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000328984131 499006863 /nfs/dbraw/zinc/00/68/63/499006863.db2.gz HLTRNMPPZVBPPT-UHFFFAOYSA-N 1 2 363.421 3.328 40 5 FGBBLO CCOc1ccc(Nc2nc(-n3cc[nH+]c3C)nc(C)c2[N+](=O)[O-])cc1 ZINC000005386261 204206574 /nfs/dbraw/zinc/20/65/74/204206574.db2.gz IVFRVDRHORYQOG-UHFFFAOYSA-N 1 2 354.370 3.330 40 5 FGBBLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000020459462 494473790 /nfs/dbraw/zinc/47/37/90/494473790.db2.gz OFSNNNWXFIDGGP-UHFFFAOYSA-N 1 2 356.769 3.364 40 5 FGBBLO CCc1ccc([C@H](c2c(O)[nH]c(=S)[nH]c2=O)[N+](CC)(CC)CC)cc1 ZINC000223813901 497043454 /nfs/dbraw/zinc/04/34/54/497043454.db2.gz HZBXDMZDFRBZOH-MRXNPFEDSA-O 1 2 362.519 3.154 40 5 FGBBLO O=[N+]([O-])c1cc(F)ccc1Nc1cc(C2CC2)[nH+]c(NC2CCCC2)n1 ZINC000329005300 499011936 /nfs/dbraw/zinc/01/19/36/499011936.db2.gz KXTAIVKEPPBVPO-UHFFFAOYSA-N 1 2 357.389 3.343 40 5 FGBBLO O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1 ZINC000068300426 136137750 /nfs/dbraw/zinc/13/77/50/136137750.db2.gz XUXCWOPYPMJXMY-UHFFFAOYSA-N 1 2 361.423 3.386 40 5 FGBBLO Nc1nc(N)c(-c2ccc(Cl)cc2)c(CNc2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000001750704 493798426 /nfs/dbraw/zinc/79/84/26/493798426.db2.gz JDVYARRHRBLRRB-UHFFFAOYSA-N 1 2 370.800 3.482 40 5 FGBBLO CC(C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccccc2)[nH+]1 ZINC000329047205 206730241 /nfs/dbraw/zinc/73/02/41/206730241.db2.gz UFOLWLAOCKXSRU-UHFFFAOYSA-N 1 2 363.421 3.328 40 5 FGBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cccc2ccccc21 ZINC000408571307 499592424 /nfs/dbraw/zinc/59/24/24/499592424.db2.gz OHSYDQDPJDIJRN-RCYRQGOOSA-N 1 2 373.412 3.408 40 5 FGBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cccc2ccccc21 ZINC000408571311 263473776 /nfs/dbraw/zinc/47/37/76/263473776.db2.gz OHSYDQDPJDIJRN-SAJQHJJRSA-N 1 2 373.412 3.408 40 5 FGBBLO Nc1nnc(-c2ccc(Nc3[nH]c4ccccc4[nH+]3)c([N+](=O)[O-])c2)s1 ZINC000008652567 494099106 /nfs/dbraw/zinc/09/91/06/494099106.db2.gz HWYROVGCLXDMLQ-UHFFFAOYSA-N 1 2 353.367 3.315 40 5 FGBBLO O=[N+]([O-])c1ccccc1CNc1cc(-c2ccccc2)[nH+]c(NC2CC2)n1 ZINC000329057795 210133127 /nfs/dbraw/zinc/13/31/27/210133127.db2.gz VZKPDBFDCOLXSO-UHFFFAOYSA-N 1 2 361.405 3.082 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565463 499592406 /nfs/dbraw/zinc/59/24/06/499592406.db2.gz KVODCPDIMLUEMJ-YOUFYPILSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565463 499592409 /nfs/dbraw/zinc/59/24/09/499592409.db2.gz KVODCPDIMLUEMJ-YOUFYPILSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565463 499592410 /nfs/dbraw/zinc/59/24/10/499592410.db2.gz KVODCPDIMLUEMJ-YOUFYPILSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565463 499592412 /nfs/dbraw/zinc/59/24/12/499592412.db2.gz KVODCPDIMLUEMJ-YOUFYPILSA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1c(Nc2cc(C3CC3)[nH+]c(N[C@@H](CO)C(C)C)n2)cccc1[N+](=O)[O-] ZINC000329062221 210135087 /nfs/dbraw/zinc/13/50/87/210135087.db2.gz WVXVEKXDRHONFZ-INIZCTEOSA-N 1 2 371.441 3.165 40 5 FGBBLO O=[N+]([O-])c1cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)ccc1F ZINC000329034418 210134063 /nfs/dbraw/zinc/13/40/63/210134063.db2.gz QZKCKBKPQILRRK-UHFFFAOYSA-N 1 2 365.368 3.353 40 5 FGBBLO O=[N+]([O-])c1ccc(Br)cc1N1CCN(c2cccc[nH+]2)CC1 ZINC000258837645 132297504 /nfs/dbraw/zinc/29/75/04/132297504.db2.gz UJTFOTHKRXVMQW-UHFFFAOYSA-N 1 2 363.215 3.079 40 5 FGBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cccc2ccccc21 ZINC000408571305 499592434 /nfs/dbraw/zinc/59/24/34/499592434.db2.gz OHSYDQDPJDIJRN-FPKWKJMRSA-N 1 2 373.412 3.408 40 5 FGBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3cccs3)n2)c1 ZINC000015674865 220159036 /nfs/dbraw/zinc/15/90/36/220159036.db2.gz BKURBABQEZQEAT-HIFRSBDPSA-N 1 2 372.406 3.014 40 5 biogenic,in-vitro FGBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3cccs3)n2)c1 ZINC000015674865 220159039 /nfs/dbraw/zinc/15/90/39/220159039.db2.gz BKURBABQEZQEAT-HIFRSBDPSA-N 1 2 372.406 3.014 40 5 biogenic,in-vitro FGBBLO O=[N+]([O-])c1cccc(Br)c1N1CCN(c2cccc[nH+]2)CC1 ZINC000258830406 132297422 /nfs/dbraw/zinc/29/74/22/132297422.db2.gz GBNBWTSYSAXORG-UHFFFAOYSA-N 1 2 363.215 3.079 40 5 FGBBLO Cc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000023379374 263387316 /nfs/dbraw/zinc/38/73/16/263387316.db2.gz COXYOZFNDQMTND-VMPITWQZSA-N 1 2 365.433 3.374 40 5 FGBBLO COc1ccc(Nc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)c([N+](=O)[O-])c1 ZINC000328968104 210128022 /nfs/dbraw/zinc/12/80/22/210128022.db2.gz CYBPRCVJHMNUCH-UHFFFAOYSA-N 1 2 369.425 3.213 40 5 FGBBLO CC[C@H](C)Nc1nc(Nc2ccc(OC)cc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000329019341 210131979 /nfs/dbraw/zinc/13/19/79/210131979.db2.gz NWHSSXMIGHDBMJ-NSHDSACASA-N 1 2 357.414 3.069 40 5 FGBBLO COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000038856395 494118756 /nfs/dbraw/zinc/11/87/56/494118756.db2.gz BHGMAFXQLZAOHL-UHFFFAOYSA-N 1 2 352.350 3.101 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565460 499592427 /nfs/dbraw/zinc/59/24/27/499592427.db2.gz KVODCPDIMLUEMJ-QEUVDIPISA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565460 499592428 /nfs/dbraw/zinc/59/24/28/499592428.db2.gz KVODCPDIMLUEMJ-QEUVDIPISA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565460 499592429 /nfs/dbraw/zinc/59/24/29/499592429.db2.gz KVODCPDIMLUEMJ-QEUVDIPISA-N 1 2 363.417 3.050 40 5 FGBBLO Cc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565460 499592430 /nfs/dbraw/zinc/59/24/30/499592430.db2.gz KVODCPDIMLUEMJ-QEUVDIPISA-N 1 2 363.417 3.050 40 5 FGBBLO C[C@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)[nH+]1 ZINC000329034835 534129270 /nfs/dbraw/zinc/12/92/70/534129270.db2.gz RAUUANWRCXYWLF-CYBMUJFWSA-N 1 2 365.393 3.010 40 5 FGBBLO CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000329034867 527996677 /nfs/dbraw/zinc/99/66/77/527996677.db2.gz RBPJKFOEVKAWMR-UHFFFAOYSA-N 1 2 353.357 3.210 40 5 FGBBLO O=[N+]([O-])c1cc(Br)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000007270146 494012199 /nfs/dbraw/zinc/01/21/99/494012199.db2.gz FDTWLIPBMJQKIJ-UHFFFAOYSA-N 1 2 363.215 3.079 40 5 FGBBLO