smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565564 528609292 /nfs/dbraw/zinc/60/92/92/528609292.db2.gz LJAYGAPKRPTYLB-ZHUQFMPJSA-N 1 2 397.431 2.662 40 5 GFBBLO CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565564 528609296 /nfs/dbraw/zinc/60/92/96/528609296.db2.gz LJAYGAPKRPTYLB-ZHUQFMPJSA-N 1 2 397.431 2.662 40 5 GFBBLO Cc1ccc(NC(=O)C[C@@H]2C(=O)OCC[N@@H+]2C2CCCCC2)cc1[N+](=O)[O-] ZINC000014165423 570294026 /nfs/dbraw/zinc/29/40/26/570294026.db2.gz OPNMBXBOZLTVMN-QGZVFWFLSA-N 1 2 375.425 2.792 40 5 GFBBLO Cc1ccc(NC(=O)C[C@@H]2C(=O)OCC[N@H+]2C2CCCCC2)cc1[N+](=O)[O-] ZINC000014165423 570294028 /nfs/dbraw/zinc/29/40/28/570294028.db2.gz OPNMBXBOZLTVMN-QGZVFWFLSA-N 1 2 375.425 2.792 40 5 GFBBLO CC[NH+](CC)CCC[C@H](C)n1c2ccc(Cl)cc2nc2c(=O)[nH]c(=O)nc1-2 ZINC000001670970 570266937 /nfs/dbraw/zinc/26/69/37/570266937.db2.gz XTRPGNLBZMRDGL-LBPRGKRZSA-N 1 2 389.887 2.921 40 5 GFBBLO Cc1ccc2c(c1)nnn2C1CC[NH+](CC(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000004895346 570637041 /nfs/dbraw/zinc/63/70/41/570637041.db2.gz OPSYQBRDPFHMHG-UHFFFAOYSA-N 1 2 394.435 2.924 40 5 GFBBLO CC(C)[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669700 570367166 /nfs/dbraw/zinc/36/71/66/570367166.db2.gz QMUSXZSEOGNOTM-QGZVFWFLSA-N 1 2 387.488 2.856 40 5 GFBBLO COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc2c1CC[N@H+](C)C2 ZINC000408577268 570384673 /nfs/dbraw/zinc/38/46/73/570384673.db2.gz XRMWZMVZQKECIU-UHFFFAOYSA-N 1 2 389.433 2.992 40 5 GFBBLO COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc2c1CC[N@@H+](C)C2 ZINC000408577268 570384676 /nfs/dbraw/zinc/38/46/76/570384676.db2.gz XRMWZMVZQKECIU-UHFFFAOYSA-N 1 2 389.433 2.992 40 5 GFBBLO CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565561 528609325 /nfs/dbraw/zinc/60/93/25/528609325.db2.gz LJAYGAPKRPTYLB-FSODHHQYSA-N 1 2 397.431 2.662 40 5 GFBBLO CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565561 528609331 /nfs/dbraw/zinc/60/93/31/528609331.db2.gz LJAYGAPKRPTYLB-FSODHHQYSA-N 1 2 397.431 2.662 40 5 GFBBLO COC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CC[N@H+](C)C2 ZINC000408573283 570384280 /nfs/dbraw/zinc/38/42/80/570384280.db2.gz AOMVYQJWUQZGDD-UHFFFAOYSA-N 1 2 389.433 2.992 40 5 GFBBLO COC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CC[N@@H+](C)C2 ZINC000408573283 570384283 /nfs/dbraw/zinc/38/42/83/570384283.db2.gz AOMVYQJWUQZGDD-UHFFFAOYSA-N 1 2 389.433 2.992 40 5 GFBBLO COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[N@H+](C)C2 ZINC000408566373 533701827 /nfs/dbraw/zinc/70/18/27/533701827.db2.gz NSCBHCKYGBBPOB-UHFFFAOYSA-N 1 2 389.433 2.992 40 5 GFBBLO COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[N@@H+](C)C2 ZINC000408566373 533701840 /nfs/dbraw/zinc/70/18/40/533701840.db2.gz NSCBHCKYGBBPOB-UHFFFAOYSA-N 1 2 389.433 2.992 40 5 GFBBLO Cc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000004909043 570359917 /nfs/dbraw/zinc/35/99/17/570359917.db2.gz NNWRGZSTRGWCCB-UHFFFAOYSA-N 1 2 396.447 2.736 40 5 GFBBLO O=[N+]([O-])c1cc(Nc2cc(-c3ccccc3)[nH+]c(NCCCO)n2)ccc1F ZINC000328979173 206240050 /nfs/dbraw/zinc/24/00/50/206240050.db2.gz GDSJGEXXBHTWJY-UHFFFAOYSA-N 1 2 383.383 2.573 40 5 GFBBLO CCOC(=O)c1cn(C2CC2)c2c(cc(F)c(-n3cc[nH+]c3)c2[N+](=O)[O-])c1=O ZINC000255188825 209045486 /nfs/dbraw/zinc/04/54/86/209045486.db2.gz LWEZQTLCTOSTKD-UHFFFAOYSA-N 1 2 386.339 2.746 40 5 GFBBLO O=C(C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000033378855 570526330 /nfs/dbraw/zinc/52/63/30/570526330.db2.gz SOEXVPNBOCPABW-UHFFFAOYSA-N 1 2 392.415 2.603 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408563876 533209555 /nfs/dbraw/zinc/20/95/55/533209555.db2.gz BIGPKLZFODNNMI-QEUVDIPISA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408563876 533209558 /nfs/dbraw/zinc/20/95/58/533209558.db2.gz BIGPKLZFODNNMI-QEUVDIPISA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408563876 533209562 /nfs/dbraw/zinc/20/95/62/533209562.db2.gz BIGPKLZFODNNMI-QEUVDIPISA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408563876 533209566 /nfs/dbraw/zinc/20/95/66/533209566.db2.gz BIGPKLZFODNNMI-QEUVDIPISA-N 1 2 379.416 2.750 40 5 GFBBLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000329070962 206244079 /nfs/dbraw/zinc/24/40/79/206244079.db2.gz ZMHSUZCFILDDQA-HNNXBMFYSA-N 1 2 375.404 2.996 40 5 GFBBLO CCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035290754 570304883 /nfs/dbraw/zinc/30/48/83/570304883.db2.gz RVOPETIRSQMJCM-KRWDZBQOSA-N 1 2 387.488 3.000 40 5 GFBBLO CC[NH+](CC)CCC[C@H](C)n1c2cc(Cl)ccc2nc2c(=O)[nH]c(=O)nc1-2 ZINC000001670969 206388869 /nfs/dbraw/zinc/38/88/69/206388869.db2.gz VYDFWILMVDRPOI-LBPRGKRZSA-N 1 2 389.887 2.921 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568658 533210307 /nfs/dbraw/zinc/21/03/07/533210307.db2.gz IEVJHOXRVDRHKF-BXFWJSQNSA-N 1 2 387.823 2.917 40 5 GFBBLO COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568658 533210309 /nfs/dbraw/zinc/21/03/09/533210309.db2.gz IEVJHOXRVDRHKF-BXFWJSQNSA-N 1 2 387.823 2.917 40 5 GFBBLO COc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015674829 560095180 /nfs/dbraw/zinc/09/51/80/560095180.db2.gz HWTDQSKQLFKSCJ-AEFFLSMTSA-N 1 2 396.403 2.961 40 5 biogenic,in-vitro GFBBLO COc1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015674829 560095181 /nfs/dbraw/zinc/09/51/81/560095181.db2.gz HWTDQSKQLFKSCJ-AEFFLSMTSA-N 1 2 396.403 2.961 40 5 biogenic,in-vitro GFBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000033362570 570645373 /nfs/dbraw/zinc/64/53/73/570645373.db2.gz RXNOHIQAEWJFEK-WNRNVDISSA-N 1 2 389.367 2.916 40 5 GFBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000033362570 570645375 /nfs/dbraw/zinc/64/53/75/570645375.db2.gz RXNOHIQAEWJFEK-WNRNVDISSA-N 1 2 389.367 2.916 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408563869 231063329 /nfs/dbraw/zinc/06/33/29/231063329.db2.gz BIGPKLZFODNNMI-JTJHWIPRSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408563869 231063333 /nfs/dbraw/zinc/06/33/33/231063333.db2.gz BIGPKLZFODNNMI-JTJHWIPRSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408563869 231063337 /nfs/dbraw/zinc/06/33/37/231063337.db2.gz BIGPKLZFODNNMI-JTJHWIPRSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408563869 231063341 /nfs/dbraw/zinc/06/33/41/231063341.db2.gz BIGPKLZFODNNMI-JTJHWIPRSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12 ZINC000408564493 533028783 /nfs/dbraw/zinc/02/87/83/533028783.db2.gz DFRMPBPAOUKELO-HKJQZYRSSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12 ZINC000408564493 533028791 /nfs/dbraw/zinc/02/87/91/533028791.db2.gz DFRMPBPAOUKELO-HKJQZYRSSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1cc(C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1 ZINC000019866633 210305082 /nfs/dbraw/zinc/30/50/82/210305082.db2.gz RPMUGZKACBVGIS-UHFFFAOYSA-N 1 2 385.420 2.570 40 5 GFBBLO COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CC[N@H+](C)C2 ZINC000408572796 570384311 /nfs/dbraw/zinc/38/43/11/570384311.db2.gz AAZYSYXWOKVKOQ-UHFFFAOYSA-N 1 2 375.406 2.683 40 5 GFBBLO COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CC[N@@H+](C)C2 ZINC000408572796 570384313 /nfs/dbraw/zinc/38/43/13/570384313.db2.gz AAZYSYXWOKVKOQ-UHFFFAOYSA-N 1 2 375.406 2.683 40 5 GFBBLO Cc1c(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](C)CO)n2)cccc1[N+](=O)[O-] ZINC000328960053 212090982 /nfs/dbraw/zinc/09/09/82/212090982.db2.gz AWNODCRJEFCBSG-CYBMUJFWSA-N 1 2 379.420 2.740 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568665 231065253 /nfs/dbraw/zinc/06/52/53/231065253.db2.gz IEVJHOXRVDRHKF-NRGOMDOESA-N 1 2 387.823 2.917 40 5 GFBBLO COc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408568665 231065257 /nfs/dbraw/zinc/06/52/57/231065257.db2.gz IEVJHOXRVDRHKF-NRGOMDOESA-N 1 2 387.823 2.917 40 5 GFBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000033362569 570997649 /nfs/dbraw/zinc/99/76/49/570997649.db2.gz RXNOHIQAEWJFEK-XLAORIBOSA-N 1 2 389.367 2.916 40 5 GFBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000033362569 570997653 /nfs/dbraw/zinc/99/76/53/570997653.db2.gz RXNOHIQAEWJFEK-XLAORIBOSA-N 1 2 389.367 2.916 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408563878 231063074 /nfs/dbraw/zinc/06/30/74/231063074.db2.gz BIGPKLZFODNNMI-YOUFYPILSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408563878 231063077 /nfs/dbraw/zinc/06/30/77/231063077.db2.gz BIGPKLZFODNNMI-YOUFYPILSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408563878 231063080 /nfs/dbraw/zinc/06/30/80/231063080.db2.gz BIGPKLZFODNNMI-YOUFYPILSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408563878 231063084 /nfs/dbraw/zinc/06/30/84/231063084.db2.gz BIGPKLZFODNNMI-YOUFYPILSA-N 1 2 379.416 2.750 40 5 GFBBLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(C2CC2)[nH+]1 ZINC000328964966 212091097 /nfs/dbraw/zinc/09/10/97/212091097.db2.gz BZPCESNCXNHVJU-HNNXBMFYSA-N 1 2 375.404 2.996 40 5 GFBBLO CC[NH+](CC)CCC[C@@H](C)n1c2cc(Cl)ccc2nc2c(=O)[nH]c(=O)nc1-2 ZINC000008615443 221047158 /nfs/dbraw/zinc/04/71/58/221047158.db2.gz VYDFWILMVDRPOI-GFCCVEGCSA-N 1 2 389.887 2.921 40 5 GFBBLO COc1ccc(Nc2cc(C3CC3)[nH+]c(N[C@H](CO)C(C)C)n2)c([N+](=O)[O-])c1 ZINC000328973712 212090967 /nfs/dbraw/zinc/09/09/67/212090967.db2.gz FDBHQXBKAHPXNR-MRXNPFEDSA-N 1 2 387.440 2.865 40 5 GFBBLO CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565562 528603526 /nfs/dbraw/zinc/60/35/26/528603526.db2.gz LJAYGAPKRPTYLB-JDPKWCEZSA-N 1 2 397.431 2.662 40 5 GFBBLO CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408565562 528603532 /nfs/dbraw/zinc/60/35/32/528603532.db2.gz LJAYGAPKRPTYLB-JDPKWCEZSA-N 1 2 397.431 2.662 40 5 GFBBLO CCC[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035290756 570304847 /nfs/dbraw/zinc/30/48/47/570304847.db2.gz RVOPETIRSQMJCM-QGZVFWFLSA-N 1 2 387.488 3.000 40 5 GFBBLO Cc1ccc(NC(=O)C[C@H]2C(=O)OCC[N@@H+]2C2CCCCC2)cc1[N+](=O)[O-] ZINC000014165419 570879283 /nfs/dbraw/zinc/87/92/83/570879283.db2.gz OPNMBXBOZLTVMN-KRWDZBQOSA-N 1 2 375.425 2.792 40 5 GFBBLO Cc1ccc(NC(=O)C[C@H]2C(=O)OCC[N@H+]2C2CCCCC2)cc1[N+](=O)[O-] ZINC000014165419 570879287 /nfs/dbraw/zinc/87/92/87/570879287.db2.gz OPNMBXBOZLTVMN-KRWDZBQOSA-N 1 2 375.425 2.792 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12 ZINC000408564490 231064068 /nfs/dbraw/zinc/06/40/68/231064068.db2.gz DFRMPBPAOUKELO-GZMOKQHVSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12 ZINC000408564490 231064074 /nfs/dbraw/zinc/06/40/74/231064074.db2.gz DFRMPBPAOUKELO-GZMOKQHVSA-N 1 2 379.416 2.750 40 5 GFBBLO C[NH+]1CCN(C(=O)c2cc3c4ccccc4n4c3c(n2)c2ccccc2c4=O)CC1 ZINC000020758983 212152500 /nfs/dbraw/zinc/15/25/00/212152500.db2.gz RWOQRUQWCARUGY-UHFFFAOYSA-N 1 2 396.450 2.980 40 5 GFBBLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669698 570367182 /nfs/dbraw/zinc/36/71/82/570367182.db2.gz QMUSXZSEOGNOTM-KRWDZBQOSA-N 1 2 387.488 2.856 40 5 GFBBLO O=[N+]([O-])c1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1Cl ZINC000035469749 570365113 /nfs/dbraw/zinc/36/51/13/570365113.db2.gz MGLFGJKLQXIARC-UHFFFAOYSA-N 1 2 395.868 2.755 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568662 231065348 /nfs/dbraw/zinc/06/53/48/231065348.db2.gz IEVJHOXRVDRHKF-LYEUKMHKSA-N 1 2 387.823 2.917 40 5 GFBBLO COc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408568662 231065351 /nfs/dbraw/zinc/06/53/51/231065351.db2.gz IEVJHOXRVDRHKF-LYEUKMHKSA-N 1 2 387.823 2.917 40 5 GFBBLO CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408565563 528603785 /nfs/dbraw/zinc/60/37/85/528603785.db2.gz LJAYGAPKRPTYLB-YEAIFNLESA-N 1 2 397.431 2.662 40 5 GFBBLO CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408565563 528603790 /nfs/dbraw/zinc/60/37/90/528603790.db2.gz LJAYGAPKRPTYLB-YEAIFNLESA-N 1 2 397.431 2.662 40 5 GFBBLO COc1ccc(Nc2cc(C3CC3)[nH+]c(N[C@@H](CO)C(C)C)n2)c([N+](=O)[O-])c1 ZINC000328973711 206239453 /nfs/dbraw/zinc/23/94/53/206239453.db2.gz FDBHQXBKAHPXNR-INIZCTEOSA-N 1 2 387.440 2.865 40 5 GFBBLO COC(=O)c1c(NC(=O)Cc2ccccc2[N+](=O)[O-])sc2c1CC[N@H+](C)C2 ZINC000408564275 533701633 /nfs/dbraw/zinc/70/16/33/533701633.db2.gz URIINOZIDZWUAS-UHFFFAOYSA-N 1 2 389.433 2.612 40 5 GFBBLO COC(=O)c1c(NC(=O)Cc2ccccc2[N+](=O)[O-])sc2c1CC[N@@H+](C)C2 ZINC000408564275 533701643 /nfs/dbraw/zinc/70/16/43/533701643.db2.gz URIINOZIDZWUAS-UHFFFAOYSA-N 1 2 389.433 2.612 40 5 GFBBLO C[C@H](CO)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000329071822 206243672 /nfs/dbraw/zinc/24/36/72/206243672.db2.gz ZSWZDBMIDVBLDO-GFCCVEGCSA-N 1 2 383.383 2.571 40 5 GFBBLO CN1CC[NH+](CCNc2ccc(CO)c3sc4ccccc4c(=O)c23)CC1 ZINC000102933803 570293259 /nfs/dbraw/zinc/29/32/59/570293259.db2.gz ZBTCQRIBGXSGEE-UHFFFAOYSA-N 1 2 383.517 2.566 40 5 GFBBLO COc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000015674696 560231309 /nfs/dbraw/zinc/23/13/09/560231309.db2.gz VYLHEHMXUIFRGV-AEFFLSMTSA-N 1 2 396.403 2.961 40 5 biogenic,in-vitro GFBBLO COc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000015674696 560231311 /nfs/dbraw/zinc/23/13/11/560231311.db2.gz VYLHEHMXUIFRGV-AEFFLSMTSA-N 1 2 396.403 2.961 40 5 biogenic,in-vitro GFBBLO O=C(C[NH+]1CCC(NC(=O)Nc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004909060 570648024 /nfs/dbraw/zinc/64/80/24/570648024.db2.gz ASBSPZKPRNOITC-UHFFFAOYSA-N 1 2 397.435 2.819 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12 ZINC000408564496 532998037 /nfs/dbraw/zinc/99/80/37/532998037.db2.gz DFRMPBPAOUKELO-KRQVXIAISA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12 ZINC000408564496 532998055 /nfs/dbraw/zinc/99/80/55/532998055.db2.gz DFRMPBPAOUKELO-KRQVXIAISA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568660 533209422 /nfs/dbraw/zinc/20/94/22/533209422.db2.gz IEVJHOXRVDRHKF-JSECANHTSA-N 1 2 387.823 2.917 40 5 GFBBLO COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568660 533209432 /nfs/dbraw/zinc/20/94/32/533209432.db2.gz IEVJHOXRVDRHKF-JSECANHTSA-N 1 2 387.823 2.917 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408563874 533209217 /nfs/dbraw/zinc/20/92/17/533209217.db2.gz BIGPKLZFODNNMI-PXCRPINLSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408563874 533209224 /nfs/dbraw/zinc/20/92/24/533209224.db2.gz BIGPKLZFODNNMI-PXCRPINLSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408563874 533209228 /nfs/dbraw/zinc/20/92/28/533209228.db2.gz BIGPKLZFODNNMI-PXCRPINLSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408563874 533209230 /nfs/dbraw/zinc/20/92/30/533209230.db2.gz BIGPKLZFODNNMI-PXCRPINLSA-N 1 2 379.416 2.750 40 5 GFBBLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000329070963 209158815 /nfs/dbraw/zinc/15/88/15/209158815.db2.gz ZMHSUZCFILDDQA-OAHLLOKOSA-N 1 2 375.404 2.996 40 5 GFBBLO O=C(C[NH+]1CCC(NC(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000004909053 570360055 /nfs/dbraw/zinc/36/00/55/570360055.db2.gz XYCIDVUPLUOOFC-UHFFFAOYSA-N 1 2 397.435 2.819 40 5 GFBBLO CC[NH+](CC)CCC[C@@H](C)n1c2ccc(Cl)cc2nc2c(=O)[nH]c(=O)nc1-2 ZINC000002012146 209343719 /nfs/dbraw/zinc/34/37/19/209343719.db2.gz XTRPGNLBZMRDGL-GFCCVEGCSA-N 1 2 389.887 2.921 40 5 GFBBLO Cc1c(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](C)CO)n2)cccc1[N+](=O)[O-] ZINC000328960060 209153420 /nfs/dbraw/zinc/15/34/20/209153420.db2.gz AWNODCRJEFCBSG-ZDUSSCGKSA-N 1 2 379.420 2.740 40 5 GFBBLO C[C@@H](CO)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000329071823 209161634 /nfs/dbraw/zinc/16/16/34/209161634.db2.gz ZSWZDBMIDVBLDO-LBPRGKRZSA-N 1 2 383.383 2.571 40 5 GFBBLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(C2CC2)[nH+]1 ZINC000328964967 209154604 /nfs/dbraw/zinc/15/46/04/209154604.db2.gz BZPCESNCXNHVJU-OAHLLOKOSA-N 1 2 375.404 2.996 40 5 GFBBLO COc1cc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc2c1OCO2 ZINC000028632585 212109611 /nfs/dbraw/zinc/10/96/11/212109611.db2.gz OZYUWCFRSXPQJM-UHFFFAOYSA-N 1 2 385.420 2.650 40 5 GFBBLO COc1cc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc2c1OCO2 ZINC000028632585 212109614 /nfs/dbraw/zinc/10/96/14/212109614.db2.gz OZYUWCFRSXPQJM-UHFFFAOYSA-N 1 2 385.420 2.650 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12 ZINC000408564497 533027933 /nfs/dbraw/zinc/02/79/33/533027933.db2.gz DFRMPBPAOUKELO-SFFNPBHPSA-N 1 2 379.416 2.750 40 5 GFBBLO COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12 ZINC000408564497 533027935 /nfs/dbraw/zinc/02/79/35/533027935.db2.gz DFRMPBPAOUKELO-SFFNPBHPSA-N 1 2 379.416 2.750 40 5 GFBBLO O=C(NCC[NH+]1CCOCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000408573961 570384454 /nfs/dbraw/zinc/38/44/54/570384454.db2.gz GDYHALFZGFRJJN-CAPFRKAQSA-N 1 2 381.432 2.584 40 5 GFBBLO