smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[NH+]1CCCC1)Nc1ccccc1[N+](=O)[O-] ZINC000005064191 344927067 /nfs/dbraw/zinc/92/70/67/344927067.db2.gz YYCQXBBDQJKXFJ-UHFFFAOYSA-N 1 1 249.270 1.629 50 5 BDBAMO C[N@H+]1CCCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000000239040 173016863 /nfs/dbraw/zinc/01/68/63/173016863.db2.gz WRIGVYZSNGDFNJ-UHFFFAOYSA-N 1 1 249.314 1.732 50 5 BDBAMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H]2CO)cs1 ZINC000069535334 388420173 /nfs/dbraw/zinc/42/01/73/388420173.db2.gz BQTCFAJEGXDWLC-VIFPVBQESA-N 1 1 242.300 1.613 50 5 BDBAMO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H]2CO)cs1 ZINC000069535334 388420176 /nfs/dbraw/zinc/42/01/76/388420176.db2.gz BQTCFAJEGXDWLC-VIFPVBQESA-N 1 1 242.300 1.613 50 5 BDBAMO C[C@H]1CO[C@@H](c2cccc([N+](=O)[O-])c2)[NH2+]1 ZINC000020412920 177301095 /nfs/dbraw/zinc/30/10/95/177301095.db2.gz BPDUIEUBOUBPNB-XVKPBYJWSA-N 1 1 208.217 1.602 50 5 BDBAMO C[C@H]1C[N@@H+](C)CCN1Cc1ccccc1[N+](=O)[O-] ZINC000070037390 191003060 /nfs/dbraw/zinc/00/30/60/191003060.db2.gz MGFDLYFQEWFRCE-NSHDSACASA-N 1 1 249.314 1.731 50 5 BDBAMO O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1 ZINC000025630247 343093847 /nfs/dbraw/zinc/09/38/47/343093847.db2.gz NIWRAQIFCGUNIT-VIFPVBQESA-N 1 1 210.258 1.930 50 5 BDBAMO C[C@@H]1CO[C@@H](c2cccc([N+](=O)[O-])c2)[NH2+]1 ZINC000020412917 187254304 /nfs/dbraw/zinc/25/43/04/187254304.db2.gz BPDUIEUBOUBPNB-XCBNKYQSSA-N 1 1 208.217 1.602 50 5 BDBAMO O=[N+]([O-])c1ccccc1C[N@@H+]1CCC[C@H]1CO ZINC000050114090 383927144 /nfs/dbraw/zinc/92/71/44/383927144.db2.gz VEKCOKWUNDVROA-NSHDSACASA-N 1 1 236.271 1.552 50 5 BDBAMO O=[N+]([O-])c1ccc(C[N@@H+]2CC[C@@H](O)C2)cc1 ZINC000061707772 384669843 /nfs/dbraw/zinc/66/98/43/384669843.db2.gz PYCWMKHHQBPRTP-LLVKDONJSA-N 1 1 222.244 1.161 50 5 BDBAMO C[NH+]1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000004819043 132316933 /nfs/dbraw/zinc/31/69/33/132316933.db2.gz SVXUJOMAWXJSIK-UHFFFAOYSA-N 1 1 239.250 1.486 50 5 BDBAMO C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000004065362 536424964 /nfs/dbraw/zinc/42/49/64/536424964.db2.gz SSRLRVMFEGGGMQ-UHFFFAOYSA-N 1 1 221.260 1.347 50 5 BDBAMO Cc1c[nH]c(Nc2ccc([N+](=O)[O-])cn2)[nH+]1 ZINC000089702199 388361620 /nfs/dbraw/zinc/36/16/20/388361620.db2.gz OHJHUGSCKSDIAU-UHFFFAOYSA-N 1 1 219.204 1.765 50 5 BDBAMO C[N@H+]1CCCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000000238053 173017177 /nfs/dbraw/zinc/01/71/77/173017177.db2.gz HUZRGROIJCBIHJ-UHFFFAOYSA-N 1 1 249.314 1.732 50 5 BDBAMO Cc1[nH+]ccn1C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000095974633 180266719 /nfs/dbraw/zinc/26/67/19/180266719.db2.gz CCQPNYQJVXQWHY-GFCCVEGCSA-N 1 1 247.254 1.833 50 5 BDBAMO O=[N+]([O-])c1ccccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000061709126 384669744 /nfs/dbraw/zinc/66/97/44/384669744.db2.gz WFKLVBKPSQDSIM-SNVBAGLBSA-N 1 1 222.244 1.161 50 5 BDBAMO CC(C[NH2+]C1CCCCC1)([N+](=O)[O-])[N+](=O)[O-] ZINC000019324981 388738094 /nfs/dbraw/zinc/73/80/94/388738094.db2.gz NAXMHKJDAKLRTG-UHFFFAOYSA-N 1 1 231.252 1.178 50 5 BDBAMO O=[N+]([O-])c1ccc(C[NH+]2CCC(O)CC2)o1 ZINC000000199505 632545314 /nfs/dbraw/zinc/54/53/14/632545314.db2.gz URJBOOGMKQGAIJ-UHFFFAOYSA-N 1 1 226.232 1.145 50 5 BDBAMO O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@@H]2CO)cc1 ZINC000000213004 344638439 /nfs/dbraw/zinc/63/84/39/344638439.db2.gz DVGSEEFTCOOVQE-GFCCVEGCSA-N 1 1 236.271 1.552 50 5 BDBAMO CCC[N@@H+](CCO)Cc1ccc([N+](=O)[O-])cc1 ZINC000000215708 169166364 /nfs/dbraw/zinc/16/63/64/169166364.db2.gz RDNBSWVMGMMAPX-UHFFFAOYSA-N 1 1 238.287 1.799 50 5 BDBAMO O=[N+]([O-])c1ccc(CC[N@@H+]2CC[C@@H](O)C2)cc1 ZINC000061708271 384671071 /nfs/dbraw/zinc/67/10/71/384671071.db2.gz JKOWMDIPYUTDPO-GFCCVEGCSA-N 1 1 236.271 1.204 50 5 BDBAMO C[NH+](C)CC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004976653 398336834 /nfs/dbraw/zinc/33/68/34/398336834.db2.gz PWLKNRFKDZFDRW-UHFFFAOYSA-N 1 1 223.232 1.095 50 5 BDBAMO O=[N+]([O-])C1[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]12 ZINC000100644342 182920635 /nfs/dbraw/zinc/92/06/35/182920635.db2.gz GJYNUKYVXIQGQH-GDNZZTSVSA-N 1 1 218.256 1.394 50 5 BDBAMO O=[N+]([O-])[C@@H]1[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000100644342 182920636 /nfs/dbraw/zinc/92/06/36/182920636.db2.gz GJYNUKYVXIQGQH-GDNZZTSVSA-N 1 1 218.256 1.394 50 5 BDBAMO O=[N+]([O-])[C@@H]1[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC000100644342 182920638 /nfs/dbraw/zinc/92/06/38/182920638.db2.gz GJYNUKYVXIQGQH-GDNZZTSVSA-N 1 1 218.256 1.394 50 5 BDBAMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H]2CO)cs1 ZINC000095948536 388793063 /nfs/dbraw/zinc/79/30/63/388793063.db2.gz BQTCFAJEGXDWLC-SECBINFHSA-N 1 1 242.300 1.613 50 5 BDBAMO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@H]2CO)cs1 ZINC000095948536 388793066 /nfs/dbraw/zinc/79/30/66/388793066.db2.gz BQTCFAJEGXDWLC-SECBINFHSA-N 1 1 242.300 1.613 50 5 BDBAMO O=[N+]([O-])c1ccc(N2CC[N@H+]3CCC[C@@H]3C2)cc1 ZINC000012396590 132321247 /nfs/dbraw/zinc/32/12/47/132321247.db2.gz AZJZYOFVHUGUDB-CYBMUJFWSA-N 1 1 247.298 1.879 50 5 BDBAMO CCOC(=O)[C@@H]([NH3+])Cc1ccc([N+](=O)[O-])cc1 ZINC000063361150 170253528 /nfs/dbraw/zinc/25/35/28/170253528.db2.gz BNIKYBDDYIQCEB-JTQLQIEISA-N 1 1 238.243 1.028 50 5 BDBAMO C[NH+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000012480727 172505352 /nfs/dbraw/zinc/50/53/52/172505352.db2.gz CEQVOOGLHNALOH-UHFFFAOYSA-N 1 1 248.242 1.706 50 5 BDBAMO C[N@H+]1CCCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000005689588 173019718 /nfs/dbraw/zinc/01/97/18/173019718.db2.gz AMISZBKTTDDBEP-UHFFFAOYSA-N 1 1 235.287 1.737 50 5 BDBAMO Cn1cnc(C[NH2+]Cc2cccc([N+](=O)[O-])c2)c1 ZINC000311141606 538469355 /nfs/dbraw/zinc/46/93/55/538469355.db2.gz TZFOKLLLVVFFPT-UHFFFAOYSA-N 1 1 246.270 1.618 50 5 BDBAMO O=[N+]([O-])c1ccc(N2CC[N@H+]3CCC[C@H]3C2)nc1 ZINC000241383549 527362306 /nfs/dbraw/zinc/36/23/06/527362306.db2.gz MWDDCGZNPYCEBU-NSHDSACASA-N 1 1 248.286 1.274 50 5 BDBAMO O=[N+]([O-])c1cccc([C@H]2[NH2+]CCc3nc[nH]c32)c1 ZINC000000197259 344614058 /nfs/dbraw/zinc/61/40/58/344614058.db2.gz DBEFCWICFAVKKV-LLVKDONJSA-N 1 1 244.254 1.553 50 5 biogenic BDBAMO CCC[N@@H+](CCO)Cc1cccc([N+](=O)[O-])c1 ZINC000023281463 169167679 /nfs/dbraw/zinc/16/76/79/169167679.db2.gz CYTBTUFVURJHOP-UHFFFAOYSA-N 1 1 238.287 1.799 50 5 BDBAMO C[C@H](CO)[N@@H+](C)CCc1ccc([N+](=O)[O-])cc1 ZINC000135504336 385033012 /nfs/dbraw/zinc/03/30/12/385033012.db2.gz GHRIFHTYMWZIIM-SNVBAGLBSA-N 1 1 238.287 1.450 50 5 BDBAMO O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@H]2CO)cc1 ZINC000000212995 344639694 /nfs/dbraw/zinc/63/96/94/344639694.db2.gz DVGSEEFTCOOVQE-LBPRGKRZSA-N 1 1 236.271 1.552 50 5 BDBAMO CC(C)c1[nH+]ccn1CCn1ccc([N+](=O)[O-])n1 ZINC000096001651 388800949 /nfs/dbraw/zinc/80/09/49/388800949.db2.gz AOMOXUJASPLPKP-UHFFFAOYSA-N 1 1 249.274 1.811 50 5 BDBAMO C[C@H]1CO[C@H](c2cccc([N+](=O)[O-])c2)[NH2+]1 ZINC000020412925 388765287 /nfs/dbraw/zinc/76/52/87/388765287.db2.gz BPDUIEUBOUBPNB-OIBJUYFYSA-N 1 1 208.217 1.602 50 5 BDBAMO O=[N+]([O-])c1cccc([C@@H]2[NH2+]CCc3nc[nH]c32)c1 ZINC000000197248 344613910 /nfs/dbraw/zinc/61/39/10/344613910.db2.gz DBEFCWICFAVKKV-NSHDSACASA-N 1 1 244.254 1.553 50 5 biogenic BDBAMO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@H](O)C2)c1 ZINC000004978198 344873600 /nfs/dbraw/zinc/87/36/00/344873600.db2.gz YHQMWNLGTJXJIL-LBPRGKRZSA-N 1 1 236.271 1.552 50 5 BDBAMO O=[N+]([O-])c1cccnc1N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000044411815 345058209 /nfs/dbraw/zinc/05/82/09/345058209.db2.gz FIVDEDNJPBXRPN-SECBINFHSA-N 1 1 248.286 1.638 50 5 BDBAMO C[NH+](C)CC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000006051379 387010847 /nfs/dbraw/zinc/01/08/47/387010847.db2.gz VJGPZSDDJNMKCV-UHFFFAOYSA-N 1 1 241.222 1.234 50 5 BDBAMO Cn1nnc2c1ccc(/C=C/[NH+](C)C)c2[N+](=O)[O-] ZINC000052525345 172350957 /nfs/dbraw/zinc/35/09/57/172350957.db2.gz PHWVAURKJJEJNK-VOTSOKGWSA-N 1 1 247.258 1.409 50 5 BDBAMO CC(C)[N@H+]1CCc2ncc([N+](=O)[O-])cc2C1 ZINC000071788750 167029023 /nfs/dbraw/zinc/02/90/23/167029023.db2.gz ZIOWRFGMACFOQB-UHFFFAOYSA-N 1 1 221.260 1.756 50 5 BDBAMO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@H]2CO)c1 ZINC000050113931 383925233 /nfs/dbraw/zinc/92/52/33/383925233.db2.gz KWXQVRVJFDDMAX-LBPRGKRZSA-N 1 1 236.271 1.552 50 5 BDBAMO C[NH+](C)CC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000005063806 384418809 /nfs/dbraw/zinc/41/88/09/384418809.db2.gz VQJBQNPMKMTLAW-UHFFFAOYSA-N 1 1 223.232 1.095 50 5 BDBAMO C[N@H+]1CCCN(Cc2ccc([N+](=O)[O-])o2)CC1 ZINC000000237859 173016050 /nfs/dbraw/zinc/01/60/50/173016050.db2.gz QRHPYHZVXPYGEA-UHFFFAOYSA-N 1 1 239.275 1.325 50 5 BDBAMO O=C(C[NH+]1CCCC1)Nc1cccc([N+](=O)[O-])c1 ZINC000005063265 181957833 /nfs/dbraw/zinc/95/78/33/181957833.db2.gz AHTUMAGTWLKKBZ-UHFFFAOYSA-N 1 1 249.270 1.629 50 5 BDBAMO c1ccc2c(c1)nn1c3ccccc3[nH][n+]21 ZINC000011525731 384688187 /nfs/dbraw/zinc/68/81/87/384688187.db2.gz RASKWZFMGKEGOQ-UHFFFAOYSA-N 1 1 209.232 1.554 50 5 BDBAMO O=C(C[NH+]1CCCC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000005064009 344926904 /nfs/dbraw/zinc/92/69/04/344926904.db2.gz GSTWJGHEEBKDPK-UHFFFAOYSA-N 1 1 249.270 1.629 50 5 BDBAMO O=[N+]([O-])c1ccc([C@@H]2[NH2+]CCS2)cc1 ZINC000019911744 388751866 /nfs/dbraw/zinc/75/18/66/388751866.db2.gz FMRGPMCASSSEHQ-SECBINFHSA-N 1 1 210.258 1.930 50 5 BDBAMO CC[N@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000019737171 170025554 /nfs/dbraw/zinc/02/55/54/170025554.db2.gz WYGYMIKICPQWCH-UHFFFAOYSA-N 1 1 206.245 1.973 50 5 BDBAMO C[N@@H+](CCNc1ccc([N+](=O)[O-])cn1)C1CC1 ZINC000048325733 343243171 /nfs/dbraw/zinc/24/31/71/343243171.db2.gz LQPDQKZUYCOQBR-UHFFFAOYSA-N 1 1 236.275 1.496 50 5 BDBAMO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@@H](O)C2)c1 ZINC000004978207 344873584 /nfs/dbraw/zinc/87/35/84/344873584.db2.gz YHQMWNLGTJXJIL-GFCCVEGCSA-N 1 1 236.271 1.552 50 5 BDBAMO O=[N+]([O-])c1cccnc1N[C@H]1CC[N@H+](C2CC2)C1 ZINC000044411817 352315768 /nfs/dbraw/zinc/31/57/68/352315768.db2.gz FIVDEDNJPBXRPN-VIFPVBQESA-N 1 1 248.286 1.638 50 5 BDBAMO O=[N+]([O-])c1cccc([C@@H]2[NH2+]CCS2)c1 ZINC000025630240 352336432 /nfs/dbraw/zinc/33/64/32/352336432.db2.gz NIWRAQIFCGUNIT-SECBINFHSA-N 1 1 210.258 1.930 50 5 BDBAMO Cc1nc(N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000094993316 132312152 /nfs/dbraw/zinc/31/21/52/132312152.db2.gz HUVALTGIPRPPBS-UHFFFAOYSA-N 1 1 236.275 1.050 50 5 BDBAMO C[N@H+]1CCCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000000236608 173016855 /nfs/dbraw/zinc/01/68/55/173016855.db2.gz GSSDFFATVJALPZ-UHFFFAOYSA-N 1 1 249.314 1.732 50 5 BDBAMO O=[N+]([O-])c1ccc(N2CC[N@H+]3CCC[C@H]3C2)cc1 ZINC000143815608 349313528 /nfs/dbraw/zinc/31/35/28/349313528.db2.gz AZJZYOFVHUGUDB-ZDUSSCGKSA-N 1 1 247.298 1.879 50 5 BDBAMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000003884151 132315730 /nfs/dbraw/zinc/31/57/30/132315730.db2.gz UWZIHNDVFUJRHD-UHFFFAOYSA-N 1 1 239.250 1.486 50 5 BDBAMO Cc1[nH+]ccn1-c1ccc([N+](=O)[O-])cn1 ZINC000012399123 388718227 /nfs/dbraw/zinc/71/82/27/388718227.db2.gz VUUFYIGIGCYRHN-UHFFFAOYSA-N 1 1 204.189 1.484 50 5 BDBAMO CCCc1[nH+]ccn1CCn1ccc([N+](=O)[O-])n1 ZINC000095975449 385981319 /nfs/dbraw/zinc/98/13/19/385981319.db2.gz QGVIMSUYEVHDBE-UHFFFAOYSA-N 1 1 249.274 1.641 50 5 BDBAMO O=[N+]([O-])c1ccc(N2CC[N@H+]3CCC[C@@H]3C2)nc1 ZINC000024660043 132333143 /nfs/dbraw/zinc/33/31/43/132333143.db2.gz MWDDCGZNPYCEBU-LLVKDONJSA-N 1 1 248.286 1.274 50 5 BDBAMO C[C@@H]1C[N@@H+](C)CCN1Cc1ccccc1[N+](=O)[O-] ZINC000070037389 176267369 /nfs/dbraw/zinc/26/73/69/176267369.db2.gz MGFDLYFQEWFRCE-LLVKDONJSA-N 1 1 249.314 1.731 50 5 BDBAMO CC[N@@H+](CC1CC1)Cn1cc([N+](=O)[O-])cn1 ZINC000069797365 388426520 /nfs/dbraw/zinc/42/65/20/388426520.db2.gz SFHDTRYFCDSZAQ-UHFFFAOYSA-N 1 1 224.264 1.481 50 5 BDBAMO C[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004015674 524044367 /nfs/dbraw/zinc/04/43/67/524044367.db2.gz RAUBZYQVBHPQPD-UHFFFAOYSA-N 1 1 223.232 1.095 50 5 BDBAMO Cc1[nH+]ccn1C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000095974632 180268281 /nfs/dbraw/zinc/26/82/81/180268281.db2.gz CCQPNYQJVXQWHY-LBPRGKRZSA-N 1 1 247.254 1.833 50 5 BDBAMO O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1 ZINC000019911750 388751845 /nfs/dbraw/zinc/75/18/45/388751845.db2.gz FMRGPMCASSSEHQ-VIFPVBQESA-N 1 1 210.258 1.930 50 5 BDBAMO C[C@@H]1CO[C@H](c2cccc([N+](=O)[O-])c2)[NH2+]1 ZINC000020412923 176348281 /nfs/dbraw/zinc/34/82/81/176348281.db2.gz BPDUIEUBOUBPNB-GMSGAONNSA-N 1 1 208.217 1.602 50 5 BDBAMO