smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1 ZINC000409412317 227253298 /nfs/dbraw/zinc/25/32/98/227253298.db2.gz IRFSFBIVLCDMRL-UHFFFAOYSA-N 0 1 316.269 2.130 40 5 DEBBMN O=C(Nc1cccc([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1 ZINC000028210334 354100215 /nfs/dbraw/zinc/10/02/15/354100215.db2.gz SVBFIOAMMKWHGR-UHFFFAOYSA-N 0 1 310.269 2.084 40 5 DEBBMN O=C(C=C(O)C(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000103009124 402176140 /nfs/dbraw/zinc/17/61/40/402176140.db2.gz NXDWXBACIUIESD-UHFFFAOYSA-N 0 1 312.281 2.375 40 5 DEBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccnc(Cl)c2)cc1 ZINC000016429295 333204079 /nfs/dbraw/zinc/20/40/79/333204079.db2.gz NPOYASVAMUJFJH-UHFFFAOYSA-N 0 1 313.722 2.444 40 5 DEBBMN CC(=O)N1CC[C@@]2(CCN(Cc3ccccc3[N+](=O)[O-])C2)C1 ZINC000063527685 184284777 /nfs/dbraw/zinc/28/47/77/184284777.db2.gz ADQCJOWFJALAKV-MRXNPFEDSA-N 0 1 303.362 2.039 40 5 DEBBMN Nc1ccc([N+](=O)[O-])cc1C(O)(C(F)(F)F)C(F)(F)F ZINC000005011272 295357171 /nfs/dbraw/zinc/35/71/71/295357171.db2.gz VMDUWKUTLXRQPK-UHFFFAOYSA-N 0 1 304.146 2.489 40 5 DEBBMN O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[nH]1 ZINC000004369200 181103343 /nfs/dbraw/zinc/10/33/43/181103343.db2.gz KGHJIZDKUQNOME-UHFFFAOYSA-N 0 1 310.269 2.496 40 5 DEBBMN [NH3+][C@H](c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1)c1ccccc1 ZINC000095533482 279685502 /nfs/dbraw/zinc/68/55/02/279685502.db2.gz DKBLNNCGNBUODK-ZDUSSCGKSA-N 0 1 311.301 2.134 40 5 DEBBMN CCOC(=O)c1ccc(Sc2nc(C)n[nH]2)c([N+](=O)[O-])c1 ZINC000070462355 402262055 /nfs/dbraw/zinc/26/20/55/402262055.db2.gz GQUKEDWLFNEHSK-UHFFFAOYSA-N 0 1 308.319 2.349 40 5 DEBBMN CCOC(=O)c1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1 ZINC000070462355 402262058 /nfs/dbraw/zinc/26/20/58/402262058.db2.gz GQUKEDWLFNEHSK-UHFFFAOYSA-N 0 1 308.319 2.349 40 5 DEBBMN COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c21 ZINC000013335396 401798766 /nfs/dbraw/zinc/79/87/66/401798766.db2.gz MJOGVUMPZLEYIH-UHFFFAOYSA-N 0 1 300.266 2.452 40 5 biogenic,in-vitro DEBBMN CCOC(=O)C(O)=Cc1c(Br)cccc1[N+](=O)[O-] ZINC000090462137 185297911 /nfs/dbraw/zinc/29/79/11/185297911.db2.gz PMPDZGIUYJJZHL-UHFFFAOYSA-N 0 1 316.107 2.032 40 5 DEBBMN CC(=O)N1CC[C@@]2(C1)CCCN(Cc1ccc([N+](=O)[O-])cc1)C2 ZINC000063527698 184285025 /nfs/dbraw/zinc/28/50/25/184285025.db2.gz BSWDVYCRZZOZSV-KRWDZBQOSA-N 0 1 317.389 2.429 40 5 DEBBMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2O)ccc1F ZINC000019982818 182173065 /nfs/dbraw/zinc/17/30/65/182173065.db2.gz RTKCCCYHZAAILV-UHFFFAOYSA-N 0 1 312.278 2.240 40 5 DEBBMN CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C(=O)OC)n1 ZINC000070462412 402261964 /nfs/dbraw/zinc/26/19/64/402261964.db2.gz OZORIBZVIVGDIO-UHFFFAOYSA-N 0 1 308.319 2.213 40 5 DEBBMN CCc1nc(Sc2ccc([N+](=O)[O-])cc2C(=O)OC)n[nH]1 ZINC000070462412 402261966 /nfs/dbraw/zinc/26/19/66/402261966.db2.gz OZORIBZVIVGDIO-UHFFFAOYSA-N 0 1 308.319 2.213 40 5 DEBBMN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)NC2=O)o1 ZINC000408917168 227246919 /nfs/dbraw/zinc/24/69/19/227246919.db2.gz ODSADOOBHDRIHO-KPKJPENVSA-N 0 1 313.269 2.344 40 5 DEBBMN CC(=O)N1CC[C@]2(C1)CCCN(Cc1ccc([N+](=O)[O-])cc1)C2 ZINC000063527699 184284981 /nfs/dbraw/zinc/28/49/81/184284981.db2.gz BSWDVYCRZZOZSV-QGZVFWFLSA-N 0 1 317.389 2.429 40 5 DEBBMN [NH3+][C@@H](c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1)c1ccccc1 ZINC000095533483 402033593 /nfs/dbraw/zinc/03/35/93/402033593.db2.gz DKBLNNCGNBUODK-CYBMUJFWSA-N 0 1 311.301 2.134 40 5 DEBBMN O=[N+]([O-])c1ccc(Nc2ccc(O)c([N+](=O)[O-])c2)c2nonc21 ZINC000078546353 401855230 /nfs/dbraw/zinc/85/52/30/401855230.db2.gz VNYWUFLVACJBIG-UHFFFAOYSA-N 0 1 317.217 2.488 40 5 DEBBMN O=[N+]([O-])c1ccc(Sc2nc(-c3ccccn3)n[nH]2)nc1 ZINC000073742174 354979569 /nfs/dbraw/zinc/97/95/69/354979569.db2.gz OKNSWQOMNCHGGL-UHFFFAOYSA-N 0 1 300.303 2.321 40 5 DEBBMN CCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000328967614 404184726 /nfs/dbraw/zinc/18/47/26/404184726.db2.gz CWEXFGQREKOFHM-UHFFFAOYSA-N 0 1 313.361 2.150 40 5 DEBBMN CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C2CC2)n1 ZINC000329024560 404205229 /nfs/dbraw/zinc/20/52/29/404205229.db2.gz PAZQYAUTKMPTBX-UHFFFAOYSA-N 0 1 313.361 2.150 40 5 DEBBMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2N)cc1 ZINC000005002975 181188885 /nfs/dbraw/zinc/18/88/85/181188885.db2.gz OUCHJPBGRDINDC-UHFFFAOYSA-N 0 1 307.331 2.286 40 5 DEBBMN CC(=O)N1CC[C@]2(CCN(Cc3ccccc3[N+](=O)[O-])C2)C1 ZINC000063527684 184284733 /nfs/dbraw/zinc/28/47/33/184284733.db2.gz ADQCJOWFJALAKV-INIZCTEOSA-N 0 1 303.362 2.039 40 5 DEBBMN CC(=O)N1CC[C@]2(C1)CCCN(Cc1cccc([N+](=O)[O-])c1)C2 ZINC000063527731 184284695 /nfs/dbraw/zinc/28/46/95/184284695.db2.gz BYDOJUUGDALKNZ-QGZVFWFLSA-N 0 1 317.389 2.429 40 5 DEBBMN Cc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)[nH]1 ZINC000011657769 401775693 /nfs/dbraw/zinc/77/56/93/401775693.db2.gz CAPBWOHSWJKSKU-UHFFFAOYSA-N 0 1 307.335 2.061 40 5 DEBBMN Cc1n[nH]c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1 ZINC000011657769 401775695 /nfs/dbraw/zinc/77/56/95/401775695.db2.gz CAPBWOHSWJKSKU-UHFFFAOYSA-N 0 1 307.335 2.061 40 5 DEBBMN CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)n[nH]1 ZINC000070462423 402261956 /nfs/dbraw/zinc/26/19/56/402261956.db2.gz PACOUXZGYQZXLK-UHFFFAOYSA-N 0 1 308.319 2.349 40 5 DEBBMN CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(C)n1 ZINC000070462423 402261958 /nfs/dbraw/zinc/26/19/58/402261958.db2.gz PACOUXZGYQZXLK-UHFFFAOYSA-N 0 1 308.319 2.349 40 5 DEBBMN CCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)n1 ZINC000329032264 404208978 /nfs/dbraw/zinc/20/89/78/404208978.db2.gz QOBKLYXCTIDTPY-UHFFFAOYSA-N 0 1 313.361 2.150 40 5 DEBBMN CN1CCN(Cc2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000071256236 402271608 /nfs/dbraw/zinc/27/16/08/402271608.db2.gz KOMOLYCXAZZBOA-UHFFFAOYSA-N 0 1 314.183 2.105 40 5 DEBBMN CC(=O)N1CC[C@@]2(C1)CCCN(Cc1cccc([N+](=O)[O-])c1)C2 ZINC000063527730 184284945 /nfs/dbraw/zinc/28/49/45/184284945.db2.gz BYDOJUUGDALKNZ-KRWDZBQOSA-N 0 1 317.389 2.429 40 5 DEBBMN CCc1nc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n[nH]1 ZINC000011711171 354022815 /nfs/dbraw/zinc/02/28/15/354022815.db2.gz DAAXQSNLZKQUQW-UHFFFAOYSA-N 0 1 321.362 2.315 40 5 DEBBMN CCc1n[nH]c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1 ZINC000011711171 354022818 /nfs/dbraw/zinc/02/28/18/354022818.db2.gz DAAXQSNLZKQUQW-UHFFFAOYSA-N 0 1 321.362 2.315 40 5 DEBBMN Nc1ncnc(Nc2cc([N+](=O)[O-])ccc2Cl)c1[N+](=O)[O-] ZINC000004224501 181086097 /nfs/dbraw/zinc/08/60/97/181086097.db2.gz FYTFMYSHNTXPJA-UHFFFAOYSA-N 0 1 310.657 2.272 40 5 DEBBMN