smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]cc1[N-]c1nc2sccn2c1[N+](=O)[O-] ZINC000049469789 362365678 /nfs/dbraw/zinc/36/56/78/362365678.db2.gz PSHZCDCYRODOEQ-UHFFFAOYSA-N -1 1 264.270 2.079 50 5 CEBAMM CC1(C)CC(=O)C(=C([O-])c2ccc([N+](=O)[O-])cc2)C(=O)C1 ZINC000100319427 364544942 /nfs/dbraw/zinc/54/49/42/364544942.db2.gz KESBOEBJMZKRMH-UHFFFAOYSA-N -1 1 289.287 2.352 50 5 CEBAMM CCOC(=O)NC(=S)[N-]c1ccc([N+](=O)[O-])cc1 ZINC000005196113 170075233 /nfs/dbraw/zinc/07/52/33/170075233.db2.gz HJEKLTSBXFXIBD-UHFFFAOYSA-N -1 1 269.282 2.038 50 5 CEBAMM O=C([O-])[C@@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1F ZINC000158482655 188378587 /nfs/dbraw/zinc/37/85/87/188378587.db2.gz UAYUBRGQEZKAHA-LBPRGKRZSA-N -1 1 282.271 2.173 50 5 CEBAMM COC(=O)c1sccc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000017023929 361502763 /nfs/dbraw/zinc/50/27/63/361502763.db2.gz NWABWMVHNVWUQZ-UHFFFAOYSA-N -1 1 296.260 2.288 50 5 CEBAMM O=C([N-]c1ncnc2sccc21)c1ccc([N+](=O)[O-])o1 ZINC000005299416 170084594 /nfs/dbraw/zinc/08/45/94/170084594.db2.gz LTXXUJFFAUKUFR-UHFFFAOYSA-N -1 1 290.260 2.445 50 5 CEBAMM Cc1oncc1[N-]C(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000095979213 294065104 /nfs/dbraw/zinc/06/51/04/294065104.db2.gz KPINSTIMVVHFFM-UHFFFAOYSA-N -1 1 265.200 2.283 50 5 CEBAMM COC(=O)NC(=S)[N-]c1ccc([N+](=O)[O-])cc1Cl ZINC000017185731 361506075 /nfs/dbraw/zinc/50/60/75/361506075.db2.gz OVSLPMDCICITOQ-UHFFFAOYSA-N -1 1 289.700 2.301 50 5 CEBAMM O=[N+]([O-])c1ccc([O-])c(NCn2nnc3ccccc32)c1 ZINC000019201909 361521218 /nfs/dbraw/zinc/52/12/18/361521218.db2.gz WSHIYGKRSZUBFT-UHFFFAOYSA-N -1 1 285.263 2.115 50 5 CEBAMM O=C([O-])CCCCN1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000225574734 370305497 /nfs/dbraw/zinc/30/54/97/370305497.db2.gz FHOMSTVMBBLLNR-UHFFFAOYSA-N -1 1 278.308 2.208 50 5 CEBAMM COc1cccc2c(=O)c3c(O)cc([O-])cc3oc12 ZINC000014821928 277458662 /nfs/dbraw/zinc/45/86/62/277458662.db2.gz CCLPDGXDCPXOCN-UHFFFAOYSA-N -1 1 258.229 2.366 50 5 CEBAMM Cc1cc(Cc2ccc(C(=O)[O-])o2)c(O)c([N+](=O)[O-])c1 ZINC000013809700 361442691 /nfs/dbraw/zinc/44/26/91/361442691.db2.gz ZOAOSOSIHBUSBR-UHFFFAOYSA-N -1 1 277.232 2.491 50 5 CEBAMM O=C([N-]CCCNc1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000004706895 170002279 /nfs/dbraw/zinc/00/22/79/170002279.db2.gz IIFXJAQENNZBAT-UHFFFAOYSA-N -1 1 291.229 2.075 50 5 CEBAMM Cc1cc(C(=O)Nc2ncccc2[O-])ccc1[N+](=O)[O-] ZINC000012787109 361400572 /nfs/dbraw/zinc/40/05/72/361400572.db2.gz YPFALEOMJAORCP-UHFFFAOYSA-N -1 1 273.248 2.256 50 5 CEBAMM O=c1ccnc(SCCc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000000339383 361162656 /nfs/dbraw/zinc/16/26/56/361162656.db2.gz SFZKAXJQUSVNPN-UHFFFAOYSA-N -1 1 277.305 2.013 50 5 CEBAMM O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1[O-] ZINC000005924265 170156054 /nfs/dbraw/zinc/15/60/54/170156054.db2.gz FDTZUTSGGSRHQF-UHFFFAOYSA-N -1 1 265.250 2.009 50 5 world CEBAMM O=C([N-]c1nncs1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000002736426 304022683 /nfs/dbraw/zinc/02/26/83/304022683.db2.gz OLHPNXAOKLIKNV-UHFFFAOYSA-N -1 1 284.684 2.352 50 5 CEBAMM O=[N+]([O-])c1cc2[n-]c(C(F)(F)F)nc2c2nsnc21 ZINC000004010271 361296509 /nfs/dbraw/zinc/29/65/09/361296509.db2.gz OOBCABYRIUZSIT-UHFFFAOYSA-N -1 1 289.198 2.495 50 5 CEBAMM O=[N+]([O-])c1cc2nc(C(F)(F)F)nc2c2ns[n-]c21 ZINC000004010271 361296513 /nfs/dbraw/zinc/29/65/13/361296513.db2.gz OOBCABYRIUZSIT-UHFFFAOYSA-N -1 1 289.198 2.495 50 5 CEBAMM O=[N+]([O-])c1cc2nc(C(F)(F)F)[n-]c2c2nsnc21 ZINC000004010271 361296515 /nfs/dbraw/zinc/29/65/15/361296515.db2.gz OOBCABYRIUZSIT-UHFFFAOYSA-N -1 1 289.198 2.495 50 5 CEBAMM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cccc2cn[nH]c21 ZINC000092546805 364080356 /nfs/dbraw/zinc/08/03/56/364080356.db2.gz YEQASAYCFCWCJD-UHFFFAOYSA-N -1 1 298.258 2.429 50 5 CEBAMM Cc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c([O-])c1 ZINC000000240391 361150867 /nfs/dbraw/zinc/15/08/67/361150867.db2.gz PPJVRGWTGFMZDU-UHFFFAOYSA-N -1 1 298.254 2.409 50 5 CEBAMM O=C(COc1cccc([N+](=O)[O-])c1)c1ccc([O-])cc1O ZINC000011865786 170450763 /nfs/dbraw/zinc/45/07/63/170450763.db2.gz CXNRFGUEAKKRFT-UHFFFAOYSA-N -1 1 289.243 2.268 50 5 CEBAMM CC1CCC(C)(NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1 ZINC000170600421 367384141 /nfs/dbraw/zinc/38/41/41/367384141.db2.gz UTZYTTWIOGKFGK-UHFFFAOYSA-N -1 1 293.323 2.394 50 5 CEBAMM O=Cc1n[n-]c2cc(Br)cc([N+](=O)[O-])c12 ZINC000014983662 285034565 /nfs/dbraw/zinc/03/45/65/285034565.db2.gz MEBOPKMSYVDVSQ-UHFFFAOYSA-N -1 1 270.042 2.046 50 5 CEBAMM Cc1nn(Cc2n[n-]c(=S)n2C2CC2)c(C)c1[N+](=O)[O-] ZINC000008535969 170339152 /nfs/dbraw/zinc/33/91/52/170339152.db2.gz BIGWMABACUXWGN-UHFFFAOYSA-N -1 1 294.340 2.045 50 5 CEBAMM Cc1onc(C(=O)[N-]c2ccc(F)cc2F)c1[N+](=O)[O-] ZINC000004937339 170042547 /nfs/dbraw/zinc/04/25/47/170042547.db2.gz QPENBBGGNZGVFM-UHFFFAOYSA-N -1 1 283.190 2.422 50 5 CEBAMM O=C(Cc1ccc([N+](=O)[O-])cc1)c1ccc([O-])cc1O ZINC000000529272 361183965 /nfs/dbraw/zinc/18/39/65/361183965.db2.gz OGFAWKRXZLGJSK-UHFFFAOYSA-N -1 1 273.244 2.431 50 5 CEBAMM COc1ccc2oc3cc([O-])cc(O)c3c(=O)c2c1 ZINC000005640448 361333175 /nfs/dbraw/zinc/33/31/75/361333175.db2.gz FVIYCYAHKMJVJK-UHFFFAOYSA-N -1 1 258.229 2.366 50 5 endogenous,in-man CEBAMM Cc1cc([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])no1 ZINC000005379603 170091640 /nfs/dbraw/zinc/09/16/40/170091640.db2.gz WIRQAWNJJJNLBE-UHFFFAOYSA-N -1 1 292.207 2.052 50 5 CEBAMM CC(C)c1[nH]ncc1C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000193926810 528002784 /nfs/dbraw/zinc/00/27/84/528002784.db2.gz XNCNFRNTXOGJAI-UHFFFAOYSA-N -1 1 290.279 2.399 50 5 CEBAMM O=C([N-]c1nncs1)c1ccc([N+](=O)[O-])cc1Cl ZINC000000175372 361139651 /nfs/dbraw/zinc/13/96/51/361139651.db2.gz LMWGYJAKKMDORM-UHFFFAOYSA-N -1 1 284.684 2.352 50 5 CEBAMM O=C(COc1ccc([N+](=O)[O-])cc1)c1ccc([O-])cc1O ZINC000000459126 361176937 /nfs/dbraw/zinc/17/69/37/361176937.db2.gz LXRDYFUDWUKCMP-UHFFFAOYSA-N -1 1 289.243 2.268 50 5 CEBAMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000004130682 169936653 /nfs/dbraw/zinc/93/66/53/169936653.db2.gz OXJDTNIWMQCOQT-UHFFFAOYSA-N -1 1 278.289 2.396 50 5 CEBAMM O=C(Nc1ccc(F)c([N+](=O)[O-])c1)Nc1ncccc1[O-] ZINC000008645077 230370621 /nfs/dbraw/zinc/37/06/21/230370621.db2.gz CTEXRDAGMIZMOF-UHFFFAOYSA-N -1 1 292.226 2.479 50 5 CEBAMM COc1c(=O)cc([O-])c2c(O)c3ccccc3n(C)c1-2 ZINC000077031606 177155969 /nfs/dbraw/zinc/15/59/69/177155969.db2.gz YIBYVKSDVRSLGT-UHFFFAOYSA-N -1 1 271.272 2.112 50 5 CEBAMM Cn1ncc2cc3oc4cc([O-])cc(=O)c4c3[nH]c21 ZINC000409415322 303062596 /nfs/dbraw/zinc/06/25/96/303062596.db2.gz ARVNVNYSDXCZQY-UHFFFAOYSA-N -1 1 255.233 2.279 50 5 CEBAMM O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([O-])cc2)cc1 ZINC000000189331 296508972 /nfs/dbraw/zinc/50/89/72/296508972.db2.gz YVIUQWFRFDREAN-UHFFFAOYSA-N -1 1 279.273 2.133 50 5 CEBAMM COc1cc(O)c2c(=O)c3cccc([O-])c3oc2c1 ZINC000006483511 361336529 /nfs/dbraw/zinc/33/65/29/361336529.db2.gz IQIGECASJMDDMD-UHFFFAOYSA-N -1 1 258.229 2.366 50 5 biogenic,in-vitro CEBAMM O=C1[N-]C(=S)NC1=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000000436373 361174823 /nfs/dbraw/zinc/17/48/23/361174823.db2.gz UNORHOFHDBZNTP-XBXARRHUSA-N -1 1 283.696 2.005 50 5 CEBAMM O=[N+]([O-])c1ccc(Sc2n[n-]c(C(F)(F)F)n2)nc1 ZINC000001040671 361197064 /nfs/dbraw/zinc/19/70/64/361197064.db2.gz TVMKMQQASWRLIW-UHFFFAOYSA-N -1 1 291.214 2.278 50 5 CEBAMM Cc1cc(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000018094241 361513631 /nfs/dbraw/zinc/51/36/31/361513631.db2.gz DZLSHRVBNSDZBD-UHFFFAOYSA-N -1 1 277.305 2.279 50 5 CEBAMM Cc1cc([O-])cc2oc(=O)c3c(O)cc(O)cc3c12 ZINC000000402623 361170565 /nfs/dbraw/zinc/17/05/65/361170565.db2.gz CEBXXEKPIIDJHL-UHFFFAOYSA-N -1 1 258.229 2.371 50 5 endogenous,in-man CEBAMM CC(C)(C)OC(=O)[N-]Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001717901 361219833 /nfs/dbraw/zinc/21/98/33/361219833.db2.gz DTYVDGWQRMBFGP-UHFFFAOYSA-N -1 1 299.239 2.322 50 5 CEBAMM O=[N+]([O-])c1cnc2ccc(Br)cc2c1[O-] ZINC000016697272 280391030 /nfs/dbraw/zinc/39/10/30/280391030.db2.gz AMKJVYOALDEARM-UHFFFAOYSA-N -1 1 269.054 2.199 50 5 CEBAMM Cc1n[nH]c(Nc2cccc(C(=O)[O-])c2)c1[N+](=O)[O-] ZINC000003998418 361295578 /nfs/dbraw/zinc/29/55/78/361295578.db2.gz ANJGXLMLBZPELZ-UHFFFAOYSA-N -1 1 262.225 2.068 50 5 CEBAMM O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000000261097 361153109 /nfs/dbraw/zinc/15/31/09/361153109.db2.gz CWBLFCFUSMBFSO-UHFFFAOYSA-N -1 1 278.289 2.396 50 5 CEBAMM CCc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1 ZINC000009234766 170367834 /nfs/dbraw/zinc/36/78/34/170367834.db2.gz YOAOZONJAKGASE-BQYQJAHWSA-N -1 1 287.275 2.117 50 5 CEBAMM O=C([N-]c1cccc2nsnc21)c1ccc([N+](=O)[O-])o1 ZINC000015864501 361480151 /nfs/dbraw/zinc/48/01/51/361480151.db2.gz RYDRZZTVRFQCKK-UHFFFAOYSA-N -1 1 290.260 2.445 50 5 CEBAMM Nc1nc(C=Cc2ccc(Cl)cc2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000101415427 400251276 /nfs/dbraw/zinc/25/12/76/400251276.db2.gz JOBYVHGFSBYMRL-UTCJRWHESA-N -1 1 292.682 2.084 50 5 CEBAMM Cc1n[nH]c(Nc2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-] ZINC000003998419 361296462 /nfs/dbraw/zinc/29/64/62/361296462.db2.gz MPKIAABIBUVPSF-UHFFFAOYSA-N -1 1 262.225 2.068 50 5 CEBAMM [O-]/N=c1\c2ccccc2c2/c(=N\O)c3ccccc3c1=2 ZINC000025667937 361630034 /nfs/dbraw/zinc/63/00/34/361630034.db2.gz NJXFSCLZEPHNQZ-JRDMOELTSA-N -1 1 262.268 2.173 50 5 CEBAMM CCOC(=O)C(=C(C)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100931317 185730093 /nfs/dbraw/zinc/73/00/93/185730093.db2.gz PEUZWKYEGQWKQR-XFFZJAGNSA-N -1 1 296.235 2.355 50 5 CEBAMM Cc1cc([N-]C(=O)c2ccc([N+](=O)[O-])s2)no1 ZINC000004194484 394455854 /nfs/dbraw/zinc/45/58/54/394455854.db2.gz UXCPURMLPYCTRP-UHFFFAOYSA-N -1 1 253.239 2.205 50 5 CEBAMM COc1cc(CN2CCCCC2)cc([N+](=O)[O-])c1[O-] ZINC000004989056 170050112 /nfs/dbraw/zinc/05/01/12/170050112.db2.gz GJHOYSJKMZUICX-UHFFFAOYSA-N -1 1 266.297 2.295 50 5 CEBAMM O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1[O-] ZINC000000240489 361150808 /nfs/dbraw/zinc/15/08/08/361150808.db2.gz OBOYXGYAHGMXEB-UHFFFAOYSA-N -1 1 284.227 2.101 50 5 CEBAMM O=C([O-])[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1F ZINC000158482507 188378409 /nfs/dbraw/zinc/37/84/09/188378409.db2.gz UAYUBRGQEZKAHA-GFCCVEGCSA-N -1 1 282.271 2.173 50 5 CEBAMM Cc1cc(C)nc(Nc2ccc([N+](=O)[O-])cc2[O-])n1 ZINC000004528465 361319352 /nfs/dbraw/zinc/31/93/52/361319352.db2.gz ULIGOOJEIQTURB-UHFFFAOYSA-N -1 1 260.253 2.451 50 5 CEBAMM Cc1nnc(SCc2ccc([O-])c([N+](=O)[O-])c2)[nH]1 ZINC000036033867 361825273 /nfs/dbraw/zinc/82/52/73/361825273.db2.gz OMSYDOJMZBNOQZ-UHFFFAOYSA-N -1 1 266.282 2.019 50 5 CEBAMM Nc1nc(C=Cc2ccc(Cl)cc2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000005387468 170093605 /nfs/dbraw/zinc/09/36/05/170093605.db2.gz JOBYVHGFSBYMRL-ZZXKWVIFSA-N -1 1 292.682 2.084 50 5 CEBAMM O=C(Nc1ncccc1[O-])c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000195246045 153281604 /nfs/dbraw/zinc/28/16/04/153281604.db2.gz CZJNBWHJBNINAZ-UHFFFAOYSA-N -1 1 298.258 2.429 50 5 CEBAMM O=C(Nc1ccc(Cl)cc1)c1[n-]cnc1[N+](=O)[O-] ZINC000005886528 170150171 /nfs/dbraw/zinc/15/01/71/170150171.db2.gz WHZUFXWJPJXVCS-UHFFFAOYSA-N -1 1 266.644 2.224 50 5 CEBAMM O=C([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccco1 ZINC000004401911 361315930 /nfs/dbraw/zinc/31/59/30/361315930.db2.gz IBJCMFBLBQTRFY-UHFFFAOYSA-N -1 1 277.192 2.348 50 5 CEBAMM Cc1noc([N-]C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1 ZINC000097162477 364469783 /nfs/dbraw/zinc/46/97/83/364469783.db2.gz NGOGKQYXEFJBIF-UHFFFAOYSA-N -1 1 282.643 2.192 50 5 CEBAMM O=c1[nH]c(C=Cc2c[nH]c3ccccc23)nc([O-])c1[N+](=O)[O-] ZINC000013479993 361429395 /nfs/dbraw/zinc/42/93/95/361429395.db2.gz NSTXAEKGRIORNC-WAYWQWQTSA-N -1 1 298.258 2.035 50 5 CEBAMM O=c1oc2cc(OCc3nn[n-]n3)ccc2c2ccccc12 ZINC000006140423 285228536 /nfs/dbraw/zinc/22/85/36/285228536.db2.gz CPARTXROVKGLFD-UHFFFAOYSA-N -1 1 294.270 2.038 50 5 CEBAMM