smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@@H](C[N+](=O)[O-])c2c(O)cc(C)oc2=O)cc1 ZINC000005730540 170134671 /nfs/dbraw/zinc/13/46/71/170134671.db2.gz NFNGYGRYBVQBNL-GFCCVEGCSA-N 0 1 289.287 2.371 40 5 CEBBMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001567107 361208883 /nfs/dbraw/zinc/20/88/83/361208883.db2.gz JUUBFXIMFOJFOF-UHFFFAOYSA-N 0 1 293.714 2.432 40 5 CEBBMN CCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1 ZINC000016636718 361493961 /nfs/dbraw/zinc/49/39/61/361493961.db2.gz BRFAKFFAZJDOTE-UHFFFAOYSA-N 0 1 278.224 2.006 40 5 CEBBMN Cc1ccc([C@H](C[N+](=O)[O-])c2c(O)cc(C)oc2=O)cc1 ZINC000005730543 170134584 /nfs/dbraw/zinc/13/45/84/170134584.db2.gz NFNGYGRYBVQBNL-LBPRGKRZSA-N 0 1 289.287 2.371 40 5 CEBBMN O=[N+]([O-])c1cc(Cc2ccccc2)cc(CO)c1O ZINC000030714680 361700798 /nfs/dbraw/zinc/70/07/98/361700798.db2.gz YLRCESQYDCLCRR-UHFFFAOYSA-N 0 1 259.261 2.384 40 5 CEBBMN C[C@@H](OC(C)(C)C)[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000213071508 400304706 /nfs/dbraw/zinc/30/47/06/400304706.db2.gz HBUYIPFLLYBSIQ-BXKDBHETSA-N 0 1 295.339 2.064 40 5 CEBBMN O=[N+]([O-])c1cccc(-c2n[nH]c(-c3ccccn3)n2)c1 ZINC000000505346 285152581 /nfs/dbraw/zinc/15/25/81/285152581.db2.gz RKPDNVBKGFQVFJ-UHFFFAOYSA-N 0 1 267.248 2.442 40 5 CEBBMN C[C@@H](OC(C)(C)C)[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004899681 170038087 /nfs/dbraw/zinc/03/80/87/170038087.db2.gz HBUYIPFLLYBSIQ-SKDRFNHKSA-N 0 1 295.339 2.064 40 5 CEBBMN Cc1nc(Sc2ccc([N+](=O)[O-])cc2C)n[nH]1 ZINC000070462273 363088154 /nfs/dbraw/zinc/08/81/54/363088154.db2.gz HZZIZOJVIOVAOU-UHFFFAOYSA-N 0 1 250.283 2.481 40 5 CEBBMN Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C)n1 ZINC000070462273 363088156 /nfs/dbraw/zinc/08/81/56/363088156.db2.gz HZZIZOJVIOVAOU-UHFFFAOYSA-N 0 1 250.283 2.481 40 5 CEBBMN CN1CCN(Cc2ccc([N+](=O)[O-])cc2C2CC2)CC1 ZINC000071256238 176095641 /nfs/dbraw/zinc/09/56/41/176095641.db2.gz GPJKINMHJLXZGC-UHFFFAOYSA-N 0 1 275.352 2.220 40 5 CEBBMN CCOC(=O)c1[nH]c2c(cccc2[N+](=O)[O-])c1C=O ZINC000002527013 361237663 /nfs/dbraw/zinc/23/76/63/361237663.db2.gz HAUUYXMEVVDDBB-UHFFFAOYSA-N 0 1 262.221 2.065 40 5 CEBBMN CCN1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000013632910 273666748 /nfs/dbraw/zinc/66/67/48/273666748.db2.gz NCZDEAVYEKKJSV-UHFFFAOYSA-N 0 1 286.335 2.285 40 5 CEBBMN COc1cc2c(O)c([N+](=O)[O-])cnc2cc1Br ZINC000222098103 344540069 /nfs/dbraw/zinc/54/00/69/344540069.db2.gz RGFZSSBOWXIDIO-UHFFFAOYSA-N 0 1 299.080 2.207 40 5 CEBBMN O=[N+]([O-])c1ccc(SC2=NCCN2)c(Cl)c1 ZINC000000145426 285138760 /nfs/dbraw/zinc/13/87/60/285138760.db2.gz BKYCPHKAFHYRAI-UHFFFAOYSA-N 0 1 257.702 2.300 40 5 CEBBMN [O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4 ZINC000004023694 285382701 /nfs/dbraw/zinc/38/27/01/285382701.db2.gz DFQOXFIPAAMFAU-UHFFFAOYSA-O 0 1 266.276 2.271 40 5 biogenic,in-vitro CEBBMN CNC(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005412967 170095791 /nfs/dbraw/zinc/09/57/91/170095791.db2.gz QMCDQTSAGLBTFF-UHFFFAOYSA-N 0 1 273.295 2.099 40 5 CEBBMN COc1cc(Oc2ccnc(N)c2)ccc1[N+](=O)[O-] ZINC000098175365 185697719 /nfs/dbraw/zinc/69/77/19/185697719.db2.gz XQFKQEKJANDMBQ-UHFFFAOYSA-N 0 1 261.237 2.373 40 5 CEBBMN O=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1 ZINC000408822812 395303114 /nfs/dbraw/zinc/30/31/14/395303114.db2.gz XVJOBNAPBFNUKC-YRNVUSSQSA-N 0 1 299.242 2.035 40 5 CEBBMN CCCCN1CC[NH+]=C1c1cc([N+](=O)[O-])ccc1[O-] ZINC000005419641 170097245 /nfs/dbraw/zinc/09/72/45/170097245.db2.gz YPNMQRWDUHHQML-UHFFFAOYSA-N 0 1 263.297 2.163 40 5 CEBBMN N=C(Nc1ncccc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000225244691 370288010 /nfs/dbraw/zinc/28/80/10/370288010.db2.gz SMCQUVMJIGYUFZ-UHFFFAOYSA-N 0 1 297.318 2.395 40 5 CEBBMN C[C@H](OC(C)(C)C)[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788487 274541888 /nfs/dbraw/zinc/54/18/88/274541888.db2.gz HBUYIPFLLYBSIQ-CABZTGNLSA-N 0 1 295.339 2.064 40 5 CEBBMN CC(C)(C)OC(=O)NC[C@H](N)c1ccccc1[N+](=O)[O-] ZINC000019796152 277200398 /nfs/dbraw/zinc/20/03/98/277200398.db2.gz SSKKKECXJUIGLV-JTQLQIEISA-N 0 1 281.312 2.119 40 5 CEBBMN CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2OC)n1 ZINC000070462278 363088523 /nfs/dbraw/zinc/08/85/23/363088523.db2.gz WMUYJAZXJNAVQR-UHFFFAOYSA-N 0 1 280.309 2.435 40 5 CEBBMN CCc1nc(Sc2ccc([N+](=O)[O-])cc2OC)n[nH]1 ZINC000070462278 363088527 /nfs/dbraw/zinc/08/85/27/363088527.db2.gz WMUYJAZXJNAVQR-UHFFFAOYSA-N 0 1 280.309 2.435 40 5 CEBBMN CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2)n1 ZINC000036373951 361843406 /nfs/dbraw/zinc/84/34/06/361843406.db2.gz DUXOHYGMBAQUHE-UHFFFAOYSA-N 0 1 250.283 2.427 40 5 CEBBMN CCc1nc(Sc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000036373951 361843414 /nfs/dbraw/zinc/84/34/14/361843414.db2.gz DUXOHYGMBAQUHE-UHFFFAOYSA-N 0 1 250.283 2.427 40 5 CEBBMN CCN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O ZINC000409072545 375518356 /nfs/dbraw/zinc/51/83/56/375518356.db2.gz CQARIXPCIHDXBJ-UXBLZVDNSA-N 0 1 294.288 2.357 40 5 CEBBMN O=C(CCN1CCCCC1)c1ccc([N+](=O)[O-])o1 ZINC000001693556 361217679 /nfs/dbraw/zinc/21/76/79/361217679.db2.gz LXCWNBVYHISBII-UHFFFAOYSA-N 0 1 252.270 2.247 40 5 CEBBMN CCc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000007342093 343358365 /nfs/dbraw/zinc/35/83/65/343358365.db2.gz RMIWDSIYSVCTRG-UHFFFAOYSA-N 0 1 292.320 2.250 40 5 CEBBMN CCc1n[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000007342093 343358368 /nfs/dbraw/zinc/35/83/68/343358368.db2.gz RMIWDSIYSVCTRG-UHFFFAOYSA-N 0 1 292.320 2.250 40 5 CEBBMN COc1cc([N+](=O)[O-])ccc1Oc1ccnc(N)c1 ZINC000098175366 185697515 /nfs/dbraw/zinc/69/75/15/185697515.db2.gz IPXANHHBMCOGIA-UHFFFAOYSA-N 0 1 261.237 2.373 40 5 CEBBMN COc1cc([N+](=O)[O-])ccc1Sc1nc(C)n[nH]1 ZINC000070462279 363088086 /nfs/dbraw/zinc/08/80/86/363088086.db2.gz WOMLCPQXGFNYAT-UHFFFAOYSA-N 0 1 266.282 2.181 40 5 CEBBMN COc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(C)n1 ZINC000070462279 363088088 /nfs/dbraw/zinc/08/80/88/363088088.db2.gz WOMLCPQXGFNYAT-UHFFFAOYSA-N 0 1 266.282 2.181 40 5 CEBBMN O=[N+]([O-])C1C=CC=C2N=NC(I)=C21 ZINC000329067744 376930426 /nfs/dbraw/zinc/93/04/26/376930426.db2.gz YKPGIQLHIKSDDR-RXMQYKEDSA-N 0 1 289.032 2.198 40 5 CEBBMN CC(C)c1n[nH]c(COc2ccc([N+](=O)[O-])cc2)n1 ZINC000062719662 362723075 /nfs/dbraw/zinc/72/30/75/362723075.db2.gz GFSZKNNUZSXWFL-UHFFFAOYSA-N 0 1 262.269 2.415 40 5 CEBBMN CC(C)c1nc(COc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000062719662 362723081 /nfs/dbraw/zinc/72/30/81/362723081.db2.gz GFSZKNNUZSXWFL-UHFFFAOYSA-N 0 1 262.269 2.415 40 5 CEBBMN c1ccc2c(c1)nc1c[n+]3c(cn12)[n-]c1ccccc13 ZINC000001680522 275071397 /nfs/dbraw/zinc/07/13/97/275071397.db2.gz QDNACSIWNKAHPW-UHFFFAOYSA-O 0 1 260.300 2.127 40 5 CEBBMN NC(=O)c1cccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c21 ZINC000013834537 361444217 /nfs/dbraw/zinc/44/42/17/361444217.db2.gz AXPSEYPVFKMYID-UHFFFAOYSA-N 0 1 282.259 2.237 40 5 CEBBMN O=[N+]([O-])C1C=CC=C2N=NC(I)=C21 ZINC000329067745 376929774 /nfs/dbraw/zinc/92/97/74/376929774.db2.gz YKPGIQLHIKSDDR-YFKPBYRVSA-N 0 1 289.032 2.198 40 5 CEBBMN CCCCOC(=O)C[S@](=O)c1ccccc1[N+](=O)[O-] ZINC000001796116 566964936 /nfs/dbraw/zinc/96/49/36/566964936.db2.gz JRDHLJOHUQCNHO-LJQANCHMSA-N 0 1 285.321 2.046 40 5 CEBBMN COc1ccc(Sc2nc(C)n[nH]2)c([N+](=O)[O-])c1 ZINC000070462252 363088909 /nfs/dbraw/zinc/08/89/09/363088909.db2.gz JXRPSYDWDVKZCM-UHFFFAOYSA-N 0 1 266.282 2.181 40 5 CEBBMN COc1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1 ZINC000070462252 363088912 /nfs/dbraw/zinc/08/89/12/363088912.db2.gz JXRPSYDWDVKZCM-UHFFFAOYSA-N 0 1 266.282 2.181 40 5 CEBBMN CC(C)(C)OC(=O)NC[C@@H](N)c1ccccc1[N+](=O)[O-] ZINC000019796150 277199319 /nfs/dbraw/zinc/19/93/19/277199319.db2.gz SSKKKECXJUIGLV-SNVBAGLBSA-N 0 1 281.312 2.119 40 5 CEBBMN CC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(C)n1 ZINC000060645102 362667300 /nfs/dbraw/zinc/66/73/00/362667300.db2.gz OGRJDHDLZJEAMI-UHFFFAOYSA-N 0 1 278.293 2.375 40 5 CEBBMN CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)n[nH]1 ZINC000060645102 362667309 /nfs/dbraw/zinc/66/73/09/362667309.db2.gz OGRJDHDLZJEAMI-UHFFFAOYSA-N 0 1 278.293 2.375 40 5 CEBBMN CCc1n[nH]c(Sc2ccc(OC)cc2[N+](=O)[O-])n1 ZINC000070462253 363088322 /nfs/dbraw/zinc/08/83/22/363088322.db2.gz OQZHTBVDKWNGBY-UHFFFAOYSA-N 0 1 280.309 2.435 40 5 CEBBMN Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 ZINC000216905286 394453148 /nfs/dbraw/zinc/45/31/48/394453148.db2.gz CMYGXJXCGQQVHW-UHFFFAOYSA-N 0 1 281.253 2.081 40 5 CEBBMN Cc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1 ZINC000216905286 394453149 /nfs/dbraw/zinc/45/31/49/394453149.db2.gz CMYGXJXCGQQVHW-UHFFFAOYSA-N 0 1 281.253 2.081 40 5 CEBBMN Nc1[nH]nc(-c2cccc(Br)c2)c1[N+](=O)[O-] ZINC000096527766 394697110 /nfs/dbraw/zinc/69/71/10/394697110.db2.gz GKCCYYZUPXQFMU-UHFFFAOYSA-N 0 1 283.085 2.330 40 5 CEBBMN C[C@H](OC(C)(C)C)[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000213071446 400304479 /nfs/dbraw/zinc/30/44/79/400304479.db2.gz HBUYIPFLLYBSIQ-JOYOIKCWSA-N 0 1 295.339 2.064 40 5 CEBBMN Cc1n[nH]c(Sc2ccc(C)cc2[N+](=O)[O-])n1 ZINC000070462243 363088814 /nfs/dbraw/zinc/08/88/14/363088814.db2.gz KDSWUSFAIIAHFH-UHFFFAOYSA-N 0 1 250.283 2.481 40 5 CEBBMN Cc1nc(Sc2ccc(C)cc2[N+](=O)[O-])n[nH]1 ZINC000070462243 363088821 /nfs/dbraw/zinc/08/88/21/363088821.db2.gz KDSWUSFAIIAHFH-UHFFFAOYSA-N 0 1 250.283 2.481 40 5 CEBBMN O=C1NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1 ZINC000408721376 326822501 /nfs/dbraw/zinc/82/25/01/326822501.db2.gz GLIRFDYXFLTJEG-YRNVUSSQSA-N 0 1 299.242 2.035 40 5 CEBBMN COc1ccc2cc3[nH]c(O)cc(=O)c3cc2c1OC ZINC000017105139 361504304 /nfs/dbraw/zinc/50/43/04/361504304.db2.gz UZGGITVTWKKMDQ-UHFFFAOYSA-N 0 1 271.272 2.404 40 5 CEBBMN COc1ccc2cc3[nH]c(=O)cc(O)c3cc2c1OC ZINC000017105139 361504307 /nfs/dbraw/zinc/50/43/07/361504307.db2.gz UZGGITVTWKKMDQ-UHFFFAOYSA-N 0 1 271.272 2.404 40 5 CEBBMN Nc1[nH]nc(-c2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000096527768 394697167 /nfs/dbraw/zinc/69/71/67/394697167.db2.gz PZCZRQKSDMZYMV-UHFFFAOYSA-N 0 1 283.085 2.330 40 5 CEBBMN Cc1cc(N(CCO)CCO)c2ccc3ccccc3c2n1 ZINC000001568977 361208696 /nfs/dbraw/zinc/20/86/96/361208696.db2.gz UQAJUXAYDAHOGG-UHFFFAOYSA-N 0 1 296.370 2.487 40 5 CEBBMN O=[N+]([O-])c1ccc(OCc2nc(C3CC3)n[nH]2)cc1 ZINC000072219819 176342914 /nfs/dbraw/zinc/34/29/14/176342914.db2.gz NUNWPBAKHVSPLT-UHFFFAOYSA-N 0 1 260.253 2.169 40 5 CEBBMN O=[N+]([O-])c1ccc(OCc2n[nH]c(C3CC3)n2)cc1 ZINC000072219819 176342916 /nfs/dbraw/zinc/34/29/16/176342916.db2.gz NUNWPBAKHVSPLT-UHFFFAOYSA-N 0 1 260.253 2.169 40 5 CEBBMN