smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[N+]1=Cc2cc(O)c(O)cc2CC1 ZINC000001663941 342707213 /nfs/dbraw/zinc/70/72/13/342707213.db2.gz BVATYSKDXHUUNO-UHFFFAOYSA-O 1 0 234.319 2.276 40 10 BECBRO CN(C)c1ccc(C[NH2+]Cc2ccccn2)cc1 ZINC000005879060 342771287 /nfs/dbraw/zinc/77/12/87/342771287.db2.gz UGTJQRPKKZWVPJ-UHFFFAOYSA-N 1 0 241.338 2.437 40 10 BECBRO CCN(CC)c1ccc(C[NH2+]C[C@@H](C)O)cc1 ZINC000006869695 342785155 /nfs/dbraw/zinc/78/51/55/342785155.db2.gz HXOVGIZYEOBOEW-GFCCVEGCSA-N 1 0 236.359 2.003 40 10 BECBRO CCOc1ccc(N2CC[NH2+][C@H]3CCC[C@H]32)cc1 ZINC000218845314 398328970 /nfs/dbraw/zinc/32/89/70/398328970.db2.gz FODQGIZRTPBDDL-LSDHHAIUSA-N 1 0 246.354 2.416 40 10 BECBRO CCOc1cc(O)c([C@H](C)[NH3+])c(OCC)c1 ZINC000026896472 359591007 /nfs/dbraw/zinc/59/10/07/359591007.db2.gz DGANSTMBCATEBE-QMMMGPOBSA-N 1 0 225.288 2.209 40 10 BECBRO CCC[C@@H](O)C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000005839127 169408625 /nfs/dbraw/zinc/40/86/25/169408625.db2.gz PXPAGDFDDBGOGR-CQSZACIVSA-N 1 0 236.359 2.003 40 10 BECBRO CCCn1nccc1C[NH2+]Cc1ccccc1O ZINC000160215067 169625914 /nfs/dbraw/zinc/62/59/14/169625914.db2.gz SSOGMHYOYXNUBU-UHFFFAOYSA-N 1 0 245.326 2.289 40 10 BECBRO COc1cc2c3c(c1)[C@@H](O)CC[N+]3(C)CCC2 ZINC000001623653 175026531 /nfs/dbraw/zinc/02/65/31/175026531.db2.gz VRVPCLQZKMXFRQ-CFMCSPIPSA-N 1 0 234.319 2.016 40 10 BECBRO C[C@@H]1CCC[N@H+](CCOc2ccc(N)cc2)C1 ZINC000008703252 176098425 /nfs/dbraw/zinc/09/84/25/176098425.db2.gz ZCHHQXRDJOPTAX-GFCCVEGCSA-N 1 0 234.343 2.380 40 10 BECBRO C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)cc1 ZINC000001713051 342710593 /nfs/dbraw/zinc/71/05/93/342710593.db2.gz UKVHUWCUANIQSE-UHFFFAOYSA-O 1 0 228.271 2.093 40 10 BECBRO COP(=O)(OC)C([N+]#N)c1ccccc1 ZINC000005431553 342763952 /nfs/dbraw/zinc/76/39/52/342763952.db2.gz BMHFWKUQTVEQTM-UHFFFAOYSA-N 1 0 226.172 2.149 40 10 BECBRO Nc1ccc(OCCC[NH+]2CCCC2)cc1 ZINC000019731916 342954922 /nfs/dbraw/zinc/95/49/22/342954922.db2.gz TWOVRSMFLFYABX-UHFFFAOYSA-N 1 0 220.316 2.134 40 10 BECBRO CCN(CC)CC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000019919121 136275820 /nfs/dbraw/zinc/27/58/20/136275820.db2.gz QHUIDNKZEYRKRT-UHFFFAOYSA-N 1 0 249.402 2.184 40 10 BECBRO C/N=N/C(=O)Nc1ccc(C[NH+](C)C)cc1 ZINC000005029962 384095832 /nfs/dbraw/zinc/09/58/32/384095832.db2.gz DOWHWOHINLTFHX-WYMLVPIESA-N 1 0 220.276 2.362 40 10 BECBRO CN(C)c1ccc([C@H]2CSCC[NH2+]2)cc1 ZINC000306145806 385993671 /nfs/dbraw/zinc/99/36/71/385993671.db2.gz QWUMVXSZNYERIQ-GFCCVEGCSA-N 1 0 222.357 2.130 40 10 BECBRO [NH3+][C@H](Cc1ccc(O)c(O)c1)c1ccccc1 ZINC000001668347 342707714 /nfs/dbraw/zinc/70/77/14/342707714.db2.gz XNWPMAPZIHZGJZ-GFCCVEGCSA-N 1 0 229.279 2.340 40 10 BECBRO CC[NH+](CC)CCCNc1ccc(N)cc1 ZINC000004353505 342747216 /nfs/dbraw/zinc/74/72/16/342747216.db2.gz FFFPNITUUYVPSH-UHFFFAOYSA-N 1 0 221.348 2.413 40 10 BECBRO CCN(CC)c1ccc(CN2CC[C@@H]([NH3+])C2)cc1 ZINC000096523476 188321689 /nfs/dbraw/zinc/32/16/89/188321689.db2.gz WANKUXZSYXHQJQ-CQSZACIVSA-N 1 0 247.386 2.066 40 10 BECBRO CCC[C@H](O)C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000001640947 358137816 /nfs/dbraw/zinc/13/78/16/358137816.db2.gz PXPAGDFDDBGOGR-AWEZNQCLSA-N 1 0 236.359 2.003 40 10 BECBRO Oc1cc2c(cc1O)[C@H](c1ccccc1)[NH2+]CC2 ZINC000004724916 183263512 /nfs/dbraw/zinc/26/35/12/183263512.db2.gz BLHNHEFDFAQSIF-HNNXBMFYSA-N 1 0 241.290 2.333 40 10 BECBRO Cc1ccc(CC[NH3+])n1Cc1ccccc1 ZINC000078405694 384443791 /nfs/dbraw/zinc/44/37/91/384443791.db2.gz NZCSUUIBFPKWKW-UHFFFAOYSA-N 1 0 214.312 2.346 40 10 BECBRO CCC(C)(C)c1ccc(O)c(C[NH2+]CCO)c1 ZINC000001706334 168305024 /nfs/dbraw/zinc/30/50/24/168305024.db2.gz DCTCEWBSPBIBBC-UHFFFAOYSA-N 1 0 237.343 2.162 40 10 BECBRO CCOC(=O)[n+]1c(C)ccc2ccccc21 ZINC000001685231 170286484 /nfs/dbraw/zinc/28/64/84/170286484.db2.gz SXSMKJBPMKGMPI-UHFFFAOYSA-N 1 0 216.260 2.440 40 10 BECBRO CCCn1cc(C[NH2+]Cc2ccccc2O)cn1 ZINC000227286359 387856686 /nfs/dbraw/zinc/85/66/86/387856686.db2.gz DKAVIWHCDGAFQY-UHFFFAOYSA-N 1 0 245.326 2.289 40 10 BECBRO CCOc1ccc(N2CC[NH2+][C@H]3CCC[C@@H]32)cc1 ZINC000225716829 388841328 /nfs/dbraw/zinc/84/13/28/388841328.db2.gz FODQGIZRTPBDDL-GJZGRUSLSA-N 1 0 246.354 2.416 40 10 BECBRO CN(C)c1ccc(C[NH2+]Cc2ccncc2)cc1 ZINC000006871517 342785428 /nfs/dbraw/zinc/78/54/28/342785428.db2.gz VPGFDDCPWAZXNV-UHFFFAOYSA-N 1 0 241.338 2.437 40 10 BECBRO C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1[O-] ZINC000001670755 188273864 /nfs/dbraw/zinc/27/38/64/188273864.db2.gz YYMJQPRNZRJYFY-UHFFFAOYSA-N 1 0 242.750 2.169 40 10 BECBRO NC(=[NH2+])Sc1cc(O)c(O)c2ccccc12 ZINC000004722807 181193010 /nfs/dbraw/zinc/19/30/10/181193010.db2.gz HYDKXZNYSGLQFY-UHFFFAOYSA-N 1 0 234.280 2.237 40 10 BECBRO COc1ccc(-n2c(C)ccc2C[NH3+])cc1 ZINC000223749054 175043872 /nfs/dbraw/zinc/04/38/72/175043872.db2.gz ZFSXIULFDNFARI-UHFFFAOYSA-N 1 0 216.284 2.253 40 10 BECBRO Cc1ccc(NC=Cc2cc[n+](C)cc2)nc1 ZINC000001706601 342710166 /nfs/dbraw/zinc/71/01/66/342710166.db2.gz IAVJRYVABDFXEA-UHFFFAOYSA-O 1 0 226.303 2.297 40 10 BECBRO C[NH+](C)Cc1cc(OC(F)(F)F)ccc1O ZINC000002540353 357337695 /nfs/dbraw/zinc/33/76/95/357337695.db2.gz RMMZUQRYXJGXHJ-UHFFFAOYSA-N 1 0 235.205 2.352 40 10 BECBRO Oc1ccc(C[C@@H]2CC3CC[NH+]2CC3)cc1O ZINC000000092972 183272320 /nfs/dbraw/zinc/27/23/20/183272320.db2.gz QBJJRDVOLFIZEN-LBPRGKRZSA-N 1 0 233.311 2.125 40 10 biogenic,in-vitro BECBRO CN(C)c1ccc([C@@H]2CSCC[NH2+]2)cc1 ZINC000306145807 385994483 /nfs/dbraw/zinc/99/44/83/385994483.db2.gz QWUMVXSZNYERIQ-LBPRGKRZSA-N 1 0 222.357 2.130 40 10 BECBRO CCCn1ccc(C[NH2+]Cc2ccccc2O)n1 ZINC000256054842 387863414 /nfs/dbraw/zinc/86/34/14/387863414.db2.gz YANMQBFJQRBGNX-UHFFFAOYSA-N 1 0 245.326 2.289 40 10 BECBRO COc1ccc(N2CC[NH2+][C@H]3CCCC[C@@H]32)cc1 ZINC000225712658 388841442 /nfs/dbraw/zinc/84/14/42/388841442.db2.gz BIRWFTVTFZUZCC-GJZGRUSLSA-N 1 0 246.354 2.416 40 10 BECBRO COc1ccc(N2CC[NH+](C(C)C)CC2)cc1 ZINC000022008046 536692122 /nfs/dbraw/zinc/69/21/22/536692122.db2.gz VMCCWHRVXHFPSR-UHFFFAOYSA-N 1 0 234.343 2.226 40 10 BECBRO Oc1ccccc1CNc1cc[nH+]cc1 ZINC000003162857 183303305 /nfs/dbraw/zinc/30/33/05/183303305.db2.gz LPBPHAUAGIIPKQ-UHFFFAOYSA-N 1 0 200.241 2.399 40 10 BECBRO COc1ccc(N2CC[NH2+][C@@H]3CCCC[C@H]32)cc1 ZINC000218831840 386060535 /nfs/dbraw/zinc/06/05/35/386060535.db2.gz BIRWFTVTFZUZCC-HUUCEWRRSA-N 1 0 246.354 2.416 40 10 BECBRO COc1ccc(N2CC[NH2+][C@@H]3CCC[C@H]32)cc1 ZINC000218843355 386242633 /nfs/dbraw/zinc/24/26/33/386242633.db2.gz GYDMEXZRIHPMTN-ZIAGYGMSSA-N 1 0 232.327 2.026 40 10 BECBRO COc1ccc(N2CC[NH2+][C@@H]3CCCC[C@@H]32)cc1 ZINC000225712632 388841589 /nfs/dbraw/zinc/84/15/89/388841589.db2.gz BIRWFTVTFZUZCC-CABCVRRESA-N 1 0 246.354 2.416 40 10 BECBRO CC(C)(C)[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000011756032 132320440 /nfs/dbraw/zinc/32/04/40/132320440.db2.gz KHEUKJILBHLJGP-UHFFFAOYSA-N 1 0 233.359 2.189 40 10 BECBRO Cc1ccc(Cl)c2c1CC([N+]#N)C2=O ZINC000004683068 342750403 /nfs/dbraw/zinc/75/04/03/342750403.db2.gz CEOOIRHRJQQBRC-UHFFFAOYSA-N 1 0 206.632 2.058 40 10 BECBRO CCC[NH2+]Cc1cccc(OCC)c1O ZINC000019488180 169267486 /nfs/dbraw/zinc/26/74/86/169267486.db2.gz FJXFOCDFTUIWCS-UHFFFAOYSA-N 1 0 209.289 2.291 40 10 BECBRO C[N+](C)(C)c1ccc(/C=C/[N+](=O)[O-])cc1 ZINC000002026109 383947161 /nfs/dbraw/zinc/94/71/61/383947161.db2.gz VTQAJMCNJWAABT-CMDGGOBGSA-N 1 0 207.253 2.131 40 10 BECBRO Cc1ccc(C[NH3+])n1Cc1ccccc1 ZINC000078405649 384442202 /nfs/dbraw/zinc/44/22/02/384442202.db2.gz RNINRABGECVUQP-UHFFFAOYSA-N 1 0 200.285 2.304 40 10 BECBRO CC(C)n1nccc1C[NH2+]Cc1ccccc1O ZINC000256051993 387861165 /nfs/dbraw/zinc/86/11/65/387861165.db2.gz LLBJJKSCJLMQMH-UHFFFAOYSA-N 1 0 245.326 2.459 40 10 BECBRO COc1cc2c3c(c1)[C@H](O)CC[N+]3(C)CCC2 ZINC000001623651 175026404 /nfs/dbraw/zinc/02/64/04/175026404.db2.gz VRVPCLQZKMXFRQ-AFYYWNPRSA-N 1 0 234.319 2.016 40 10 BECBRO CCOc1ccc(N2CC[NH2+][C@@H]3CCC[C@H]32)cc1 ZINC000218845223 398328895 /nfs/dbraw/zinc/32/88/95/398328895.db2.gz FODQGIZRTPBDDL-HUUCEWRRSA-N 1 0 246.354 2.416 40 10 BECBRO Oc1cc2c(cc1O)[C@@H](c1cccs1)[NH2+]CC2 ZINC000003702895 183262703 /nfs/dbraw/zinc/26/27/03/183262703.db2.gz MJJOCGOMYNIPQE-ZDUSSCGKSA-N 1 0 247.319 2.394 40 10 BECBRO C[N+](C)(C)Cc1cc(Cl)ccc1O ZINC000001679609 383921443 /nfs/dbraw/zinc/92/14/43/383921443.db2.gz NVXYGDYQEJHQDA-UHFFFAOYSA-O 1 0 200.689 2.252 40 10 BECBRO COc1ccc(N2CC[NH2+][C@@H]3CCC[C@@H]32)cc1 ZINC000225716243 259540836 /nfs/dbraw/zinc/54/08/36/259540836.db2.gz GYDMEXZRIHPMTN-KGLIPLIRSA-N 1 0 232.327 2.026 40 10 BECBRO C[NH+](C)Cc1cc(Cl)c([O-])c(C[NH+](C)C)c1 ZINC000001671182 383920261 /nfs/dbraw/zinc/92/02/61/383920261.db2.gz XITXAAZUAPOOOW-UHFFFAOYSA-N 1 0 242.750 2.169 40 10 in-vitro BECBRO COc1ccc(N2CC[NH2+][C@H]3CCC[C@H]32)cc1 ZINC000218843425 386243019 /nfs/dbraw/zinc/24/30/19/386243019.db2.gz GYDMEXZRIHPMTN-UONOGXRCSA-N 1 0 232.327 2.026 40 10 BECBRO CC(C)n1ccc(C[NH2+]Cc2ccccc2O)n1 ZINC000134902471 387853529 /nfs/dbraw/zinc/85/35/29/387853529.db2.gz LLDWKBKJNXDSSY-UHFFFAOYSA-N 1 0 245.326 2.459 40 10 BECBRO CCn1cc(C[NH2+]Cc2ccccc2O)c(C)n1 ZINC000020352497 172173031 /nfs/dbraw/zinc/17/30/31/172173031.db2.gz UDNWCMSLAXQKJM-UHFFFAOYSA-N 1 0 245.326 2.207 40 10 BECBRO CC(C)C[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000011756037 535105204 /nfs/dbraw/zinc/10/52/04/535105204.db2.gz NHDZQBPHYHPPEE-UHFFFAOYSA-N 1 0 233.359 2.047 40 10 BECBRO Cc1ccc(NN=NCCCC[NH3+])cc1 ZINC000006487164 178359290 /nfs/dbraw/zinc/35/92/90/178359290.db2.gz YIOSPWSCVFIQNX-UHFFFAOYSA-N 1 0 206.293 2.322 40 10 BECBRO CC[NH2+]Cc1cc2c3c(c1O)CCCN3CCC2 ZINC000096517093 385255596 /nfs/dbraw/zinc/25/55/96/385255596.db2.gz JNBBVGNVFDLDET-UHFFFAOYSA-N 1 0 246.354 2.201 40 10 BECBRO CCOc1cccc(C[NH2+]C(C)C)c1O ZINC000019880573 342960781 /nfs/dbraw/zinc/96/07/81/342960781.db2.gz BRXWCYZQTBURED-UHFFFAOYSA-N 1 0 209.289 2.289 40 10 BECBRO Oc1ccc(C[C@H]2CC3CC[NH+]2CC3)cc1O ZINC000000092968 183272353 /nfs/dbraw/zinc/27/23/53/183272353.db2.gz QBJJRDVOLFIZEN-GFCCVEGCSA-N 1 0 233.311 2.125 40 10 biogenic,in-vitro BECBRO Oc1cc2c(cc1O)[C@@H](c1ccccc1)[NH2+]CC2 ZINC000004724913 183262200 /nfs/dbraw/zinc/26/22/00/183262200.db2.gz BLHNHEFDFAQSIF-OAHLLOKOSA-N 1 0 241.290 2.333 40 10 BECBRO COc1ccc(N2CC[NH2+][C@H]3CCCC[C@H]32)cc1 ZINC000218831904 386157908 /nfs/dbraw/zinc/15/79/08/386157908.db2.gz BIRWFTVTFZUZCC-LSDHHAIUSA-N 1 0 246.354 2.416 40 10 BECBRO COc1ccc(N2CC[NH2+][C@H]3CCC[C@@H]32)cc1 ZINC000225716276 388840262 /nfs/dbraw/zinc/84/02/62/388840262.db2.gz GYDMEXZRIHPMTN-KBPBESRZSA-N 1 0 232.327 2.026 40 10 BECBRO COc1ccc2c(c1)c[n+]1ccccc1c2N ZINC000001564604 175204592 /nfs/dbraw/zinc/20/45/92/175204592.db2.gz ZCXHODOIZZNZKA-UHFFFAOYSA-N 1 0 225.271 2.169 40 10 BECBRO COc1cccc(C[NH2+]Cc2ccco2)c1O ZINC000000819553 175265624 /nfs/dbraw/zinc/26/56/24/175265624.db2.gz SJBBMLXSJOSKBD-UHFFFAOYSA-N 1 0 233.267 2.284 40 10 BECBRO C[NH+](C)Cc1cccc(Br)c1[O-] ZINC000001671169 342707707 /nfs/dbraw/zinc/70/77/07/342707707.db2.gz XGSQSDLOTZZGRI-UHFFFAOYSA-N 1 0 230.105 2.216 40 10 BECBRO C[N+](C)(C)c1ccc(/C=C\[N+](=O)[O-])cc1 ZINC000005493350 384117341 /nfs/dbraw/zinc/11/73/41/384117341.db2.gz VTQAJMCNJWAABT-HJWRWDBZSA-N 1 0 207.253 2.131 40 10 BECBRO CCN(CC)c1ccc(CN2CC[C@H]([NH3+])C2)cc1 ZINC000096523475 385268558 /nfs/dbraw/zinc/26/85/58/385268558.db2.gz WANKUXZSYXHQJQ-AWEZNQCLSA-N 1 0 247.386 2.066 40 10 BECBRO C[C@H]1CCC[N@H+](CCOc2ccc(N)cc2)C1 ZINC000008703253 177099384 /nfs/dbraw/zinc/09/93/84/177099384.db2.gz ZCHHQXRDJOPTAX-LBPRGKRZSA-N 1 0 234.343 2.380 40 10 BECBRO COc1ccc(N2CC[NH2+]CC23CCCC3)cc1 ZINC000016945528 536704932 /nfs/dbraw/zinc/70/49/32/536704932.db2.gz KNUUTQGNHIMDOK-UHFFFAOYSA-N 1 0 246.354 2.418 40 10 BECBRO Cc1ccnc(NC=Cc2cc[n+](C)cc2)c1 ZINC000001706595 383926314 /nfs/dbraw/zinc/92/63/14/383926314.db2.gz HBXMCYCECVCORA-UHFFFAOYSA-O 1 0 226.303 2.297 40 10 BECBRO [NH3+][C@@H](Cc1ccc(O)c(O)c1)c1ccccc1 ZINC000006582112 342779897 /nfs/dbraw/zinc/77/98/97/342779897.db2.gz XNWPMAPZIHZGJZ-LBPRGKRZSA-N 1 0 229.279 2.340 40 10 BECBRO CCN(CC)c1ccc(C[NH2+]C[C@H](C)O)cc1 ZINC000006869696 342785136 /nfs/dbraw/zinc/78/51/36/342785136.db2.gz HXOVGIZYEOBOEW-LBPRGKRZSA-N 1 0 236.359 2.003 40 10 BECBRO C[n+]1ccccc1/C=C\c1ccc(O)c(O)c1 ZINC000005049329 384097745 /nfs/dbraw/zinc/09/77/45/384097745.db2.gz ZGGWGQUVNAEQJF-UHFFFAOYSA-O 1 0 228.271 2.093 40 10 BECBRO CCN(CC)c1ccc(C[NH2+]CCN(C)C)cc1 ZINC000020083562 384573834 /nfs/dbraw/zinc/57/38/34/384573834.db2.gz IDXHPKYDTKRWJS-UHFFFAOYSA-N 1 0 249.402 2.184 40 10 BECBRO Nc1ccc(NN=C2C=CC(=O)C=C2)c(N)[nH+]1 ZINC000017020277 342919425 /nfs/dbraw/zinc/91/94/25/342919425.db2.gz WVPIAVNLNVZYDZ-NXVVXOECSA-N 1 0 229.243 2.367 40 10 BECBRO CCOc1ccc(N2CC[NH2+][C@@H]3CCC[C@@H]32)cc1 ZINC000225716801 259541550 /nfs/dbraw/zinc/54/15/50/259541550.db2.gz FODQGIZRTPBDDL-CABCVRRESA-N 1 0 246.354 2.416 40 10 BECBRO Oc1cc2c(cc1O)[C@H](c1cccs1)[NH2+]CC2 ZINC000003702894 183262317 /nfs/dbraw/zinc/26/23/17/183262317.db2.gz MJJOCGOMYNIPQE-CYBMUJFWSA-N 1 0 247.319 2.394 40 10 BECBRO