smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCO[C@H]1OC[N+](C)(C)CC1(C)C ZINC000005640422 342767505 /nfs/dbraw/zinc/76/75/05/342767505.db2.gz CGMXUPIKXVRGAJ-NSHDSACASA-N 1 0 216.345 2.220 40 5 BEBBRO O=[N+]([O-])c1cccc(CNCc2ccco2)c1 ZINC000002566347 346660457 /nfs/dbraw/zinc/66/04/57/346660457.db2.gz DGHKBRLNOPQEAD-UHFFFAOYSA-N 1 0 232.239 2.478 40 5 BEBBRO CC[N+]1(CN2CCCCC2)CCCCC1 ZINC000019319633 347321799 /nfs/dbraw/zinc/32/17/99/347321799.db2.gz OBXPHAMTVXWVDG-UHFFFAOYSA-N 1 0 211.373 2.450 40 5 BEBBRO C[NH+]1CCC(Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037247450 188287064 /nfs/dbraw/zinc/28/70/64/188287064.db2.gz HYLCDKSKDUGEPS-UHFFFAOYSA-N 1 0 235.287 2.101 40 5 BEBBRO C[N+]1([C@H]2CC[C@@H]3CCC[C@H]2[C@@H]3O)CCCC1 ZINC000169692242 385417292 /nfs/dbraw/zinc/41/72/92/385417292.db2.gz XPLDIPBUNDHFNG-RFQIPJPRSA-N 1 0 224.368 2.166 40 5 BEBBRO C[N+]1([C@H]2CC[C@H]3CC[C@@H]2[C@@H]3O)CCCCC1 ZINC000004061617 388575240 /nfs/dbraw/zinc/57/52/40/388575240.db2.gz YLUJMEVKOOGTDN-ZOBORPQBSA-N 1 0 224.368 2.166 40 5 BEBBRO Cc1cc(C[NH2+]C2CC2)ccc1[N+](=O)[O-] ZINC000098181623 178018567 /nfs/dbraw/zinc/01/85/67/178018567.db2.gz FIAGZXBARWZFHN-UHFFFAOYSA-N 1 0 206.245 2.155 40 5 BEBBRO O=[N+]([O-])c1ccc(C[NH2+]Cc2ccncc2)cc1 ZINC000057362374 398320507 /nfs/dbraw/zinc/32/05/07/398320507.db2.gz CFDKNXFFLISOFD-UHFFFAOYSA-N 1 0 243.266 2.280 40 5 BEBBRO [NH3+]CCCCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005568059 181377980 /nfs/dbraw/zinc/37/79/80/181377980.db2.gz HWENWKDYQUAKSD-UHFFFAOYSA-N 1 0 243.694 2.399 40 5 BEBBRO C[C@@]1(c2ccccc2)OCO/C1=C\C[N+](C)(C)C ZINC000012402016 370865487 /nfs/dbraw/zinc/86/54/87/370865487.db2.gz JPNCZPWWFQNQJI-LTBFUDJGSA-N 1 0 248.346 2.496 40 5 BEBBRO [NH3+]Cc1c([N+](=O)[O-])cccc1C(F)(F)F ZINC000169801791 387869584 /nfs/dbraw/zinc/86/95/84/387869584.db2.gz LVWZWNUYHYOALX-UHFFFAOYSA-N 1 0 220.150 2.072 40 5 BEBBRO CCC(=O)NCCCC[C@@H]1CCCC[N+]1(C)C ZINC000001646536 168228183 /nfs/dbraw/zinc/22/81/83/168228183.db2.gz SVXMMCMDUYTGFU-CYBMUJFWSA-O 1 0 241.399 2.312 40 5 BEBBRO [NH3+]Cc1ccc2ccccc2c1[N+](=O)[O-] ZINC000196400123 398259013 /nfs/dbraw/zinc/25/90/13/398259013.db2.gz VTDNIIGIAKXLGY-UHFFFAOYSA-N 1 0 202.213 2.207 40 5 BEBBRO NC(=[NH2+])Sc1ccc([N+](=O)[O-])cc1Cl ZINC000016939499 181192877 /nfs/dbraw/zinc/19/28/77/181192877.db2.gz TUFPHAVRIOCSHB-UHFFFAOYSA-N 1 0 231.664 2.234 40 5 BEBBRO CCC[NH2+]Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002565869 169267048 /nfs/dbraw/zinc/26/70/48/169267048.db2.gz OASDJEWRVUUCPB-UHFFFAOYSA-N 1 0 239.231 2.003 40 5 BEBBRO C[N+]1([C@H]2CC[C@H]3CC[C@@H]2[C@H]3O)CCCCC1 ZINC000101138249 384667254 /nfs/dbraw/zinc/66/72/54/384667254.db2.gz YLUJMEVKOOGTDN-RFGFWPKPSA-N 1 0 224.368 2.166 40 5 BEBBRO C[C@]1(c2ccccc2)OCO/C1=C\C[N+](C)(C)C ZINC000005920961 385661793 /nfs/dbraw/zinc/66/17/93/385661793.db2.gz JPNCZPWWFQNQJI-BAAYTWLHSA-N 1 0 248.346 2.496 40 5 BEBBRO C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)C[C@H](C)[NH+]1C ZINC000091356220 388627342 /nfs/dbraw/zinc/62/73/42/388627342.db2.gz YFPUDXLNZBCCMI-QWRGUYRKSA-N 1 0 249.314 2.124 40 5 BEBBRO C[NH2+]CC(C)(C)c1ccc([N+](=O)[O-])cc1 ZINC000001691112 173337748 /nfs/dbraw/zinc/33/77/48/173337748.db2.gz YBOVTEPXFBGXTO-UHFFFAOYSA-N 1 0 208.261 2.092 40 5 BEBBRO C[N@+]12CCCC[C@H]1[C@H](CCCO)CCC2 ZINC000245231897 525358225 /nfs/dbraw/zinc/35/82/25/525358225.db2.gz MBZRGAYZZWRWKM-MELADBBJSA-N 1 0 212.357 2.168 40 5 BEBBRO C=CC(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000004029045 187299883 /nfs/dbraw/zinc/29/98/83/187299883.db2.gz RTARZTYRNVRFPP-IKCIUXDWSA-N 1 0 238.351 2.125 40 5 BEBBRO Cn1cnc2c1CC[N+](C)(Cc1ccccc1)C2 ZINC000000553508 345972473 /nfs/dbraw/zinc/97/24/73/345972473.db2.gz GCBXQWWPVQYOPQ-UHFFFAOYSA-N 1 0 242.346 2.123 40 5 BEBBRO C[N+]1(Cc2ccccc2)[C@@H]2CC[C@H]1CC[C@H]2O ZINC000005551303 384121859 /nfs/dbraw/zinc/12/18/59/384121859.db2.gz MIAWZSDZBSMXLM-BZZKYOCZSA-N 1 0 232.347 2.319 40 5 BEBBRO [NH3+]CCc1cccc2nc3ccccc3nc12 ZINC000085390750 385156978 /nfs/dbraw/zinc/15/69/78/385156978.db2.gz XOLDBUKMFFQVKO-UHFFFAOYSA-N 1 0 223.279 2.284 40 5 BEBBRO C[N+]1([C@@H]2CC[C@H]3CC[C@@H]2[C@@H]3O)CCCCC1 ZINC000000202438 388577237 /nfs/dbraw/zinc/57/72/37/388577237.db2.gz YLUJMEVKOOGTDN-XJFOESAGSA-N 1 0 224.368 2.166 40 5 BEBBRO CNC(=O)Sc1ccc([N+](C)(C)C)cc1 ZINC000001595031 173293893 /nfs/dbraw/zinc/29/38/93/173293893.db2.gz KQCSHGYTCPPICG-UHFFFAOYSA-O 1 0 225.337 2.315 40 5 BEBBRO C[NH2+]CCCCc1ccc([N+](=O)[O-])cc1 ZINC000001577515 173345866 /nfs/dbraw/zinc/34/58/66/173345866.db2.gz FRVZCZYXLQHACW-UHFFFAOYSA-N 1 0 208.261 2.137 40 5 BEBBRO O=[N+]([O-])c1cccc(C[NH2+]Cc2cccnc2)c1 ZINC000057362378 398320497 /nfs/dbraw/zinc/32/04/97/398320497.db2.gz IOVMMBGWSSDLPC-UHFFFAOYSA-N 1 0 243.266 2.280 40 5 BEBBRO Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1 ZINC000004272050 181210553 /nfs/dbraw/zinc/21/05/53/181210553.db2.gz SHHZUHVSERGLNW-UHFFFAOYSA-N 1 0 227.292 2.463 40 5 BEBBRO CCC[N@@H+]1CCc2cc([N+](=O)[O-])ccc2C1 ZINC000218744329 169208238 /nfs/dbraw/zinc/20/82/38/169208238.db2.gz AERNRMOCLUNWEX-UHFFFAOYSA-N 1 0 220.272 2.363 40 5 BEBBRO c1cc[n+]2cc3c4c(ccc3cc2c1)OCO4 ZINC000001683134 183378774 /nfs/dbraw/zinc/37/87/74/183378774.db2.gz OZXZAJNESMYANL-UHFFFAOYSA-N 1 0 224.239 2.307 40 5 BEBBRO CCC[C@]1([N+]2(C)CCCC2)C[S@@](=O)[C@@H]1CC ZINC000005179348 384107146 /nfs/dbraw/zinc/10/71/46/384107146.db2.gz GNAHNCGQQCEKIG-WWGRRREGSA-N 1 0 244.424 2.307 40 5 BEBBRO C[N+]1(C)CCC[C@](CO)(c2ccccc2)CC1 ZINC000005698958 384127402 /nfs/dbraw/zinc/12/74/02/384127402.db2.gz XSBHQHNCEYYAHA-HNNXBMFYSA-N 1 0 234.363 2.177 40 5 BEBBRO CC[NH+]1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1 ZINC000045886037 132298903 /nfs/dbraw/zinc/29/89/03/132298903.db2.gz IDEAXJNDVQLKFG-UHFFFAOYSA-N 1 0 249.314 2.045 40 5 BEBBRO COc1cc2c(cc1OC)C[N+](C)(C)[C@@H](C)C2 ZINC000002034001 175024357 /nfs/dbraw/zinc/02/43/57/175024357.db2.gz NSELGBXODFVKAI-JTQLQIEISA-N 1 0 236.335 2.225 40 5 BEBBRO CC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1 ZINC000001706937 342710235 /nfs/dbraw/zinc/71/02/35/342710235.db2.gz NLOGEROOBYNEFV-UHFFFAOYSA-O 1 0 237.323 2.300 40 5 BEBBRO O=C(CC[NH+]1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001718682 357171745 /nfs/dbraw/zinc/17/17/45/357171745.db2.gz JQALEHUXWPLHJW-UHFFFAOYSA-N 1 0 248.282 2.263 40 5 BEBBRO [NH3+]CC1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000011848930 181362504 /nfs/dbraw/zinc/36/25/04/181362504.db2.gz HMCJRULISANTGR-UHFFFAOYSA-N 1 0 220.272 2.365 40 5 BEBBRO CCC[C@]1([N+]2(C)CCCC2)C[S@](=O)[C@@H]1CC ZINC000005179350 384106969 /nfs/dbraw/zinc/10/69/69/384106969.db2.gz GNAHNCGQQCEKIG-DVOMOZLQSA-N 1 0 244.424 2.307 40 5 BEBBRO O=[N+]([O-])c1ccc2c(c1)CC[N@H+](C1CC1)C2 ZINC000218744407 386550787 /nfs/dbraw/zinc/55/07/87/386550787.db2.gz MBQBLWKIMZXSKX-UHFFFAOYSA-N 1 0 218.256 2.115 40 5 BEBBRO C[C@H]1Cc2ccc(OCC[N+](C)(C)C)cc2C1=O ZINC000001668185 177389447 /nfs/dbraw/zinc/38/94/47/177389447.db2.gz DXSNTTVDHPTUFI-NSHDSACASA-N 1 0 248.346 2.147 40 5 BEBBRO [NH3+]Cc1cccc2nc3ccccc3nc12 ZINC000085391093 187285466 /nfs/dbraw/zinc/28/54/66/187285466.db2.gz CTZUHYNSCPOOTM-UHFFFAOYSA-N 1 0 209.252 2.242 40 5 BEBBRO NC(=[NH2+])c1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000199559360 181194342 /nfs/dbraw/zinc/19/43/42/181194342.db2.gz LMRITSDVGKXMFR-UHFFFAOYSA-N 1 0 234.042 2.186 40 5 BEBBRO O=Nc1ccc(-[n+]2ccccc2)c([N+](=O)[O-])c1 ZINC000005049091 182879631 /nfs/dbraw/zinc/87/96/31/182879631.db2.gz AZGMLEYREKGVOY-UHFFFAOYSA-N 1 0 230.203 2.269 40 5 BEBBRO C[N+]1([C@H]2CC[C@H]3CC[C@@H]2C3=O)CCCCC1 ZINC000004063593 385135927 /nfs/dbraw/zinc/13/59/27/385135927.db2.gz JDBUIALORGDZRH-AGIUHOORSA-N 1 0 222.352 2.375 40 5 BEBBRO C[N+]1([C@H]2CC[C@H]3CCC[C@@H]2[C@@H]3O)CCCC1 ZINC000004856729 385619186 /nfs/dbraw/zinc/61/91/86/385619186.db2.gz XPLDIPBUNDHFNG-ZOBORPQBSA-N 1 0 224.368 2.166 40 5 BEBBRO C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)C[C@H](C)[N@H+]1C ZINC000091356218 388627481 /nfs/dbraw/zinc/62/74/81/388627481.db2.gz YFPUDXLNZBCCMI-PHIMTYICSA-N 1 0 249.314 2.124 40 5 BEBBRO CCCCO[C@@H]1OC[N+](C)(C)CC1(C)C ZINC000001568631 342703470 /nfs/dbraw/zinc/70/34/70/342703470.db2.gz CGMXUPIKXVRGAJ-LLVKDONJSA-N 1 0 216.345 2.220 40 5 BEBBRO O=[N+]([O-])c1cccc(C[NH2+]Cc2ccncc2)c1 ZINC000057362391 398320338 /nfs/dbraw/zinc/32/03/38/398320338.db2.gz NITHLDVHAZLQDN-UHFFFAOYSA-N 1 0 243.266 2.280 40 5 BEBBRO Cc1cccc(C[N+](C)(C)CCCO)c1C ZINC000001600314 179106720 /nfs/dbraw/zinc/10/67/20/179106720.db2.gz FZADGSZPCHOSFM-UHFFFAOYSA-N 1 0 222.352 2.262 40 5 BEBBRO Cc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C[NH3+] ZINC000039320615 359531451 /nfs/dbraw/zinc/53/14/51/359531451.db2.gz LOLFDGMTIZERSV-UHFFFAOYSA-N 1 0 233.227 2.017 40 5 BEBBRO O[n+]1cnc2ccc3cccc4ccc1c2c34 ZINC000100128211 183318642 /nfs/dbraw/zinc/31/86/42/183318642.db2.gz UDBLUSBMIWBXPP-UHFFFAOYSA-N 1 0 220.231 2.460 40 5 BEBBRO C[C@@H]1Cc2ccc(OCC[N+](C)(C)C)cc2C1=O ZINC000004777916 384080833 /nfs/dbraw/zinc/08/08/33/384080833.db2.gz DXSNTTVDHPTUFI-LLVKDONJSA-N 1 0 248.346 2.147 40 5 BEBBRO C[N+]1([C@@H]2CC[C@H]3CC[C@@H]2C3=O)CCCCC1 ZINC000000490773 384454402 /nfs/dbraw/zinc/45/44/02/384454402.db2.gz JDBUIALORGDZRH-FRRDWIJNSA-N 1 0 222.352 2.375 40 5 BEBBRO C[N+]1(C)CCC(C(=O)c2ccccc2)CC1 ZINC000001585452 397917795 /nfs/dbraw/zinc/91/77/95/397917795.db2.gz YPRIIGAAXIFSTI-UHFFFAOYSA-N 1 0 218.320 2.356 40 5 BEBBRO CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C)CC1 ZINC000045886017 535748705 /nfs/dbraw/zinc/74/87/05/535748705.db2.gz QQOLZRGYTOPHJV-UHFFFAOYSA-N 1 0 249.314 2.045 40 5 BEBBRO CC[NH+](CC)CCc1ccc([N+](=O)[O-])cc1 ZINC000001666535 357076038 /nfs/dbraw/zinc/07/60/38/357076038.db2.gz VCNZJUIRPLTWIQ-UHFFFAOYSA-N 1 0 222.288 2.479 40 5 BEBBRO C[N+]1(C[C@@H](O)c2ccccc2)CCCCC1 ZINC000001668361 383918942 /nfs/dbraw/zinc/91/89/42/383918942.db2.gz IEADNMPFIZOXRF-CQSZACIVSA-N 1 0 220.336 2.351 40 5 BEBBRO COC(=O)c1ccc2c[n+]3ccccc3cc2c1 ZINC000001713651 383928419 /nfs/dbraw/zinc/92/84/19/383928419.db2.gz HZAZKVLBLOYGLG-UHFFFAOYSA-N 1 0 238.266 2.365 40 5 BEBBRO C[N+]1(C)CCc2c3ccccc3[nH]c2C1 ZINC000001871564 383938330 /nfs/dbraw/zinc/93/83/30/383938330.db2.gz QKEYUXZPUGSKTM-UHFFFAOYSA-N 1 0 201.293 2.300 40 5 BEBBRO C[N+]1([C@H]2CC[C@@H]3CC[C@H]2C3=O)CCCCC1 ZINC000135675708 384458921 /nfs/dbraw/zinc/45/89/21/384458921.db2.gz JDBUIALORGDZRH-XQQFMLRXSA-N 1 0 222.352 2.375 40 5 BEBBRO O=[N+]([O-])c1ccccc1N[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000103591293 384779930 /nfs/dbraw/zinc/77/99/30/384779930.db2.gz REXWRVZQFBMWSS-URLYPYJESA-N 1 0 247.298 2.290 40 5 BEBBRO C[N+]1([C@H]2CC[C@@H]3CCC[C@H]2[C@H]3O)CCCC1 ZINC000217546278 385886300 /nfs/dbraw/zinc/88/63/00/385886300.db2.gz XPLDIPBUNDHFNG-CRWXNKLISA-N 1 0 224.368 2.166 40 5 BEBBRO CC(C)[N@@H+]1CCc2cc([N+](=O)[O-])ccc2C1 ZINC000218744488 167029048 /nfs/dbraw/zinc/02/90/48/167029048.db2.gz GZBCTXFHQJTEQV-UHFFFAOYSA-N 1 0 220.272 2.361 40 5 BEBBRO C[C@@H]1C[C@@](O)(c2ccccc2)[C@@H](C)C[N+]1(C)C ZINC000013510658 177388427 /nfs/dbraw/zinc/38/84/27/177388427.db2.gz RDGIXPIEDMFNBB-GUTXKFCHSA-N 1 0 234.363 2.379 40 5 BEBBRO O=[N+]([O-])c1ccccc1NCCC1CC[NH2+]CC1 ZINC000039956447 527402107 /nfs/dbraw/zinc/40/21/07/527402107.db2.gz VZEUZBQUVPSSIM-UHFFFAOYSA-N 1 0 249.314 2.396 40 5 BEBBRO CCC[N+](C)(C)CCOC(=O)c1ccccc1 ZINC000001843139 342712912 /nfs/dbraw/zinc/71/29/12/342712912.db2.gz IDTWVEKOVJIFLB-UHFFFAOYSA-N 1 0 236.335 2.330 40 5 BEBBRO Cc1csc[n+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000001703843 179801000 /nfs/dbraw/zinc/80/10/00/179801000.db2.gz LKCULGHDIKIQLI-UHFFFAOYSA-N 1 0 235.288 2.301 40 5 BEBBRO CSc1sc2cc([N+](=O)[O-])ccc2[n+]1C ZINC000001713671 357172507 /nfs/dbraw/zinc/17/25/07/357172507.db2.gz XTRYHSYUXTZKOS-UHFFFAOYSA-N 1 0 241.317 2.356 40 5 BEBBRO [NH3+]CCNc1cccc2nc3ccccc3nc21 ZINC000085390732 181398650 /nfs/dbraw/zinc/39/86/50/181398650.db2.gz GTFIISMSILKJCZ-UHFFFAOYSA-N 1 0 238.294 2.154 40 5 BEBBRO [NH3+]CCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003708175 181413427 /nfs/dbraw/zinc/41/34/27/181413427.db2.gz UXAMPJMRGARBKW-UHFFFAOYSA-N 1 0 249.295 2.220 40 5 BEBBRO COCC[N+](C)(C)Cc1ccccc1C ZINC000001686782 383923956 /nfs/dbraw/zinc/92/39/56/383923956.db2.gz YHXQBOYBEWZWPB-UHFFFAOYSA-N 1 0 208.325 2.218 40 5 BEBBRO C[N+]1([C@H]2CC[C@@H]3CCC[C@H]2C3=O)CCCC1 ZINC000001323377 383893392 /nfs/dbraw/zinc/89/33/92/383893392.db2.gz BTKLEOOUQVGGOK-XQQFMLRXSA-N 1 0 222.352 2.375 40 5 BEBBRO CCC[C@@]1([N+]2(C)CCCC2)C[S@@](=O)[C@@H]1CC ZINC000005179349 384106344 /nfs/dbraw/zinc/10/63/44/384106344.db2.gz GNAHNCGQQCEKIG-IOASZLSFSA-N 1 0 244.424 2.307 40 5 BEBBRO C[N+]1(c2cccc(C(F)(F)F)c2)CCC(N)=N1 ZINC000000338574 384407284 /nfs/dbraw/zinc/40/72/84/384407284.db2.gz IJIVCPNCBLHZJF-UHFFFAOYSA-N 1 0 244.240 2.318 40 5 BEBBRO C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)C[C@@H](C)[NH+]1C ZINC000091356222 388627251 /nfs/dbraw/zinc/62/72/51/388627251.db2.gz YFPUDXLNZBCCMI-GHMZBOCLSA-N 1 0 249.314 2.124 40 5 BEBBRO Cc1[nH]c2ccc([N+](C)(C)C)cc2c1CCO ZINC000001598646 177512481 /nfs/dbraw/zinc/51/24/81/177512481.db2.gz XVCDCXLZZRRSSU-UHFFFAOYSA-N 1 0 233.335 2.208 40 5 BEBBRO CC[N+](C)(CC)C[C@H](O)c1ccccc1 ZINC000001699465 342709917 /nfs/dbraw/zinc/70/99/17/342709917.db2.gz JPLALEPWKJEDQD-ZDUSSCGKSA-N 1 0 208.325 2.206 40 5 BEBBRO CC[N+](C)(CC)C[C@@H](O)c1ccccc1 ZINC000006424788 342777824 /nfs/dbraw/zinc/77/78/24/342777824.db2.gz JPLALEPWKJEDQD-CYBMUJFWSA-N 1 0 208.325 2.206 40 5 BEBBRO C[N+]12CCCC[C@@H]1[C@H](CCCO)CCC2 ZINC000004610460 346251602 /nfs/dbraw/zinc/25/16/02/346251602.db2.gz MBZRGAYZZWRWKM-WLDKUNSKSA-N 1 0 212.357 2.168 40 5 BEBBRO CC[n+]1c2ccccc2nc2ccc(N)cc21 ZINC000004159280 385142288 /nfs/dbraw/zinc/14/22/88/385142288.db2.gz JHSATZZRYQFFRA-UHFFFAOYSA-O 1 0 224.287 2.278 40 5 BEBBRO CSCCC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000001576403 386945926 /nfs/dbraw/zinc/94/59/26/386945926.db2.gz KFVZNVSNFIJBPR-UHFFFAOYSA-N 1 0 240.328 2.438 40 5 BEBBRO CN(C)C(=S)Oc1ccc([N+](C)(C)C)cc1 ZINC000005064815 172393784 /nfs/dbraw/zinc/39/37/84/172393784.db2.gz SGBKDLIKZTYZJB-UHFFFAOYSA-N 1 0 239.364 2.109 40 5 BEBBRO COc1cc2c(cc1OC)C[N+](C)(C)[C@H](C)C2 ZINC000001665755 175024120 /nfs/dbraw/zinc/02/41/20/175024120.db2.gz NSELGBXODFVKAI-SNVBAGLBSA-N 1 0 236.335 2.225 40 5 BEBBRO NC(=[NH2+])c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000199551575 526819708 /nfs/dbraw/zinc/81/97/08/526819708.db2.gz LSNWPFHPHFOWMH-UHFFFAOYSA-N 1 0 234.042 2.186 40 5 BEBBRO O=[N+]([O-])c1cccc2cc3cccc[n+]3cc21 ZINC000001713661 342710649 /nfs/dbraw/zinc/71/06/49/342710649.db2.gz HLTJKAIEOGCOSB-UHFFFAOYSA-N 1 0 225.227 2.487 40 5 BEBBRO Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C[NH+](C)C ZINC000001719414 357171668 /nfs/dbraw/zinc/17/16/68/357171668.db2.gz KFJWUQVRJLJPGL-UHFFFAOYSA-N 1 0 233.271 2.446 40 5 BEBBRO O=[N+]([O-])c1cc(C(F)(F)F)cc2c1CC[NH2+]C2 ZINC000030678444 371958373 /nfs/dbraw/zinc/95/83/73/371958373.db2.gz ZJIALSASTQNZBG-UHFFFAOYSA-N 1 0 246.188 2.259 40 5 BEBBRO C[N+]1(CCC2CCCCC2)CCOCC1 ZINC000001665290 383918731 /nfs/dbraw/zinc/91/87/31/383918731.db2.gz WAEGPUDSQIZMEJ-UHFFFAOYSA-N 1 0 212.357 2.434 40 5 BEBBRO C[N+]1(C)[C@H]2COC[C@@H]1C=C(c1ccccc1)C2 ZINC000001711490 383929178 /nfs/dbraw/zinc/92/91/78/383929178.db2.gz QRSJXOCIDOERRB-LSDHHAIUSA-N 1 0 230.331 2.318 40 5 BEBBRO [NH3+]CCOc1ccc2nc3ccccc3nc2c1 ZINC000085390727 385156162 /nfs/dbraw/zinc/15/61/62/385156162.db2.gz VJQXYRIOGVUJTN-UHFFFAOYSA-N 1 0 239.278 2.121 40 5 BEBBRO [NH3+]Cc1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000169801718 387868455 /nfs/dbraw/zinc/86/84/55/387868455.db2.gz FECRIFGARHDPAX-UHFFFAOYSA-N 1 0 220.150 2.072 40 5 BEBBRO C[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2C3=O)CCCC1 ZINC000000488971 388577191 /nfs/dbraw/zinc/57/71/91/388577191.db2.gz BTKLEOOUQVGGOK-FRRDWIJNSA-N 1 0 222.352 2.375 40 5 BEBBRO COc1ccc([N+](=O)[O-])cc1C[N@H+](C)C(C)C ZINC000001555706 175200837 /nfs/dbraw/zinc/20/08/37/175200837.db2.gz LKNICEWFRVOXCZ-UHFFFAOYSA-N 1 0 238.287 2.444 40 5 BEBBRO C[C@H]1C[N+](C)(C)[C@@H](C)C[C@@]1(O)c1ccccc1 ZINC000000493121 177388131 /nfs/dbraw/zinc/38/81/31/177388131.db2.gz RDGIXPIEDMFNBB-YDHLFZDLSA-N 1 0 234.363 2.379 40 5 BEBBRO Cc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000347896 178308371 /nfs/dbraw/zinc/30/83/71/178308371.db2.gz CLRMRWORHCRNLO-UHFFFAOYSA-N 1 0 229.259 2.239 40 5 BEBBRO S=C1NN=C(c2ccncc2)[N+]12CCCCC2 ZINC000013537050 188106089 /nfs/dbraw/zinc/10/60/89/188106089.db2.gz MHWYCMBDUDEVRO-UHFFFAOYSA-O 1 0 247.347 2.043 40 5 BEBBRO C[N+]12CCCC[C@H]1[C@H](CCCO)CCC2 ZINC000002606135 188515322 /nfs/dbraw/zinc/51/53/22/188515322.db2.gz MBZRGAYZZWRWKM-RFHHWMCGSA-N 1 0 212.357 2.168 40 5 BEBBRO [NH3+]CCOc1cccc2nc3ccccc3nc21 ZINC000085392270 181399955 /nfs/dbraw/zinc/39/99/55/181399955.db2.gz WFXDZOOKBOCVOF-UHFFFAOYSA-N 1 0 239.278 2.121 40 5 BEBBRO OC12CCC[N+]1(Cc1ccccc1)CCC2 ZINC000001662187 183024999 /nfs/dbraw/zinc/02/49/99/183024999.db2.gz IJITUHQNLCPQIP-UHFFFAOYSA-N 1 0 218.320 2.280 40 5 BEBBRO COC(=O)c1cccc2cc3cccc[n+]3cc21 ZINC000001713663 383928709 /nfs/dbraw/zinc/92/87/09/383928709.db2.gz GYCMSHXWLPADGZ-UHFFFAOYSA-N 1 0 238.266 2.365 40 5 BEBBRO CCC[C@@]1([N+]2(C)CCCC2)C[S@](=O)[C@@H]1CC ZINC000005179352 384106652 /nfs/dbraw/zinc/10/66/52/384106652.db2.gz GNAHNCGQQCEKIG-XJKCOSOUSA-N 1 0 244.424 2.307 40 5 BEBBRO CC1(C)CC([N+](C)(C)C)CC(C)(C)N1O ZINC000100252823 384628008 /nfs/dbraw/zinc/62/80/08/384628008.db2.gz GGKNTGJPGZQNID-UHFFFAOYSA-N 1 0 214.353 2.060 40 5 BEBBRO CCC(=O)NCCCC[C@H]1CCCC[N+]1(C)C ZINC000004748015 168228297 /nfs/dbraw/zinc/22/82/97/168228297.db2.gz SVXMMCMDUYTGFU-ZDUSSCGKSA-O 1 0 241.399 2.312 40 5 BEBBRO C[N@+]12CCCC[C@@H]1[C@H](CCCO)CCC2 ZINC000245231895 525358472 /nfs/dbraw/zinc/35/84/72/525358472.db2.gz MBZRGAYZZWRWKM-BFHYXJOUSA-N 1 0 212.357 2.168 40 5 BEBBRO Cc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000000347898 344709353 /nfs/dbraw/zinc/70/93/53/344709353.db2.gz HDLJETGGLSFOOE-UHFFFAOYSA-N 1 0 229.259 2.239 40 5 BEBBRO CC[N+](C)(C)Cc1cc(C(C)=O)ccc1OC ZINC000000348691 345431414 /nfs/dbraw/zinc/43/14/14/345431414.db2.gz SGDPBRDEVPDNEW-UHFFFAOYSA-N 1 0 236.335 2.494 40 5 BEBBRO Cc1scc[n+]1Cc1ccccc1[N+](=O)[O-] ZINC000001703847 357165200 /nfs/dbraw/zinc/16/52/00/357165200.db2.gz RGVLBGDEQVAKAH-UHFFFAOYSA-N 1 0 235.288 2.301 40 5 BEBBRO [NH3+]CCCCOc1ccc([N+](=O)[O-])cc1Cl ZINC000001722935 181378136 /nfs/dbraw/zinc/37/81/36/181378136.db2.gz RQVJTJGSOHZXMV-UHFFFAOYSA-N 1 0 244.678 2.366 40 5 BEBBRO CC(C)(O)c1ccc(C[N+](C)(C)C)cc1 ZINC000001662347 383917175 /nfs/dbraw/zinc/91/71/75/383917175.db2.gz CBLJXIVOVBGINC-UHFFFAOYSA-N 1 0 208.325 2.120 40 5 BEBBRO CCN1CC[N+](C)(CC)Cc2ccccc21 ZINC000001566291 170023481 /nfs/dbraw/zinc/02/34/81/170023481.db2.gz VDJORYMTZYKGRO-UHFFFAOYSA-N 1 0 219.352 2.493 40 5 BEBBRO COc1cc(C)c(C[N+](C)(C)C)c(OC)c1 ZINC000001664065 174958793 /nfs/dbraw/zinc/95/87/93/174958793.db2.gz UBNRPJJQNGJXMV-UHFFFAOYSA-N 1 0 224.324 2.218 40 5 BEBBRO COc1ccc2[nH]c(C[N+](C)(C)C)cc2c1 ZINC000001583569 175202101 /nfs/dbraw/zinc/20/21/01/175202101.db2.gz FAURAULBLFYMHP-UHFFFAOYSA-N 1 0 219.308 2.383 40 5 BEBBRO CC(=O)OCC1(C[N+](C)(C)C)CCCCC1 ZINC000005064910 342757414 /nfs/dbraw/zinc/75/74/14/342757414.db2.gz WUMAYYLYKPXJRD-UHFFFAOYSA-N 1 0 228.356 2.206 40 5 BEBBRO O=[N+]([O-])c1ccccc1NCC1CC[NH2+]CC1 ZINC000044509167 345097664 /nfs/dbraw/zinc/09/76/64/345097664.db2.gz ITELMSSLVQKCSZ-UHFFFAOYSA-N 1 0 235.287 2.006 40 5 BEBBRO C#[N+]c1cc(OC)c([N+](=O)[O-])cc1OC ZINC000095851710 183317394 /nfs/dbraw/zinc/31/73/94/183317394.db2.gz OWSDYZPGAWTVIH-UHFFFAOYSA-N 1 0 208.173 2.163 40 5 BEBBRO C[N+]1(C[C@H](O)c2ccccc2)CCCCC1 ZINC000006519737 384154913 /nfs/dbraw/zinc/15/49/13/384154913.db2.gz IEADNMPFIZOXRF-AWEZNQCLSA-N 1 0 220.336 2.351 40 5 BEBBRO CNc1ccc2nc3ccccc3[n+](C)c2c1 ZINC000003897506 385555367 /nfs/dbraw/zinc/55/53/67/385555367.db2.gz TYWBPEJQINSBBI-UHFFFAOYSA-O 1 0 224.287 2.254 40 5 BEBBRO C[N+]1(Cc2ccccc2)[C@@H]2CC[C@H]1CC(O)C2 ZINC000012403008 177488722 /nfs/dbraw/zinc/48/87/22/177488722.db2.gz BSGSJFKWCAYJRL-PJPHBNEVSA-N 1 0 232.347 2.319 40 5 BEBBRO O=[N+]([O-])c1ccc(C[NH2+]Cc2cccnc2)cc1 ZINC000057362376 398320469 /nfs/dbraw/zinc/32/04/69/398320469.db2.gz WMDDJXADTDUZJA-UHFFFAOYSA-N 1 0 243.266 2.280 40 5 BEBBRO O=[N+]([O-])c1ccc2c[n+]3ccccc3cc2c1 ZINC000001713650 182942319 /nfs/dbraw/zinc/94/23/19/182942319.db2.gz LYPAZUNNGCMJGX-UHFFFAOYSA-N 1 0 225.227 2.487 40 5 BEBBRO C[N+]1(C)CCC[C@@](CO)(c2ccccc2)CC1 ZINC000001593299 383908712 /nfs/dbraw/zinc/90/87/12/383908712.db2.gz XSBHQHNCEYYAHA-OAHLLOKOSA-N 1 0 234.363 2.177 40 5 BEBBRO CC(C)(O)Cc1ccccc1C[N+](C)(C)C ZINC000001713502 383927316 /nfs/dbraw/zinc/92/73/16/383927316.db2.gz ZGQTXEHMWHOQAJ-UHFFFAOYSA-N 1 0 222.352 2.206 40 5 BEBBRO C[N+]1(C)[C@@H]2C=C(c3ccccc3)C[C@H]1COC2 ZINC000001711491 383928540 /nfs/dbraw/zinc/92/85/40/383928540.db2.gz QRSJXOCIDOERRB-CABCVRRESA-N 1 0 230.331 2.318 40 5 BEBBRO C[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2[C@@H]3O)CCCC1 ZINC000000253009 384660033 /nfs/dbraw/zinc/66/00/33/384660033.db2.gz XPLDIPBUNDHFNG-XJFOESAGSA-N 1 0 224.368 2.166 40 5 BEBBRO C[N+]1([C@H]2CC[C@H]3CCC[C@@H]2C3=O)CCCC1 ZINC000004044618 388574483 /nfs/dbraw/zinc/57/44/83/388574483.db2.gz BTKLEOOUQVGGOK-AGIUHOORSA-N 1 0 222.352 2.375 40 5 BEBBRO C[N+]12CCCC[C@H]1[C@@H](CCCO)CCC2 ZINC000003208308 388577482 /nfs/dbraw/zinc/57/74/82/388577482.db2.gz MBZRGAYZZWRWKM-AMIUJLCOSA-N 1 0 212.357 2.168 40 5 BEBBRO