smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](C)(C)Cc1ccccc1Br ZINC000000001041 342669306 /nfs/dbraw/zinc/66/93/06/342669306.db2.gz AAQOQKQBGPPFNS-UHFFFAOYSA-N 1 0 243.168 3.045 50 5 world BGBARO CCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)CC1CC1 ZINC000000042931 169176131 /nfs/dbraw/zinc/17/61/31/169176131.db2.gz YQPLVTNWKXWQQU-UHFFFAOYSA-N 1 0 248.326 3.217 50 5 BGBARO CCSc1ccc(C[N+](C)(C)C)s1 ZINC000000048037 170654290 /nfs/dbraw/zinc/65/42/90/170654290.db2.gz ALUOASGQSDIGDA-UHFFFAOYSA-N 1 0 216.395 3.066 50 5 BGBARO C[N+](C)(C)c1ccc(C(=O)c2ccccc2)cc1 ZINC000000083900 177486286 /nfs/dbraw/zinc/48/62/86/177486286.db2.gz LZKFNXOIVCWQNU-UHFFFAOYSA-N 1 0 240.326 3.114 50 5 BGBARO CCC[N@@H+](Cc1cccc([N+](=O)[O-])c1)CC1CC1 ZINC000000183380 169178075 /nfs/dbraw/zinc/17/80/75/169178075.db2.gz PMQUXAXPFASEMA-UHFFFAOYSA-N 1 0 248.326 3.217 50 5 BGBARO C[C@H]1CCCC[C@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000000183577 177088433 /nfs/dbraw/zinc/08/84/33/177088433.db2.gz MSZLTIUJRMFEAU-SMDDNHRTSA-N 1 0 248.326 3.263 50 5 BGBARO C[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000000183580 176088634 /nfs/dbraw/zinc/08/86/34/176088634.db2.gz MSZLTIUJRMFEAU-BXUZGUMPSA-N 1 0 248.326 3.263 50 5 BGBARO C[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000000183581 177083547 /nfs/dbraw/zinc/08/35/47/177083547.db2.gz MSZLTIUJRMFEAU-FZMZJTMJSA-N 1 0 248.326 3.263 50 5 BGBARO C[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000000183582 176080977 /nfs/dbraw/zinc/08/09/77/176080977.db2.gz MSZLTIUJRMFEAU-RISCZKNCSA-N 1 0 248.326 3.263 50 5 BGBARO C[N+]1(CCn2ccc3ccccc32)CCCCC1 ZINC000000204373 383841168 /nfs/dbraw/zinc/84/11/68/383841168.db2.gz XZRVMGPNLFPJIR-UHFFFAOYSA-N 1 0 243.374 3.272 50 5 BGBARO O=[N+]([O-])c1ccc(C[NH+]2CCCCCCC2)cc1 ZINC000000207030 344631952 /nfs/dbraw/zinc/63/19/52/344631952.db2.gz SUQORWOCQSCFRE-UHFFFAOYSA-N 1 0 248.326 3.361 50 5 BGBARO C[N@H+](Cc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000000215736 172856243 /nfs/dbraw/zinc/85/62/43/172856243.db2.gz IGFWXWRWGQBYBT-UHFFFAOYSA-N 1 0 248.326 3.359 50 5 BGBARO CCC[N@@H+](Cc1ccccc1[N+](=O)[O-])CC1CC1 ZINC000000219374 169179786 /nfs/dbraw/zinc/17/97/86/169179786.db2.gz SDCSQPDZHOACJX-UHFFFAOYSA-N 1 0 248.326 3.217 50 5 BGBARO O=[N+]([O-])c1ccc(C[NH+]2CCCCCC2)s1 ZINC000000236872 182928596 /nfs/dbraw/zinc/92/85/96/182928596.db2.gz JCPJQXBRBFULNH-UHFFFAOYSA-N 1 0 240.328 3.032 50 5 BGBARO O=[N+]([O-])c1ccccc1C[NH+]1CCCCCCC1 ZINC000000239891 587545308 /nfs/dbraw/zinc/54/53/08/587545308.db2.gz MFSVCVJSDJGWTC-UHFFFAOYSA-N 1 0 248.326 3.361 50 5 BGBARO COc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C ZINC000000289765 175217560 /nfs/dbraw/zinc/21/75/60/175217560.db2.gz TYXFHPUNCQHTBF-UHFFFAOYSA-N 1 0 232.347 3.458 50 5 BGBARO O=[N+]([O-])c1ccccc1C[NH2+]C1CCCCCC1 ZINC000000292652 344676728 /nfs/dbraw/zinc/67/67/28/344676728.db2.gz ZDTUMDFAPMJSSH-UHFFFAOYSA-N 1 0 248.326 3.407 50 5 BGBARO O=[N+]([O-])c1cccc(C[NH2+]C2CCCCC2)c1 ZINC000000293191 342682326 /nfs/dbraw/zinc/68/23/26/342682326.db2.gz ATQVNKQVUGCPIF-UHFFFAOYSA-N 1 0 234.299 3.017 50 5 BGBARO O=[N+]([O-])c1ccc(C[NH2+]C2CCCCCC2)cc1 ZINC000000294761 182931012 /nfs/dbraw/zinc/93/10/12/182931012.db2.gz JIFJLALKYPETLR-UHFFFAOYSA-N 1 0 248.326 3.407 50 5 BGBARO O=[N+]([O-])c1ccc(C[NH2+]C2CCCCC2)cc1 ZINC000000326405 344695637 /nfs/dbraw/zinc/69/56/37/344695637.db2.gz GJAOBNFUBCBDCZ-UHFFFAOYSA-N 1 0 234.299 3.017 50 5 BGBARO C[N+]1(Cc2c[nH]c3ccccc23)CCCCC1 ZINC000000409718 387220156 /nfs/dbraw/zinc/22/01/56/387220156.db2.gz ZFRNHNBQOHJINC-UHFFFAOYSA-N 1 0 229.347 3.298 50 5 BGBARO CC[N+]1(CC)Cc2cccc(Cl)c2C1 ZINC000000494895 346877817 /nfs/dbraw/zinc/87/78/17/346877817.db2.gz QIZYGRSMLFOTTB-UHFFFAOYSA-N 1 0 210.728 3.210 50 5 BGBARO Cc1cc(C)c2c(ccc3cccc[n+]32)c1 ZINC000000967305 383886176 /nfs/dbraw/zinc/88/61/76/383886176.db2.gz XSOWBIFZHQDSMT-UHFFFAOYSA-N 1 0 208.284 3.195 50 5 BGBARO C[N+]1(C2CCCCC2)Cc2ccccc2C1 ZINC000001025940 383886457 /nfs/dbraw/zinc/88/64/57/383886457.db2.gz ROYXTWGZVNFOEZ-UHFFFAOYSA-N 1 0 216.348 3.480 50 5 BGBARO CC1=CC(C)(C)[N+](C)(C)c2ccccc21 ZINC000001082437 168093344 /nfs/dbraw/zinc/09/33/44/168093344.db2.gz WNCZKXMAYPERCD-UHFFFAOYSA-N 1 0 202.321 3.449 50 5 BGBARO C[N+]1(Cc2ccccc2)Cc2ccccc2C1 ZINC000001241366 386015698 /nfs/dbraw/zinc/01/56/98/386015698.db2.gz BVZWGGWEZKNJLH-UHFFFAOYSA-N 1 0 224.327 3.347 50 5 BGBARO Cc1ccc2cc3c(cc2c1)C[N+](C)(C)C3 ZINC000001254691 178970380 /nfs/dbraw/zinc/97/03/80/178970380.db2.gz FCHDKEQQTMPENK-UHFFFAOYSA-N 1 0 212.316 3.238 50 5 BGBARO c1ccc2cc3c(cc2c1)C[N+]1(CCCC1)C3 ZINC000001260359 183458395 /nfs/dbraw/zinc/45/83/95/183458395.db2.gz REHMDWOLPXWPAT-UHFFFAOYSA-N 1 0 224.327 3.464 50 5 BGBARO C[N+](C)(Cc1ccccc1)Cc1ccccc1 ZINC000001555277 386236827 /nfs/dbraw/zinc/23/68/27/386236827.db2.gz LNIYNESXCOYFPW-UHFFFAOYSA-N 1 0 226.343 3.463 50 5 BGBARO C[N+](C)(Cc1ccccc1)c1ccccc1 ZINC000001706221 383925924 /nfs/dbraw/zinc/92/59/24/383925924.db2.gz FFZVILRAPIUNAA-UHFFFAOYSA-N 1 0 212.316 3.454 50 5 BGBARO C[N+]1(c2ccccc2)Cc2ccccc2C1 ZINC000002018266 383944440 /nfs/dbraw/zinc/94/44/40/383944440.db2.gz VIUXVDUNESHMCU-UHFFFAOYSA-N 1 0 210.300 3.338 50 5 BGBARO C[N+]1(Cc2ccc(Cl)cc2)CCCCC1 ZINC000002027502 177488324 /nfs/dbraw/zinc/48/83/24/177488324.db2.gz VXUGUJOZQYPLLJ-UHFFFAOYSA-N 1 0 224.755 3.471 50 5 BGBARO c1ccc2c(c1)C[N+]1(C2)Cc2ccccc2C1 ZINC000002508287 384162790 /nfs/dbraw/zinc/16/27/90/384162790.db2.gz UQQHCDGBSWYBLV-UHFFFAOYSA-N 1 0 222.311 3.231 50 5 BGBARO C[N+](C)(C)CCC(=O)c1ccc2ccccc2c1 ZINC000002557953 383974069 /nfs/dbraw/zinc/97/40/69/383974069.db2.gz JOVXNHIPEIWDDU-UHFFFAOYSA-N 1 0 242.342 3.119 50 5 in-vitro BGBARO O=[N+]([O-])c1ccc(CC[NH2+]C2CCCCC2)cc1 ZINC000002746020 371646367 /nfs/dbraw/zinc/64/63/67/371646367.db2.gz PQZWWEGKFMAJDD-UHFFFAOYSA-N 1 0 248.326 3.060 50 5 BGBARO O=[N+]([O-])c1cccc(C[NH+]2CCCCCCC2)c1 ZINC000002811111 371666162 /nfs/dbraw/zinc/66/61/62/371666162.db2.gz HOQXKUASAYMXCB-UHFFFAOYSA-N 1 0 248.326 3.361 50 5 BGBARO Cc1ccc2ccccc2c1C[N+](C)(C)C ZINC000003123870 346556828 /nfs/dbraw/zinc/55/68/28/346556828.db2.gz WMBZBVZYOFUOCA-UHFFFAOYSA-N 1 0 214.332 3.354 50 5 BGBARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC[N+](C)(C)C ZINC000003644931 385548595 /nfs/dbraw/zinc/54/85/95/385548595.db2.gz XLHNIVJJGBTURC-RBSFLKMASA-N 1 0 242.427 3.170 50 5 BGBARO Cn1c2ccccc2c2cc3ccccc3[n+](C)c21 ZINC000003845601 180627370 /nfs/dbraw/zinc/62/73/70/180627370.db2.gz FXELNBSRNHUCQO-UHFFFAOYSA-N 1 0 247.321 3.309 50 5 BGBARO Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N ZINC000003874004 178296276 /nfs/dbraw/zinc/29/62/76/178296276.db2.gz HGHJYCKSBMCGRK-UHFFFAOYSA-N 1 0 237.306 3.169 50 5 in-vitro BGBARO Cc1cc2cc3cc(N)c(C)cc3[nH+]c2cc1N ZINC000004004217 178303197 /nfs/dbraw/zinc/30/31/97/178303197.db2.gz BEGWQFTWOQOSIX-UHFFFAOYSA-N 1 0 237.306 3.169 50 5 BGBARO C[N+](C)(C)CCOc1cc(Cl)cc(Cl)c1 ZINC000004110286 386214826 /nfs/dbraw/zinc/21/48/26/386214826.db2.gz CNHCFDDYRQMFQV-UHFFFAOYSA-N 1 0 249.161 3.078 50 5 BGBARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC[N+](C)(C)C ZINC000004223064 188102235 /nfs/dbraw/zinc/10/22/35/188102235.db2.gz XLHNIVJJGBTURC-QLFBSQMISA-N 1 0 242.427 3.170 50 5 BGBARO C[NH+]=c1ccc2nc3ccc(N)cc3sc-2c1 ZINC000004366939 487503911 /nfs/dbraw/zinc/50/39/11/487503911.db2.gz ZXJNPFSPKGRFRO-UHFFFAOYSA-N 1 0 242.327 3.355 50 5 in-vitro BGBARO CC[N+](C)(CC)C12CC3CC(CC(C3)C1)C2 ZINC000004530180 360471881 /nfs/dbraw/zinc/47/18/81/360471881.db2.gz WLUOSPWKVIDZBU-UHFFFAOYSA-N 1 0 222.396 3.442 50 5 BGBARO O=[N+]([O-])c1ccccc1C[NH2+]C1CCCCC1 ZINC000004685560 343955311 /nfs/dbraw/zinc/95/53/11/343955311.db2.gz CAIAXUOSOILHKG-UHFFFAOYSA-N 1 0 234.299 3.017 50 5 BGBARO C[C@@H](C12CC3CC(CC(C3)C1)C2)[N+](C)(C)C ZINC000004762700 175632245 /nfs/dbraw/zinc/63/22/45/175632245.db2.gz ZMEWKKPUMKQBRG-DYQPHDICSA-N 1 0 222.396 3.298 50 5 BGBARO C[C@H](C12CC3CC(CC(C3)C1)C2)[N+](C)(C)C ZINC000004762702 346607597 /nfs/dbraw/zinc/60/75/97/346607597.db2.gz ZMEWKKPUMKQBRG-SHIHICALSA-N 1 0 222.396 3.298 50 5 BGBARO C[C@@H]1CCCC[C@@H]1[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000004891693 176081140 /nfs/dbraw/zinc/08/11/40/176081140.db2.gz KRAUCKDHEBBZGX-RISCZKNCSA-N 1 0 248.326 3.263 50 5 BGBARO C[C@H]1CCCC[C@@H]1[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000004891695 177083476 /nfs/dbraw/zinc/08/34/76/177083476.db2.gz KRAUCKDHEBBZGX-FZMZJTMJSA-N 1 0 248.326 3.263 50 5 BGBARO C[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000004891696 176088613 /nfs/dbraw/zinc/08/86/13/176088613.db2.gz KRAUCKDHEBBZGX-BXUZGUMPSA-N 1 0 248.326 3.263 50 5 BGBARO C[C@H]1CCCC[C@H]1[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000004891700 177088743 /nfs/dbraw/zinc/08/87/43/177088743.db2.gz KRAUCKDHEBBZGX-SMDDNHRTSA-N 1 0 248.326 3.263 50 5 BGBARO O=[N+]([O-])c1cccc(C[NH2+]C2CCCCCC2)c1 ZINC000004891851 182944342 /nfs/dbraw/zinc/94/43/42/182944342.db2.gz MNFNIGCTFAIZQF-UHFFFAOYSA-N 1 0 248.326 3.407 50 5 BGBARO C[N@H+](Cc1cccc([N+](=O)[O-])c1)C1CCCCC1 ZINC000004987075 384341364 /nfs/dbraw/zinc/34/13/64/384341364.db2.gz NFRYQFGJLZEJLT-UHFFFAOYSA-N 1 0 248.326 3.359 50 5 BGBARO CC[C@@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988695 344882985 /nfs/dbraw/zinc/88/29/85/344882985.db2.gz LXNRSMAZSSVNGS-CYBMUJFWSA-N 1 0 248.326 3.359 50 5 BGBARO CC[C@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988698 344882822 /nfs/dbraw/zinc/88/28/22/344882822.db2.gz LXNRSMAZSSVNGS-ZDUSSCGKSA-N 1 0 248.326 3.359 50 5 BGBARO O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCCCC1 ZINC000004988997 344883026 /nfs/dbraw/zinc/88/30/26/344883026.db2.gz FDNXSQGWMSLYCN-SOFGYWHQSA-N 1 0 246.310 3.094 50 5 BGBARO CC[n+]1c2ccccc2cc2ccccc21 ZINC000007159395 187758452 /nfs/dbraw/zinc/75/84/52/187758452.db2.gz VOUZYHUSMCJPJG-UHFFFAOYSA-N 1 0 208.284 3.300 50 5 BGBARO CCCCCC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000007261043 361574036 /nfs/dbraw/zinc/57/40/36/361574036.db2.gz UUIVJSVFZNRYDN-UHFFFAOYSA-N 1 0 236.315 3.265 50 5 BGBARO CCCCCC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000007261072 361574123 /nfs/dbraw/zinc/57/41/23/361574123.db2.gz QYRKWDAVHFJKBV-UHFFFAOYSA-N 1 0 236.315 3.265 50 5 BGBARO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC[N+](C)(C)C ZINC000013138947 371013577 /nfs/dbraw/zinc/01/35/77/371013577.db2.gz XLHNIVJJGBTURC-ILXRZTDVSA-N 1 0 242.427 3.170 50 5 BGBARO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC[N+](C)(C)C ZINC000013138950 371013482 /nfs/dbraw/zinc/01/34/82/371013482.db2.gz XLHNIVJJGBTURC-KFWWJZLASA-N 1 0 242.427 3.170 50 5 BGBARO COc1ccccc1C[N+](C)(C)c1ccccc1 ZINC000016248940 175333867 /nfs/dbraw/zinc/33/38/67/175333867.db2.gz RPWNJAYHFVKPEZ-UHFFFAOYSA-N 1 0 242.342 3.462 50 5 BGBARO C[N@H+](Cc1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000023281572 384298604 /nfs/dbraw/zinc/29/86/04/384298604.db2.gz GDRZPWMSPDDHEA-UHFFFAOYSA-N 1 0 248.326 3.359 50 5 BGBARO CCCC[N@H+](C)C/C=C/c1ccccc1[N+](=O)[O-] ZINC000023282051 520398260 /nfs/dbraw/zinc/39/82/60/520398260.db2.gz JLTXPXYGFAVORF-VQHVLOKHSA-N 1 0 248.326 3.340 50 5 BGBARO C[C@H]1c2ccccc2[C@H]([N+](C)(C)C)[C@H]1C ZINC000032105331 487963688 /nfs/dbraw/zinc/96/36/88/487963688.db2.gz HBXSJIRCDDJRTD-UHIISALHSA-N 1 0 204.337 3.187 50 5 BGBARO C[C@H]1c2ccccc2[C@@H]([N+](C)(C)C)[C@H]1C ZINC000032105334 487963712 /nfs/dbraw/zinc/96/37/12/487963712.db2.gz HBXSJIRCDDJRTD-SUNKGSAMSA-N 1 0 204.337 3.187 50 5 BGBARO C[N+]1(C)CC=C(c2c[nH]c3ccccc23)CC1 ZINC000045796118 384410056 /nfs/dbraw/zinc/41/00/56/384410056.db2.gz YSOMHERCULYDLT-UHFFFAOYSA-N 1 0 227.331 3.031 50 5 BGBARO Cc1cc[n+](C)c2ccc3ccccc3c12 ZINC000075402887 178308909 /nfs/dbraw/zinc/30/89/09/178308909.db2.gz WJDACFAXVKEKQJ-UHFFFAOYSA-N 1 0 208.284 3.126 50 5 BGBARO CCCC[NH2+]Cc1c(Cl)cccc1[N+](=O)[O-] ZINC000082582704 384442257 /nfs/dbraw/zinc/44/22/57/384442257.db2.gz UOMPNSWPQHDQFG-UHFFFAOYSA-N 1 0 242.706 3.138 50 5 BGBARO CC[NH+](CC)Cc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000131028428 388713346 /nfs/dbraw/zinc/71/33/46/388713346.db2.gz QTXXTMIVQAXQLU-UHFFFAOYSA-N 1 0 242.706 3.090 50 5 BGBARO C[N+](C)(C)Cc1ccccc1C[Si](C)(C)C ZINC000196050301 490111128 /nfs/dbraw/zinc/11/11/28/490111128.db2.gz AYAVTMQPKPOERC-UHFFFAOYSA-N 1 0 236.455 3.313 50 5 BGBARO CCCC[N@+]1(C)C[C@H]2CC=C(Cl)C[C@@H]2C1 ZINC000239338765 521255771 /nfs/dbraw/zinc/25/57/71/521255771.db2.gz LEPNHGPYAZHNQP-LALPHHSUSA-N 1 0 228.787 3.396 50 5 BGBARO CCCC[N@+]1(C)C[C@@H]2CC=C(Cl)C[C@H]2C1 ZINC000239338766 521254675 /nfs/dbraw/zinc/25/46/75/521254675.db2.gz LEPNHGPYAZHNQP-SLEUVZQESA-N 1 0 228.787 3.396 50 5 BGBARO CCCC[N@@+]1(C)C[C@@H]2CC(Cl)=CC[C@@H]2C1 ZINC000239338767 521255828 /nfs/dbraw/zinc/25/58/28/521255828.db2.gz LEPNHGPYAZHNQP-TYNCELHUSA-N 1 0 228.787 3.396 50 5 BGBARO CCCC[N@+]1(C)C[C@@H]2CC=C(Cl)C[C@@H]2C1 ZINC000239338768 521256102 /nfs/dbraw/zinc/25/61/02/521256102.db2.gz LEPNHGPYAZHNQP-YWPYICTPSA-N 1 0 228.787 3.396 50 5 BGBARO C[C@]12CCCC[N@@+]1(C)CCC1=C2CCC1 ZINC000245231475 525343772 /nfs/dbraw/zinc/34/37/72/525343772.db2.gz DJNDPFGUGUOKJI-CABCVRRESA-N 1 0 206.353 3.260 50 5 BGBARO C[C@]12CCCC[N@+]1(C)CCC1=C2CCC1 ZINC000245231477 525344384 /nfs/dbraw/zinc/34/43/84/525344384.db2.gz DJNDPFGUGUOKJI-HUUCEWRRSA-N 1 0 206.353 3.260 50 5 BGBARO C[N+]1(C)[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 ZINC000825093268 717191923 /nfs/dbraw/zinc/19/19/23/717191923.db2.gz FABBMRJGNSLFHH-AAVRWANBSA-N 1 0 208.369 3.194 50 5 BGBARO C[N+]1(C)[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@@H]21 ZINC000825093276 717192032 /nfs/dbraw/zinc/19/20/32/717192032.db2.gz FABBMRJGNSLFHH-KPWCQOOUSA-N 1 0 208.369 3.194 50 5 BGBARO C[N+]1(C)[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 ZINC000825093278 717191738 /nfs/dbraw/zinc/19/17/38/717191738.db2.gz FABBMRJGNSLFHH-SYQHCUMBSA-N 1 0 208.369 3.194 50 5 BGBARO C[N+]1(C)[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21 ZINC000825093280 717191637 /nfs/dbraw/zinc/19/16/37/717191637.db2.gz FABBMRJGNSLFHH-XJFOESAGSA-N 1 0 208.369 3.194 50 5 BGBARO