smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H](c1ccccc1)[C@H](C(=O)OC)[NH+](C)C ZINC000028628883 187665530 /nfs/dbraw/zinc/66/55/30/187665530.db2.gz LMNXDEKLWOEQHI-CHWSQXEVSA-N 1 1 233.311 2.059 40 30 BEEBMO CCCCCCCC[N@@H+](C)CCOCCO ZINC000100070003 384614453 /nfs/dbraw/zinc/61/44/53/384614453.db2.gz FHFYIUOWZWFNEA-UHFFFAOYSA-N 1 1 231.380 2.288 40 30 BEEBMO O/N=C1/CCC[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000100986892 384662383 /nfs/dbraw/zinc/66/23/83/384662383.db2.gz ZLJJKRYIVGXILX-JNINTMOKSA-N 1 1 230.311 2.427 40 30 BEEBMO C=CC[N@@H+]1CC[C@H]2[C@@H]1CCN2c1cccc(C)n1 ZINC000096184330 166357840 /nfs/dbraw/zinc/35/78/40/166357840.db2.gz CBAHGPIDRMSOFJ-KBPBESRZSA-N 1 1 243.354 2.229 40 30 BEEBMO C(#Cc1ccccc1)C[NH2+]Cc1ccccn1 ZINC000022075925 136277837 /nfs/dbraw/zinc/27/78/37/136277837.db2.gz LNLHTVIKARMMGP-UHFFFAOYSA-N 1 1 222.291 2.223 40 30 BEEBMO C=CCn1c[nH+]c(-c2ccc(F)cc2)c1N ZINC000100761248 187362766 /nfs/dbraw/zinc/36/27/66/187362766.db2.gz MGDBSBPRWHIODC-UHFFFAOYSA-N 1 1 217.247 2.457 40 30 BEEBMO C[C@]12CC[N@@H+](Cc3ccccc3)C[C@H]1O2 ZINC000242574987 383904223 /nfs/dbraw/zinc/90/42/23/383904223.db2.gz NNYIWPJHGHKXFZ-OLZOCXBDSA-N 1 1 203.285 2.050 40 30 BEEBMO C[N@H+]1CCC[C@H](C(=O)[C@H](C#N)c2ccccc2)C1 ZINC000245229637 388572255 /nfs/dbraw/zinc/57/22/55/388572255.db2.gz CGUOZPJVGCSZKU-UONOGXRCSA-N 1 1 242.322 2.205 40 30 BEEBMO C=CC[N@H+]1CCN(C(C)=O)C[C@H]1c1ccccc1 ZINC000205683446 411446692 /nfs/dbraw/zinc/44/66/92/411446692.db2.gz APSAVDDKZZFXQY-HNNXBMFYSA-N 1 1 244.338 2.078 40 30 BEEBMO C=CC[N@@H+]1CCN(C(C)=O)C[C@H]1c1ccccc1 ZINC000205683446 411446695 /nfs/dbraw/zinc/44/66/95/411446695.db2.gz APSAVDDKZZFXQY-HNNXBMFYSA-N 1 1 244.338 2.078 40 30 BEEBMO C[C@@H]1CCCC[N@H+]1Cc1ccc(/C(N)=N/O)cc1 ZINC000019474051 176074082 /nfs/dbraw/zinc/07/40/82/176074082.db2.gz MGQVTIUANPLABC-LLVKDONJSA-N 1 1 247.342 2.156 40 30 BEEBMO C[C@H]1CCCC[N@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016609015 136219936 /nfs/dbraw/zinc/21/99/36/136219936.db2.gz PHTSPGAVWDOLNO-LJSLWOQOSA-N 1 1 222.332 2.490 40 30 BEEBMO CSc1nc(Cl)cc(/[NH+]=C/N(C)C)n1 ZINC000018044332 342931004 /nfs/dbraw/zinc/93/10/04/342931004.db2.gz WLUCZCZDPCVPOG-BJMVGYQFSA-N 1 1 230.724 2.073 40 30 BEEBMO C=CC[C@@]1(O)CC[N@@H+](Cc2ccccc2)C1 ZINC000090735452 188304471 /nfs/dbraw/zinc/30/44/71/188304471.db2.gz GFMCKJRBQJHKMJ-CQSZACIVSA-N 1 1 217.312 2.200 40 30 BEEBMO C=C[C@@H](c1ccccc1)[C@H](C(=O)OC)[NH+](C)C ZINC000028628879 371625374 /nfs/dbraw/zinc/62/53/74/371625374.db2.gz LMNXDEKLWOEQHI-QWHCGFSZSA-N 1 1 233.311 2.059 40 30 BEEBMO C[NH+](C)[C@]12CCC[C@H](C1)C1=C(CCCC1=O)O2 ZINC000068564695 383997897 /nfs/dbraw/zinc/99/78/97/383997897.db2.gz FJFQCTYOTGXAJY-YGRLFVJLSA-N 1 1 235.327 2.472 40 30 BEEBMO O/N=C1/CCC[C@@H]1[N@H+]1CCc2ccccc2C1 ZINC000100986893 384661050 /nfs/dbraw/zinc/66/10/50/384661050.db2.gz ZLJJKRYIVGXILX-RHIYTYFCSA-N 1 1 230.311 2.427 40 30 BEEBMO C=C1COCC[N@@H+](Cc2ccccc2)C1 ZINC000091305231 386294515 /nfs/dbraw/zinc/29/45/15/386294515.db2.gz TXJMBZFBNOAKQY-UHFFFAOYSA-N 1 1 203.285 2.075 40 30 BEEBMO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccoc1 ZINC000096055797 166358201 /nfs/dbraw/zinc/35/82/01/166358201.db2.gz OYOWHYFXEPYZON-UONOGXRCSA-N 1 1 232.327 2.114 40 30 BEEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccoc1 ZINC000096055797 166358204 /nfs/dbraw/zinc/35/82/04/166358204.db2.gz OYOWHYFXEPYZON-UONOGXRCSA-N 1 1 232.327 2.114 40 30 BEEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccoc1 ZINC000096055797 166358205 /nfs/dbraw/zinc/35/82/05/166358205.db2.gz OYOWHYFXEPYZON-UONOGXRCSA-N 1 1 232.327 2.114 40 30 BEEBMO CCO/[NH+]=C/c1ccc(NC)c([N+](=O)[O-])c1 ZINC000021902647 187254416 /nfs/dbraw/zinc/25/44/16/187254416.db2.gz QRKXXRAEBLYLCH-KPKJPENVSA-N 1 1 223.232 2.007 40 30 BEEBMO C=C(C)[C@H]1CC[C@@H](C)O[C@H]1C[NH+]1CCOCC1 ZINC000033927951 191040750 /nfs/dbraw/zinc/04/07/50/191040750.db2.gz MICUGXWKYVNMTG-MCIONIFRSA-N 1 1 239.359 2.078 40 30 BEEBMO C=C[C@H](c1ccccc1)[C@@H](C(=O)OC)[NH+](C)C ZINC000028628885 188357714 /nfs/dbraw/zinc/35/77/14/188357714.db2.gz LMNXDEKLWOEQHI-OLZOCXBDSA-N 1 1 233.311 2.059 40 30 BEEBMO c1ccc(C[N@H+]2CCC[C@@]3(CO3)C2)cc1 ZINC000034133362 183398406 /nfs/dbraw/zinc/39/84/06/183398406.db2.gz WZRMTDGROJMJMO-ZDUSSCGKSA-N 1 1 203.285 2.051 40 30 BEEBMO C[C@@H]1C[C@@H]2O[C@@H]2[C@@H](C)[N@H+]1Cc1ccccc1 ZINC000242677050 388576534 /nfs/dbraw/zinc/57/65/34/388576534.db2.gz SWOCKUQKQLZKFN-MHDGFBEUSA-N 1 1 217.312 2.437 40 30 BEEBMO CC(C)c1nccn1[C@H]1CCC[N@@H+](C[C@H]2CO2)C1 ZINC000252486090 388653225 /nfs/dbraw/zinc/65/32/25/388653225.db2.gz DZALLZYRMODTAK-STQMWFEESA-N 1 1 249.358 2.042 40 30 BEEBMO C[C@@H]1CCCC[N@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016609012 136219639 /nfs/dbraw/zinc/21/96/39/136219639.db2.gz PHTSPGAVWDOLNO-AAJCTFJLSA-N 1 1 222.332 2.490 40 30 BEEBMO c1ccc(C[N@H+]2CCC[C@@H]2[C@H]2CO2)cc1 ZINC000242498450 345153978 /nfs/dbraw/zinc/15/39/78/345153978.db2.gz HFUJCVASVOYEHA-CHWSQXEVSA-N 1 1 203.285 2.050 40 30 BEEBMO N#Cc1ccc([C@@H]2CCc3c[nH+]cn32)c(F)c1 ZINC000115088862 537902034 /nfs/dbraw/zinc/90/20/34/537902034.db2.gz USUZGMWDZDXMDG-ZDUSSCGKSA-N 1 1 227.242 2.429 40 30 BEEBMO C=CC[C@]1(O)CC[N@@H+](Cc2ccccc2)C1 ZINC000002527313 353405985 /nfs/dbraw/zinc/40/59/85/353405985.db2.gz GFMCKJRBQJHKMJ-AWEZNQCLSA-N 1 1 217.312 2.200 40 30 BEEBMO C[C@H]1CCC[N@H+]([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)C1 ZINC000100971145 384365232 /nfs/dbraw/zinc/36/52/32/384365232.db2.gz YBSLOFQBKFKPCJ-FNGSPFDTSA-N 1 1 222.332 2.347 40 30 BEEBMO CC[N@@H+]1CCCCC(=N\O)/C(=N\O)CCCC1 ZINC000022910100 384780161 /nfs/dbraw/zinc/78/01/61/384780161.db2.gz RAKNVXNDFBGSEL-HEEUSZRZSA-N 1 1 241.335 2.323 40 30 in-vitro BEEBMO Clc1cccc(C[N@@H+]2CC[C@H]3O[C@H]3C2)c1 ZINC000242495571 388817346 /nfs/dbraw/zinc/81/73/46/388817346.db2.gz GJWCZAAYXFCFHP-NEPJUHHUSA-N 1 1 223.703 2.313 40 30 BEEBMO Clc1cccc(C[N@H+]2CC[C@H]3O[C@H]3C2)c1 ZINC000242495571 388817348 /nfs/dbraw/zinc/81/73/48/388817348.db2.gz GJWCZAAYXFCFHP-NEPJUHHUSA-N 1 1 223.703 2.313 40 30 BEEBMO C=CC[N@H+]1CCC[C@@H](c2ccc3c[nH]nc3n2)C1 ZINC000257341474 166355403 /nfs/dbraw/zinc/35/54/03/166355403.db2.gz ZKMWGFQIWNUYSF-GFCCVEGCSA-N 1 1 242.326 2.323 40 30 BEEBMO COc1cccc(C=NNc2cc[nH+]cc2)c1O ZINC000006490807 175241564 /nfs/dbraw/zinc/24/15/64/175241564.db2.gz GKQUVQRJOSSGQD-OQLLNIDSSA-N 1 1 243.266 2.242 40 30 BEEBMO CCc1c(C#N)c(Cl)nc2c1C[N@@H+](C)CC2 ZINC000096511124 385248455 /nfs/dbraw/zinc/24/84/55/385248455.db2.gz ZHJXNULWZFIEGJ-UHFFFAOYSA-N 1 1 235.718 2.157 40 30 BEEBMO C[NH+](C)c1c(N)cc(C#N)n1Cc1ccccc1 ZINC000225863525 386221736 /nfs/dbraw/zinc/22/17/36/386221736.db2.gz SVKJKYRZXSUDFU-UHFFFAOYSA-N 1 1 240.310 2.056 40 30 BEEBMO C=CCn1c[nH+]c(-c2cccc(F)c2)c1N ZINC000100761237 386778948 /nfs/dbraw/zinc/77/89/48/386778948.db2.gz ZPEPMLOELKXXET-UHFFFAOYSA-N 1 1 217.247 2.457 40 30 BEEBMO CC(C)c1nccn1[C@@H]1CCC[N@@H+](C[C@H]2CO2)C1 ZINC000252486089 388653455 /nfs/dbraw/zinc/65/34/55/388653455.db2.gz DZALLZYRMODTAK-OLZOCXBDSA-N 1 1 249.358 2.042 40 30 BEEBMO C=CC[N@H+]1CCCC[C@H]1c1[nH]ncc1C ZINC000257339144 166355860 /nfs/dbraw/zinc/35/58/60/166355860.db2.gz ZAJGADVYCOVFIF-NSHDSACASA-N 1 1 205.305 2.431 40 30 BEEBMO C=CC[N@@H+]1CCCC[C@H]1c1[nH]ncc1C ZINC000257339144 166355861 /nfs/dbraw/zinc/35/58/61/166355861.db2.gz ZAJGADVYCOVFIF-NSHDSACASA-N 1 1 205.305 2.431 40 30 BEEBMO C=CC[N@H+]1CCCC[C@H]1c1n[nH]cc1C ZINC000257339144 166355863 /nfs/dbraw/zinc/35/58/63/166355863.db2.gz ZAJGADVYCOVFIF-NSHDSACASA-N 1 1 205.305 2.431 40 30 BEEBMO C=CC[N@@H+]1CCCC[C@H]1c1n[nH]cc1C ZINC000257339144 166355866 /nfs/dbraw/zinc/35/58/66/166355866.db2.gz ZAJGADVYCOVFIF-NSHDSACASA-N 1 1 205.305 2.431 40 30 BEEBMO CCn1nc(C)c(C=NNc2cc[nH+]cc2)c1C ZINC000006395656 172242376 /nfs/dbraw/zinc/24/23/76/172242376.db2.gz DGDUUUYQDJGOCX-OQLLNIDSSA-N 1 1 243.314 2.361 40 30 BEEBMO CSc1nc(Cl)cc(/[NH+]=C\N(C)C)n1 ZINC000104150576 175588252 /nfs/dbraw/zinc/58/82/52/175588252.db2.gz WLUCZCZDPCVPOG-YHYXMXQVSA-N 1 1 230.724 2.073 40 30 BEEBMO N#Cc1ccc(C2CCc3c[nH+]cn32)c(F)c1 ZINC001560406093 991469187 /nfs/dbraw/zinc/46/91/87/991469187.db2.gz ONDDYNZHSXBJLZ-UHFFFAOYSA-N 1 1 226.234 2.268 40 30 BEEBMO C=CCn1c[nH+]c(-c2ccccc2F)c1N ZINC000100761226 187363445 /nfs/dbraw/zinc/36/34/45/187363445.db2.gz VJNTVEWMNQLYKA-UHFFFAOYSA-N 1 1 217.247 2.457 40 30 BEEBMO C=CC[N@@H+]1CC[C@@H]2[C@H]1CCN2c1cccc(C)n1 ZINC000306124864 134160829 /nfs/dbraw/zinc/16/08/29/134160829.db2.gz CBAHGPIDRMSOFJ-ZIAGYGMSSA-N 1 1 243.354 2.229 40 30 BEEBMO [NH3+]CC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103711422 181357524 /nfs/dbraw/zinc/35/75/24/181357524.db2.gz QVOJCUNXAFRGOD-UHFFFAOYSA-N 1 1 231.086 2.116 40 30 BEEBMO C=C[C@@H](c1ccccc1)[C@@H](C(=O)OC)[NH+](C)C ZINC000028628881 371625665 /nfs/dbraw/zinc/62/56/65/371625665.db2.gz LMNXDEKLWOEQHI-STQMWFEESA-N 1 1 233.311 2.059 40 30 BEEBMO C=CCOC(CN(CC)CC)C[NH+](CC)CC ZINC000001604131 383913231 /nfs/dbraw/zinc/91/32/31/383913231.db2.gz YKZRGMMOCCAKDL-UHFFFAOYSA-N 1 1 242.407 2.241 40 30 BEEBMO CCCCCn1c(C#N)cc(N)c1[NH+](C)C ZINC000225863413 388848466 /nfs/dbraw/zinc/84/84/66/388848466.db2.gz DPGYHEKVUCHISJ-UHFFFAOYSA-N 1 1 220.320 2.198 40 30 BEEBMO C=CC[N@H+]1CCC[C@H](c2ccc3c[nH]nc3n2)C1 ZINC000257341475 166356589 /nfs/dbraw/zinc/35/65/89/166356589.db2.gz ZKMWGFQIWNUYSF-LBPRGKRZSA-N 1 1 242.326 2.323 40 30 BEEBMO CCc1[nH+]ccn1[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016162576 136275022 /nfs/dbraw/zinc/27/50/22/136275022.db2.gz CBRWACGOIWXUQB-PFBLWHBBSA-N 1 1 219.288 2.247 40 30 BEEBMO C[NH+](C)[C@@]12CCC[C@@H](C1)C1=C(CCCC1=O)O2 ZINC000068564692 383996611 /nfs/dbraw/zinc/99/66/11/383996611.db2.gz FJFQCTYOTGXAJY-IINYFYTJSA-N 1 1 235.327 2.472 40 30 BEEBMO Clc1ccccc1C[N@@H+]1CC[C@H]2O[C@H]2C1 ZINC000242728173 384173704 /nfs/dbraw/zinc/17/37/04/384173704.db2.gz YWJBKBIXBSXBHX-NEPJUHHUSA-N 1 1 223.703 2.313 40 30 BEEBMO Clc1ccccc1C[N@H+]1CC[C@H]2O[C@H]2C1 ZINC000242728173 384173707 /nfs/dbraw/zinc/17/37/07/384173707.db2.gz YWJBKBIXBSXBHX-NEPJUHHUSA-N 1 1 223.703 2.313 40 30 BEEBMO C[N@H+]1CCC[C@@H](C(=O)[C@H](C#N)c2ccccc2)C1 ZINC000245229638 388572760 /nfs/dbraw/zinc/57/27/60/388572760.db2.gz CGUOZPJVGCSZKU-ZIAGYGMSSA-N 1 1 242.322 2.205 40 30 BEEBMO C=CCN1CC[N@H+](C(C)C)Cc2cccnc21 ZINC000096198892 166356040 /nfs/dbraw/zinc/35/60/40/166356040.db2.gz PASTWRJKAQTLPE-UHFFFAOYSA-N 1 1 231.343 2.298 40 30 BEEBMO C[N@H+]1CC[C@H](CS)[C@H]1c1cccnc1 ZINC000022066966 173147496 /nfs/dbraw/zinc/14/74/96/173147496.db2.gz YZZOQRDSBWHFON-GHMZBOCLSA-N 1 1 208.330 2.004 40 30 in-vitro BEEBMO NC(N)=[NH+]OCc1ccc(-c2ccccc2)cc1 ZINC000031483665 527124324 /nfs/dbraw/zinc/12/43/24/527124324.db2.gz YAFAWKGEYJVRGG-UHFFFAOYSA-N 1 1 241.294 2.059 40 30 BEEBMO CCc1[nH+]ccn1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016162575 136275042 /nfs/dbraw/zinc/27/50/42/136275042.db2.gz CBRWACGOIWXUQB-BOQDVZTDSA-N 1 1 219.288 2.247 40 30 BEEBMO CC(C)[N@@H+]1Cc2ccccc2C[C@@H]1C=O ZINC000242701551 383971284 /nfs/dbraw/zinc/97/12/84/383971284.db2.gz WIADGVJDRNNNSS-CYBMUJFWSA-N 1 1 203.285 2.021 40 30 BEEBMO CC(C)[N@H+]1Cc2ccccc2C[C@@H]1C=O ZINC000242701551 383971295 /nfs/dbraw/zinc/97/12/95/383971295.db2.gz WIADGVJDRNNNSS-CYBMUJFWSA-N 1 1 203.285 2.021 40 30 BEEBMO C(#Cc1ccccc1)COC[NH+]1CCCCC1 ZINC000003040387 166226022 /nfs/dbraw/zinc/22/60/22/166226022.db2.gz ZSYZJHWVJRYKGH-UHFFFAOYSA-N 1 1 229.323 2.498 40 30 BEEBMO CCN(Cc1ccc(C#N)cc1)C1CC[NH2+]CC1 ZINC000037538095 1170954443 /nfs/dbraw/zinc/95/44/43/1170954443.db2.gz QDEDVIUCRHRQJM-UHFFFAOYSA-N 1 1 243.354 2.132 40 30 BEEBMO C(#Cc1ccccc1)C[NH2+]Cc1ccco1 ZINC000007523718 346661658 /nfs/dbraw/zinc/66/16/58/346661658.db2.gz SKIYVFATMQGIDC-UHFFFAOYSA-N 1 1 211.264 2.421 40 30 BEEBMO C[C@@]12CC[N@@H+](Cc3ccccc3)C[C@@H]1O2 ZINC000038875999 349261204 /nfs/dbraw/zinc/26/12/04/349261204.db2.gz NNYIWPJHGHKXFZ-QWHCGFSZSA-N 1 1 203.285 2.050 40 30 BEEBMO N#CC[C@H]([NH3+])c1cccc(Br)c1 ZINC000071532013 181046503 /nfs/dbraw/zinc/04/65/03/181046503.db2.gz GITORGWRDGQHSI-VIFPVBQESA-N 1 1 225.089 2.363 40 30 BEEBMO C[C@@H]1CCC[N@H+]([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)C1 ZINC000100971143 384365366 /nfs/dbraw/zinc/36/53/66/384365366.db2.gz YBSLOFQBKFKPCJ-FLFUYQQTSA-N 1 1 222.332 2.347 40 30 BEEBMO O=C[C@@H]1CC[N@H+](Cc2ccccc2Cl)C1 ZINC000095098390 385491812 /nfs/dbraw/zinc/49/18/12/385491812.db2.gz UWIIGWKJSRKDAE-SNVBAGLBSA-N 1 1 223.703 2.361 40 30 BEEBMO C[C@@H]1C[C@@H]2O[C@@H]2[C@H](C)[N@H+]1Cc1ccccc1 ZINC000242677052 388576515 /nfs/dbraw/zinc/57/65/15/388576515.db2.gz SWOCKUQKQLZKFN-UVLXDEKHSA-N 1 1 217.312 2.437 40 30 BEEBMO CCc1[nH+]ccn1Cc1ccc(C#N)cc1 ZINC000012399120 172028477 /nfs/dbraw/zinc/02/84/77/172028477.db2.gz FSTZNHIUZLIBLJ-UHFFFAOYSA-N 1 1 211.268 2.365 40 30 BEEBMO N#Cc1ccc([C@H]2CCc3c[nH+]cn32)c(F)c1 ZINC000072318114 181130040 /nfs/dbraw/zinc/13/00/40/181130040.db2.gz USUZGMWDZDXMDG-CYBMUJFWSA-N 1 1 227.242 2.429 40 30 investigational BEEBMO C[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1C#N ZINC000002547041 356634396 /nfs/dbraw/zinc/63/43/96/356634396.db2.gz SNGFETKZDQWILI-WCQYABFASA-N 1 1 200.285 2.278 40 30 BEEBMO C[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C#N ZINC000002547041 356634398 /nfs/dbraw/zinc/63/43/98/356634398.db2.gz SNGFETKZDQWILI-WCQYABFASA-N 1 1 200.285 2.278 40 30 BEEBMO CC(C)[N@@H+]1Cc2ccccc2C[C@H]1C=O ZINC000242701552 383971651 /nfs/dbraw/zinc/97/16/51/383971651.db2.gz WIADGVJDRNNNSS-ZDUSSCGKSA-N 1 1 203.285 2.021 40 30 BEEBMO CC(C)[N@H+]1Cc2ccccc2C[C@H]1C=O ZINC000242701552 383971653 /nfs/dbraw/zinc/97/16/53/383971653.db2.gz WIADGVJDRNNNSS-ZDUSSCGKSA-N 1 1 203.285 2.021 40 30 BEEBMO N#CCCOC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000005290124 384110222 /nfs/dbraw/zinc/11/02/22/384110222.db2.gz STJXLPFTXVQRDU-QWHCGFSZSA-N 1 1 222.332 2.181 40 30 BEEBMO C[C@H]1CCC[N@@H+](Cc2ccc(/C(N)=N/O)cc2)C1 ZINC000019487657 177100101 /nfs/dbraw/zinc/10/01/01/177100101.db2.gz YTWCGXLPWUHMIF-NSHDSACASA-N 1 1 247.342 2.013 40 30 BEEBMO C#CC[N@@H+](C)Cc1ccc2c(c1SC)OCO2 ZINC000039123304 352578719 /nfs/dbraw/zinc/57/87/19/352578719.db2.gz VLYFFWPGCYXARV-UHFFFAOYSA-N 1 1 249.335 2.202 40 30 BEEBMO C#CC[N@H+](C)Cc1ccc2c(c1SC)OCO2 ZINC000039123304 352578724 /nfs/dbraw/zinc/57/87/24/352578724.db2.gz VLYFFWPGCYXARV-UHFFFAOYSA-N 1 1 249.335 2.202 40 30 BEEBMO C=C(C)[C@H]1CC[C@H](C)O[C@H]1C[NH+]1CCOCC1 ZINC000033927952 188060620 /nfs/dbraw/zinc/06/06/20/188060620.db2.gz MICUGXWKYVNMTG-MJBXVCDLSA-N 1 1 239.359 2.078 40 30 BEEBMO c1ccc(C[N@H+]2CCC[C@]3(CO3)C2)cc1 ZINC000034133360 183398095 /nfs/dbraw/zinc/39/80/95/183398095.db2.gz WZRMTDGROJMJMO-CYBMUJFWSA-N 1 1 203.285 2.051 40 30 BEEBMO CCCCCCCC[N@@H+](C[C@@H](C)O)C[C@H](C)O ZINC000100070069 384614350 /nfs/dbraw/zinc/61/43/50/384614350.db2.gz QNRXIVCOPVCHAA-OKILXGFUSA-N 1 1 245.407 2.411 40 30 BEEBMO C=CC[N@@H+]1CCc2cc([N+](=O)[O-])ccc2C1 ZINC000034452887 166359187 /nfs/dbraw/zinc/35/91/87/166359187.db2.gz DPVGSWTWRZBFLD-UHFFFAOYSA-N 1 1 218.256 2.139 40 30 BEEBMO C=CC[N@H+]1CCc2cc([N+](=O)[O-])ccc2C1 ZINC000034452887 166359189 /nfs/dbraw/zinc/35/91/89/166359189.db2.gz DPVGSWTWRZBFLD-UHFFFAOYSA-N 1 1 218.256 2.139 40 30 BEEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccc(C)o1 ZINC000096055800 166359747 /nfs/dbraw/zinc/35/97/47/166359747.db2.gz QJAHKOLKGLQAIF-LSDHHAIUSA-N 1 1 246.354 2.423 40 30 BEEBMO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccc(C)o1 ZINC000096055800 166359749 /nfs/dbraw/zinc/35/97/49/166359749.db2.gz QJAHKOLKGLQAIF-LSDHHAIUSA-N 1 1 246.354 2.423 40 30 BEEBMO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccc(C)o1 ZINC000096055800 166359752 /nfs/dbraw/zinc/35/97/52/166359752.db2.gz QJAHKOLKGLQAIF-LSDHHAIUSA-N 1 1 246.354 2.423 40 30 BEEBMO CC[N@H+]1CCc2c(C#N)c(NC)sc2C1 ZINC000027531137 170023508 /nfs/dbraw/zinc/02/35/08/170023508.db2.gz ZPBLWFAKQXHSKM-UHFFFAOYSA-N 1 1 221.329 2.039 40 30 BEEBMO CC(=O)Nc1cccc(C#C[NH+]2CCCC2)c1 ZINC000003880955 355350821 /nfs/dbraw/zinc/35/08/21/355350821.db2.gz PQNYPOJVTGMCIQ-UHFFFAOYSA-N 1 1 228.295 2.050 40 30 BEEBMO C[C@@H]1C[C@@H]2O[C@@H]2C[N@H+]1Cc1ccccc1 ZINC000252488530 388653313 /nfs/dbraw/zinc/65/33/13/388653313.db2.gz IUFYWRRPHWWKRY-KGYLQXTDSA-N 1 1 203.285 2.048 40 30 BEEBMO C=CC[N@H+]1CCCC[C@@H]1c1[nH]ncc1C ZINC000257339143 166352592 /nfs/dbraw/zinc/35/25/92/166352592.db2.gz ZAJGADVYCOVFIF-LLVKDONJSA-N 1 1 205.305 2.431 40 30 BEEBMO C=CC[N@@H+]1CCCC[C@@H]1c1[nH]ncc1C ZINC000257339143 166352595 /nfs/dbraw/zinc/35/25/95/166352595.db2.gz ZAJGADVYCOVFIF-LLVKDONJSA-N 1 1 205.305 2.431 40 30 BEEBMO C=CC[N@H+]1CCCC[C@@H]1c1n[nH]cc1C ZINC000257339143 166352598 /nfs/dbraw/zinc/35/25/98/166352598.db2.gz ZAJGADVYCOVFIF-LLVKDONJSA-N 1 1 205.305 2.431 40 30 BEEBMO C=CC[N@@H+]1CCCC[C@@H]1c1n[nH]cc1C ZINC000257339143 166352599 /nfs/dbraw/zinc/35/25/99/166352599.db2.gz ZAJGADVYCOVFIF-LLVKDONJSA-N 1 1 205.305 2.431 40 30 BEEBMO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2c1cccc(C)n1 ZINC000107198988 166358025 /nfs/dbraw/zinc/35/80/25/166358025.db2.gz CBAHGPIDRMSOFJ-UONOGXRCSA-N 1 1 243.354 2.229 40 30 BEEBMO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccco1 ZINC000096055795 166358262 /nfs/dbraw/zinc/35/82/62/166358262.db2.gz BGTZDSAYKBMBEQ-UONOGXRCSA-N 1 1 232.327 2.114 40 30 BEEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccco1 ZINC000096055795 166358263 /nfs/dbraw/zinc/35/82/63/166358263.db2.gz BGTZDSAYKBMBEQ-UONOGXRCSA-N 1 1 232.327 2.114 40 30 BEEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccco1 ZINC000096055795 166358264 /nfs/dbraw/zinc/35/82/64/166358264.db2.gz BGTZDSAYKBMBEQ-UONOGXRCSA-N 1 1 232.327 2.114 40 30 BEEBMO C[N@H+]1CCC[C@H](C(=O)[C@@H](C#N)c2ccccc2)C1 ZINC000004355866 173038147 /nfs/dbraw/zinc/03/81/47/173038147.db2.gz CGUOZPJVGCSZKU-KBPBESRZSA-N 1 1 242.322 2.205 40 30 BEEBMO C[C@@H]1CCC[N@@H+](Cc2ccc(/C(N)=N/O)cc2)C1 ZINC000019487656 176099722 /nfs/dbraw/zinc/09/97/22/176099722.db2.gz YTWCGXLPWUHMIF-LLVKDONJSA-N 1 1 247.342 2.013 40 30 BEEBMO C[C@H]1/C(=N/O)CC[N@@H+]1Cc1ccccc1 ZINC000022051560 177056530 /nfs/dbraw/zinc/05/65/30/177056530.db2.gz QYXRREXPAUULFK-ZFEMDRMUSA-N 1 1 204.273 2.111 40 30 BEEBMO O=C1C(=C[NH2+]Nc2ccccc2)Cn2cccc21 ZINC000072414129 398180468 /nfs/dbraw/zinc/18/04/68/398180468.db2.gz MRJYMBSTWVYMFZ-LUAWRHEFSA-N 1 1 239.278 2.185 40 30 BEEBMO CC[N@@H+](Cc1ccncc1)[C@H]1CCC/C1=N/O ZINC000100977247 344418075 /nfs/dbraw/zinc/41/80/75/344418075.db2.gz BMIQCVROOUKFES-FRRXJZEGSA-N 1 1 233.315 2.286 40 30 BEEBMO O=C[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000054237274 491066704 /nfs/dbraw/zinc/06/67/04/491066704.db2.gz WSXCNGIPPSYDTQ-CYBMUJFWSA-N 1 1 203.285 2.240 40 30 BEEBMO c1ccc(C[N@H+]2CCC[C@H]2[C@@H]2CO2)cc1 ZINC000217532607 183399089 /nfs/dbraw/zinc/39/90/89/183399089.db2.gz HFUJCVASVOYEHA-STQMWFEESA-N 1 1 203.285 2.050 40 30 BEEBMO C#CCn1c(C)[nH+]c(-c2ccccc2F)c1N ZINC000100761301 386778173 /nfs/dbraw/zinc/77/81/73/386778173.db2.gz KASCWPNZHLLNJQ-UHFFFAOYSA-N 1 1 229.258 2.213 40 30 BEEBMO C=CC[N@H+]1CCN(C(C)=O)C[C@@H]1c1ccccc1 ZINC000205683462 411446703 /nfs/dbraw/zinc/44/67/03/411446703.db2.gz APSAVDDKZZFXQY-OAHLLOKOSA-N 1 1 244.338 2.078 40 30 BEEBMO C=CC[N@@H+]1CCN(C(C)=O)C[C@@H]1c1ccccc1 ZINC000205683462 411446708 /nfs/dbraw/zinc/44/67/08/411446708.db2.gz APSAVDDKZZFXQY-OAHLLOKOSA-N 1 1 244.338 2.078 40 30 BEEBMO C[N@H+]1CCc2c(C#N)c(Cl)nc(C3CC3)c2C1 ZINC000096509707 173168093 /nfs/dbraw/zinc/16/80/93/173168093.db2.gz ATRVUWHBZSSBGP-UHFFFAOYSA-N 1 1 247.729 2.472 40 30 BEEBMO C[C@H]1CCCC[N@H+]1Cc1ccc(/C(N)=N/O)cc1 ZINC000019474052 177077162 /nfs/dbraw/zinc/07/71/62/177077162.db2.gz MGQVTIUANPLABC-NSHDSACASA-N 1 1 247.342 2.156 40 30 BEEBMO C=C[C@@H](C)[NH2+]Cc1ncc(Cl)s1 ZINC000225366029 534506920 /nfs/dbraw/zinc/50/69/20/534506920.db2.gz OCHVJPIWSSJTCA-ZCFIWIBFSA-N 1 1 202.710 2.461 40 30 BEEBMO C=CC[N@@H+]1CC[C@H]2[C@H]1CCN2c1cccc(C)n1 ZINC000096184329 385040430 /nfs/dbraw/zinc/04/04/30/385040430.db2.gz CBAHGPIDRMSOFJ-KGLIPLIRSA-N 1 1 243.354 2.229 40 30 BEEBMO O=C[C@H]1CC[N@H+](Cc2ccccc2Cl)C1 ZINC000095098389 386985004 /nfs/dbraw/zinc/98/50/04/386985004.db2.gz UWIIGWKJSRKDAE-JTQLQIEISA-N 1 1 223.703 2.361 40 30 BEEBMO c1ccc(C[N@H+]2CCC[C@H]2[C@H]2CO2)cc1 ZINC000242498451 388838096 /nfs/dbraw/zinc/83/80/96/388838096.db2.gz HFUJCVASVOYEHA-QWHCGFSZSA-N 1 1 203.285 2.050 40 30 BEEBMO C[NH+](C)c1c(N)cc(C#N)n1C1CCCC1 ZINC000225863432 388848060 /nfs/dbraw/zinc/84/80/60/388848060.db2.gz ROUDHIDNUSEBAS-UHFFFAOYSA-N 1 1 218.304 2.123 40 30 BEEBMO C[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000004203271 177266894 /nfs/dbraw/zinc/26/68/94/177266894.db2.gz SNGFETKZDQWILI-AAEUAGOBSA-N 1 1 200.285 2.278 40 30 BEEBMO C[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000004203271 177266897 /nfs/dbraw/zinc/26/68/97/177266897.db2.gz SNGFETKZDQWILI-AAEUAGOBSA-N 1 1 200.285 2.278 40 30 BEEBMO C#CCn1c[nH+]c(-c2cccc(Cl)c2)c1N ZINC000100761292 323184948 /nfs/dbraw/zinc/18/49/48/323184948.db2.gz XCVHUPGLAUYKBX-UHFFFAOYSA-N 1 1 231.686 2.419 40 30 BEEBMO O=C[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000054237275 491066803 /nfs/dbraw/zinc/06/68/03/491066803.db2.gz WSXCNGIPPSYDTQ-ZDUSSCGKSA-N 1 1 203.285 2.240 40 30 BEEBMO N#CCCOC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000005290120 342761622 /nfs/dbraw/zinc/76/16/22/342761622.db2.gz STJXLPFTXVQRDU-STQMWFEESA-N 1 1 222.332 2.181 40 30 BEEBMO CC[N@@H+](Cc1ccncc1)[C@@H]1CCC/C1=N/O ZINC000100977243 344418135 /nfs/dbraw/zinc/41/81/35/344418135.db2.gz BMIQCVROOUKFES-DKXRRRNBSA-N 1 1 233.315 2.286 40 30 BEEBMO C[N@H+]1CCC[C@@H](C(=O)[C@@H](C#N)c2ccccc2)C1 ZINC000004355868 188102202 /nfs/dbraw/zinc/10/22/02/188102202.db2.gz CGUOZPJVGCSZKU-KGLIPLIRSA-N 1 1 242.322 2.205 40 30 BEEBMO c1ccc(C[N@H+]2CCC[C@@H]2[C@@H]2CO2)cc1 ZINC000217532528 183398682 /nfs/dbraw/zinc/39/86/82/183398682.db2.gz HFUJCVASVOYEHA-OLZOCXBDSA-N 1 1 203.285 2.050 40 30 BEEBMO C=CCOc1ccc(C[NH2+]CCCN(C)C)cc1 ZINC000057362369 386243101 /nfs/dbraw/zinc/24/31/01/386243101.db2.gz QQFAIHHJHTZQJZ-UHFFFAOYSA-N 1 1 248.370 2.293 40 30 BEEBMO C=CCN1CC[N@@H+](CC2CC2)Cc2cccnc21 ZINC000096060962 166354598 /nfs/dbraw/zinc/35/45/98/166354598.db2.gz IZILLBMBZRWSTL-UHFFFAOYSA-N 1 1 243.354 2.300 40 30 BEEBMO C=CC[N@@H+]1C[C@@H]2[C@H](Oc3cccnc3)CC[C@@H]2C1 ZINC000257323606 166360202 /nfs/dbraw/zinc/36/02/02/166360202.db2.gz WLBIQXPUKFZGJF-VHDGCEQUSA-N 1 1 244.338 2.357 40 30 BEEBMO C[C@@H]1/C(=N/O)CC[N@@H+]1Cc1ccccc1 ZINC000022051571 176041846 /nfs/dbraw/zinc/04/18/46/176041846.db2.gz QYXRREXPAUULFK-LRZCVGBLSA-N 1 1 204.273 2.111 40 30 BEEBMO C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000004203270 176306032 /nfs/dbraw/zinc/30/60/32/176306032.db2.gz SNGFETKZDQWILI-YPMHNXCESA-N 1 1 200.285 2.278 40 30 BEEBMO C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000004203270 176306034 /nfs/dbraw/zinc/30/60/34/176306034.db2.gz SNGFETKZDQWILI-YPMHNXCESA-N 1 1 200.285 2.278 40 30 BEEBMO