smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C#N)ccc1C[N@@H+](C)C[C@@H](c1cccs1)N1CCOCC1 ZINC000186214372 712712497 /nfs/dbraw/zinc/71/24/97/712712497.db2.gz RAOLOCVXSQSPPD-IBGZPJMESA-N 1 1 355.507 3.434 10 30 FGEEMO CCc1nc2n(n1)CCC[C@@H]2[NH2+]Cc1ccc(OC)c(OCCCC#N)c1 ZINC000088757351 494258580 /nfs/dbraw/zinc/25/85/80/494258580.db2.gz TVACLHVUZHXDPY-INIZCTEOSA-N 1 1 369.469 3.156 10 30 FGEEMO C=CCC(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1cccc(OC)c1OC)C2 ZINC000014958448 494330633 /nfs/dbraw/zinc/33/06/33/494330633.db2.gz OXNTVVMQXVUVHB-OAQYLSRUSA-N 1 1 358.482 3.094 10 30 FGEEMO C=C(C)COc1cccc(NC(=O)N2CC[N@@H+](CCOCC)[C@H](C)C2)c1 ZINC000117453824 494921338 /nfs/dbraw/zinc/92/13/38/494921338.db2.gz ZLQXXVJYLDDUCY-QGZVFWFLSA-N 1 1 361.486 3.216 10 30 FGEEMO C=C(C)COc1cccc(NC(=O)N2CC[N@H+](CCOCC)[C@H](C)C2)c1 ZINC000117453824 494921344 /nfs/dbraw/zinc/92/13/44/494921344.db2.gz ZLQXXVJYLDDUCY-QGZVFWFLSA-N 1 1 361.486 3.216 10 30 FGEEMO CC(C)c1csc([C@@H]2CCC[N@H+](CC(=O)N(CCC#N)CCC#N)C2)n1 ZINC000127652831 494976792 /nfs/dbraw/zinc/97/67/92/494976792.db2.gz OJRMSVJANRZONV-MRXNPFEDSA-N 1 1 373.526 3.102 10 30 FGEEMO CC(C)c1csc([C@@H]2CCC[N@@H+](CC(=O)N(CCC#N)CCC#N)C2)n1 ZINC000127652831 494976795 /nfs/dbraw/zinc/97/67/95/494976795.db2.gz OJRMSVJANRZONV-MRXNPFEDSA-N 1 1 373.526 3.102 10 30 FGEEMO Cn1cc([C@@H]2CC[N@@H+](Cc3cn(CCC#N)nc3-c3ccccc3)C2)cn1 ZINC000128377227 495087388 /nfs/dbraw/zinc/08/73/88/495087388.db2.gz SEHACKUEFFRDGR-GOSISDBHSA-N 1 1 360.465 3.187 10 30 FGEEMO Cc1nn(C)c(C)c1[C@H]1CCC[N@H+]1CCC(=O)Nc1sccc1C#N ZINC000106210895 495430766 /nfs/dbraw/zinc/43/07/66/495430766.db2.gz VJTXWBNGOWQPQP-OAHLLOKOSA-N 1 1 357.483 3.136 10 30 FGEEMO FC(F)(F)c1ccc(C#CC[NH+]2CCC(Nc3cccnn3)CC2)cc1 ZINC000177126997 495938164 /nfs/dbraw/zinc/93/81/64/495938164.db2.gz KPHBZVVIPIVFEK-UHFFFAOYSA-N 1 1 360.383 3.423 10 30 FGEEMO N#Cc1ccccc1OCc1cccc(C(=O)N2CC[N@H+]3CCC[C@@H]3C2)c1 ZINC000172139870 496180451 /nfs/dbraw/zinc/18/04/51/496180451.db2.gz HZZYSZIGCODURY-HXUWFJFHSA-N 1 1 361.445 3.057 10 30 FGEEMO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@@H+]1CC[C@H](Oc2cccnc2)C1 ZINC000152558590 496187332 /nfs/dbraw/zinc/18/73/32/496187332.db2.gz VDHDVHNWXITLEN-DYVFJYSZSA-N 1 1 370.840 3.087 10 30 FGEEMO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@H+]1CC[C@H](Oc2cccnc2)C1 ZINC000152558590 496187337 /nfs/dbraw/zinc/18/73/37/496187337.db2.gz VDHDVHNWXITLEN-DYVFJYSZSA-N 1 1 370.840 3.087 10 30 FGEEMO CCc1[nH+]ccn1[C@H]1CCCN(C(=O)NCc2ccc(C#N)cc2F)C1 ZINC000152936439 496299799 /nfs/dbraw/zinc/29/97/99/496299799.db2.gz ZYIOQQVVQYRYEL-INIZCTEOSA-N 1 1 355.417 3.003 10 30 FGEEMO CCc1[nH+]ccn1[C@H]1CCCN(C(=O)C(C)(C)Oc2ccc(C#N)cc2)C1 ZINC000178112594 496334146 /nfs/dbraw/zinc/33/41/46/496334146.db2.gz NBYAMKDZRKXBRJ-KRWDZBQOSA-N 1 1 366.465 3.338 10 30 FGEEMO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1c1cnn(C)c1 ZINC000173316544 496641051 /nfs/dbraw/zinc/64/10/51/496641051.db2.gz FHOCGRZRQQHTQD-CRAIPNDOSA-N 1 1 358.511 3.222 10 30 FGEEMO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@H+]1CCC[C@@H]1c1cnn(C)c1 ZINC000173316544 496641059 /nfs/dbraw/zinc/64/10/59/496641059.db2.gz FHOCGRZRQQHTQD-CRAIPNDOSA-N 1 1 358.511 3.222 10 30 FGEEMO C=C(C)C[C@@H](C)C(=O)N1CCC[C@H]([N@H+](C)CC(=O)OC(C)(C)C)CC1 ZINC000192157477 497016905 /nfs/dbraw/zinc/01/69/05/497016905.db2.gz RAACXKZQDRNXRL-SJORKVTESA-N 1 1 352.519 3.243 10 30 FGEEMO C=C(C)C[C@@H](C)C(=O)N1CCC[C@H]([N@@H+](C)CC(=O)OC(C)(C)C)CC1 ZINC000192157477 497016908 /nfs/dbraw/zinc/01/69/08/497016908.db2.gz RAACXKZQDRNXRL-SJORKVTESA-N 1 1 352.519 3.243 10 30 FGEEMO CC[N@@H+](CC(=O)OC(C)(C)C)C1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000192240592 497045408 /nfs/dbraw/zinc/04/54/08/497045408.db2.gz UCWIWHFWZORWNM-UHFFFAOYSA-N 1 1 372.513 3.203 10 30 FGEEMO Cc1cc(C)c(C#N)c(N2CCC[C@@H]([N@H+](C)CC(=O)OC(C)(C)C)CC2)n1 ZINC000192267385 497056351 /nfs/dbraw/zinc/05/63/51/497056351.db2.gz BXAWDYMPVCENBI-QGZVFWFLSA-N 1 1 372.513 3.203 10 30 FGEEMO Cc1cc(C)c(C#N)c(N2CCC[C@@H]([N@@H+](C)CC(=O)OC(C)(C)C)CC2)n1 ZINC000192267385 497056355 /nfs/dbraw/zinc/05/63/55/497056355.db2.gz BXAWDYMPVCENBI-QGZVFWFLSA-N 1 1 372.513 3.203 10 30 FGEEMO COc1ccc(CN2CC[C@H](C[N@@H+](C)Cc3scnc3C)C2)cc1C#N ZINC000190467886 497491350 /nfs/dbraw/zinc/49/13/50/497491350.db2.gz IOCABMQSTVLBBZ-QGZVFWFLSA-N 1 1 370.522 3.286 10 30 FGEEMO COc1ccc(C[N@@H+]2CC[C@H](CN(C)Cc3scnc3C)C2)cc1C#N ZINC000190467886 497491356 /nfs/dbraw/zinc/49/13/56/497491356.db2.gz IOCABMQSTVLBBZ-QGZVFWFLSA-N 1 1 370.522 3.286 10 30 FGEEMO COc1ccc(C[N@H+]2CC[C@H](CN(C)Cc3scnc3C)C2)cc1C#N ZINC000190467886 497491362 /nfs/dbraw/zinc/49/13/62/497491362.db2.gz IOCABMQSTVLBBZ-QGZVFWFLSA-N 1 1 370.522 3.286 10 30 FGEEMO CN(CC(=O)OC(C)(C)C)[C@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000190496656 497505116 /nfs/dbraw/zinc/50/51/16/497505116.db2.gz WLCUXMWSUNHISJ-IBGZPJMESA-N 1 1 357.498 3.186 10 30 FGEEMO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000245858216 497552319 /nfs/dbraw/zinc/55/23/19/497552319.db2.gz PORIWCUHKWFHSP-QFBILLFUSA-N 1 1 363.465 3.337 10 30 FGEEMO Cc1nccn1C[C@H]1CCC[N@@H+]1[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000245935721 497577535 /nfs/dbraw/zinc/57/75/35/497577535.db2.gz KWCTXMZUIBMAOK-CXAGYDPISA-N 1 1 371.872 3.208 10 30 FGEEMO N#CC1(C(=O)N[C@@H]2CC[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)CCCCC1 ZINC000381854128 499545358 /nfs/dbraw/zinc/54/53/58/499545358.db2.gz LOPAHFNYUWAAPI-XUVXKRRUSA-N 1 1 351.494 3.487 10 30 FGEEMO C=C(Br)CN1CCC([N@@H+](CC)CC(=O)OC(C)(C)C)CC1 ZINC000190360279 712812840 /nfs/dbraw/zinc/81/28/40/712812840.db2.gz POPRBKOCHRZIAT-UHFFFAOYSA-N 1 1 361.324 3.023 10 30 FGEEMO N#Cc1ccc(Br)c(C[N@@H+]2CC[C@@H](n3cc(C4CC4)nn3)C2)c1 ZINC000931123332 760784507 /nfs/dbraw/zinc/78/45/07/760784507.db2.gz DSTHIVCTWLPWBC-OAHLLOKOSA-N 1 1 372.270 3.237 10 30 FGEEMO N#Cc1ccc(Br)c(C[N@H+]2CC[C@@H](n3cc(C4CC4)nn3)C2)c1 ZINC000931123332 760784511 /nfs/dbraw/zinc/78/45/11/760784511.db2.gz DSTHIVCTWLPWBC-OAHLLOKOSA-N 1 1 372.270 3.237 10 30 FGEEMO C=CCc1cc(C[N@H+]2CCC[C@@H](Cc3noc(C)n3)C2)cc(OC)c1O ZINC000092813916 494762394 /nfs/dbraw/zinc/76/23/94/494762394.db2.gz FSBBZPCODPCHLU-HNNXBMFYSA-N 1 1 357.454 3.275 10 30 FGEEMO CCc1[nH+]ccn1[C@H]1CCCN(C(=O)CSCc2ccc(C#N)cc2)C1 ZINC000109675325 494905136 /nfs/dbraw/zinc/90/51/36/494905136.db2.gz HSJFYXMOOIXMJK-SFHVURJKSA-N 1 1 368.506 3.414 10 30 FGEEMO Cc1cccc(NC[C@@H]2CC[N@@H+](CCC(=O)Nc3cccc(C#N)c3)C2)n1 ZINC000103473964 495238671 /nfs/dbraw/zinc/23/86/71/495238671.db2.gz LBUPOUATIVUSHR-SFHVURJKSA-N 1 1 363.465 3.024 10 30 FGEEMO COc1ccc(C[N@@H+](C)C[C@H](c2cccs2)N2CCOCC2)cc1C#N ZINC000135053645 495244908 /nfs/dbraw/zinc/24/49/08/495244908.db2.gz OLFINKWEVJGOOT-GOSISDBHSA-N 1 1 371.506 3.134 10 30 FGEEMO C[N@@H+](Cc1cccc(OCCCC#N)c1)[C@H]1CCCN(c2cccnn2)C1 ZINC000120195992 495325913 /nfs/dbraw/zinc/32/59/13/495325913.db2.gz RHEJFPHJNQTYSO-IBGZPJMESA-N 1 1 365.481 3.260 10 30 FGEEMO C=CCOc1ccc(C[N@@H+](C)[C@H]2CCCN(c3cccnn3)C2)cc1OC ZINC000120221011 495330664 /nfs/dbraw/zinc/33/06/64/495330664.db2.gz FAZMNFLNISIADB-SFHVURJKSA-N 1 1 368.481 3.151 10 30 FGEEMO C=CCC[C@H](NC(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1)c1ccccc1 ZINC000131058401 495486836 /nfs/dbraw/zinc/48/68/36/495486836.db2.gz MNKCDJLISWHROW-YZGWKJHDSA-N 1 1 357.498 3.056 10 30 FGEEMO Cn1cc(C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)c(-c2ccc(C#N)cc2)n1 ZINC000180184974 495896050 /nfs/dbraw/zinc/89/60/50/495896050.db2.gz FYOOJMWZXDKGBC-TZIWHRDSSA-N 1 1 350.466 3.086 10 30 FGEEMO CC(C)C[N@H+]1CCC[C@@H]1CNCc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180339699 495958316 /nfs/dbraw/zinc/95/83/16/495958316.db2.gz KPVQDSQUMBKYBD-HXUWFJFHSA-N 1 1 351.498 3.169 10 30 FGEEMO CC(C)CN1CCC[C@@H]1C[NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180339699 495958321 /nfs/dbraw/zinc/95/83/21/495958321.db2.gz KPVQDSQUMBKYBD-HXUWFJFHSA-N 1 1 351.498 3.169 10 30 FGEEMO CCOCC[N@H+]1CCN(C(=O)N[C@@H](CCC#N)c2ccccc2)C[C@@H]1CC ZINC000160599180 496001094 /nfs/dbraw/zinc/00/10/94/496001094.db2.gz AUBMKTALLMITIE-PMACEKPBSA-N 1 1 372.513 3.174 10 30 FGEEMO Cn1cc([C@@H]2CCC[N@@H+]2CC(=O)c2cn(CCC#N)c3ccccc23)cn1 ZINC000173314947 496639515 /nfs/dbraw/zinc/63/95/15/496639515.db2.gz ZYONGEABTFRUGC-IBGZPJMESA-N 1 1 361.449 3.308 10 30 FGEEMO Cn1cc([C@@H]2CCC[N@H+]2CC(=O)c2cn(CCC#N)c3ccccc23)cn1 ZINC000173314947 496639521 /nfs/dbraw/zinc/63/95/21/496639521.db2.gz ZYONGEABTFRUGC-IBGZPJMESA-N 1 1 361.449 3.308 10 30 FGEEMO C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000247346378 496842075 /nfs/dbraw/zinc/84/20/75/496842075.db2.gz XWBBFMLKEDTYSR-ZWOKBUDYSA-N 1 1 362.539 3.278 10 30 FGEEMO C[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000247523230 496880787 /nfs/dbraw/zinc/88/07/87/496880787.db2.gz WWYWJRDWXKOWKU-WBVHZDCISA-N 1 1 365.433 3.039 10 30 FGEEMO Cc1cc(C)c(C#N)c(N2CCC[C@H]([N@H+](C)CC(=O)OC(C)(C)C)CC2)n1 ZINC000192267376 497055792 /nfs/dbraw/zinc/05/57/92/497055792.db2.gz BXAWDYMPVCENBI-KRWDZBQOSA-N 1 1 372.513 3.203 10 30 FGEEMO Cc1cc(C)c(C#N)c(N2CCC[C@H]([N@@H+](C)CC(=O)OC(C)(C)C)CC2)n1 ZINC000192267376 497055797 /nfs/dbraw/zinc/05/57/97/497055797.db2.gz BXAWDYMPVCENBI-KRWDZBQOSA-N 1 1 372.513 3.203 10 30 FGEEMO CCN(C[C@@H](C)C#N)C(=O)C[NH2+][C@H](C)c1ccccc1Br ZINC000181569042 705799233 /nfs/dbraw/zinc/79/92/33/705799233.db2.gz ZLVSYJPTCDZPQL-QWHCGFSZSA-N 1 1 352.276 3.108 10 30 FGEEMO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cc(Br)c2c(c1)OCCCO2 ZINC000061891789 493998439 /nfs/dbraw/zinc/99/84/39/493998439.db2.gz DBHBDNFHWDVTSC-JSGCOSHPSA-N 1 1 351.244 3.392 10 30 FGEEMO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000127829585 495004888 /nfs/dbraw/zinc/00/48/88/495004888.db2.gz YNCUQSNAVYRSRN-HOTGVXAUSA-N 1 1 362.543 3.454 10 30 FGEEMO CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000127829585 495004892 /nfs/dbraw/zinc/00/48/92/495004892.db2.gz YNCUQSNAVYRSRN-HOTGVXAUSA-N 1 1 362.543 3.454 10 30 FGEEMO Cc1nc(NC(=O)[C@H](Cc2ccccc2)[NH+](C)C)sc1SCC#N ZINC000106458861 495457820 /nfs/dbraw/zinc/45/78/20/495457820.db2.gz GHJMXEOTCRBSEM-AWEZNQCLSA-N 1 1 360.508 3.179 10 30 FGEEMO CC[C@H]1CN(CC#Cc2ccc(C(F)(F)F)cc2)CC[N@H+]1CCOC ZINC000177132121 495940318 /nfs/dbraw/zinc/94/03/18/495940318.db2.gz ZPRNMANPPKQRJS-SFHVURJKSA-N 1 1 354.416 3.100 10 30 FGEEMO CC[C@H]1C[N@H+]2CCC[C@@H]2CN1CC(=O)c1cn(CCC#N)c2ccccc12 ZINC000177184954 495966189 /nfs/dbraw/zinc/96/61/89/495966189.db2.gz FDAVHXBLIHAAJS-ZWKOTPCHSA-N 1 1 364.493 3.296 10 30 FGEEMO CC[C@H]1C[N@H+]2CCC[C@@H]2CN1Cc1ccc(OC)c(OCCCC#N)c1 ZINC000184054465 496219983 /nfs/dbraw/zinc/21/99/83/496219983.db2.gz AVSHOAUETHBGRN-RBUKOAKNSA-N 1 1 357.498 3.436 10 30 FGEEMO C=C(C)COc1cc(C[NH2+][C@H](C)c2nnc3n2CCCC3)ccc1OC ZINC000173361683 496659802 /nfs/dbraw/zinc/65/98/02/496659802.db2.gz QXYKKDKTMHCNLS-OAHLLOKOSA-N 1 1 356.470 3.429 10 30 FGEEMO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCC[C@@H](c2nc(C(C)C)cs2)C1 ZINC000247115040 496783211 /nfs/dbraw/zinc/78/32/11/496783211.db2.gz 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C#CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1ccc(C)cc1C ZINC000036099028 518311116 /nfs/dbraw/zinc/31/11/16/518311116.db2.gz JMMIMLRQVDACAD-JOCHJYFZSA-N 1 1 355.453 3.455 10 30 FGEEMO C=CCC[C@@H](C[NH+]1CCN(C(C)=O)CC1)Oc1nccc2ccccc21 ZINC000072480331 518711586 /nfs/dbraw/zinc/71/15/86/518711586.db2.gz BXTVSCPLSFZXBG-IBGZPJMESA-N 1 1 353.466 3.113 10 30 FGEEMO Cc1nc(C[C@H]2CCC[N@H+](Cc3ccc(N(C)CCC#N)cc3)C2)no1 ZINC000092814140 494762277 /nfs/dbraw/zinc/76/22/77/494762277.db2.gz WUJILSHOIKUXFA-GOSISDBHSA-N 1 1 353.470 3.183 10 30 FGEEMO C=CCOc1ccc(CN2CCC[N@H+](Cc3cnn(C)c3)CC2)cc1Cl ZINC000121542879 494796952 /nfs/dbraw/zinc/79/69/52/494796952.db2.gz JXHVOVNFRUUWHG-UHFFFAOYSA-N 1 1 374.916 3.346 10 30 FGEEMO C=CCOc1ccc(C[N@H+]2CCCN(Cc3cnn(C)c3)CC2)cc1Cl ZINC000121542879 494796962 /nfs/dbraw/zinc/79/69/62/494796962.db2.gz JXHVOVNFRUUWHG-UHFFFAOYSA-N 1 1 374.916 3.346 10 30 FGEEMO C=CCOc1ccc(C[N@@H+]2CCCN(Cc3cnn(C)c3)CC2)cc1Cl ZINC000121542879 494796968 /nfs/dbraw/zinc/79/69/68/494796968.db2.gz 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FGEEMO N#Cc1ccccc1COc1ccc(C(=O)N2CC[N@H+]3CCC[C@H]3C2)cc1 ZINC000195332256 496892935 /nfs/dbraw/zinc/89/29/35/496892935.db2.gz OCBZZGGQTHYCLZ-FQEVSTJZSA-N 1 1 361.445 3.057 10 30 FGEEMO C=CCC[C@H](NC(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](CC)C1)c1ccccc1 ZINC000248493662 497025820 /nfs/dbraw/zinc/02/58/20/497025820.db2.gz PKIKTDIWOMRZFO-SXLOBPIMSA-N 1 1 359.514 3.181 10 30 FGEEMO CN(CC(=O)OC(C)(C)C)[C@@H]1CCC[N@@H+](CCCC(C)(C)C#N)CC1 ZINC000190497968 497505078 /nfs/dbraw/zinc/50/50/78/497505078.db2.gz TXVYLSXVZNJRCW-QGZVFWFLSA-N 1 1 351.535 3.444 10 30 FGEEMO C=CCOc1ccc(CN2CCC[C@@H]([N@@H+](C)CC(=O)[O-])CC2)cc1Cl ZINC000263495680 497791404 /nfs/dbraw/zinc/79/14/04/497791404.db2.gz JQEUBKRZSLHCAN-MRXNPFEDSA-N 1 1 366.889 3.276 10 30 FGEEMO C[C@@]1(CNc2ccc([N+](=O)[O-])c(C#N)n2)CCC[N@H+]1Cc1ccccc1 ZINC000302749278 498558387 /nfs/dbraw/zinc/55/83/87/498558387.db2.gz URGAXIFMGFFNHW-IBGZPJMESA-N 1 1 351.410 3.328 10 30 FGEEMO Cc1cc(NC[C@H]2C[N@@H+](Cc3ccccc3)CCCO2)c(C#N)c(C)n1 ZINC000302800104 498579842 /nfs/dbraw/zinc/57/98/42/498579842.db2.gz SMONTBOGSYENKT-IBGZPJMESA-N 1 1 350.466 3.273 10 30 FGEEMO C[N@H+](Cc1ccc(C#N)s1)C[C@@H]1C[C@H](F)CN1Cc1nccs1 ZINC000328635038 498884134 /nfs/dbraw/zinc/88/41/34/498884134.db2.gz NCKMECOWRWIQGI-STQMWFEESA-N 1 1 350.488 3.121 10 30 FGEEMO CNC(=O)c1ccc([C@H]2CCCC[N@@H+]2Cc2cccc(C(=O)NC)c2)n1C ZINC000328644078 518570755 /nfs/dbraw/zinc/57/07/55/518570755.db2.gz RQDQWZLHDVXBDO-GOSISDBHSA-N 1 1 368.481 3.046 10 30 FGEEMO CNC(=O)c1ccc([C@H]2CCCC[N@H+]2Cc2cccc(C(=O)NC)c2)n1C ZINC000328644078 518570765 /nfs/dbraw/zinc/57/07/65/518570765.db2.gz RQDQWZLHDVXBDO-GOSISDBHSA-N 1 1 368.481 3.046 10 30 FGEEMO C=C(Cl)COc1ccc([C@H](C)[NH2+]C[C@@H](O)CN2CCCCC2)cc1 ZINC000151345531 704920263 /nfs/dbraw/zinc/92/02/63/704920263.db2.gz HSOGJYRXIOLOMA-FUHWJXTLSA-N 1 1 352.906 3.315 10 30 FGEEMO Cc1c(C(=O)Nc2ccc(Cl)cc2)oc2c1C(=NNC(N)=[NH2+])CCC2 ZINC000040824911 208271524 /nfs/dbraw/zinc/27/15/24/208271524.db2.gz UTNQXYLOZHBMGR-WSDLNYQXSA-N 1 1 359.817 3.017 10 30 FGEEMO N#Cc1ccsc1NC(=O)C[N@H+]1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000072867214 494272304 /nfs/dbraw/zinc/27/23/04/494272304.db2.gz MUIQGHGKVXXMTD-IRXDYDNUSA-N 1 1 355.463 3.146 10 30 FGEEMO N#Cc1ccsc1NC(=O)C[N@@H+]1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000072867214 494272306 /nfs/dbraw/zinc/27/23/06/494272306.db2.gz MUIQGHGKVXXMTD-IRXDYDNUSA-N 1 1 355.463 3.146 10 30 FGEEMO C=CCN(CC=C)C(=O)c1ccc(NC(=O)N[C@@H]2CCC[N@H+](CC)C2)cc1 ZINC000056752837 494556542 /nfs/dbraw/zinc/55/65/42/494556542.db2.gz MBBQYANAZJSBNQ-LJQANCHMSA-N 1 1 370.497 3.107 10 30 FGEEMO CCc1[nH+]ccn1[C@@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000106217352 495434874 /nfs/dbraw/zinc/43/48/74/495434874.db2.gz GCXOPGIUEYYXPT-MRXNPFEDSA-N 1 1 371.872 3.246 10 30 FGEEMO CCOc1ccc(C#N)cc1NC(=O)N1CCC[C@H]1Cn1cc[nH+]c1C ZINC000176921590 495842304 /nfs/dbraw/zinc/84/23/04/495842304.db2.gz IYFCLHKGNZIJRT-INIZCTEOSA-N 1 1 353.426 3.158 10 30 FGEEMO N#Cc1ccccc1OCc1ccc(C(=O)N2CC[N@@H+]3CCCC[C@H]3C2)o1 ZINC000195053097 496804869 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30 FGEEMO CCN(CC(=O)OC(C)(C)C)C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000190352456 497447983 /nfs/dbraw/zinc/44/79/83/497447983.db2.gz URCWLABZJAJHOC-UHFFFAOYSA-N 1 1 357.498 3.186 10 30 FGEEMO C[N@H+](Cc1cccnc1)C[C@H]1CCN(C(=O)c2ccc(C3(C#N)CC3)cc2)C1 ZINC000190622466 497549873 /nfs/dbraw/zinc/54/98/73/497549873.db2.gz HLRLYDWDPTZTBA-LJQANCHMSA-N 1 1 374.488 3.231 10 30 FGEEMO CCOCC[N@H+]1CCN(C(=O)N[C@H](CCC#N)c2ccccc2)C[C@@H]1CC ZINC000246278989 497682313 /nfs/dbraw/zinc/68/23/13/497682313.db2.gz AUBMKTALLMITIE-VQTJNVASSA-N 1 1 372.513 3.174 10 30 FGEEMO Cc1ncsc1C[N@@H+](C)C[C@H]1CCN(c2cc(C)nc(C)c2C#N)C1 ZINC000328627089 498881824 /nfs/dbraw/zinc/88/18/24/498881824.db2.gz FUVJNXKXDNUPAY-MRXNPFEDSA-N 1 1 355.511 3.293 10 30 FGEEMO CC[N@@H+]1CCO[C@@H](CNC(=O)[C@]2(C)CCC(=O)NC2)[C@@H]1c1ccccc1 ZINC000329062694 499030615 /nfs/dbraw/zinc/03/06/15/499030615.db2.gz NYNCNUGGLQQOOZ-XKGZKEIXSA-N 1 1 359.470 3.162 10 30 FGEEMO CC[N@H+]1CCO[C@@H](CNC(=O)[C@]2(C)CCC(=O)NC2)[C@@H]1c1ccccc1 ZINC000329062694 499030620 /nfs/dbraw/zinc/03/06/20/499030620.db2.gz NYNCNUGGLQQOOZ-XKGZKEIXSA-N 1 1 359.470 3.162 10 30 FGEEMO C=CCC[C@H](C[NH+]1CCN(C(C)=O)CC1)Oc1nccc2ccccc21 ZINC000072480330 518721223 /nfs/dbraw/zinc/72/12/23/518721223.db2.gz BXTVSCPLSFZXBG-LJQANCHMSA-N 1 1 353.466 3.113 10 30 FGEEMO