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(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1O ZINC000100547854 518448931 /nfs/dbraw/zinc/44/89/31/518448931.db2.gz JGTUIAWDPWRSRL-QOMWVZHYSA-N 1 1 385.511 4.523 40 30 GJEBMO CN(C)c1ccc(/C=N/c2ccc3c(c2)[C@@H]([NH+]2CCOCC2)c2ccccc2-3)cc1 ZINC000017147039 522135094 /nfs/dbraw/zinc/13/50/94/522135094.db2.gz BIDJESMOYAKGJB-UPJKQUEQSA-N 1 1 397.522 4.905 40 30 GJEBMO N#Cc1c(NC(=O)NC2CCCCC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000014162807 570878607 /nfs/dbraw/zinc/87/86/07/570878607.db2.gz BRNJKGYORMULAK-UHFFFAOYSA-N 1 1 394.544 4.632 40 30 GJEBMO N#Cc1c(NC(=O)NC2CCCCC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000014162807 570878609 /nfs/dbraw/zinc/87/86/09/570878609.db2.gz BRNJKGYORMULAK-UHFFFAOYSA-N 1 1 394.544 4.632 40 30 GJEBMO OC(C=C([NH2+]Nc1ccccc1)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000005062842 204109029 /nfs/dbraw/zinc/10/90/29/204109029.db2.gz IRZXGKZQUKSGNS-VULFUBBASA-N 1 1 394.290 4.888 40 30 GJEBMO OC(C=C([NH2+]Nc1ccccc1)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000017000278 527504061 /nfs/dbraw/zinc/50/40/61/527504061.db2.gz IRZXGKZQUKSGNS-WGARJPEWSA-N 1 1 394.290 4.888 40 30 GJEBMO Cc1cc2c(cc1/C=[NH+]\NC(=S)Nc1ccccc1)C(C)=CC(C)(C)N2C ZINC000208455384 570259660 /nfs/dbraw/zinc/25/96/60/570259660.db2.gz XSHIFYFDEAHNCY-UCQKPKSFSA-N 1 1 378.545 4.947 40 30 GJEBMO Cc1ccc(CCC[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295433 570718271 /nfs/dbraw/zinc/71/82/71/570718271.db2.gz ZEQRXGANYMYVHQ-IBGZPJMESA-N 1 1 393.516 4.825 40 30 GJEBMO Cc1ccc(CCC[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295433 570718272 /nfs/dbraw/zinc/71/82/72/570718272.db2.gz ZEQRXGANYMYVHQ-IBGZPJMESA-N 1 1 393.516 4.825 40 30 GJEBMO COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000013510132 523437735 /nfs/dbraw/zinc/43/77/35/523437735.db2.gz CUJQKPIQOCCCCD-OLOMBUGUSA-N 1 1 394.559 4.811 40 30 GJEBMO Cc1ccc(CCC[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585295204 570718434 /nfs/dbraw/zinc/71/84/34/570718434.db2.gz PRJVIFVRIWGKRK-QFIPXVFZSA-N 1 1 387.487 4.763 40 30 GJEBMO COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000013510138 523438443 /nfs/dbraw/zinc/43/84/43/523438443.db2.gz CUJQKPIQOCCCCD-YMKSCNMDSA-N 1 1 394.559 4.811 40 30 GJEBMO C[C@@H]1CN(Cc2ccccc2F)CC[N@H+]1Cc1ccc(C#Cc2ccccc2)cc1 ZINC000057731490 525015355 /nfs/dbraw/zinc/01/53/55/525015355.db2.gz ZLIJMLXQVBSZFM-JOCHJYFZSA-N 1 1 398.525 4.932 40 30 GJEBMO C[C@@H]1CN(Cc2ccccc2F)CC[N@@H+]1Cc1cccc(C#Cc2ccccc2)c1 ZINC000057731497 525016227 /nfs/dbraw/zinc/01/62/27/525016227.db2.gz KLNIQNDJPYMJFC-JOCHJYFZSA-N 1 1 398.525 4.932 40 30 GJEBMO C[C@@H]1CN(Cc2ccccc2F)CC[N@H+]1Cc1cccc(C#Cc2ccccc2)c1 ZINC000057731497 525016238 /nfs/dbraw/zinc/01/62/38/525016238.db2.gz KLNIQNDJPYMJFC-JOCHJYFZSA-N 1 1 398.525 4.932 40 30 GJEBMO N#Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)C2)c1 ZINC000225907064 206084727 /nfs/dbraw/zinc/08/47/27/206084727.db2.gz RQYMLKBIDHRLNZ-MRXNPFEDSA-N 1 1 388.298 4.716 40 30 GJEBMO N#Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c1 ZINC000225907064 206084731 /nfs/dbraw/zinc/08/47/31/206084731.db2.gz RQYMLKBIDHRLNZ-MRXNPFEDSA-N 1 1 388.298 4.716 40 30 GJEBMO CC1=C[C@@H](C[N@@H+](C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000030882805 560089675 /nfs/dbraw/zinc/08/96/75/560089675.db2.gz SCMJVHDBYPPNOP-FKBYEOEOSA-N 1 1 392.547 4.979 40 30 biogenic,in-vitro GJEBMO C/[NH+]=C1\Sc2nc3c(cc2CN1C1CCCCC1)c(C)nn3-c1ccccc1 ZINC000257316776 570780798 /nfs/dbraw/zinc/78/07/98/570780798.db2.gz VGYSLQXWIXIQPS-FCQUAONHSA-N 1 1 391.544 4.955 40 30 GJEBMO CCCCCCCCN(CCO)CCC[N@H+](CCO)CCCCCCCC ZINC000100923875 211394820 /nfs/dbraw/zinc/39/48/20/211394820.db2.gz VJWNKZBMXNLXCY-UHFFFAOYSA-N 1 1 386.665 4.686 40 30 GJEBMO CCCCCCCCN(CCO)CCC[N@@H+](CCO)CCCCCCCC ZINC000100923875 211394823 /nfs/dbraw/zinc/39/48/23/211394823.db2.gz VJWNKZBMXNLXCY-UHFFFAOYSA-N 1 1 386.665 4.686 40 30 GJEBMO CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCCCC3)sc2C1 ZINC000014194715 570295345 /nfs/dbraw/zinc/29/53/45/570295345.db2.gz ORZOIMQPXDRABH-INIZCTEOSA-N 1 1 387.593 4.975 40 30 GJEBMO Cc1ccc(CCC[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295434 570718988 /nfs/dbraw/zinc/71/89/88/570718988.db2.gz ZEQRXGANYMYVHQ-LJQANCHMSA-N 1 1 393.516 4.825 40 30 GJEBMO Cc1ccc(CCC[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295434 570718994 /nfs/dbraw/zinc/71/89/94/570718994.db2.gz ZEQRXGANYMYVHQ-LJQANCHMSA-N 1 1 393.516 4.825 40 30 GJEBMO C=CCn1cc(C[N@@H+]2CCN(Cc3ccccc3F)C[C@H]2C)c2ccccc21 ZINC000057731473 519277295 /nfs/dbraw/zinc/27/72/95/519277295.db2.gz UUWKZDMNRYJPFN-LJQANCHMSA-N 1 1 377.507 4.673 40 30 GJEBMO CC1(C)C[C@H]2O[C@H](C[N+](=O)Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2C1 ZINC000004292823 520573237 /nfs/dbraw/zinc/57/32/37/520573237.db2.gz YINQVQUHCLYEIF-MLRWUPGOSA-N 1 1 379.500 4.557 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000005807723 521723578 /nfs/dbraw/zinc/72/35/78/521723578.db2.gz YEYLFNINCAFXLC-FEEMEASMSA-N 1 1 389.539 4.672 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C/c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000104317431 570301259 /nfs/dbraw/zinc/30/12/59/570301259.db2.gz HZOCZWZBYRGSCV-LKPPXKMKSA-N 1 1 389.539 4.672 40 30 GJEBMO C/C(=N\N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1O ZINC000019626208 571022327 /nfs/dbraw/zinc/02/23/27/571022327.db2.gz JGTUIAWDPWRSRL-LHLOQNFPSA-N 1 1 385.511 4.523 40 30 GJEBMO C=CCOc1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000030940494 209179515 /nfs/dbraw/zinc/17/95/15/209179515.db2.gz YFKZBWADHKERKI-GOSISDBHSA-N 1 1 384.907 4.756 40 30 GJEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585295312 570278678 /nfs/dbraw/zinc/27/86/78/570278678.db2.gz UMFRITHFILRQBU-HSZRJFAPSA-N 1 1 394.482 4.910 40 30 GJEBMO COc1ccccc1N1CC[NH+]([C@@H]2CCCCCCCCCC/C2=N/O)CC1 ZINC000104860905 537069005 /nfs/dbraw/zinc/06/90/05/537069005.db2.gz AMYYZRYNOUGJFK-SSXUBFHHSA-N 1 1 387.568 4.931 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C\c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000104317426 570301144 /nfs/dbraw/zinc/30/11/44/570301144.db2.gz HZOCZWZBYRGSCV-BNJOWKJMSA-N 1 1 389.539 4.672 40 30 GJEBMO Cc1ccc(CCC[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585295203 570717185 /nfs/dbraw/zinc/71/71/85/570717185.db2.gz PRJVIFVRIWGKRK-JOCHJYFZSA-N 1 1 387.487 4.763 40 30 GJEBMO COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000004729025 570991264 /nfs/dbraw/zinc/99/12/64/570991264.db2.gz CUJQKPIQOCCCCD-NOCVOGCJSA-N 1 1 394.559 4.811 40 30 GJEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585295294 570717070 /nfs/dbraw/zinc/71/70/70/570717070.db2.gz TXUOQTIJNGHNFR-QHCPKHFHSA-N 1 1 394.482 4.910 40 30 GJEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)n2)cn1 ZINC000585295417 570718267 /nfs/dbraw/zinc/71/82/67/570718267.db2.gz YQRBDVKJMDNUCM-QHCPKHFHSA-N 1 1 394.482 4.910 40 30 GJEBMO C=CCOc1cccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c1 ZINC000030940665 209179754 /nfs/dbraw/zinc/17/97/54/209179754.db2.gz IQZKSHZSSJGOBQ-GOSISDBHSA-N 1 1 384.907 4.756 40 30 GJEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585295313 570718650 /nfs/dbraw/zinc/71/86/50/570718650.db2.gz UMFRITHFILRQBU-QHCPKHFHSA-N 1 1 394.482 4.910 40 30 GJEBMO CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCCCC3)sc2C1 ZINC000014194714 570879692 /nfs/dbraw/zinc/87/96/92/570879692.db2.gz ORZOIMQPXDRABH-MRXNPFEDSA-N 1 1 387.593 4.975 40 30 GJEBMO C#CC[N@H+](C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C ZINC000096617450 518254416 /nfs/dbraw/zinc/25/44/16/518254416.db2.gz UDHVVHDUEDKCHO-ZJOUEHCJSA-N 1 1 395.522 4.838 40 30 biogenic,in-vitro GJEBMO O=[N+]([O-])c1ccc(/C=N\CCCCCC/[NH+]=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104063649 527346234 /nfs/dbraw/zinc/34/62/34/527346234.db2.gz IDCYZFYGYYOLTF-BMJUYKDLSA-N 1 1 382.420 4.601 40 30 GJEBMO CN(C)c1ccc(/C=N\c2ccc3c(c2)[C@@H]([NH+]2CCOCC2)c2ccccc2-3)cc1 ZINC000104322119 570301164 /nfs/dbraw/zinc/30/11/64/570301164.db2.gz BIDJESMOYAKGJB-QUCUAOCBSA-N 1 1 397.522 4.905 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000008665811 570537149 /nfs/dbraw/zinc/53/71/49/570537149.db2.gz FRUBACZOYHZTKA-UKBJSLCMSA-N 1 1 389.539 4.672 40 30 GJEBMO OC(C=C(Cc1ccccc1)[NH2+]Nc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000017002730 527503554 /nfs/dbraw/zinc/50/35/54/527503554.db2.gz OAHPSSAZMQFCQH-CVKSISIWSA-N 1 1 390.327 4.943 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000059365230 521723755 /nfs/dbraw/zinc/72/37/55/521723755.db2.gz YEYLFNINCAFXLC-UKBJSLCMSA-N 1 1 389.539 4.672 40 30 GJEBMO CCCc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585295282 570275309 /nfs/dbraw/zinc/27/53/09/570275309.db2.gz SSVCZXJRRWXOHU-JOCHJYFZSA-N 1 1 387.487 4.974 40 30 GJEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)n2)cn1 ZINC000585295416 570717342 /nfs/dbraw/zinc/71/73/42/570717342.db2.gz YQRBDVKJMDNUCM-HSZRJFAPSA-N 1 1 394.482 4.910 40 30 GJEBMO COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000004729026 570991498 /nfs/dbraw/zinc/99/14/98/570991498.db2.gz CUJQKPIQOCCCCD-IXJZBSLMSA-N 1 1 394.559 4.811 40 30 GJEBMO C=CCN1CCc2cc(C[N@H+](Cc3ccncc3)Cc3ccc(OC)cc3)ccc21 ZINC000013570267 518869527 /nfs/dbraw/zinc/86/95/27/518869527.db2.gz MCGPKQODSMSWMF-UHFFFAOYSA-N 1 1 399.538 4.841 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000059365232 521723531 /nfs/dbraw/zinc/72/35/31/521723531.db2.gz YEYLFNINCAFXLC-HDCGCMCLSA-N 1 1 389.539 4.672 40 30 GJEBMO O=[N+]([O-])c1ccc(/C=N/CCCCCC/[NH+]=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017376601 527344258 /nfs/dbraw/zinc/34/42/58/527344258.db2.gz IDCYZFYGYYOLTF-KBNZVFGVSA-N 1 1 382.420 4.601 40 30 GJEBMO O=[N+]([O-])c1ccc(/C=[NH+]/CCCCCC/N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017376601 527344264 /nfs/dbraw/zinc/34/42/64/527344264.db2.gz IDCYZFYGYYOLTF-KBNZVFGVSA-N 1 1 382.420 4.601 40 30 GJEBMO C=CCOc1c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(C)cc2)C3)cccc1OC ZINC000012345904 570236692 /nfs/dbraw/zinc/23/66/92/570236692.db2.gz DGRTUJASLHDSSW-OFFJZUQKSA-N 1 1 393.527 4.583 40 30 GJEBMO O=[N+]([O-])c1ccc(/C=N/CCCCCC/[NH+]=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104063654 527344803 /nfs/dbraw/zinc/34/48/03/527344803.db2.gz IDCYZFYGYYOLTF-YHARCJFQSA-N 1 1 382.420 4.601 40 30 GJEBMO C=CCOc1cccc(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c1 ZINC000030940668 212110088 /nfs/dbraw/zinc/11/00/88/212110088.db2.gz IQZKSHZSSJGOBQ-SFHVURJKSA-N 1 1 384.907 4.756 40 30 GJEBMO C=CCc1cc(C[N@H+]2CCC[C@@H](c3cc4cccnc4[nH]3)C2)cc(OC)c1OC ZINC000019549463 519129085 /nfs/dbraw/zinc/12/90/85/519129085.db2.gz FWAOPUPUEDJFAP-HXUWFJFHSA-N 1 1 391.515 4.688 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000059365229 521723807 /nfs/dbraw/zinc/72/38/07/521723807.db2.gz YEYLFNINCAFXLC-ZOHNSAKHSA-N 1 1 389.539 4.672 40 30 GJEBMO CN(C)c1ccc(/C=N\c2ccc3c(c2)[C@H]([NH+]2CCOCC2)c2ccccc2-3)cc1 ZINC000104322113 570301189 /nfs/dbraw/zinc/30/11/89/570301189.db2.gz BIDJESMOYAKGJB-CZSIZBGPSA-N 1 1 397.522 4.905 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000104316012 570301295 /nfs/dbraw/zinc/30/12/95/570301295.db2.gz FRUBACZOYHZTKA-ZOHNSAKHSA-N 1 1 389.539 4.672 40 30 GJEBMO C=CCc1cc(C[N@H+]2CCC[C@H](c3cc4cccnc4[nH]3)C2)cc(OC)c1OC ZINC000019549465 519130319 /nfs/dbraw/zinc/13/03/19/519130319.db2.gz FWAOPUPUEDJFAP-FQEVSTJZSA-N 1 1 391.515 4.688 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000005807725 521723840 /nfs/dbraw/zinc/72/38/40/521723840.db2.gz FRUBACZOYHZTKA-FEEMEASMSA-N 1 1 389.539 4.672 40 30 GJEBMO C=CCOc1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000030940497 570311429 /nfs/dbraw/zinc/31/14/29/570311429.db2.gz YFKZBWADHKERKI-SFHVURJKSA-N 1 1 384.907 4.756 40 30 GJEBMO CN(C)c1ccc(/C=N/c2ccc3c(c2)[C@H]([NH+]2CCOCC2)c2ccccc2-3)cc1 ZINC000017147042 522135134 /nfs/dbraw/zinc/13/51/34/522135134.db2.gz BIDJESMOYAKGJB-HNXXGLCESA-N 1 1 397.522 4.905 40 30 GJEBMO C=CCC1(CC=C)CC[N@H+]1Cc1nc(-c2cccnc2OC2CCCCC2)no1 ZINC000012365439 518689418 /nfs/dbraw/zinc/68/94/18/518689418.db2.gz GWZFKAWVRGJTTJ-UHFFFAOYSA-N 1 1 394.519 4.940 40 30 GJEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585295293 570718743 /nfs/dbraw/zinc/71/87/43/570718743.db2.gz TXUOQTIJNGHNFR-HSZRJFAPSA-N 1 1 394.482 4.910 40 30 GJEBMO N#CC1(c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225904632 534576667 /nfs/dbraw/zinc/57/66/67/534576667.db2.gz ORCOOYRJOHJAPF-SFHVURJKSA-N 1 1 393.918 4.746 40 30 GJEBMO COc1ccccc1N1CC[NH+]([C@H]2CCCCCCCCCC/C2=N/O)CC1 ZINC000104860909 537071564 /nfs/dbraw/zinc/07/15/64/537071564.db2.gz AMYYZRYNOUGJFK-YWDBVWQESA-N 1 1 387.568 4.931 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C\c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000104317429 570301231 /nfs/dbraw/zinc/30/12/31/570301231.db2.gz HZOCZWZBYRGSCV-BKGSZHHBSA-N 1 1 389.539 4.672 40 30 GJEBMO CC(C)n1cccc1C[N@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294494 570718569 /nfs/dbraw/zinc/71/85/69/570718569.db2.gz GWVRTKLXYRLLEH-JOCHJYFZSA-N 1 1 386.503 4.811 40 30 GJEBMO CC(C)n1cccc1C[N@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294497 570263816 /nfs/dbraw/zinc/26/38/16/570263816.db2.gz GWVRTKLXYRLLEH-QFIPXVFZSA-N 1 1 386.503 4.811 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000104316017 570301171 /nfs/dbraw/zinc/30/11/71/570301171.db2.gz FRUBACZOYHZTKA-HDCGCMCLSA-N 1 1 389.539 4.672 40 30 GJEBMO C[N@@H+]1CCc2c(C#N)c(/N=C\c3ccc(-c4ccc(F)cc4F)o3)sc2C1 ZINC000408603509 529811866 /nfs/dbraw/zinc/81/18/66/529811866.db2.gz RKYQTFXOODMOQR-VROXFSQNSA-N 1 1 383.423 4.896 40 30 GJEBMO C[N@H+]1CCc2c(C#N)c(/N=C\c3ccc(-c4ccc(F)cc4F)o3)sc2C1 ZINC000408603509 529811868 /nfs/dbraw/zinc/81/18/68/529811868.db2.gz RKYQTFXOODMOQR-VROXFSQNSA-N 1 1 383.423 4.896 40 30 GJEBMO C#CC[N@H+](C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3)o2)C[C@H]1C(C)C ZINC000030882819 221706040 /nfs/dbraw/zinc/70/60/40/221706040.db2.gz LQHAYDJSMMKVEL-FKBYEOEOSA-N 1 1 377.532 4.699 40 30 biogenic,in-vitro GJEBMO CCCc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585295283 570275316 /nfs/dbraw/zinc/27/53/16/570275316.db2.gz SSVCZXJRRWXOHU-QFIPXVFZSA-N 1 1 387.487 4.974 40 30 GJEBMO N#CC1(c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225904616 534576511 /nfs/dbraw/zinc/57/65/11/534576511.db2.gz ORCOOYRJOHJAPF-GOSISDBHSA-N 1 1 393.918 4.746 40 30 GJEBMO CC[N@H+]1CC[C@](O)(/C=C/c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000005839028 521723736 /nfs/dbraw/zinc/72/37/36/521723736.db2.gz HZOCZWZBYRGSCV-UUTRXWDLSA-N 1 1 389.539 4.672 40 30 GJEBMO CCN(CC)c1ccc(/C=[NH+]/OCc2ccccc2C#N)cc1Br ZINC000408594033 528293443 /nfs/dbraw/zinc/29/34/43/528293443.db2.gz DNRFLLGBMDOOSI-LPYMAVHISA-N 1 1 386.293 4.718 40 30 GJEBMO OC(C=C(Cc1ccccc1)[NH2+]Nc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000005065297 570427880 /nfs/dbraw/zinc/42/78/80/570427880.db2.gz OAHPSSAZMQFCQH-YSMPRRRNSA-N 1 1 390.327 4.943 40 30 GJEBMO