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\[N@@H+]1CCCC[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000001681144 557280365 /nfs/dbraw/zinc/28/03/65/557280365.db2.gz MQHJWPXWEQBQHC-BPHJTUDHSA-N 1 1 409.658 6.913 40 30 HKEBMO COc1cccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1 ZINC000002016057 557299160 /nfs/dbraw/zinc/29/91/60/557299160.db2.gz VMVKIDPOEOLUFS-AREMUKBSSA-N 1 1 424.585 5.084 40 30 in-man HKEBMO COc1cccc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1 ZINC000002016058 557299106 /nfs/dbraw/zinc/29/91/06/557299106.db2.gz VMVKIDPOEOLUFS-SANMLTNESA-N 1 1 424.585 5.084 40 30 in-man HKEBMO CC(C)(C)c1cc(C(Nc2ccccc2)=[NH+]c2ccccc2)cc(C(C)(C)C)c1O ZINC000003145410 557451286 /nfs/dbraw/zinc/45/12/86/557451286.db2.gz VESHMKXYWCCYNG-UHFFFAOYSA-N 1 1 400.566 7.178 40 30 HKEBMO C(=[NH+]Nc1ccc2ccccc2c1)C1=C(N2CCOCC2)C(=Cc2ccccc2)CC1 ZINC000003219651 560886668 /nfs/dbraw/zinc/88/66/68/560886668.db2.gz GXPAKEWLMOJIME-FPXZEFCPSA-N 1 1 409.533 5.701 40 30 HKEBMO CCCCCC[N@@H+](C)CCC[C@@](C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C ZINC000003798093 569254807 /nfs/dbraw/zinc/25/48/07/569254807.db2.gz SKDZEFVVFACNLS-DEOSSOPVSA-N 1 1 404.595 5.422 40 30 investigational HKEBMO CCCCc1ccc(/N=C2/c3ccccc3N(C[N@H+](C)C3CCCCC3)C2=O)cc1 ZINC000004402420 557552261 /nfs/dbraw/zinc/55/22/61/557552261.db2.gz HLMSHXXCFHVBIQ-RFBIWTDZSA-N 1 1 403.570 5.719 40 30 HKEBMO CCCCc1ccc(/N=C2/c3ccccc3N(C[N@@H+](C)C3CCCCC3)C2=O)cc1 ZINC000004402420 557552265 /nfs/dbraw/zinc/55/22/65/557552265.db2.gz HLMSHXXCFHVBIQ-RFBIWTDZSA-N 1 1 403.570 5.719 40 30 HKEBMO O=C1C=CC(=[NH+]Nc2cccc3ccccc32)C=C1C=Nc1cccc2ccccc21 ZINC000004557820 557567852 /nfs/dbraw/zinc/56/78/52/557567852.db2.gz PDPXHMLOSZRRLX-AKLOZWKMSA-N 1 1 401.469 7.865 40 30 HKEBMO C=C(C)C[C@H]1C=CC[C@@H](CC(=C)C)[N@@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951276 569323301 /nfs/dbraw/zinc/32/33/01/569323301.db2.gz DGSKIQFMHNWEFR-ILXRZTDVSA-N 1 1 403.382 5.112 40 30 HKEBMO COc1ccc(C([NH2+]Nc2ccccc2)=C(C)C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000005065299 557633589 /nfs/dbraw/zinc/63/35/89/557633589.db2.gz KNOFAXSPFPCKBS-FLXRKUMRSA-N 1 1 420.353 5.003 40 30 HKEBMO COc1ccc(C([NH2+]Nc2ccccc2)=C(C)C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000005065301 557633538 /nfs/dbraw/zinc/63/35/38/557633538.db2.gz KNOFAXSPFPCKBS-PBIBQNEFSA-N 1 1 420.353 5.003 40 30 HKEBMO COc1ccc2nc(C=Cc3ccccc3)cc(N[NH+]=Cc3ccc(N(C)C)cc3)c2c1 ZINC000005248105 557641650 /nfs/dbraw/zinc/64/16/50/557641650.db2.gz OPLJPCSZVAADSJ-CCNGYCBBSA-N 1 1 422.532 5.926 40 30 HKEBMO CC[C@@H](C(N=Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1)n1cc[nH+]c1C ZINC000005545988 557660482 /nfs/dbraw/zinc/66/04/82/557660482.db2.gz KVPXFJKDHHAEGO-BVHWPRFASA-N 1 1 421.759 6.619 40 30 HKEBMO CC[C@H](C(N=Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1)n1cc[nH+]c1C ZINC000005545990 557660513 /nfs/dbraw/zinc/66/05/13/557660513.db2.gz KVPXFJKDHHAEGO-FCQUGJPQSA-N 1 1 421.759 6.619 40 30 HKEBMO Cc1ccc(N[NH+]=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1Cl ZINC000005571067 560627688 /nfs/dbraw/zinc/62/76/88/560627688.db2.gz FTPRNKLQXYNLQV-TURZUDJPSA-N 1 1 411.936 7.564 40 30 HKEBMO O=[N+]([O-])c1ccc(C[N@@H+]2CCC(C(=S)Nc3ccccc3)=C2c2ccccc2)cc1 ZINC000006574893 557708890 /nfs/dbraw/zinc/70/88/90/557708890.db2.gz BRKZANBDFQCSJO-UHFFFAOYSA-N 1 1 415.518 5.872 40 30 HKEBMO O=[N+]([O-])c1ccc(C[N@H+]2CCC(C(=S)Nc3ccccc3)=C2c2ccccc2)cc1 ZINC000006574893 557708891 /nfs/dbraw/zinc/70/88/91/557708891.db2.gz BRKZANBDFQCSJO-UHFFFAOYSA-N 1 1 415.518 5.872 40 30 HKEBMO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CNCCC[NH+](CCCC)CCCC)[C@@H]3C[C@H]12 ZINC000006778348 568968660 /nfs/dbraw/zinc/96/86/60/568968660.db2.gz CURRYBTXBNEGJH-TYUWDEHNSA-N 1 1 418.666 5.183 40 30 HKEBMO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CNCCC[NH+](CCCC)CCCC)[C@H]3C[C@H]12 ZINC000006778349 568968881 /nfs/dbraw/zinc/96/88/81/568968881.db2.gz CURRYBTXBNEGJH-CAIUVPPLSA-N 1 1 418.666 5.183 40 30 HKEBMO C[NH+]=C1/C(=C\c2ccc(C(C)(C)C)cc2)COC/C1=C\c1ccc(C(C)(C)C)cc1 ZINC000012365008 569400436 /nfs/dbraw/zinc/40/04/36/569400436.db2.gz XHUOKONXVVPXDU-FFIYMUHYSA-N 1 1 401.594 6.850 40 30 HKEBMO CC(C)(C)c1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc(C(C)(C)C)c1O ZINC000012381545 558393612 /nfs/dbraw/zinc/39/36/12/558393612.db2.gz VIOOPISOHRCVKI-IMRQLAEWSA-N 1 1 407.602 5.139 40 30 HKEBMO CCc1ccc(O)c(N=CC2=CC(=[NH+]Nc3cccc(Br)c3)C=CC2=O)c1 ZINC000013574319 560814575 /nfs/dbraw/zinc/81/45/75/560814575.db2.gz HDONNSKTZIXDNM-JLUADYMRSA-N 1 1 424.298 6.589 40 30 HKEBMO Cc1ccc(C[NH+]2CCN(/N=C\c3cccc(OCc4ccccc4)c3)CC2)c(C)c1 ZINC000015745904 558751400 /nfs/dbraw/zinc/75/14/00/558751400.db2.gz JOMPLBCMTNCZMV-USHMODERSA-N 1 1 413.565 5.034 40 30 HKEBMO CC[C@H](C(N=Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1)n1cc[nH+]c1C ZINC000016953302 558809773 /nfs/dbraw/zinc/80/97/73/558809773.db2.gz KVPXFJKDHHAEGO-UPZJTNLBSA-N 1 1 421.759 6.619 40 30 HKEBMO CC(=O)N1CCN(CCCC[n+]2c3ccccc3sc3cc(=NN=N)ccc2-3)CC1 ZINC000016958788 558810353 /nfs/dbraw/zinc/81/03/53/558810353.db2.gz UPGZTEULWWKXKO-UHFFFAOYSA-N 1 1 422.558 5.175 40 30 HKEBMO COc1ccc(C([NH2+]Nc2ccccc2)=C(C)C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000017002740 558811456 /nfs/dbraw/zinc/81/14/56/558811456.db2.gz KNOFAXSPFPCKBS-UEBZNITFSA-N 1 1 420.353 5.003 40 30 HKEBMO COc1ccc(C([NH2+]Nc2ccccc2)=C(C)C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000017002743 558811542 /nfs/dbraw/zinc/81/15/42/558811542.db2.gz KNOFAXSPFPCKBS-XWJZGMEDSA-N 1 1 420.353 5.003 40 30 HKEBMO CC[C@@H](C(N=Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1)n1cc[nH+]c1C ZINC000017193972 558825412 /nfs/dbraw/zinc/82/54/12/558825412.db2.gz KVPXFJKDHHAEGO-OLQVNIRXSA-N 1 1 421.759 6.619 40 30 HKEBMO Cc1ccc([NH+]=C(NC(=NC(=O)c2ccccc2)c2ccccc2)c2ccccc2)cc1 ZINC000017920923 558828760 /nfs/dbraw/zinc/82/87/60/558828760.db2.gz VQPCUEMZQUFZCU-UHFFFAOYSA-N 1 1 417.512 6.141 40 30 HKEBMO Cc1ccc(C[NH+]2CCN(/N=C\c3c4ccccc4cc4ccccc43)CC2)c(C)c1 ZINC000019850387 558295410 /nfs/dbraw/zinc/29/54/10/558295410.db2.gz ZKNBWFMWALNMPJ-CEUNXORHSA-N 1 1 407.561 5.762 40 30 HKEBMO C[N@@H+](C/C=C/C#CC(C)(C)COC(=O)c1ccccc1)Cc1cccc2ccccc21 ZINC000022061240 522404011 /nfs/dbraw/zinc/40/40/11/522404011.db2.gz UFFQRPQADAVBGR-VZUCSPMQSA-N 1 1 411.545 5.714 40 30 in-vitro HKEBMO CC1=C[C@@H](C[N@@H+](C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883446 520881385 /nfs/dbraw/zinc/88/13/85/520881385.db2.gz HAWDZLHCVPPKLE-ZJOUEHCJSA-N 1 1 410.537 5.118 40 30 biogenic,in-vitro HKEBMO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000030940558 519038547 /nfs/dbraw/zinc/03/85/47/519038547.db2.gz KNRBSWSBWOCCNG-UHFFFAOYSA-N 1 1 419.352 5.409 40 30 HKEBMO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000030940561 519037285 /nfs/dbraw/zinc/03/72/85/519037285.db2.gz PBQKJQAWMATIDU-UHFFFAOYSA-N 1 1 419.352 5.409 40 30 HKEBMO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000030940563 519038351 /nfs/dbraw/zinc/03/83/51/519038351.db2.gz RNEYBWSZBRMJJO-UHFFFAOYSA-N 1 1 419.352 5.409 40 30 HKEBMO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)c1 ZINC000030940728 519053414 /nfs/dbraw/zinc/05/34/14/519053414.db2.gz GBHCUDACANGHNF-UHFFFAOYSA-N 1 1 419.352 5.409 40 30 HKEBMO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000030940731 519052874 /nfs/dbraw/zinc/05/28/74/519052874.db2.gz UBOBRQCFQIRTCE-UHFFFAOYSA-N 1 1 419.352 5.409 40 30 HKEBMO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)c1 ZINC000030940734 519053424 /nfs/dbraw/zinc/05/34/24/519053424.db2.gz KZJLNKZLKNVXNY-UHFFFAOYSA-N 1 1 419.352 5.409 40 30 HKEBMO C/C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccccc1Cl ZINC000035302161 518449676 /nfs/dbraw/zinc/44/96/76/518449676.db2.gz GGCBMLNDDRSMJS-IMRQLAEWSA-N 1 1 401.941 5.452 40 30 HKEBMO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[N@@H+](C)CCC#N)C=C3C)o2)cc1 ZINC000035442667 525844676 /nfs/dbraw/zinc/84/46/76/525844676.db2.gz XFNSAVPPCRTJAG-VABKMULXSA-N 1 1 406.574 5.288 40 30 biogenic,in-vitro HKEBMO C[N+](C)(C/C=C/CN(Cc1ccccc1)Cc1ccccc1)CC(=O)c1ccccc1 ZINC000057563600 558889174 /nfs/dbraw/zinc/88/91/74/558889174.db2.gz IEDDOCHEAJQBNX-OUKQBFOZSA-N 1 1 413.585 5.204 40 30 HKEBMO C=C[C@]1(C)C[C@]23C[C@H]([C@H](OC(=O)c4ccccc4)c4ccnc5ccccc54)[N@H+]2CC[C@@H]31 ZINC000058482532 568920899 /nfs/dbraw/zinc/92/08/99/568920899.db2.gz AUSOAUVQJQLTDO-ZVXUPVLPSA-N 1 1 424.544 5.562 40 30 HKEBMO CC(C)[N@@H+](CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000061991225 568711063 /nfs/dbraw/zinc/71/10/63/568711063.db2.gz LTKDFKKKYXDIAU-XDIPAPSNSA-N 1 1 417.593 5.998 40 30 HKEBMO CCCCCCCCCc1cc(C[NH+]2CCCCC2)c([O-])c(C[NH+]2CCCCC2)c1 ZINC000100301262 559193719 /nfs/dbraw/zinc/19/37/19/559193719.db2.gz GLUITSRIGSTEOE-UHFFFAOYSA-N 1 1 414.678 6.657 40 30 HKEBMO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1ccc(N2CCOCC2)cc1 ZINC000100507060 560725390 /nfs/dbraw/zinc/72/53/90/560725390.db2.gz UAGOWLXKRNEDAM-OVFURWPXSA-N 1 1 420.900 6.048 40 30 HKEBMO CC(C)[N@@H+](CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000100744452 558805380 /nfs/dbraw/zinc/80/53/80/558805380.db2.gz LTKDFKKKYXDIAU-MPYJOUPCSA-N 1 1 417.593 5.998 40 30 HKEBMO CCCCCCCCN(CCC[N@H+](CCCCCCCC)CCOC)CCOC ZINC000100923876 559141760 /nfs/dbraw/zinc/14/17/60/559141760.db2.gz QCZPZUOWUSBASI-UHFFFAOYSA-N 1 1 414.719 5.994 40 30 HKEBMO CCCCCCCCN(CCC[N@@H+](CCCCCCCC)CCOC)CCOC ZINC000100923876 559141762 /nfs/dbraw/zinc/14/17/62/559141762.db2.gz QCZPZUOWUSBASI-UHFFFAOYSA-N 1 1 414.719 5.994 40 30 HKEBMO CCCCCCCCN(CCOC)CC[N@@H+](CCCCCCCC)CCOC ZINC000100923879 559141776 /nfs/dbraw/zinc/14/17/76/559141776.db2.gz KFMWIFYBGGZMAJ-UHFFFAOYSA-N 1 1 400.692 5.604 40 30 HKEBMO CCCC/N=C(C(=[NH+]\CCCC)\N(CCCC)CCCC)/N(CCCC)CCCC ZINC000104152840 559158477 /nfs/dbraw/zinc/15/84/77/559158477.db2.gz JNLYNDPJNVTJSG-ZQZMJUSDSA-N 1 1 422.746 7.188 40 30 HKEBMO CCCCCCCCCCCCCCCCCCOC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000104268339 559159626 /nfs/dbraw/zinc/15/96/26/559159626.db2.gz WLKLVBQJQJTOHQ-AREMUKBSSA-N 1 1 417.678 7.361 40 30 HKEBMO CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000104268344 559159599 /nfs/dbraw/zinc/15/95/99/559159599.db2.gz WLKLVBQJQJTOHQ-SANMLTNESA-N 1 1 417.678 7.361 40 30 HKEBMO CCCCCCCCCCCCCCCCCC1=[NH+]C(C)(C)CN1c1ccccc1 ZINC000104326531 559160382 /nfs/dbraw/zinc/16/03/82/559160382.db2.gz UZBGGYVAISRTBD-UHFFFAOYSA-N 1 1 412.706 8.945 40 30 HKEBMO CCCCCCCC/C=C\CCCCCCCC1=[NH+]C(C)(C)CN1c1ccccc1 ZINC000104326541 559160398 /nfs/dbraw/zinc/16/03/98/559160398.db2.gz XVFOGNNDUHBDIT-QXMHVHEDSA-N 1 1 410.690 8.721 40 30 HKEBMO CCCCCCCC/C=C/CCCCCCCC1=[NH+]C(C)(C)CN1c1ccccc1 ZINC000104326547 559160389 /nfs/dbraw/zinc/16/03/89/559160389.db2.gz XVFOGNNDUHBDIT-VAWYXSNFSA-N 1 1 410.690 8.721 40 30 HKEBMO C/C(=C/[N@@H+]1CCCC[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922853 559205933 /nfs/dbraw/zinc/20/59/33/559205933.db2.gz MQHJWPXWEQBQHC-DUSKIRFPSA-N 1 1 409.658 6.913 40 30 HKEBMO C/C(=C\[N@@H+]1CCCC[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922854 559205896 /nfs/dbraw/zinc/20/58/96/559205896.db2.gz MQHJWPXWEQBQHC-XYQRRZLZSA-N 1 1 409.658 6.913 40 30 HKEBMO C/C(=C/[N@@H+]1CCCC[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922855 559205890 /nfs/dbraw/zinc/20/58/90/559205890.db2.gz MQHJWPXWEQBQHC-SQHODEJLSA-N 1 1 409.658 6.913 40 30 HKEBMO Cc1cc2c(cc1/C=[NH+]\NC(=S)Nc1ccccc1)C(C)=CC(C)(C)N2C(C)C ZINC000223506645 568550687 /nfs/dbraw/zinc/55/06/87/568550687.db2.gz GMUFFNKIORCODP-MYYYXRDXSA-N 1 1 406.599 5.726 40 30 HKEBMO Cc1cc2c(cc1/C=[NH+]\NC(=S)Nc1ccccc1)[C@@H](C)CC(C)(C)N2C(C)C ZINC000223596609 568552887 /nfs/dbraw/zinc/55/28/87/568552887.db2.gz RYDCDMDCNLXYMG-AOBKZXEFSA-N 1 1 408.615 5.816 40 30 HKEBMO Cc1cc2c(cc1/C=[NH+]\NC(=S)Nc1ccccc1)[C@H](C)CC(C)(C)N2C(C)C ZINC000223596673 568552801 /nfs/dbraw/zinc/55/28/01/568552801.db2.gz RYDCDMDCNLXYMG-SDPDQUOZSA-N 1 1 408.615 5.816 40 30 HKEBMO Cc1ccc(C[NH+]2CCN(N=Cc3c4ccccc4cc4ccccc43)CC2)c(C)c1 ZINC000253617025 569374447 /nfs/dbraw/zinc/37/44/47/569374447.db2.gz ZKNBWFMWALNMPJ-UHFFFAOYSA-N 1 1 407.561 5.762 40 30 HKEBMO C=C[C@]1(C)C[C@]23C[C@H]([C@H](OC(=O)c4ccccc4)c4ccnc5ccccc54)[N@H+]2CC[C@H]31 ZINC000253676199 569374549 /nfs/dbraw/zinc/37/45/49/569374549.db2.gz AUSOAUVQJQLTDO-OCINJLECSA-N 1 1 424.544 5.562 40 30 HKEBMO C=C[C@]1(C)C[C@]23C[C@H]([C@@H](OC(=O)c4ccccc4)c4ccnc5ccccc54)[N@H+]2CC[C@@H]31 ZINC000253676202 569374522 /nfs/dbraw/zinc/37/45/22/569374522.db2.gz AUSOAUVQJQLTDO-OSLKDMOGSA-N 1 1 424.544 5.562 40 30 HKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=N/OCc3cccc([N+](=O)[O-])c3)c2C)cc1 ZINC000408591737 558527404 /nfs/dbraw/zinc/52/74/04/558527404.db2.gz KEAGAMWWVJGNDI-PCLIKHOPSA-N 1 1 420.513 5.399 40 30 HKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=N/OCc3ccccc3C#N)c2C)cc1 ZINC000408596401 558531932 /nfs/dbraw/zinc/53/19/32/558531932.db2.gz YWWKYQQCAXKJLE-WPWMEQJKSA-N 1 1 400.526 5.363 40 30 HKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=NNc3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000408914806 560653958 /nfs/dbraw/zinc/65/39/58/560653958.db2.gz ZAPWSHVSRANMAU-JLPGSUDCSA-N 1 1 405.502 5.295 40 30 HKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000408914806 560653962 /nfs/dbraw/zinc/65/39/62/560653962.db2.gz ZAPWSHVSRANMAU-JLPGSUDCSA-N 1 1 405.502 5.295 40 30 HKEBMO CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C(=O)N1CC ZINC000408930553 558750571 /nfs/dbraw/zinc/75/05/71/558750571.db2.gz YNWMLUFUXLIUBM-XAFFKLEKSA-N 1 1 424.614 5.252 40 30 HKEBMO C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O ZINC000409098572 558932453 /nfs/dbraw/zinc/93/24/53/558932453.db2.gz IUUHTQGUUMUTHP-RCCKNPSSSA-N 1 1 409.555 5.163 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585292974 571306866 /nfs/dbraw/zinc/30/68/66/571306866.db2.gz BHYBJTVUPTWTMC-FQEVSTJZSA-N 1 1 423.611 5.895 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585292979 571306855 /nfs/dbraw/zinc/30/68/55/571306855.db2.gz BHYBJTVUPTWTMC-HXUWFJFHSA-N 1 1 423.611 5.895 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585293442 568746088 /nfs/dbraw/zinc/74/60/88/568746088.db2.gz HLJOOQVBYZJESC-JOCHJYFZSA-N 1 1 418.570 5.228 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585293445 568746704 /nfs/dbraw/zinc/74/67/04/568746704.db2.gz HLJOOQVBYZJESC-QFIPXVFZSA-N 1 1 418.570 5.228 40 30 HKEBMO CCCc1ccc(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585293582 568746774 /nfs/dbraw/zinc/74/67/74/568746774.db2.gz JHJAIPABAGJZOU-HSZRJFAPSA-N 1 1 416.529 5.068 40 30 HKEBMO CCCc1ccc(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585293582 568746775 /nfs/dbraw/zinc/74/67/75/568746775.db2.gz JHJAIPABAGJZOU-HSZRJFAPSA-N 1 1 416.529 5.068 40 30 HKEBMO CCCc1ccc(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585293583 568747080 /nfs/dbraw/zinc/74/70/80/568747080.db2.gz JHJAIPABAGJZOU-QHCPKHFHSA-N 1 1 416.529 5.068 40 30 HKEBMO CCCc1ccc(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585293583 568747081 /nfs/dbraw/zinc/74/70/81/568747081.db2.gz JHJAIPABAGJZOU-QHCPKHFHSA-N 1 1 416.529 5.068 40 30 HKEBMO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccc4ccccc4c3)n2)s1 ZINC000585293592 571305372 /nfs/dbraw/zinc/30/53/72/571305372.db2.gz JJRBSEOJIZLMGZ-JOCHJYFZSA-N 1 1 411.534 5.644 40 30 HKEBMO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3ccc4ccccc4c3)n2)s1 ZINC000585293595 571305299 /nfs/dbraw/zinc/30/52/99/571305299.db2.gz JJRBSEOJIZLMGZ-QFIPXVFZSA-N 1 1 411.534 5.644 40 30 HKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2cc3ccccc3[nH]2)n1 ZINC000585293718 568746085 /nfs/dbraw/zinc/74/60/85/568746085.db2.gz KWVHDYXMIDQBJB-DEOSSOPVSA-N 1 1 423.524 5.004 40 30 HKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2cc3ccccc3[nH]2)n1 ZINC000585293718 568746086 /nfs/dbraw/zinc/74/60/86/568746086.db2.gz KWVHDYXMIDQBJB-DEOSSOPVSA-N 1 1 423.524 5.004 40 30 HKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2cc3ccccc3[nH]2)n1 ZINC000585293719 568746634 /nfs/dbraw/zinc/74/66/34/568746634.db2.gz KWVHDYXMIDQBJB-XMMPIXPASA-N 1 1 423.524 5.004 40 30 HKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2cc3ccccc3[nH]2)n1 ZINC000585293719 568746635 /nfs/dbraw/zinc/74/66/35/568746635.db2.gz KWVHDYXMIDQBJB-XMMPIXPASA-N 1 1 423.524 5.004 40 30 HKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2cccc3[nH]ccc32)n1 ZINC000585293735 568746373 /nfs/dbraw/zinc/74/63/73/568746373.db2.gz LKSNQSBWKWJBAU-DEOSSOPVSA-N 1 1 423.524 5.004 40 30 HKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2cccc3[nH]ccc32)n1 ZINC000585293736 568746393 /nfs/dbraw/zinc/74/63/93/568746393.db2.gz LKSNQSBWKWJBAU-XMMPIXPASA-N 1 1 423.524 5.004 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585293784 571305563 /nfs/dbraw/zinc/30/55/63/571305563.db2.gz MEQHRAPXTJIUKF-FQEVSTJZSA-N 1 1 423.611 5.750 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)s1 ZINC000585293787 571305521 /nfs/dbraw/zinc/30/55/21/571305521.db2.gz MEQHRAPXTJIUKF-HXUWFJFHSA-N 1 1 423.611 5.750 40 30 HKEBMO CCCn1c(C)cc(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1C ZINC000585293893 568746350 /nfs/dbraw/zinc/74/63/50/568746350.db2.gz BOZGLPFFBPAYJF-NRFANRHFSA-N 1 1 420.586 5.319 40 30 HKEBMO CCCn1c(C)cc(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1C ZINC000585293893 568746351 /nfs/dbraw/zinc/74/63/51/568746351.db2.gz BOZGLPFFBPAYJF-NRFANRHFSA-N 1 1 420.586 5.319 40 30 HKEBMO CCCn1c(C)cc(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1C ZINC000585293894 568746315 /nfs/dbraw/zinc/74/63/15/568746315.db2.gz BOZGLPFFBPAYJF-OAQYLSRUSA-N 1 1 420.586 5.319 40 30 HKEBMO CCCn1c(C)cc(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1C ZINC000585293894 568746317 /nfs/dbraw/zinc/74/63/17/568746317.db2.gz BOZGLPFFBPAYJF-OAQYLSRUSA-N 1 1 420.586 5.319 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294661 568746166 /nfs/dbraw/zinc/74/61/66/568746166.db2.gz TVYRVHDYSVBFCA-JOCHJYFZSA-N 1 1 418.570 5.084 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294662 568746428 /nfs/dbraw/zinc/74/64/28/568746428.db2.gz TVYRVHDYSVBFCA-QFIPXVFZSA-N 1 1 418.570 5.084 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294834 568745894 /nfs/dbraw/zinc/74/58/94/568745894.db2.gz KRBVVZUFPKDRNE-HSZRJFAPSA-N 1 1 417.582 5.833 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585294838 568746614 /nfs/dbraw/zinc/74/66/14/568746614.db2.gz KRBVVZUFPKDRNE-QHCPKHFHSA-N 1 1 417.582 5.833 40 30 HKEBMO CC(C)Cc1ccc(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295106 568746490 /nfs/dbraw/zinc/74/64/90/568746490.db2.gz LXLOXCAQASMCME-FQEVSTJZSA-N 1 1 423.611 5.750 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295106 568746491 /nfs/dbraw/zinc/74/64/91/568746491.db2.gz LXLOXCAQASMCME-FQEVSTJZSA-N 1 1 423.611 5.750 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295107 568746388 /nfs/dbraw/zinc/74/63/88/568746388.db2.gz LXLOXCAQASMCME-HXUWFJFHSA-N 1 1 423.611 5.750 40 30 HKEBMO CC(C)Cc1ccc(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295107 568746386 /nfs/dbraw/zinc/74/63/86/568746386.db2.gz LXLOXCAQASMCME-HXUWFJFHSA-N 1 1 423.611 5.750 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295139 568746587 /nfs/dbraw/zinc/74/65/87/568746587.db2.gz MVTBAQPQJKPREC-HSZRJFAPSA-N 1 1 417.582 5.689 40 30 HKEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295140 568746631 /nfs/dbraw/zinc/74/66/31/568746631.db2.gz MVTBAQPQJKPREC-QHCPKHFHSA-N 1 1 417.582 5.689 40 30 HKEBMO Cc1ccc(CCC[N@@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295150 568746276 /nfs/dbraw/zinc/74/62/76/568746276.db2.gz NERIVIBCGSNLSY-FQEVSTJZSA-N 1 1 407.543 5.215 40 30 HKEBMO Cc1ccc(CCC[N@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295150 568746278 /nfs/dbraw/zinc/74/62/78/568746278.db2.gz NERIVIBCGSNLSY-FQEVSTJZSA-N 1 1 407.543 5.215 40 30 HKEBMO Cc1ccc(CCC[N@@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295151 568746646 /nfs/dbraw/zinc/74/66/46/568746646.db2.gz NERIVIBCGSNLSY-HXUWFJFHSA-N 1 1 407.543 5.215 40 30 HKEBMO Cc1ccc(CCC[N@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295151 568746648 /nfs/dbraw/zinc/74/66/48/568746648.db2.gz NERIVIBCGSNLSY-HXUWFJFHSA-N 1 1 407.543 5.215 40 30 HKEBMO CCCCc1ccc(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295329 568746780 /nfs/dbraw/zinc/74/67/80/568746780.db2.gz VNTXQBNQGJARRY-FQEVSTJZSA-N 1 1 423.611 5.895 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295329 568746783 /nfs/dbraw/zinc/74/67/83/568746783.db2.gz VNTXQBNQGJARRY-FQEVSTJZSA-N 1 1 423.611 5.895 40 30 HKEBMO CCCCc1ccc(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295330 568747224 /nfs/dbraw/zinc/74/72/24/568747224.db2.gz VNTXQBNQGJARRY-HXUWFJFHSA-N 1 1 423.611 5.895 40 30 HKEBMO CCCCc1ccc(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585295330 568747226 /nfs/dbraw/zinc/74/72/26/568747226.db2.gz VNTXQBNQGJARRY-HXUWFJFHSA-N 1 1 423.611 5.895 40 30 HKEBMO Cc1c2ccccc2[nH]c1C[N@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585295438 568746679 /nfs/dbraw/zinc/74/66/79/568746679.db2.gz ZIUFWWKEMVLPAU-DEOSSOPVSA-N 1 1 408.509 5.219 40 30 HKEBMO Cc1c2ccccc2[nH]c1C[N@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585295439 568746422 /nfs/dbraw/zinc/74/64/22/568746422.db2.gz ZIUFWWKEMVLPAU-XMMPIXPASA-N 1 1 408.509 5.219 40 30 HKEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585295440 568746804 /nfs/dbraw/zinc/74/68/04/568746804.db2.gz ZKPFAJBMFQCHKL-NRFANRHFSA-N 1 1 414.538 5.362 40 30 HKEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585295440 568746806 /nfs/dbraw/zinc/74/68/06/568746806.db2.gz ZKPFAJBMFQCHKL-NRFANRHFSA-N 1 1 414.538 5.362 40 30 HKEBMO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585295441 568746412 /nfs/dbraw/zinc/74/64/12/568746412.db2.gz ZKPFAJBMFQCHKL-OAQYLSRUSA-N 1 1 414.538 5.362 40 30 HKEBMO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585295441 568746413 /nfs/dbraw/zinc/74/64/13/568746413.db2.gz ZKPFAJBMFQCHKL-OAQYLSRUSA-N 1 1 414.538 5.362 40 30 HKEBMO