smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@]1(C(=O)N(C)C2CC[NH+](CC(=O)N3CC[NH+](C)CC3)CC2)CCC[NH2+]1 ZINC000662790450 1190030094 /nfs/dbraw/zinc/03/00/94/1190030094.db2.gz KFJMEFRWPNEEFW-OAQYLSRUSA-N 3 2 391.560 0.382 10 30 GCEELP C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261968875 1195287217 /nfs/dbraw/zinc/28/72/17/1195287217.db2.gz MENWLKIXQKPNMS-CGTJXYLNSA-N 2 2 377.533 0.615 10 30 GCEELP C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C[NH+]3CCCC3)CC2)c1=O ZINC000738071192 1201733530 /nfs/dbraw/zinc/73/35/30/1201733530.db2.gz JIYXDXZTKCURCO-UHFFFAOYSA-N 2 2 389.500 0.309 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)C(=O)NC[C@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000656312673 1185394021 /nfs/dbraw/zinc/39/40/21/1185394021.db2.gz XDZWIUYXGBOAQV-YESZJQIVSA-N 2 2 380.533 0.757 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)C(=O)NC[C@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000656312673 1185394027 /nfs/dbraw/zinc/39/40/27/1185394027.db2.gz XDZWIUYXGBOAQV-YESZJQIVSA-N 2 2 380.533 0.757 10 30 GCEELP C[NH+]=C(NCC(C)(C)[NH+]1CCC(OC)CC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261931650 1185808415 /nfs/dbraw/zinc/80/84/15/1185808415.db2.gz BMQWCBRAOIFHPB-UHFFFAOYSA-N 2 2 388.578 0.960 10 30 GCEELP C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@@H+]1CC[C@@H](N2CC[NH+](C)CC2)[C@H](C)C1 ZINC000328950002 1195678541 /nfs/dbraw/zinc/67/85/41/1195678541.db2.gz NFOZHMXRRMSBBO-JFIYKMOQSA-N 2 2 379.549 0.910 10 30 GCEELP C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@H+]1CC[C@@H](N2CC[NH+](C)CC2)[C@H](C)C1 ZINC000328950002 1195678544 /nfs/dbraw/zinc/67/85/44/1195678544.db2.gz NFOZHMXRRMSBBO-JFIYKMOQSA-N 2 2 379.549 0.910 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)NCC[C@@H]1CCN(C(=O)[C@@H]2CCC[N@@H+]2CC#C)C1 ZINC000923150071 1200840420 /nfs/dbraw/zinc/84/04/20/1200840420.db2.gz PRFGGNILIYWCNE-AABGKKOBSA-N 2 2 384.524 0.536 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)NCC[C@@H]1CCN(C(=O)[C@@H]2CCC[N@H+]2CC#C)C1 ZINC000923150071 1200840431 /nfs/dbraw/zinc/84/04/31/1200840431.db2.gz PRFGGNILIYWCNE-AABGKKOBSA-N 2 2 384.524 0.536 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)N1CC[C@@H](CCNC(=O)[C@@H]2CCC[N@@H+]2CC#C)C1 ZINC000923150071 1200840441 /nfs/dbraw/zinc/84/04/41/1200840441.db2.gz PRFGGNILIYWCNE-AABGKKOBSA-N 2 2 384.524 0.536 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)N1CC[C@@H](CCNC(=O)[C@@H]2CCC[N@H+]2CC#C)C1 ZINC000923150071 1200840451 /nfs/dbraw/zinc/84/04/51/1200840451.db2.gz PRFGGNILIYWCNE-AABGKKOBSA-N 2 2 384.524 0.536 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)NC[C@@]2(CO)COCC3(CCC3)[N@H+]2C)CC1 ZINC000636739209 1192292555 /nfs/dbraw/zinc/29/25/55/1192292555.db2.gz GMXUXVJMWZCRSN-HXUWFJFHSA-N 2 2 380.533 0.942 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)NC[C@@]2(CO)COCC3(CCC3)[N@@H+]2C)CC1 ZINC000636739209 1192292556 /nfs/dbraw/zinc/29/25/56/1192292556.db2.gz GMXUXVJMWZCRSN-HXUWFJFHSA-N 2 2 380.533 0.942 10 30 GCEELP C[NH+]=C(N[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261982605 1195298601 /nfs/dbraw/zinc/29/86/01/1195298601.db2.gz PGCPFHOLBPOOMY-CGTJXYLNSA-N 2 2 379.549 0.861 10 30 GCEELP C#CC[NH+]1CCC[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@@H]3CCC[N@H+](CC#C)C3)C2)C1 ZINC000923555020 1201113738 /nfs/dbraw/zinc/11/37/38/1201113738.db2.gz MHQQTLMQEXZLGT-PLACYPQZSA-N 2 2 398.551 0.830 10 30 GCEELP C=CC[C@@]1(C(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)CCC[NH2+]1 ZINC000662792296 1190031729 /nfs/dbraw/zinc/03/17/29/1190031729.db2.gz MUOWBNUCJSSUCV-FQEVSTJZSA-N 2 2 386.500 0.660 10 30 GCEELP C=CC[C@@]1(C(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)CCC[NH2+]1 ZINC000662792296 1190031734 /nfs/dbraw/zinc/03/17/34/1190031734.db2.gz MUOWBNUCJSSUCV-FQEVSTJZSA-N 2 2 386.500 0.660 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)NC[C@]2(CO)COCC3(CCC3)[N@H+]2C)CC1 ZINC000636739207 1192292511 /nfs/dbraw/zinc/29/25/11/1192292511.db2.gz GMXUXVJMWZCRSN-FQEVSTJZSA-N 2 2 380.533 0.942 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)NC[C@]2(CO)COCC3(CCC3)[N@@H+]2C)CC1 ZINC000636739207 1192292514 /nfs/dbraw/zinc/29/25/14/1192292514.db2.gz GMXUXVJMWZCRSN-FQEVSTJZSA-N 2 2 380.533 0.942 10 30 GCEELP C[NH+]=C(NCC1([NH+]2CCCCC2)CC[NH+](C)CC1)N[C@H]1CCC(=O)N(C)C1 ZINC000262790781 1197163291 /nfs/dbraw/zinc/16/32/91/1197163291.db2.gz NTZMDYUURARMIN-KRWDZBQOSA-N 3 2 378.565 0.723 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@H]3CCC[N@H+](CC#C)C3)C2)C1 ZINC000923555024 1201113643 /nfs/dbraw/zinc/11/36/43/1201113643.db2.gz MHQQTLMQEXZLGT-WOZUAGRISA-N 2 2 398.551 0.830 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C\C=C\C(=O)N[C@H]2CCC[N@H+](CC#C)C2)C1 ZINC000923561584 1201129667 /nfs/dbraw/zinc/12/96/67/1201129667.db2.gz GMTVDMKVDFXECI-SAZDHXHWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C\C=C\C(=O)N[C@H]2CCC[N@@H+](CC#C)C2)C1 ZINC000923561584 1201129676 /nfs/dbraw/zinc/12/96/76/1201129676.db2.gz GMTVDMKVDFXECI-SAZDHXHWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C/C=C\C(=O)N[C@H]2CCC[N@H+](CC#C)C2)C1 ZINC000923561584 1201129683 /nfs/dbraw/zinc/12/96/83/1201129683.db2.gz GMTVDMKVDFXECI-SAZDHXHWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C/C=C\C(=O)N[C@H]2CCC[N@@H+](CC#C)C2)C1 ZINC000923561584 1201129690 /nfs/dbraw/zinc/12/96/90/1201129690.db2.gz GMTVDMKVDFXECI-SAZDHXHWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@@H](NC(=O)/C=C/C=C/C(=O)N[C@H]2CCC[N@H+](CC#C)C2)C1 ZINC000923561583 1201129544 /nfs/dbraw/zinc/12/95/44/1201129544.db2.gz GMTVDMKVDFXECI-IGNBJZDHSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@@H](NC(=O)/C=C/C=C/C(=O)N[C@H]2CCC[N@@H+](CC#C)C2)C1 ZINC000923561583 1201129546 /nfs/dbraw/zinc/12/95/46/1201129546.db2.gz GMTVDMKVDFXECI-IGNBJZDHSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C/C=C/C(=O)N[C@@H]2CCC[N@H+](CC#C)C2)C1 ZINC000923561583 1201129550 /nfs/dbraw/zinc/12/95/50/1201129550.db2.gz GMTVDMKVDFXECI-IGNBJZDHSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C/C=C/C(=O)N[C@@H]2CCC[N@@H+](CC#C)C2)C1 ZINC000923561583 1201129552 /nfs/dbraw/zinc/12/95/52/1201129552.db2.gz GMTVDMKVDFXECI-IGNBJZDHSA-N 2 2 382.508 0.526 10 30 GCEELP C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261968880 1195287107 /nfs/dbraw/zinc/28/71/07/1195287107.db2.gz MENWLKIXQKPNMS-JQHSSLGASA-N 2 2 377.533 0.615 10 30 GCEELP C[NH+]=C(NCC1([NH+]2CCCCC2)CC[NH+](C)CC1)N[C@@H]1CCC(=O)N(C)C1 ZINC000262790782 1197163197 /nfs/dbraw/zinc/16/31/97/1197163197.db2.gz NTZMDYUURARMIN-QGZVFWFLSA-N 3 2 378.565 0.723 10 30 GCEELP C#CC[NH+]1CCC(NC(=O)NCC2([NH+]3CCOCC3)CC(OCC)C2)CC1 ZINC000922213755 1199604990 /nfs/dbraw/zinc/60/49/90/1199604990.db2.gz ROKUFIPBQPACJA-UHFFFAOYSA-N 2 2 378.517 0.653 10 30 GCEELP C#CC[NH+]1CCC[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@H]3CCC[N@H+](CC#C)C3)C2)C1 ZINC000923555018 1201113863 /nfs/dbraw/zinc/11/38/63/1201113863.db2.gz MHQQTLMQEXZLGT-FXELSEDVSA-N 2 2 398.551 0.830 10 30 GCEELP C=CC[C@]1(C(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)CCC[NH2+]1 ZINC000662792298 1190031773 /nfs/dbraw/zinc/03/17/73/1190031773.db2.gz MUOWBNUCJSSUCV-HXUWFJFHSA-N 2 2 386.500 0.660 10 30 GCEELP C=CC[C@]1(C(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)CCC[NH2+]1 ZINC000662792298 1190031777 /nfs/dbraw/zinc/03/17/77/1190031777.db2.gz MUOWBNUCJSSUCV-HXUWFJFHSA-N 2 2 386.500 0.660 10 30 GCEELP C[NH+]=C(N[C@@H]1[C@@H]2CCCO[C@@H]2C1(C)C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261982608 1195298594 /nfs/dbraw/zinc/29/85/94/1195298594.db2.gz PGCPFHOLBPOOMY-JQHSSLGASA-N 2 2 379.549 0.861 10 30 GCEELP C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@@H+]1CC[C@H](N2CC[NH+](C)CC2)[C@H](C)C1 ZINC000328950003 1195678382 /nfs/dbraw/zinc/67/83/82/1195678382.db2.gz NFOZHMXRRMSBBO-NUJGCVRESA-N 2 2 379.549 0.910 10 30 GCEELP C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@H+]1CC[C@H](N2CC[NH+](C)CC2)[C@H](C)C1 ZINC000328950003 1195678384 /nfs/dbraw/zinc/67/83/84/1195678384.db2.gz NFOZHMXRRMSBBO-NUJGCVRESA-N 2 2 379.549 0.910 10 30 GCEELP CN(C(=O)Cc1cccc(C#N)c1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000531151580 1197048201 /nfs/dbraw/zinc/04/82/01/1197048201.db2.gz AEXWHVKHCNEJBF-UHFFFAOYSA-N 2 2 397.523 0.798 10 30 GCEELP C#CCN(C(=O)NCC1([NH+]2CCOCC2)CC(OCC)C1)C1CC[NH+](C)CC1 ZINC000922212421 1199600235 /nfs/dbraw/zinc/60/02/35/1199600235.db2.gz GCABPCFIRCXXOW-UHFFFAOYSA-N 2 2 392.544 0.995 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)C(=O)NC[C@@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000656312676 1185394333 /nfs/dbraw/zinc/39/43/33/1185394333.db2.gz XDZWIUYXGBOAQV-ZACQAIPSSA-N 2 2 380.533 0.757 10 30 GCEELP C=C(C)C[NH+]1CCC(NC(=O)C(=O)NC[C@@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000656312676 1185394339 /nfs/dbraw/zinc/39/43/39/1185394339.db2.gz XDZWIUYXGBOAQV-ZACQAIPSSA-N 2 2 380.533 0.757 10 30 GCEELP COc1ccc(CNC(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)cc1C#N ZINC000806210080 1205551377 /nfs/dbraw/zinc/55/13/77/1205551377.db2.gz DHDVEOOTGZQWLV-QGZVFWFLSA-N 2 2 399.495 0.468 10 30 GCEELP COc1ccc(CNC(=O)C(=O)N[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)cc1C#N ZINC000806210080 1205551380 /nfs/dbraw/zinc/55/13/80/1205551380.db2.gz DHDVEOOTGZQWLV-QGZVFWFLSA-N 2 2 399.495 0.468 10 30 GCEELP C#CC[NH+]1CCC[C@@H](NC(=O)/C=C\C=C\C(=O)N[C@H]2CCC[N@H+](CC#C)C2)C1 ZINC000923561585 1201130137 /nfs/dbraw/zinc/13/01/37/1201130137.db2.gz GMTVDMKVDFXECI-UHBWTSBWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@@H](NC(=O)/C=C\C=C\C(=O)N[C@H]2CCC[N@@H+](CC#C)C2)C1 ZINC000923561585 1201130143 /nfs/dbraw/zinc/13/01/43/1201130143.db2.gz GMTVDMKVDFXECI-UHBWTSBWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C/C=C\C(=O)N[C@@H]2CCC[N@H+](CC#C)C2)C1 ZINC000923561585 1201130146 /nfs/dbraw/zinc/13/01/46/1201130146.db2.gz GMTVDMKVDFXECI-UHBWTSBWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)/C=C/C=C\C(=O)N[C@@H]2CCC[N@@H+](CC#C)C2)C1 ZINC000923561585 1201130154 /nfs/dbraw/zinc/13/01/54/1201130154.db2.gz GMTVDMKVDFXECI-UHBWTSBWSA-N 2 2 382.508 0.526 10 30 GCEELP C#CCNc1nc(N2CCC([NH+](C)C)CC2)nc(N2CCC([NH+](C)C)CC2)[nH+]1 ZINC000804347109 1201964481 /nfs/dbraw/zinc/96/44/81/1201964481.db2.gz GICHCGBAVQJDPO-UHFFFAOYSA-N 3 2 386.548 0.399 10 30 GCEELP C#CCNc1nc(N2CCC([NH+](C)C)CC2)[nH+]c(N2CCC([NH+](C)C)CC2)n1 ZINC000804347109 1201964486 /nfs/dbraw/zinc/96/44/86/1201964486.db2.gz GICHCGBAVQJDPO-UHFFFAOYSA-N 3 2 386.548 0.399 10 30 GCEELP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CC[NH+]2CCc3ccccc3C2)CC1 ZINC000769703354 1202069321 /nfs/dbraw/zinc/06/93/21/1202069321.db2.gz KQFTUTWKXZZIGV-UHFFFAOYSA-N 2 2 382.508 0.719 10 30 GCEELP C#CCNC(=O)C[N@H+]1CCCN(C(=O)CC[NH+]2CCc3ccccc3C2)CC1 ZINC000769703354 1202069325 /nfs/dbraw/zinc/06/93/25/1202069325.db2.gz KQFTUTWKXZZIGV-UHFFFAOYSA-N 2 2 382.508 0.719 10 30 GCEELP C#CCNC(=O)C[NH+]1CCCN(C(=O)CC[N@@H+]2CCc3ccccc3C2)CC1 ZINC000769703354 1202069328 /nfs/dbraw/zinc/06/93/28/1202069328.db2.gz KQFTUTWKXZZIGV-UHFFFAOYSA-N 2 2 382.508 0.719 10 30 GCEELP C#CCNC(=O)C[NH+]1CCCN(C(=O)CC[N@H+]2CCc3ccccc3C2)CC1 ZINC000769703354 1202069331 /nfs/dbraw/zinc/06/93/31/1202069331.db2.gz KQFTUTWKXZZIGV-UHFFFAOYSA-N 2 2 382.508 0.719 10 30 GCEELP C#CCC[NH+]1CCN(C(=O)[C@@H]2CC[C@H](C(=O)N3CC[NH+](CCC#C)CC3)C2)CC1 ZINC000298500037 1184859551 /nfs/dbraw/zinc/85/95/51/1184859551.db2.gz KCFJKWMSSLEKPD-OYRHEFFESA-N 2 2 398.551 0.738 10 30 GCEELP CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261948115 1195157124 /nfs/dbraw/zinc/15/71/24/1195157124.db2.gz GMGGHQMDFNZMRQ-CGTJXYLNSA-N 2 2 379.549 0.861 10 30 GCEELP CN1CC[N@H+](C)C[C@@H]1CNC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000329358813 1196188826 /nfs/dbraw/zinc/18/88/26/1196188826.db2.gz HQMUAUUMEQEZRS-IBGZPJMESA-N 2 2 375.517 0.768 10 30 GCEELP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000329358813 1196188829 /nfs/dbraw/zinc/18/88/29/1196188829.db2.gz HQMUAUUMEQEZRS-IBGZPJMESA-N 2 2 375.517 0.768 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)NCC[C@H]1CCN(C(=O)[C@@H]2CCC[N@@H+]2CC#C)C1 ZINC000923150072 1200840097 /nfs/dbraw/zinc/84/00/97/1200840097.db2.gz PRFGGNILIYWCNE-UFYCRDLUSA-N 2 2 384.524 0.536 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)NCC[C@H]1CCN(C(=O)[C@@H]2CCC[N@H+]2CC#C)C1 ZINC000923150072 1200840102 /nfs/dbraw/zinc/84/01/02/1200840102.db2.gz PRFGGNILIYWCNE-UFYCRDLUSA-N 2 2 384.524 0.536 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)N1CC[C@H](CCNC(=O)[C@@H]2CCC[N@@H+]2CC#C)C1 ZINC000923150072 1200840107 /nfs/dbraw/zinc/84/01/07/1200840107.db2.gz PRFGGNILIYWCNE-UFYCRDLUSA-N 2 2 384.524 0.536 10 30 GCEELP C#CC[NH+]1CCC[C@H]1C(=O)N1CC[C@H](CCNC(=O)[C@@H]2CCC[N@H+]2CC#C)C1 ZINC000923150072 1200840114 /nfs/dbraw/zinc/84/01/14/1200840114.db2.gz PRFGGNILIYWCNE-UFYCRDLUSA-N 2 2 384.524 0.536 10 30 GCEELP [NH2+]=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)NC1CCCCC1 ZINC000261973861 1186106066 /nfs/dbraw/zinc/10/60/66/1186106066.db2.gz FDVXIWGIHFXVRE-UHFFFAOYSA-N 2 2 394.545 0.770 10 30 GCEELP C[NH+]1CCN(S(=O)(=O)c2ccc3c(Cl)cnc(NC(N)=[NH2+])c3c2)CC1 ZINC000014960724 212149168 /nfs/dbraw/zinc/14/91/68/212149168.db2.gz LBCZLHDJYLATSU-UHFFFAOYSA-N 2 2 382.877 0.729 10 30 GCEELP CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261948117 1195156851 /nfs/dbraw/zinc/15/68/51/1195156851.db2.gz GMGGHQMDFNZMRQ-JQHSSLGASA-N 2 2 379.549 0.861 10 30 GCEELP COc1ccc(CNC(=O)C(=O)N[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)cc1C#N ZINC000806210079 1205551399 /nfs/dbraw/zinc/55/13/99/1205551399.db2.gz DHDVEOOTGZQWLV-KRWDZBQOSA-N 2 2 399.495 0.468 10 30 GCEELP COc1ccc(CNC(=O)C(=O)N[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)cc1C#N ZINC000806210079 1205551401 /nfs/dbraw/zinc/55/14/01/1205551401.db2.gz DHDVEOOTGZQWLV-KRWDZBQOSA-N 2 2 399.495 0.468 10 30 GCEELP C[NH+](C)CCNC(=O)C1CC[NH+](CCS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000179121790 1187096761 /nfs/dbraw/zinc/09/67/61/1187096761.db2.gz VEVBHHGITPRNBJ-UHFFFAOYSA-N 2 2 392.525 0.722 10 30 GCEELP C=CC[C@@]1(C(=O)N(C)C2CC[NH+](CC(=O)N3CC[NH+](C)CC3)CC2)CCC[NH2+]1 ZINC000662790449 1190030127 /nfs/dbraw/zinc/03/01/27/1190030127.db2.gz KFJMEFRWPNEEFW-NRFANRHFSA-N 3 2 391.560 0.382 10 30 GCEELP C[NH+]=C(NCc1nnc2n1CCCCC2)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261955822 1195228485 /nfs/dbraw/zinc/22/84/85/1195228485.db2.gz IRCKSHZDZSDVKP-UHFFFAOYSA-N 2 2 390.536 0.176 10 30 GCEELP CN1CC[N@H+](C)C[C@H]1CNC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000329358814 1196188786 /nfs/dbraw/zinc/18/87/86/1196188786.db2.gz HQMUAUUMEQEZRS-LJQANCHMSA-N 2 2 375.517 0.768 10 30 GCEELP CN1CC[N@@H+](C)C[C@H]1CNC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000329358814 1196188787 /nfs/dbraw/zinc/18/87/87/1196188787.db2.gz HQMUAUUMEQEZRS-LJQANCHMSA-N 2 2 375.517 0.768 10 30 GCEELP C#CC[NH+]1CCC[C@H](NC(=O)[C@@H]2CC[C@H](C(=O)N[C@@H]3CCC[N@H+](CC#C)C3)C2)C1 ZINC000923555022 1201114318 /nfs/dbraw/zinc/11/43/18/1201114318.db2.gz MHQQTLMQEXZLGT-UJOPUZHASA-N 2 2 398.551 0.830 10 30 GCEELP