smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CC2(CCN(c3nc(Cl)ccc3C[NH+]3CCCC3)CC2)c2cc(F)ccc21 ZINC001164424025 718937375 /nfs/dbraw/zinc/93/73/75/718937375.db2.gz MSYHFIWNEMYYTB-UHFFFAOYSA-N 1 2 413.924 4.595 20 0 HJADLO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2C[C@H]3c4ccccc4C(=O)[C@H]3C2)n1 ZINC001164402172 718848711 /nfs/dbraw/zinc/84/87/11/718848711.db2.gz FMLGHNBWEWJFPX-OALUTQOASA-N 1 2 420.582 4.566 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3occc3n1)CC2 ZINC001164658961 719350889 /nfs/dbraw/zinc/35/08/89/719350889.db2.gz NHDFGEUFKDKLOL-UHFFFAOYSA-N 1 2 413.525 4.523 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3occc3n1)CC2 ZINC001164658961 719350891 /nfs/dbraw/zinc/35/08/91/719350891.db2.gz NHDFGEUFKDKLOL-UHFFFAOYSA-N 1 2 413.525 4.523 20 0 HJADLO Cc1ccc2c(n1)N(Cc1cccnc1)CC[N@H+](C(C)(C)c1ccnc(Cl)c1)C2 ZINC001164953464 722006643 /nfs/dbraw/zinc/00/66/43/722006643.db2.gz QUGOAHKRYSKPSR-UHFFFAOYSA-N 1 2 407.949 4.591 20 0 HJADLO Cc1ccc2c(n1)N(Cc1cccnc1)CC[N@@H+](C(C)(C)c1ccnc(Cl)c1)C2 ZINC001164953464 722006644 /nfs/dbraw/zinc/00/66/44/722006644.db2.gz QUGOAHKRYSKPSR-UHFFFAOYSA-N 1 2 407.949 4.591 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc3ccccc3cn1)CC2 ZINC001164663509 719347635 /nfs/dbraw/zinc/34/76/35/719347635.db2.gz IWTOZTGZKAKDJQ-UHFFFAOYSA-N 1 2 423.564 4.930 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc3ccccc3cn1)CC2 ZINC001164663509 719347639 /nfs/dbraw/zinc/34/76/39/719347639.db2.gz IWTOZTGZKAKDJQ-UHFFFAOYSA-N 1 2 423.564 4.930 20 0 HJADLO Cc1c(Cl)cnc(Cl)c1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164671488 719520288 /nfs/dbraw/zinc/52/02/88/719520288.db2.gz FGJIMBIMNZRDOS-UHFFFAOYSA-N 1 2 424.347 4.707 20 0 HJADLO Cc1c(Cl)cnc(Cl)c1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164671488 719520301 /nfs/dbraw/zinc/52/03/01/719520301.db2.gz FGJIMBIMNZRDOS-UHFFFAOYSA-N 1 2 424.347 4.707 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C)c(Cl)cn1)CC2 ZINC001164663557 719347494 /nfs/dbraw/zinc/34/74/94/719347494.db2.gz KNXKAXWFEFAZCH-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C)c(Cl)cn1)CC2 ZINC001164663557 719347495 /nfs/dbraw/zinc/34/74/95/719347495.db2.gz KNXKAXWFEFAZCH-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC(C)(c1ccnc(Cl)c1)[N@@H+]1CCc2c(COCc3ccccn3)cncc2C1 ZINC001164763606 721271295 /nfs/dbraw/zinc/27/12/95/721271295.db2.gz CVMILCFUZVHCIG-UHFFFAOYSA-N 1 2 408.933 4.535 20 0 HJADLO CC(C)(c1ccnc(Cl)c1)[N@H+]1CCc2c(COCc3ccccn3)cncc2C1 ZINC001164763606 721271300 /nfs/dbraw/zinc/27/13/00/721271300.db2.gz CVMILCFUZVHCIG-UHFFFAOYSA-N 1 2 408.933 4.535 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@@H]3[C@H]2CC[N@@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725553 720359143 /nfs/dbraw/zinc/35/91/43/720359143.db2.gz NMOJXGBIKQKELI-VXGBXAGGSA-N 1 2 418.155 4.943 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@@H]3[C@H]2CC[N@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725553 720359148 /nfs/dbraw/zinc/35/91/48/720359148.db2.gz NMOJXGBIKQKELI-VXGBXAGGSA-N 1 2 418.155 4.943 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc(C)n1)CC2 ZINC001164663763 719346335 /nfs/dbraw/zinc/34/63/35/719346335.db2.gz LNIDOHLIAFTQSR-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc(C)n1)CC2 ZINC001164663763 719346338 /nfs/dbraw/zinc/34/63/38/719346338.db2.gz LNIDOHLIAFTQSR-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(Cl)c(C)n1)CC2 ZINC001164663383 719349198 /nfs/dbraw/zinc/34/91/98/719349198.db2.gz FQIJZFDOYYOGCI-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(Cl)c(C)n1)CC2 ZINC001164663383 719349199 /nfs/dbraw/zinc/34/91/99/719349199.db2.gz FQIJZFDOYYOGCI-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO Cc1nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c(Cl)cc1Cl ZINC001164672794 719519615 /nfs/dbraw/zinc/51/96/15/719519615.db2.gz OERHBZWZEZNYHD-UHFFFAOYSA-N 1 2 424.347 4.707 20 0 HJADLO Cc1nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c(Cl)cc1Cl ZINC001164672794 719519624 /nfs/dbraw/zinc/51/96/24/719519624.db2.gz OERHBZWZEZNYHD-UHFFFAOYSA-N 1 2 424.347 4.707 20 0 HJADLO Cc1ccc(Cl)cc1N1CC[NH+](Cc2nnc(-c3cccc(Cl)c3)o2)CC1 ZINC000058022679 571315411 /nfs/dbraw/zinc/31/54/11/571315411.db2.gz YVNNOOZHEJMJBE-UHFFFAOYSA-N 1 2 403.313 4.674 20 0 HJADLO C1=CC2(CCN(c3ncnc4c3C[N@H+](Cc3ccccc3)CC4)CC2)c2ccccc21 ZINC001164421843 718907824 /nfs/dbraw/zinc/90/78/24/718907824.db2.gz UZBLPHVVAHRNRW-UHFFFAOYSA-N 1 2 408.549 4.600 20 0 HJADLO C1=CC2(CCN(c3ncnc4c3C[N@@H+](Cc3ccccc3)CC4)CC2)c2ccccc21 ZINC001164421843 718907831 /nfs/dbraw/zinc/90/78/31/718907831.db2.gz UZBLPHVVAHRNRW-UHFFFAOYSA-N 1 2 408.549 4.600 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3ccoc31)CC2 ZINC001164662878 719347067 /nfs/dbraw/zinc/34/70/67/719347067.db2.gz AOPXQWHOWPAESZ-UHFFFAOYSA-N 1 2 413.525 4.523 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3ccoc31)CC2 ZINC001164662878 719347069 /nfs/dbraw/zinc/34/70/69/719347069.db2.gz AOPXQWHOWPAESZ-UHFFFAOYSA-N 1 2 413.525 4.523 20 0 HJADLO Cc1cc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc2ccccc12 ZINC001164673901 719506181 /nfs/dbraw/zinc/50/61/81/719506181.db2.gz UQLJIDAZQYSOHL-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO Cc1cc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc2ccccc12 ZINC001164673901 719506190 /nfs/dbraw/zinc/50/61/90/719506190.db2.gz UQLJIDAZQYSOHL-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@@H]3[C@@H]2CC[N@@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725550 720358902 /nfs/dbraw/zinc/35/89/02/720358902.db2.gz NMOJXGBIKQKELI-NEPJUHHUSA-N 1 2 418.155 4.943 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@@H]3[C@@H]2CC[N@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725550 720358904 /nfs/dbraw/zinc/35/89/04/720358904.db2.gz NMOJXGBIKQKELI-NEPJUHHUSA-N 1 2 418.155 4.943 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@H]3[C@H]2CC[N@@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725551 720359393 /nfs/dbraw/zinc/35/93/93/720359393.db2.gz NMOJXGBIKQKELI-NWDGAFQWSA-N 1 2 418.155 4.943 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@H]3[C@H]2CC[N@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725551 720359399 /nfs/dbraw/zinc/35/93/99/720359399.db2.gz NMOJXGBIKQKELI-NWDGAFQWSA-N 1 2 418.155 4.943 20 0 HJADLO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2C[C@@H]3c4ccccc4C(=O)[C@@H]3C2)n1 ZINC001164402175 718848717 /nfs/dbraw/zinc/84/87/17/718848717.db2.gz FMLGHNBWEWJFPX-RTBURBONSA-N 1 2 420.582 4.566 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C)cc1Cl)CC2 ZINC001164663143 719346429 /nfs/dbraw/zinc/34/64/29/719346429.db2.gz FDLIYRZDGIWYLD-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C)cc1Cl)CC2 ZINC001164663143 719346432 /nfs/dbraw/zinc/34/64/32/719346432.db2.gz FDLIYRZDGIWYLD-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3occc31)CC2 ZINC001164662647 719345678 /nfs/dbraw/zinc/34/56/78/719345678.db2.gz RDICHUIRAJGSQZ-UHFFFAOYSA-N 1 2 413.525 4.523 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3occc31)CC2 ZINC001164662647 719345680 /nfs/dbraw/zinc/34/56/80/719345680.db2.gz RDICHUIRAJGSQZ-UHFFFAOYSA-N 1 2 413.525 4.523 20 0 HJADLO Cc1cc2ccccc2nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164674504 719500255 /nfs/dbraw/zinc/50/02/55/719500255.db2.gz YOIBBGCFUJHNMU-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO Cc1cc2ccccc2nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164674504 719500266 /nfs/dbraw/zinc/50/02/66/719500266.db2.gz YOIBBGCFUJHNMU-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO Cc1cccc2ccc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)nc12 ZINC001164668468 719492967 /nfs/dbraw/zinc/49/29/67/719492967.db2.gz PWZZWTKKXBOMCK-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO Cc1cccc2ccc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)nc12 ZINC001164668468 719492975 /nfs/dbraw/zinc/49/29/75/719492975.db2.gz PWZZWTKKXBOMCK-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2C[C@@H]3C(=O)c4ccccc4[C@H]3C2)n1 ZINC001164402169 718848898 /nfs/dbraw/zinc/84/88/98/718848898.db2.gz FMLGHNBWEWJFPX-MOPGFXCFSA-N 1 2 420.582 4.566 20 0 HJADLO Cc1ccc2nc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)ccc2c1 ZINC001164669062 719492538 /nfs/dbraw/zinc/49/25/38/719492538.db2.gz SNEXIJDWVRWABW-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO Cc1ccc2nc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)ccc2c1 ZINC001164669062 719492550 /nfs/dbraw/zinc/49/25/50/719492550.db2.gz SNEXIJDWVRWABW-UHFFFAOYSA-N 1 2 405.517 4.554 20 0 HJADLO Cc1nc(C)c(CCNC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)s1 ZINC000078713318 370698631 /nfs/dbraw/zinc/69/86/31/370698631.db2.gz ATKBBIOQOSUMNQ-UHFFFAOYSA-N 1 2 422.579 4.672 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@H]3[C@@H]2CC[N@@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725552 720359723 /nfs/dbraw/zinc/35/97/23/720359723.db2.gz NMOJXGBIKQKELI-RYUDHWBXSA-N 1 2 418.155 4.943 20 0 HJADLO Clc1nc(Cl)c(N2CC[C@H]3[C@@H]2CC[N@H+]3Cc2cccnc2)c(Cl)c1Cl ZINC001164725552 720359729 /nfs/dbraw/zinc/35/97/29/720359729.db2.gz NMOJXGBIKQKELI-RYUDHWBXSA-N 1 2 418.155 4.943 20 0 HJADLO CCN1CCn2c(-c3ccccc3)cnc2C12CCN(c1cccc(C3CC3)[nH+]1)CC2 ZINC001164664960 719355916 /nfs/dbraw/zinc/35/59/16/719355916.db2.gz SXOMDFTYXYLZTM-UHFFFAOYSA-N 1 2 413.569 4.654 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3ccccc3n1)CC2 ZINC001164664529 719345657 /nfs/dbraw/zinc/34/56/57/719345657.db2.gz XAGXDXQKDUCMOA-UHFFFAOYSA-N 1 2 423.564 4.930 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3ccccc3n1)CC2 ZINC001164664529 719345661 /nfs/dbraw/zinc/34/56/61/719345661.db2.gz XAGXDXQKDUCMOA-UHFFFAOYSA-N 1 2 423.564 4.930 20 0 HJADLO Cc1nc(C)c(CCNC(=O)c2ccccc2SCc2cn3ccccc3[nH+]2)s1 ZINC000594681060 370708815 /nfs/dbraw/zinc/70/88/15/370708815.db2.gz LPUFEZCMFMFAIE-UHFFFAOYSA-N 1 2 422.579 4.672 20 0 HJADLO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2C[C@H]3c4ccccc4C(=O)[C@@H]3C2)n1 ZINC001164402174 718848825 /nfs/dbraw/zinc/84/88/25/718848825.db2.gz FMLGHNBWEWJFPX-RBUKOAKNSA-N 1 2 420.582 4.566 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)ccc1Cl)CC2 ZINC001164664157 719347913 /nfs/dbraw/zinc/34/79/13/719347913.db2.gz SNKYDXYPIAMXJZ-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)ccc1Cl)CC2 ZINC001164664157 719347915 /nfs/dbraw/zinc/34/79/15/719347915.db2.gz SNKYDXYPIAMXJZ-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO Fc1ccc(C[N@@H+]2CCOCC23CCN(c2cc(-c4ccccc4)ccn2)CC3)cc1 ZINC001164672148 719499682 /nfs/dbraw/zinc/49/96/82/719499682.db2.gz FTSOVDAXCCUAQS-UHFFFAOYSA-N 1 2 417.528 4.759 20 0 HJADLO Fc1ccc(C[N@H+]2CCOCC23CCN(c2cc(-c4ccccc4)ccn2)CC3)cc1 ZINC001164672148 719499687 /nfs/dbraw/zinc/49/96/87/719499687.db2.gz FTSOVDAXCCUAQS-UHFFFAOYSA-N 1 2 417.528 4.759 20 0 HJADLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ccc1C)CC2 ZINC001164661298 719345348 /nfs/dbraw/zinc/34/53/48/719345348.db2.gz KIRFGOROJWETCY-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ccc1C)CC2 ZINC001164661298 719345350 /nfs/dbraw/zinc/34/53/50/719345350.db2.gz KIRFGOROJWETCY-UHFFFAOYSA-N 1 2 421.976 4.738 20 0 HJADLO