smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(Cc2cn3c(n2)CN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)CC3)CC1 ZINC001159424912 1068351456 /nfs/dbraw/zinc/35/14/56/1068351456.db2.gz NFAPWBGSVQPSNK-CVEARBPZSA-N 2 0 426.543 -1.321 20 30 IAEDRP CN1CCN(CC[NH+](C)C)C(=O)C12CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CC2 ZINC001159609960 1068360337 /nfs/dbraw/zinc/36/03/37/1068360337.db2.gz LLMAUFGSCZYBKA-CVEARBPZSA-N 2 0 445.586 -1.610 20 30 IAEDRP N#Cc1cccnc1-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438446 1068393486 /nfs/dbraw/zinc/39/34/86/1068393486.db2.gz BVUSDYJNHDLZAT-HOTGVXAUSA-N 2 0 441.496 -1.776 20 30 IAEDRP N#Cc1nccnc1-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438834 1068394688 /nfs/dbraw/zinc/39/46/88/1068394688.db2.gz GWEOKLQHXIOTHO-KBPBESRZSA-N 2 0 442.484 -2.381 20 30 IAEDRP N#Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)cn1 ZINC001163439427 1068394389 /nfs/dbraw/zinc/39/43/89/1068394389.db2.gz OMOJBTZSUCMMOE-GJZGRUSLSA-N 2 0 442.484 -2.381 20 30 IAEDRP N#Cc1ccc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)nc1 ZINC001163439724 1068395457 /nfs/dbraw/zinc/39/54/57/1068395457.db2.gz RWBBOLHONWESIN-HOTGVXAUSA-N 2 0 441.496 -1.776 20 30 IAEDRP N#Cc1cncc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439791 1068395320 /nfs/dbraw/zinc/39/53/20/1068395320.db2.gz VDRAWXLWDSOPQD-GJZGRUSLSA-N 2 0 442.484 -2.381 20 30 IAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)n2cnc(N)c(Cl)c2=NC[C@@H]2CC[NH2+]C[C@@H]2O)C1 ZINC001218778732 1068406895 /nfs/dbraw/zinc/40/68/95/1068406895.db2.gz JGKAPRNUYDFXSV-USZNOCQGSA-N 2 0 448.933 -1.663 20 30 IAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)n2cnc(N)c(Cl)c2=NC[C@@H]2CC[NH2+]C[C@H]2O)C1 ZINC001218778733 1068406674 /nfs/dbraw/zinc/40/66/74/1068406674.db2.gz JGKAPRNUYDFXSV-WHOHXGKFSA-N 2 0 448.933 -1.663 20 30 IAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)n2cnc(N)c(Cl)c2=NC[C@H]2CC[NH2+]C[C@H]2O)C1 ZINC001218778734 1068406745 /nfs/dbraw/zinc/40/67/45/1068406745.db2.gz JGKAPRNUYDFXSV-WISYIIOYSA-N 2 0 448.933 -1.663 20 30 IAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)n2cnc(N)c(Cl)c2=NC[C@H]2CC[NH2+]C[C@@H]2O)C1 ZINC001218778735 1068406880 /nfs/dbraw/zinc/40/68/80/1068406880.db2.gz JGKAPRNUYDFXSV-WYUUTHIRSA-N 2 0 448.933 -1.663 20 30 IAEDRP N#CC1(NC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC001220643466 1068423688 /nfs/dbraw/zinc/42/36/88/1068423688.db2.gz GGJJRUGDFBDXLA-UHFFFAOYSA-N 2 0 443.508 -2.032 20 30 IAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)NCc2cc(N3CCS(=O)(=O)CC3)cc[nH+]2)C1 ZINC001221148888 1068428205 /nfs/dbraw/zinc/42/82/05/1068428205.db2.gz SJLHAKPFUDJACR-CABCVRRESA-N 2 0 432.524 -1.361 20 30 IAEDRP C#CC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001221351790 1068431626 /nfs/dbraw/zinc/43/16/26/1068431626.db2.gz LUGWZMAUJICPCW-QAETUUGQSA-N 2 0 436.557 -1.432 20 30 IAEDRP N#C[C@H]1CC[C@H](n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)C1 ZINC001254652367 1068461160 /nfs/dbraw/zinc/46/11/60/1068461160.db2.gz CHWFBECAKWZAOP-HJWJTTGWSA-N 2 0 432.529 -1.167 20 30 IAEDRP N#C[C@@H]1CC[C@H](n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)C1 ZINC001254652368 1068460879 /nfs/dbraw/zinc/46/08/79/1068460879.db2.gz CHWFBECAKWZAOP-IWCQGFGOSA-N 2 0 432.529 -1.167 20 30 IAEDRP N#C[C@H]1CC[C@@H](n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)C1 ZINC001254652369 1068461086 /nfs/dbraw/zinc/46/10/86/1068461086.db2.gz CHWFBECAKWZAOP-ORQFMDKSSA-N 2 0 432.529 -1.167 20 30 IAEDRP N#C[C@@H]1CC[C@@H](n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)C1 ZINC001254652370 1068461041 /nfs/dbraw/zinc/46/10/41/1068461041.db2.gz CHWFBECAKWZAOP-SIXLDLHFSA-N 2 0 432.529 -1.167 20 30 IAEDRP