smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ccc1[N+](=O)[O-] ZINC001163438393 1067332068 /nfs/dbraw/zinc/33/20/68/1067332068.db2.gz BLTFOZJTNCPBRB-KBPBESRZSA-N 1 3 491.509 -1.731 20 5 JABDHO COc1cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1[N+](=O)[O-] ZINC001163438411 1067332186 /nfs/dbraw/zinc/33/21/86/1067332186.db2.gz BNEVXSYRJULFDS-KBPBESRZSA-N 1 3 491.509 -1.731 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc(Cl)cc([N+](=O)[O-])n2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163438518 1067332388 /nfs/dbraw/zinc/33/23/88/1067332388.db2.gz CXAHGMFTQUJNGC-KBPBESRZSA-N 1 3 495.928 -1.086 20 5 JABDHO Cc1ccnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1[N+](=O)[O-] ZINC001163438525 1067332557 /nfs/dbraw/zinc/33/25/57/1067332557.db2.gz DAOOQBUFVVCTHN-GJZGRUSLSA-N 1 3 475.510 -1.431 20 5 JABDHO Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c([N+](=O)[O-])c1 ZINC001163438535 1067332783 /nfs/dbraw/zinc/33/27/83/1067332783.db2.gz DIKMYOBQGDWIJW-GJZGRUSLSA-N 1 3 475.510 -1.431 20 5 JABDHO COc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c([N+](=O)[O-])c1 ZINC001163438552 1067332530 /nfs/dbraw/zinc/33/25/30/1067332530.db2.gz FEKVBOSLFHTTLS-GJZGRUSLSA-N 1 3 491.509 -1.731 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc(Cl)cc2[N+](=O)[O-])cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163438765 1067333300 /nfs/dbraw/zinc/33/33/00/1067333300.db2.gz GHTMVXUNRLADOH-KBPBESRZSA-N 1 3 495.928 -1.086 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc([N+](=O)[O-])cc2Cl)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163438775 1067333387 /nfs/dbraw/zinc/33/33/87/1067333387.db2.gz GOIVGKKNVJPHDA-GJZGRUSLSA-N 1 3 495.928 -1.086 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc(F)cc2[N+](=O)[O-])cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163438853 1067333894 /nfs/dbraw/zinc/33/38/94/1067333894.db2.gz HCQQTVKFRJVNDC-KBPBESRZSA-N 1 3 479.473 -1.600 20 5 JABDHO Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ccc1[N+](=O)[O-] ZINC001163438876 1067333706 /nfs/dbraw/zinc/33/37/06/1067333706.db2.gz HMONIMVLVPBMCP-GJZGRUSLSA-N 1 3 475.510 -1.431 20 5 JABDHO Cc1c([N+](=O)[O-])cc[n+]([O-])c1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438880 1067334004 /nfs/dbraw/zinc/33/40/04/1067334004.db2.gz OCUQVQDUYMKFFD-GJZGRUSLSA-N 1 3 491.509 -2.193 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc([N+](=O)[O-])ccn2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163438895 1067334271 /nfs/dbraw/zinc/33/42/71/1067334271.db2.gz HYEODSLKBLKZCT-GJZGRUSLSA-N 1 3 461.483 -1.739 20 5 JABDHO Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1[N+](=O)[O-] ZINC001163438897 1067334687 /nfs/dbraw/zinc/33/46/87/1067334687.db2.gz OLTCCHNLYNTNOC-KBPBESRZSA-N 1 3 476.498 -2.036 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc([N+](=O)[O-])cc2F)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163439203 1067335008 /nfs/dbraw/zinc/33/50/08/1067335008.db2.gz LRXKKGATXARXKI-GJZGRUSLSA-N 1 3 479.473 -1.600 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc([N+](=O)[O-])cc[n+]2[O-])cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163439276 1067335683 /nfs/dbraw/zinc/33/56/83/1067335683.db2.gz MPDCUVKSPSBMEI-GJZGRUSLSA-N 1 3 477.482 -2.501 20 5 JABDHO Cc1cc([N+](=O)[O-])cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439583 1067336370 /nfs/dbraw/zinc/33/63/70/1067336370.db2.gz PTOJMUITEOTWHW-HOTGVXAUSA-N 1 3 475.510 -1.431 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2nccc(Cl)c2[N+](=O)[O-])cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163439591 1067336088 /nfs/dbraw/zinc/33/60/88/1067336088.db2.gz QAFVDIYQDZCNPG-KBPBESRZSA-N 1 3 495.928 -1.086 20 5 JABDHO Cc1ncc([N+](=O)[O-])c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439665 1067336699 /nfs/dbraw/zinc/33/66/99/1067336699.db2.gz QVQLESUWDCJSAS-KBPBESRZSA-N 1 3 476.498 -2.036 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2cccc([N+](=O)[O-])n2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163439696 1067336814 /nfs/dbraw/zinc/33/68/14/1067336814.db2.gz RNLFEQFQDJLZGH-KBPBESRZSA-N 1 3 461.483 -1.739 20 5 JABDHO Cc1c(C)c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1[N+](=O)[O-] ZINC001163439697 1067337286 /nfs/dbraw/zinc/33/72/86/1067337286.db2.gz YLGWHMGZOVUELZ-HOTGVXAUSA-N 1 3 489.537 -1.123 20 5 JABDHO Cc1cc(C)c([N+](=O)[O-])c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439728 1067337239 /nfs/dbraw/zinc/33/72/39/1067337239.db2.gz ZGDPTDZDQNDVTG-HOTGVXAUSA-N 1 3 489.537 -1.123 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc(Cl)ncc2[N+](=O)[O-])cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163439760 1067338035 /nfs/dbraw/zinc/33/80/35/1067338035.db2.gz SYGYHTBKYLCLGQ-STQMWFEESA-N 1 3 495.928 -1.086 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc([N+](=O)[O-])cc(Cl)n2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001163439846 1067338491 /nfs/dbraw/zinc/33/84/91/1067338491.db2.gz XLYKKARKXWWTMS-KBPBESRZSA-N 1 3 495.928 -1.086 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn([C@H]2CC[C@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001169006611 1067106473 /nfs/dbraw/zinc/10/64/73/1067106473.db2.gz IRDISVLQWGEUPG-HJWJTTGWSA-N 1 3 466.543 -1.414 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn([C@H]2CC[C@@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001169006612 1067106440 /nfs/dbraw/zinc/10/64/40/1067106440.db2.gz IRDISVLQWGEUPG-IWCQGFGOSA-N 1 3 466.543 -1.414 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn([C@@H]2CC[C@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001169006613 1067106333 /nfs/dbraw/zinc/10/63/33/1067106333.db2.gz IRDISVLQWGEUPG-ORQFMDKSSA-N 1 3 466.543 -1.414 20 5 JABDHO NC(=O)CNC(=O)[C@H](Cc1cn([C@@H]2CC[C@@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H](N)CCCC[NH3+] ZINC001169006616 1067106549 /nfs/dbraw/zinc/10/65/49/1067106549.db2.gz IRDISVLQWGEUPG-SIXLDLHFSA-N 1 3 466.543 -1.414 20 5 JABDHO