smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1cncn1-c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001162842522 1067329525 /nfs/dbraw/zinc/32/95/25/1067329525.db2.gz PHBHBIRSTQEDQT-KBPBESRZSA-N 2 0 458.483 -1.674 20 5 JABDRP COc1nc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)ccc1[N+](=O)[O-] ZINC001163438393 1067332060 /nfs/dbraw/zinc/33/20/60/1067332060.db2.gz BLTFOZJTNCPBRB-KBPBESRZSA-N 2 0 491.509 -1.731 20 5 JABDRP COc1cc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1[N+](=O)[O-] ZINC001163438411 1067332180 /nfs/dbraw/zinc/33/21/80/1067332180.db2.gz BNEVXSYRJULFDS-KBPBESRZSA-N 2 0 491.509 -1.731 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc(Cl)cc([N+](=O)[O-])n2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163438518 1067332374 /nfs/dbraw/zinc/33/23/74/1067332374.db2.gz CXAHGMFTQUJNGC-KBPBESRZSA-N 2 0 495.928 -1.086 20 5 JABDRP Cc1ccnc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)c1[N+](=O)[O-] ZINC001163438525 1067332545 /nfs/dbraw/zinc/33/25/45/1067332545.db2.gz DAOOQBUFVVCTHN-GJZGRUSLSA-N 2 0 475.510 -1.431 20 5 JABDRP Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)c([N+](=O)[O-])c1 ZINC001163438535 1067332774 /nfs/dbraw/zinc/33/27/74/1067332774.db2.gz DIKMYOBQGDWIJW-GJZGRUSLSA-N 2 0 475.510 -1.431 20 5 JABDRP COc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)c([N+](=O)[O-])c1 ZINC001163438552 1067332522 /nfs/dbraw/zinc/33/25/22/1067332522.db2.gz FEKVBOSLFHTTLS-GJZGRUSLSA-N 2 0 491.509 -1.731 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc(Cl)cc2[N+](=O)[O-])cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163438765 1067333289 /nfs/dbraw/zinc/33/32/89/1067333289.db2.gz GHTMVXUNRLADOH-KBPBESRZSA-N 2 0 495.928 -1.086 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc([N+](=O)[O-])cc2Cl)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163438775 1067333374 /nfs/dbraw/zinc/33/33/74/1067333374.db2.gz GOIVGKKNVJPHDA-GJZGRUSLSA-N 2 0 495.928 -1.086 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc(F)cc2[N+](=O)[O-])cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163438853 1067333886 /nfs/dbraw/zinc/33/38/86/1067333886.db2.gz HCQQTVKFRJVNDC-KBPBESRZSA-N 2 0 479.473 -1.600 20 5 JABDRP Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)ccc1[N+](=O)[O-] ZINC001163438876 1067333697 /nfs/dbraw/zinc/33/36/97/1067333697.db2.gz HMONIMVLVPBMCP-GJZGRUSLSA-N 2 0 475.510 -1.431 20 5 JABDRP Cc1c([N+](=O)[O-])cc[n+]([O-])c1-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438880 1067333992 /nfs/dbraw/zinc/33/39/92/1067333992.db2.gz OCUQVQDUYMKFFD-GJZGRUSLSA-N 2 0 491.509 -2.193 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc([N+](=O)[O-])ccn2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163438895 1067334261 /nfs/dbraw/zinc/33/42/61/1067334261.db2.gz HYEODSLKBLKZCT-GJZGRUSLSA-N 2 0 461.483 -1.739 20 5 JABDRP Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1[N+](=O)[O-] ZINC001163438897 1067334676 /nfs/dbraw/zinc/33/46/76/1067334676.db2.gz OLTCCHNLYNTNOC-KBPBESRZSA-N 2 0 476.498 -2.036 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2ncc([N+](=O)[O-])cc2F)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163439203 1067335003 /nfs/dbraw/zinc/33/50/03/1067335003.db2.gz LRXKKGATXARXKI-GJZGRUSLSA-N 2 0 479.473 -1.600 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc([N+](=O)[O-])cc[n+]2[O-])cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163439276 1067335672 /nfs/dbraw/zinc/33/56/72/1067335672.db2.gz MPDCUVKSPSBMEI-GJZGRUSLSA-N 2 0 477.482 -2.501 20 5 JABDRP Cc1cc([N+](=O)[O-])cnc1-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439583 1067336361 /nfs/dbraw/zinc/33/63/61/1067336361.db2.gz PTOJMUITEOTWHW-HOTGVXAUSA-N 2 0 475.510 -1.431 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2nccc(Cl)c2[N+](=O)[O-])cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163439591 1067336074 /nfs/dbraw/zinc/33/60/74/1067336074.db2.gz QAFVDIYQDZCNPG-KBPBESRZSA-N 2 0 495.928 -1.086 20 5 JABDRP Cc1ncc([N+](=O)[O-])c(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439665 1067336686 /nfs/dbraw/zinc/33/66/86/1067336686.db2.gz QVQLESUWDCJSAS-KBPBESRZSA-N 2 0 476.498 -2.036 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2cccc([N+](=O)[O-])n2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163439696 1067336800 /nfs/dbraw/zinc/33/68/00/1067336800.db2.gz RNLFEQFQDJLZGH-KBPBESRZSA-N 2 0 461.483 -1.739 20 5 JABDRP Cc1c(C)c(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1[N+](=O)[O-] ZINC001163439697 1067337272 /nfs/dbraw/zinc/33/72/72/1067337272.db2.gz YLGWHMGZOVUELZ-HOTGVXAUSA-N 2 0 489.537 -1.123 20 5 JABDRP Cc1cc(C)c([N+](=O)[O-])c(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439728 1067337227 /nfs/dbraw/zinc/33/72/27/1067337227.db2.gz ZGDPTDZDQNDVTG-HOTGVXAUSA-N 2 0 489.537 -1.123 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc(Cl)ncc2[N+](=O)[O-])cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163439760 1067338020 /nfs/dbraw/zinc/33/80/20/1067338020.db2.gz SYGYHTBKYLCLGQ-STQMWFEESA-N 2 0 495.928 -1.086 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn(-c2cc([N+](=O)[O-])cc(Cl)n2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001163439846 1067338483 /nfs/dbraw/zinc/33/84/83/1067338483.db2.gz XLYKKARKXWWTMS-KBPBESRZSA-N 2 0 495.928 -1.086 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn([C@H]2CC[C@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001169006611 1067106468 /nfs/dbraw/zinc/10/64/68/1067106468.db2.gz IRDISVLQWGEUPG-HJWJTTGWSA-N 2 0 466.543 -1.414 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn([C@H]2CC[C@@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001169006612 1067106435 /nfs/dbraw/zinc/10/64/35/1067106435.db2.gz IRDISVLQWGEUPG-IWCQGFGOSA-N 2 0 466.543 -1.414 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn([C@@H]2CC[C@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001169006613 1067106320 /nfs/dbraw/zinc/10/63/20/1067106320.db2.gz IRDISVLQWGEUPG-ORQFMDKSSA-N 2 0 466.543 -1.414 20 5 JABDRP NC(=O)CNC(=O)[C@H](Cc1cn([C@@H]2CC[C@@H](C[N+](=O)[O-])C2)cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC001169006616 1067106547 /nfs/dbraw/zinc/10/65/47/1067106547.db2.gz IRDISVLQWGEUPG-SIXLDLHFSA-N 2 0 466.543 -1.414 20 5 JABDRP