smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000029324716 562013308 /nfs/dbraw/zinc/01/33/08/562013308.db2.gz DPQKYJCLYHDFLT-QKUYTOGTSA-N 2 3 723.920 -0.746 1 0 KBAFHP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+] ZINC000042803139 562088097 /nfs/dbraw/zinc/08/80/97/562088097.db2.gz NVXQLCGDGVEKBK-LFBFJMOVSA-N 3 3 587.770 -0.636 1 0 KBAFHP CN(C)S(=O)(=O)c1ccc(N2CCN(C(=O)CNCCC[NH2+]CCCC[NH2+]CCCN)CC2)c2nonc21 ZINC000043080639 562645856 /nfs/dbraw/zinc/64/58/56/562645856.db2.gz IIBLXXPLSYBCPS-UHFFFAOYSA-N 2 3 553.734 -0.590 1 0 KBAFHP NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN=C(N)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O ZINC000084653504 562746867 /nfs/dbraw/zinc/74/68/67/562746867.db2.gz QIWQGHHPOUFQSH-XFTNXAEASA-N 2 3 728.859 -0.623 1 0 KBAFHP CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1cccc(CN)c1 ZINC000084670973 562748412 /nfs/dbraw/zinc/74/84/12/562748412.db2.gz MEHMODNCAZZFSG-KLJDGLGGSA-N 2 3 667.816 -0.200 1 0 KBAFHP NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN=C(N)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O ZINC000084704688 562749843 /nfs/dbraw/zinc/74/98/43/562749843.db2.gz QIWQGHHPOUFQSH-QUAHOIDUSA-N 2 3 728.859 -0.623 1 0 KBAFHP NCCC[NH2+]CCCC[NH2+]CCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12 ZINC000095576368 562770610 /nfs/dbraw/zinc/77/06/10/562770610.db2.gz ZBWQBTGXGZUFNG-QHCPKHFHSA-N 2 3 588.754 -0.123 1 0 KBAFHP NC(=[NH2+])NCC[C@@H](N)C(=O)NCCCCCCCC[NH2+]CCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1 ZINC000095593370 562776242 /nfs/dbraw/zinc/77/62/42/562776242.db2.gz SMAWIOJONBFWHL-RPWUZVMVSA-N 2 3 589.786 -0.267 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCC[NH2+]CCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O ZINC000095593945 562776370 /nfs/dbraw/zinc/77/63/70/562776370.db2.gz YKEFMYZTQUPHTQ-ZEQRLZLVSA-N 2 3 635.811 -0.466 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCCCCCCC[NH2+]CCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O ZINC000095594612 562776518 /nfs/dbraw/zinc/77/65/18/562776518.db2.gz XGBGASALZVXTHW-ZEQRLZLVSA-N 2 3 635.811 -0.466 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCCCCCC[NH2+]CCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O ZINC000095594827 562776536 /nfs/dbraw/zinc/77/65/36/562776536.db2.gz JHBPFTXJBKFTTD-ZEQRLZLVSA-N 2 3 635.811 -0.466 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCCCC[NH2+]CCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O ZINC000095595064 562776640 /nfs/dbraw/zinc/77/66/40/562776640.db2.gz WCAYMJJRQCAKEU-ZEQRLZLVSA-N 2 3 635.811 -0.466 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCCC[NH2+]CCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O ZINC000095596129 562776874 /nfs/dbraw/zinc/77/68/74/562776874.db2.gz QUIDUYNONCGJJB-ZEQRLZLVSA-N 2 3 635.811 -0.466 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCC[NH2+]CCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O ZINC000095596142 562776886 /nfs/dbraw/zinc/77/68/86/562776886.db2.gz QRAQEDVFYQNBFW-ZEQRLZLVSA-N 2 3 635.811 -0.466 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)NCCCCCCC[NH2+]CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O ZINC000095596617 562777027 /nfs/dbraw/zinc/77/70/27/562777027.db2.gz RNOUIDKUCKQSAJ-ZEQRLZLVSA-N 2 3 635.811 -0.466 1 0 KBAFHP COCCOCCC(=O)N[C@@H](CN)C(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCC(CC[NH3+])CC2)c1 ZINC000096175803 562792055 /nfs/dbraw/zinc/79/20/55/562792055.db2.gz SJZXUJLTUJYLOE-NSOVKSMOSA-N 2 3 688.852 -0.117 1 0 KBAFHP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1cnc(-c2ccccc2)[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169341632 562860857 /nfs/dbraw/zinc/86/08/57/562860857.db2.gz DTIIWHMCXGNGRT-SDHOMARFSA-N 2 3 632.774 -0.241 1 0 KBAFHP COc1ccc(-c2ncc(C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)[nH]2)cc1 ZINC000169341640 562860863 /nfs/dbraw/zinc/86/08/63/562860863.db2.gz QTMXMSUFWLQRSG-GSDHBNRESA-N 2 3 662.800 -0.232 1 0 KBAFHP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(-c2ccc(C(C)(C)C)cc2)[nH]1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000169341655 562860927 /nfs/dbraw/zinc/86/09/27/562860927.db2.gz JZTZQSMTXHFFNI-FKBYEOEOSA-N 2 3 613.768 -0.087 1 0 KBAFHP CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCC(=O)NCCCN(C)CCC[NH3+])n(C)c4)n3)n(C)c2)n1 ZINC000299834841 562886574 /nfs/dbraw/zinc/88/65/74/562886574.db2.gz ZTAXBLHHACBQON-UHFFFAOYSA-N 2 3 819.929 -0.041 1 0 KBAFHP NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+])c1 ZINC000299859297 562892688 /nfs/dbraw/zinc/89/26/88/562892688.db2.gz WRZUYBFSKCEYEK-JRHULHRVSA-N 3 3 772.952 -0.307 1 0 KBAFHP NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+])c1 ZINC000299859298 562892665 /nfs/dbraw/zinc/89/26/65/562892665.db2.gz WRZUYBFSKCEYEK-MAPGQBHESA-N 3 3 772.952 -0.307 1 0 KBAFHP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+])c1 ZINC000299859299 562892695 /nfs/dbraw/zinc/89/26/95/562892695.db2.gz WRZUYBFSKCEYEK-VHFAWWBMSA-N 3 3 772.952 -0.307 1 0 KBAFHP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+])c1 ZINC000299859300 562892673 /nfs/dbraw/zinc/89/26/73/562892673.db2.gz WRZUYBFSKCEYEK-WQKZBMBISA-N 3 3 772.952 -0.307 1 0 KBAFHP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+] ZINC000299859843 562892823 /nfs/dbraw/zinc/89/28/23/562892823.db2.gz YUGKODAPQRQKOP-BTYYIWBCSA-N 3 3 731.903 -0.597 1 0 KBAFHP NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+] ZINC000299859848 562892817 /nfs/dbraw/zinc/89/28/17/562892817.db2.gz YUGKODAPQRQKOP-OTVXFJNRSA-N 3 3 731.903 -0.597 1 0 KBAFHP NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+] ZINC000299859853 562892834 /nfs/dbraw/zinc/89/28/34/562892834.db2.gz YUGKODAPQRQKOP-QNARPTCLSA-N 3 3 731.903 -0.597 1 0 KBAFHP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)CCC[NH3+] ZINC000299859859 562892839 /nfs/dbraw/zinc/89/28/39/562892839.db2.gz YUGKODAPQRQKOP-XAFFTLPBSA-N 3 3 731.903 -0.597 1 0 KBAFHP NCCS(=O)(=O)N(CC(N)=O)C[C@H](CCCC[NH3+])NC(=O)CN(C[C@@H]([NH3+])Cc1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000473112948 562898762 /nfs/dbraw/zinc/89/87/62/562898762.db2.gz GSAFCXPFXFSFOB-UIOOFZCWSA-N 2 3 639.845 -0.922 1 0 KBAFHP