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@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000017655291 553599319 /nfs/dbraw/zinc/59/93/19/553599319.db2.gz NTQVODZUQIATFS-WAUHAFJUSA-N 1 0 615.773 -1.677 10 0 KAAERO [NH3+][C@@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])c(CCC[C@H]([NH3+])C(=O)[O-])c(CC[C@H]([NH3+])C(=O)[O-])c1)C(=O)[O-] ZINC000035024527 554033605 /nfs/dbraw/zinc/03/36/05/554033605.db2.gz VEVRNHHLCPGNDU-MUGJNUQGSA-O 1 0 526.611 -1.020 10 0 endogenous,in-man KAAERO [NH3+][C@@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])cc(CC[C@H]([NH3+])C(=O)[O-])c1CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000035024788 554033457 /nfs/dbraw/zinc/03/34/57/554033457.db2.gz RGXCTRIQQODGIZ-VJANTYMQSA-O 1 0 526.611 -1.020 10 0 in-man KAAERO CCNC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C ZINC000043328183 562647871 /nfs/dbraw/zinc/64/78/71/562647871.db2.gz LJDJUTISHBMCCV-YJCZMGKZSA-N 1 0 620.745 -4.040 10 0 KAAERO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)[O-] ZINC000068014377 554538167 /nfs/dbraw/zinc/53/81/67/554538167.db2.gz PCHDRPGPBONCMT-QORCZRPOSA-N 1 0 651.725 -1.809 10 0 KAAERO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000071788369 553638621 /nfs/dbraw/zinc/63/86/21/553638621.db2.gz NVHPXYIRNJFKTE-VNTMZGSJSA-N 1 0 603.681 -2.835 10 0 KAAERO C[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC1=O ZINC000071788370 553638595 /nfs/dbraw/zinc/63/85/95/553638595.db2.gz SMFHXHGBDFBWOX-OFOKGCAXSA-N 1 0 617.708 -2.446 10 0 KAAERO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000085545339 553683374 /nfs/dbraw/zinc/68/33/74/553683374.db2.gz UCBRMNXTPDDSKN-CQJMVLFOSA-N 1 0 729.861 -1.708 10 0 KAAERO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC ZINC000095546518 562758525 /nfs/dbraw/zinc/75/85/25/562758525.db2.gz OZXURBBJHFLDSZ-VLDKAQFRSA-N 1 0 761.918 -1.369 10 0 KAAERO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095857547 553714120 /nfs/dbraw/zinc/71/41/20/553714120.db2.gz ILBHHEXPXBRSKB-XUJYPJAKSA-N 1 0 711.821 -1.415 10 0 KAAERO CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C2CCCCC2)C3)[C@H](O)[C@@H]1O ZINC000097976354 553968986 /nfs/dbraw/zinc/96/89/86/553968986.db2.gz AQXQICBSCRCHJC-NYWUXBNHSA-N 1 0 521.615 -2.053 10 0 KAAERO CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C2CC[NH2+]CC2)C3)[C@H](O)[C@@H]1O ZINC000097976358 553968969 /nfs/dbraw/zinc/96/89/69/553968969.db2.gz UCKZXJUOCANNNG-YTXRLFPLSA-N 1 0 522.603 -3.634 10 0 KAAERO CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](CC(C)(C)C)C3)[C@H](O)[C@@H]1O ZINC000097976360 553968949 /nfs/dbraw/zinc/96/89/49/553968949.db2.gz FEDAIXUKKMRIQL-QMFSJDNRSA-N 1 0 509.604 -2.340 10 0 KAAERO CS(=O)(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](CC2CCCCC2)C3)[C@H](O)[C@@H]1O ZINC000097976410 553969321 /nfs/dbraw/zinc/96/93/21/553969321.db2.gz OYKVMVLQXKUPIX-PAANBGOBSA-N 1 0 571.697 -2.393 10 0 KAAERO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3S(=O)(=O)c3cccc(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3CC[NH2+]CC3)N1)[C@@H](O)[C@H]2O ZINC000097976427 553969936 /nfs/dbraw/zinc/96/99/36/553969936.db2.gz RONZZDZVHVGTCQ-IGCWHWMGSA-N 1 0 638.719 -2.653 10 0 KAAERO CS(=O)(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C2CCCC2)C3)[C@H](O)[C@@H]1O ZINC000097976467 553970348 /nfs/dbraw/zinc/97/03/48/553970348.db2.gz IGMJPSFGGIVKMQ-QYVNXHJBSA-N 1 0 543.643 -3.030 10 0 KAAERO CS(=O)(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](CC1CC1)C3)[C@H](O)[C@@H]2O ZINC000097976561 553971112 /nfs/dbraw/zinc/97/11/12/553971112.db2.gz GTLRLHIAWFLPLW-QMFSJDNRSA-N 1 0 516.617 -2.663 10 0 KAAERO COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CC[NH+](C)CC1)C3)[C@H](O)[C@@H]2O ZINC000097976623 553971808 /nfs/dbraw/zinc/97/18/08/553971808.db2.gz ZCPQIEJLYSEGNU-VICWBLINSA-N 1 0 553.657 -2.765 10 0 KAAERO COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](CC1CC1)C3)[C@H](O)[C@@H]2O ZINC000097976629 553971769 /nfs/dbraw/zinc/97/17/69/553971769.db2.gz WKUKLRHDNJAGIR-ZWJIQWELSA-N 1 0 510.588 -2.449 10 0 KAAERO NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000100138385 554227263 /nfs/dbraw/zinc/22/72/63/554227263.db2.gz KMMIMOQMKSAUEP-MLCQCVOFSA-N 1 0 628.687 -2.585 10 0 KAAERO COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C(C)C)C3)[C@H](O)[C@@H]1O ZINC000108317207 571423186 /nfs/dbraw/zinc/42/31/86/571423186.db2.gz PCXBCROCRVSRKT-OCWMMRLVSA-N 1 0 511.576 -3.351 10 0 KAAERO COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C2CCCCC2)C3)[C@H](O)[C@@H]1O ZINC000108317215 571423328 /nfs/dbraw/zinc/42/33/28/571423328.db2.gz OMRYBFXABGPOEM-VMMXISGZSA-N 1 0 551.641 -2.427 10 0 KAAERO CC(C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000164326134 571545793 /nfs/dbraw/zinc/54/57/93/571545793.db2.gz PSWFFKRAVBDQEG-LKZRYDKBSA-N 1 0 679.776 -2.191 10 0 KAAERO [NH3+][C@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])cc(CC[C@@H]([NH3+])C(=O)[O-])c1CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000255999121 571856305 /nfs/dbraw/zinc/85/63/05/571856305.db2.gz RGXCTRIQQODGIZ-YDZRNGNQSA-O 1 0 526.611 -1.020 10 0 endogenous,in-man KAAERO [NH3+][C@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])cc(CC[C@H]([NH3+])C(=O)[O-])c1CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000255999122 574422007 /nfs/dbraw/zinc/42/20/07/574422007.db2.gz RGXCTRIQQODGIZ-YRXWBPOGSA-O 1 0 526.611 -1.020 10 0 endogenous,in-man KAAERO [NH3+][C@@H](CCC(=O)N[C@H]1CSCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C(=O)[O-] ZINC000299872210 572140704 /nfs/dbraw/zinc/14/07/04/572140704.db2.gz DECAJNDCXFXQOV-TUFLPTIASA-N 1 0 749.914 -3.955 10 0 KAAERO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H]2O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000301320003 572143112 /nfs/dbraw/zinc/14/31/12/572143112.db2.gz GUPUFVWCDYSPBQ-BUFNZIFYSA-N 1 0 792.848 -5.869 10 0 KAAERO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H]2O[C@@H](C[NH3+])[C@@H](O)[C@@H](O)[C@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000301320004 572143071 /nfs/dbraw/zinc/14/30/71/572143071.db2.gz GUPUFVWCDYSPBQ-DRKWXVHISA-N 1 0 792.848 -5.869 10 0 KAAERO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H]2O[C@@H](C[NH3+])[C@H](O)[C@H](O)[C@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000301320005 572143182 /nfs/dbraw/zinc/14/31/82/572143182.db2.gz GUPUFVWCDYSPBQ-NRSZZCKHSA-N 1 0 792.848 -5.869 10 0 KAAERO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H]2O[C@@H](C[NH3+])[C@H](O)[C@@H](O)[C@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000301320006 572143148 /nfs/dbraw/zinc/14/31/48/572143148.db2.gz GUPUFVWCDYSPBQ-YWAITBFISA-N 1 0 792.848 -5.869 10 0 KAAERO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000301320073 572143545 /nfs/dbraw/zinc/14/35/45/572143545.db2.gz LAROZEWEPNAWMD-VNTMZGSJSA-N 1 0 619.680 -3.129 10 0 KAAERO