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)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)[O-] ZINC000003872255 204021282 /nfs/dbraw/zinc/02/12/82/204021282.db2.gz OCMQTALHBUOBFN-CABCVRRESA-N -1 1 392.456 -0.596 40 0 GBABMM CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)[O-] ZINC000003872256 570352600 /nfs/dbraw/zinc/35/26/00/570352600.db2.gz OCMQTALHBUOBFN-HUUCEWRRSA-N -1 1 392.456 -0.596 40 0 GBABMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)[O-] ZINC000003872257 570352619 /nfs/dbraw/zinc/35/26/19/570352619.db2.gz OCMQTALHBUOBFN-GJZGRUSLSA-N -1 1 392.456 -0.596 40 0 GBABMM CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)[O-] ZINC000003872258 570352655 /nfs/dbraw/zinc/35/26/55/570352655.db2.gz OCMQTALHBUOBFN-LSDHHAIUSA-N -1 1 392.456 -0.596 40 0 GBABMM COc1ccc(CC[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC ZINC000004337509 204038805 /nfs/dbraw/zinc/03/88/05/204038805.db2.gz KFIILRAASLPMCI-UHFFFAOYSA-N -1 1 383.426 -0.378 40 0 GBABMM O=c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NCCc2ccccc2)[n-]1 ZINC000005395606 570437402 /nfs/dbraw/zinc/43/74/02/570437402.db2.gz XXHAZFAEDJTBDG-VYHVBIQSSA-N -1 1 387.396 -0.614 40 0 GBABMM O=c1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NCCc2ccccc2)[n-]1 ZINC000005395607 570437386 /nfs/dbraw/zinc/43/73/86/570437386.db2.gz XXHAZFAEDJTBDG-ZCTGUTNYSA-N -1 1 387.396 -0.614 40 0 GBABMM O=c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(NCCc2ccccc2)[n-]1 ZINC000005395608 204130652 /nfs/dbraw/zinc/13/06/52/204130652.db2.gz XXHAZFAEDJTBDG-SYEQVDHESA-N -1 1 387.396 -0.614 40 0 GBABMM O=c1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(NCCc2ccccc2)[n-]1 ZINC000005395609 204130352 /nfs/dbraw/zinc/13/03/52/204130352.db2.gz XXHAZFAEDJTBDG-XZBIERFOSA-N -1 1 387.396 -0.614 40 0 GBABMM CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](n2ncc(=O)[n-]c2=S)OC[C@@H]1OC(C)=O ZINC000006143107 570468963 /nfs/dbraw/zinc/46/89/63/570468963.db2.gz WWNGRXMBPRJWRM-SQNXGDPESA-N -1 1 387.370 -0.375 40 0 GBABMM CC(=O)O[C@@H]1CO[C@@H](n2ncc(=O)[n-]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006143108 570469075 /nfs/dbraw/zinc/46/90/75/570469075.db2.gz WWNGRXMBPRJWRM-OJAKKHQRSA-N -1 1 387.370 -0.375 40 0 GBABMM CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1n1ncc(=O)[n-]c1=S ZINC000006143109 570469004 /nfs/dbraw/zinc/46/90/04/570469004.db2.gz WWNGRXMBPRJWRM-WKSBVSIWSA-N -1 1 387.370 -0.375 40 0 GBABMM CC(=O)O[C@@H]1CO[C@@H](n2ncc(=O)[n-]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011691710 570797056 /nfs/dbraw/zinc/79/70/56/570797056.db2.gz WWNGRXMBPRJWRM-FOUMNBMASA-N -1 1 387.370 -0.375 40 0 GBABMM CC(=O)O[C@@H]1[C@@H](OC(C)=O)CO[C@@H](n2ncc(=O)[n-]c2=S)[C@H]1OC(C)=O ZINC000011691711 570797071 /nfs/dbraw/zinc/79/70/71/570797071.db2.gz WWNGRXMBPRJWRM-ZBAXXZLZSA-N -1 1 387.370 -0.375 40 0 GBABMM CC(=O)O[C@@H]1[C@@H](OC(C)=O)CO[C@H](n2ncc(=O)[n-]c2=S)[C@H]1OC(C)=O ZINC000011691712 221121173 /nfs/dbraw/zinc/12/11/73/221121173.db2.gz WWNGRXMBPRJWRM-RYDUCSDGSA-N -1 1 387.370 -0.375 40 0 GBABMM COc1cc(C)ccc1OCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000019715968 210287517 /nfs/dbraw/zinc/28/75/17/210287517.db2.gz KPWUTSRERFUSKU-UHFFFAOYSA-N -1 1 383.426 -0.242 40 0 GBABMM O=C1CSC(=O)N1[C@@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000028284037 530078511 /nfs/dbraw/zinc/07/85/11/530078511.db2.gz XWSKYFMRDAGPEK-JGVFFNPUSA-N -1 1 388.427 -0.240 40 0 GBABMM O=C1CSC(=O)N1[C@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000028284040 530078467 /nfs/dbraw/zinc/07/84/67/530078467.db2.gz XWSKYFMRDAGPEK-YUMQZZPRSA-N -1 1 388.427 -0.240 40 0 GBABMM O=C1CSC(=O)N1[C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000028284041 530078310 /nfs/dbraw/zinc/07/83/10/530078310.db2.gz XWSKYFMRDAGPEK-HTQZYQBOSA-N -1 1 388.427 -0.240 40 0 GBABMM O=C1CSC(=O)N1[C@H]1CCCC[C@H]1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000028284043 530078416 /nfs/dbraw/zinc/07/84/16/530078416.db2.gz XWSKYFMRDAGPEK-SFYZADRCSA-N -1 1 388.427 -0.240 40 0 GBABMM CCNc1nc(NCC)[n-]c(=NNC(=S)NC[C@@H]2CCS(=O)(=O)C2)n1 ZINC000073667145 208037310 /nfs/dbraw/zinc/03/73/10/208037310.db2.gz JDNHZFXBPIKMOA-VIFPVBQESA-N -1 1 388.523 -0.039 40 0 GBABMM CCNc1nc(NCC)[n-]c(=NNC(=S)NC[C@H]2CCS(=O)(=O)C2)n1 ZINC000073667149 222271197 /nfs/dbraw/zinc/27/11/97/222271197.db2.gz JDNHZFXBPIKMOA-SECBINFHSA-N -1 1 388.523 -0.039 40 0 GBABMM Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/C[N-]C(=O)C(F)(F)F ZINC000078094434 222296262 /nfs/dbraw/zinc/29/62/62/222296262.db2.gz WYMZPLFAGMLVFK-HFVMFMDWSA-N -1 1 378.307 -0.842 40 0 GBABMM NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000223298432 530196826 /nfs/dbraw/zinc/19/68/26/530196826.db2.gz AXNJGUHFXGHSPV-UHFFFAOYSA-N -1 1 385.423 -0.001 40 0 GBABMM O=C([O-])c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289777 560031885 /nfs/dbraw/zinc/03/18/85/560031885.db2.gz OLTASLTYSXKJGH-DLBZAZTESA-N -1 1 389.452 -0.401 40 0 biogenic,in-vitro GBABMM O=C([O-])c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289778 560031941 /nfs/dbraw/zinc/03/19/41/560031941.db2.gz OLTASLTYSXKJGH-IAGOWNOFSA-N -1 1 389.452 -0.401 40 0 biogenic,in-vitro GBABMM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCN[C@@H]1CCS(=O)(=O)C1 ZINC000575425673 530301127 /nfs/dbraw/zinc/30/11/27/530301127.db2.gz GNQAOCRRPLPVCC-GFCCVEGCSA-N -1 1 376.456 -0.252 40 0 GBABMM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCN[C@H]1CCS(=O)(=O)C1 ZINC000575425674 530300875 /nfs/dbraw/zinc/30/08/75/530300875.db2.gz GNQAOCRRPLPVCC-LBPRGKRZSA-N -1 1 376.456 -0.252 40 0 GBABMM