smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](F)C(=Nc1cccc2c(=O)[nH][n-]c(=O)c12)c1c([O-])[nH]c(=S)[n-]c1=O ZINC000009873619 1071900462 /nfs/dbraw/zinc/90/04/62/1071900462.db2.gz CCEZNGUQPHPMCZ-SECBINFHSA-N -3 1 421.366 -1.076 20 0 HAADML COC(=O)[C@@H](F)C(=Nc1cccc2c(=O)[nH][n-]c(=O)c12)c1c([O-])[nH]c(=S)[n-]c1=O ZINC000009873621 1071900292 /nfs/dbraw/zinc/90/02/92/1071900292.db2.gz CCEZNGUQPHPMCZ-VIFPVBQESA-N -3 1 421.366 -1.076 20 0 HAADML Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000530809712 1071192606 /nfs/dbraw/zinc/19/26/06/1071192606.db2.gz XQXUORQHZCCYAW-NEPJUHHUSA-N -2 1 423.451 -1.028 20 0 HAADML Cc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000530809713 1071192718 /nfs/dbraw/zinc/19/27/18/1071192718.db2.gz XQXUORQHZCCYAW-NWDGAFQWSA-N -2 1 423.451 -1.028 20 0 HAADML Cc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000530809714 1071192668 /nfs/dbraw/zinc/19/26/68/1071192668.db2.gz XQXUORQHZCCYAW-RYUDHWBXSA-N -2 1 423.451 -1.028 20 0 HAADML Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000530809715 1071193563 /nfs/dbraw/zinc/19/35/63/1071193563.db2.gz XQXUORQHZCCYAW-VXGBXAGGSA-N -2 1 423.451 -1.028 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c(=O)n(C)c1=O ZINC000547548687 1071949048 /nfs/dbraw/zinc/94/90/48/1071949048.db2.gz NZEZABRRBRBMGI-NSHDSACASA-N -2 1 412.380 -1.034 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@@H](Cc2ccc3c(c2)OCO3)C(=O)[O-])c(=O)n(C)c1=O ZINC000547552345 1071948977 /nfs/dbraw/zinc/94/89/77/1071948977.db2.gz HPUMMIUMXOQKGZ-JTQLQIEISA-N -2 1 411.392 -1.213 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@H](Cc2ccc3c(c2)OCO3)C(=O)[O-])c(=O)n(C)c1=O ZINC000547552346 1071949025 /nfs/dbraw/zinc/94/90/25/1071949025.db2.gz HPUMMIUMXOQKGZ-SNVBAGLBSA-N -2 1 411.392 -1.213 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@H](Cc2c[nH]c3ncccc23)C(=O)[O-])c(=O)n(C)c1=O ZINC000547870950 1070808829 /nfs/dbraw/zinc/80/88/29/1070808829.db2.gz QBOBEGKTKVXHKW-LLVKDONJSA-N -2 1 407.408 -1.066 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@@H](Cc2c[nH]c3ncccc23)C(=O)[O-])c(=O)n(C)c1=O ZINC000547870951 1070808515 /nfs/dbraw/zinc/80/85/15/1070808515.db2.gz QBOBEGKTKVXHKW-NSHDSACASA-N -2 1 407.408 -1.066 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@H](Cc2c[nH]c3cccnc23)C(=O)[O-])c(=O)n(C)c1=O ZINC000576457789 1072027580 /nfs/dbraw/zinc/02/75/80/1072027580.db2.gz JKEVEIJTJVZKKM-LLVKDONJSA-N -2 1 407.408 -1.066 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@@H](Cc2c[nH]c3cccnc23)C(=O)[O-])c(=O)n(C)c1=O ZINC000576457806 1072028076 /nfs/dbraw/zinc/02/80/76/1072028076.db2.gz JKEVEIJTJVZKKM-NSHDSACASA-N -2 1 407.408 -1.066 20 0 HAADML Cn1cc(S(=O)(=O)[N-]C(C)(C)CC(=O)NC(C)(C)CC(=O)[O-])c(=O)n(C)c1=O ZINC000582161197 1070852198 /nfs/dbraw/zinc/85/21/98/1070852198.db2.gz UWODMKHYESYCQS-UHFFFAOYSA-N -2 1 418.472 -1.100 20 0 HAADML Cn1cc(S(=O)(=O)[N-][C@H](CCC(=O)OC(C)(C)C)C(=O)[O-])c(=O)n(C)c1=O ZINC000618448372 1071546256 /nfs/dbraw/zinc/54/62/56/1071546256.db2.gz BGAOAGREISIYMJ-SECBINFHSA-N -2 1 405.429 -1.063 20 0 HAADML Cn1[n-]c(COC(=O)C(F)(F)C(F)(F)C(=O)OCc2nc(=O)n(C)[n-]2)nc1=O ZINC000765487719 1071572820 /nfs/dbraw/zinc/57/28/20/1071572820.db2.gz FLZBFMHFISRBCN-UHFFFAOYSA-N -2 1 412.256 -1.413 20 0 HAADML Cn1[n-]c(COC(=O)c2cccc(C(=O)OCc3nc(=O)n(C)[n-]3)c2N)nc1=O ZINC000815253519 1071727961 /nfs/dbraw/zinc/72/79/61/1071727961.db2.gz FSXHQFLQZIOBAC-UHFFFAOYSA-N -2 1 403.355 -1.174 20 0 HAADML O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H]([N-]S(=O)(=O)c2nccs2)[C@@H](O)[C@@H]1O ZINC001187921065 1071858025 /nfs/dbraw/zinc/85/80/25/1071858025.db2.gz WFXLSYMANHKYFT-FMDGEEDCSA-N -2 1 406.416 -2.952 20 0 HAADML O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H]([N-]S(=O)(=O)c2nccs2)[C@@H](O)[C@@H]1O ZINC001187921066 1071857982 /nfs/dbraw/zinc/85/79/82/1071857982.db2.gz WFXLSYMANHKYFT-PVFLNQBWSA-N -2 1 406.416 -2.952 20 0 HAADML O=c1cc(O[C@H](CN2CCOCC2)CS(=O)(=O)[O-])nc(N2CCOCC2)[n-]1 ZINC001226723656 1072286160 /nfs/dbraw/zinc/28/61/60/1072286160.db2.gz ZMMPPGZDHGRYSJ-GFCCVEGCSA-N -2 1 404.445 -1.014 20 0 HAADML O=c1cc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])nc(N2CCOCC2)[n-]1 ZINC001226723660 1072285868 /nfs/dbraw/zinc/28/58/68/1072285868.db2.gz ZMMPPGZDHGRYSJ-LBPRGKRZSA-N -2 1 404.445 -1.014 20 0 HAADML COC(=O)CS(=O)(=O)[N-]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-] ZINC001259018607 1072333309 /nfs/dbraw/zinc/33/33/09/1072333309.db2.gz DCRXYPJKAWZIFG-UHFFFAOYSA-N -3 1 409.317 -1.107 20 0 HAADML COC(=O)CS(=O)(=O)[N-]c1ncnc2c1ncn2CCOC[P@](=O)([O-])O ZINC001259018607 1072333302 /nfs/dbraw/zinc/33/33/02/1072333302.db2.gz DCRXYPJKAWZIFG-UHFFFAOYSA-N -2 1 409.317 -1.107 20 0 HAADML NS(=O)(=O)[N-]c1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O ZINC001260074626 1072338065 /nfs/dbraw/zinc/33/80/65/1072338065.db2.gz MLNKOBOXTXSZRG-GAWUUDPSSA-N -2 1 408.289 -1.784 20 0 HAADML NS(=O)(=O)[N-]c1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O ZINC001260074628 1072338042 /nfs/dbraw/zinc/33/80/42/1072338042.db2.gz MLNKOBOXTXSZRG-XJCFNFQFSA-N -2 1 408.289 -1.784 20 0 HAADML NS(=O)(=O)[N-]c1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O ZINC001260074754 1072338118 /nfs/dbraw/zinc/33/81/18/1072338118.db2.gz MLNKOBOXTXSZRG-KQYNXXCUSA-N -2 1 408.289 -1.784 20 0 HAADML NS(=O)(=O)[N-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1 ZINC001260074863 1072337865 /nfs/dbraw/zinc/33/78/65/1072337865.db2.gz PRKDTFFQPOLVOL-RRKCRQDMSA-N -3 1 410.305 -1.801 20 0 HAADML NS(=O)(=O)[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@@H]12 ZINC001260075366 1072338024 /nfs/dbraw/zinc/33/80/24/1072338024.db2.gz BVUHUPUDXDKVPK-GAWUUDPSSA-N -2 1 408.289 -1.784 20 0 HAADML NS(=O)(=O)[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@H]12 ZINC001260075367 1072337841 /nfs/dbraw/zinc/33/78/41/1072337841.db2.gz BVUHUPUDXDKVPK-XJCFNFQFSA-N -2 1 408.289 -1.784 20 0 HAADML