smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C(=O)N2CCC[C@H]2C[C@H](O)c2ccco2)c1[O-] ZINC000159533232 186125658 /nfs/dbraw/zinc/12/56/58/186125658.db2.gz ZNYPRPKCAJAKMC-ZFWWWQNUSA-N -1 3 315.369 3.022 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1nccs1 ZINC000159933377 292803625 /nfs/dbraw/zinc/80/36/25/292803625.db2.gz URJUMQOKWGFRJP-LLVKDONJSA-N -1 3 316.835 3.226 10 70 DGIEHM Cc1c2cc(C)ccc2[nH]c1C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000160806211 432742613 /nfs/dbraw/zinc/74/26/13/432742613.db2.gz HQSKMGWUDKAVMG-UHFFFAOYSA-N -1 3 323.278 3.174 10 70 DGIEHM Cc1c2cc(C)ccc2[nH]c1C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000160806211 432742617 /nfs/dbraw/zinc/74/26/17/432742617.db2.gz HQSKMGWUDKAVMG-UHFFFAOYSA-N -1 3 323.278 3.174 10 70 DGIEHM O=C(NCc1ccc([O-])c(F)c1)NC[C@H]1C[C@@H]1c1ccccc1 ZINC000159656164 546055439 /nfs/dbraw/zinc/05/54/39/546055439.db2.gz IIGIQEDDCWYYDU-HUUCEWRRSA-N -1 3 314.360 3.134 10 70 DGIEHM Cc1cccc(C(=O)N2CCC[C@H]2C[C@@H](O)c2ccco2)c1[O-] ZINC000159533515 186125491 /nfs/dbraw/zinc/12/54/91/186125491.db2.gz ZNYPRPKCAJAKMC-DZGCQCFKSA-N -1 3 315.369 3.022 10 70 DGIEHM C[C@H]1CC[C@@H](C(=O)Nc2cc(Cc3ccccc3)ccc2[O-])O1 ZINC000159872184 432699797 /nfs/dbraw/zinc/69/97/97/432699797.db2.gz VJLPHPHTTFOMOU-UGSOOPFHSA-N -1 3 311.381 3.489 10 70 DGIEHM O=C(NCCCc1cccc(F)c1)NCc1ccc([O-])c(F)c1 ZINC000159523188 292794405 /nfs/dbraw/zinc/79/44/05/292794405.db2.gz DDYMCTDHNGLNOI-UHFFFAOYSA-N -1 3 320.339 3.102 10 70 DGIEHM O=C(NCc1ccc([O-])c(F)c1)NC[C@@H]1C[C@H]1c1ccccc1 ZINC000159656301 186133526 /nfs/dbraw/zinc/13/35/26/186133526.db2.gz IIGIQEDDCWYYDU-GJZGRUSLSA-N -1 3 314.360 3.134 10 70 DGIEHM Cc1cccc(C(=O)N2CCC[C@@H]2C[C@@H](O)c2ccco2)c1[O-] ZINC000159533375 186125769 /nfs/dbraw/zinc/12/57/69/186125769.db2.gz ZNYPRPKCAJAKMC-UKRRQHHQSA-N -1 3 315.369 3.022 10 70 DGIEHM Cc1ccc([C@@H](C)[N-]S(=O)(=O)Cc2c(F)cccc2F)o1 ZINC000160179730 197391174 /nfs/dbraw/zinc/39/11/74/197391174.db2.gz ANYFGXLSWRZIAV-SNVBAGLBSA-N -1 3 315.341 3.047 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1C)c1nccs1 ZINC000159951463 400732179 /nfs/dbraw/zinc/73/21/79/400732179.db2.gz DUBDXVVIIQPDKW-LLVKDONJSA-N -1 3 314.407 3.020 10 70 DGIEHM Cc1ccc(-c2nnc(NC(=O)CCc3ccc(C)cc3)[n-]2)o1 ZINC000160377307 525848833 /nfs/dbraw/zinc/84/88/33/525848833.db2.gz RSJLRSYZIMJCPD-UHFFFAOYSA-N -1 3 310.357 3.253 10 70 DGIEHM Cc1ccc(-c2n[n-]c(NC(=O)CCc3ccc(C)cc3)n2)o1 ZINC000160377307 525848844 /nfs/dbraw/zinc/84/88/44/525848844.db2.gz RSJLRSYZIMJCPD-UHFFFAOYSA-N -1 3 310.357 3.253 10 70 DGIEHM Cc1ccc(-c2nc(NC(=O)CCc3ccc(C)cc3)n[n-]2)o1 ZINC000160377307 525848850 /nfs/dbraw/zinc/84/88/50/525848850.db2.gz RSJLRSYZIMJCPD-UHFFFAOYSA-N -1 3 310.357 3.253 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1)c1nccs1 ZINC000159964735 432703351 /nfs/dbraw/zinc/70/33/51/432703351.db2.gz WTAFXPMKRALLDL-LLVKDONJSA-N -1 3 316.835 3.226 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1ccccc1Cl)c1nccs1 ZINC000159974460 400732320 /nfs/dbraw/zinc/73/23/20/400732320.db2.gz RAGLPTDZHVPGQF-JTQLQIEISA-N -1 3 316.835 3.226 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1nccs1 ZINC000159983357 400732289 /nfs/dbraw/zinc/73/22/89/400732289.db2.gz AXLHXABPZJJKSD-SSDOTTSWSA-N -1 3 322.864 3.288 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1nccs1 ZINC000159983259 400732473 /nfs/dbraw/zinc/73/24/73/400732473.db2.gz AXLHXABPZJJKSD-ZETCQYMHSA-N -1 3 322.864 3.288 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1nccs1 ZINC000159933261 432700678 /nfs/dbraw/zinc/70/06/78/432700678.db2.gz URJUMQOKWGFRJP-NSHDSACASA-N -1 3 316.835 3.226 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1C)c1nccs1 ZINC000159927838 432701295 /nfs/dbraw/zinc/70/12/95/432701295.db2.gz ZKRDFTJLKGEZMI-LLVKDONJSA-N -1 3 314.407 3.020 10 70 DGIEHM Cc1ccc(-c2nnc(NC(=O)[C@H](C)Cc3ccccc3)[n-]2)o1 ZINC000160335576 534225248 /nfs/dbraw/zinc/22/52/48/534225248.db2.gz BIHOIGOSMAGVOE-LLVKDONJSA-N -1 3 310.357 3.190 10 70 DGIEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H](C)Cc3ccccc3)n2)o1 ZINC000160335576 534225254 /nfs/dbraw/zinc/22/52/54/534225254.db2.gz BIHOIGOSMAGVOE-LLVKDONJSA-N -1 3 310.357 3.190 10 70 DGIEHM Cc1ccc(-c2nc(NC(=O)[C@H](C)Cc3ccccc3)n[n-]2)o1 ZINC000160335576 534225257 /nfs/dbraw/zinc/22/52/57/534225257.db2.gz BIHOIGOSMAGVOE-LLVKDONJSA-N -1 3 310.357 3.190 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1cc(C)sc1C)c1nccs1 ZINC000159941517 432701391 /nfs/dbraw/zinc/70/13/91/432701391.db2.gz WMLAYFFSBGUKRI-SNVBAGLBSA-N -1 3 316.473 3.251 10 70 DGIEHM CCc1oc(C(=O)Nc2nnc(-c3ccc(C)o3)[n-]2)cc1C ZINC000160348480 432716010 /nfs/dbraw/zinc/71/60/10/432716010.db2.gz DEIZZHJQNZVRRZ-UHFFFAOYSA-N -1 3 300.318 3.089 10 70 DGIEHM CCc1oc(C(=O)Nc2nc(-c3ccc(C)o3)n[n-]2)cc1C ZINC000160348480 432716016 /nfs/dbraw/zinc/71/60/16/432716016.db2.gz DEIZZHJQNZVRRZ-UHFFFAOYSA-N -1 3 300.318 3.089 10 70 DGIEHM CCc1oc(C(=O)Nc2n[n-]c(-c3ccc(C)o3)n2)cc1C ZINC000160348480 432716021 /nfs/dbraw/zinc/71/60/21/432716021.db2.gz DEIZZHJQNZVRRZ-UHFFFAOYSA-N -1 3 300.318 3.089 10 70 DGIEHM Cc1ccc(-c2nnc(NC(=O)c3cccc4ncccc43)[n-]2)o1 ZINC000160304996 525851561 /nfs/dbraw/zinc/85/15/61/525851561.db2.gz RPAIGDOTIQXRAA-UHFFFAOYSA-N -1 3 319.324 3.174 10 70 DGIEHM Cc1ccc(-c2n[n-]c(NC(=O)c3cccc4ncccc43)n2)o1 ZINC000160304996 525851568 /nfs/dbraw/zinc/85/15/68/525851568.db2.gz RPAIGDOTIQXRAA-UHFFFAOYSA-N -1 3 319.324 3.174 10 70 DGIEHM Cc1ccc(-c2nc(NC(=O)c3cccc4ncccc43)n[n-]2)o1 ZINC000160304996 525851575 /nfs/dbraw/zinc/85/15/75/525851575.db2.gz RPAIGDOTIQXRAA-UHFFFAOYSA-N -1 3 319.324 3.174 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1cc(C)sc1C)c1nccs1 ZINC000159941374 432701177 /nfs/dbraw/zinc/70/11/77/432701177.db2.gz WMLAYFFSBGUKRI-JTQLQIEISA-N -1 3 316.473 3.251 10 70 DGIEHM Cc1cccc(C(=O)N2CCC[C@@H]2C[C@H](O)c2ccco2)c1[O-] ZINC000159533102 186125527 /nfs/dbraw/zinc/12/55/27/186125527.db2.gz ZNYPRPKCAJAKMC-HIFRSBDPSA-N -1 3 315.369 3.022 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1ccc(C)c(F)c1)c1nccs1 ZINC000159923831 400731198 /nfs/dbraw/zinc/73/11/98/400731198.db2.gz AMBREDRZPXBTIM-LBPRGKRZSA-N -1 3 314.407 3.020 10 70 DGIEHM Cc1ccc([C@H](C)[N-]S(=O)(=O)Cc2c(F)cccc2F)o1 ZINC000160179844 197391734 /nfs/dbraw/zinc/39/17/34/197391734.db2.gz ANYFGXLSWRZIAV-JTQLQIEISA-N -1 3 315.341 3.047 10 70 DGIEHM CCc1cc(=O)[n-]c(CN(Cc2ccco2)C2CCCC2)n1 ZINC000160904551 432748942 /nfs/dbraw/zinc/74/89/42/432748942.db2.gz GWWAPNVENGMSOQ-UHFFFAOYSA-N -1 3 301.390 3.282 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1ccc(C)cc1F)c1nccs1 ZINC000159912958 292803019 /nfs/dbraw/zinc/80/30/19/292803019.db2.gz ZMYBLVHQXILGJY-LLVKDONJSA-N -1 3 314.407 3.020 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1ccccc1Cl)c1nccs1 ZINC000159974577 400732656 /nfs/dbraw/zinc/73/26/56/400732656.db2.gz RAGLPTDZHVPGQF-SNVBAGLBSA-N -1 3 316.835 3.226 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1ccc(C)c(F)c1)c1nccs1 ZINC000159923964 400731356 /nfs/dbraw/zinc/73/13/56/400731356.db2.gz AMBREDRZPXBTIM-GFCCVEGCSA-N -1 3 314.407 3.020 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C)c1nccs1 ZINC000159927718 432701231 /nfs/dbraw/zinc/70/12/31/432701231.db2.gz ZKRDFTJLKGEZMI-NSHDSACASA-N -1 3 314.407 3.020 10 70 DGIEHM COc1cc(C(=O)N[C@@H](C)c2ccccc2C)cc(OC)c1[O-] ZINC000160993633 432753255 /nfs/dbraw/zinc/75/32/55/432753255.db2.gz SUAXVJMJLXVBHO-LBPRGKRZSA-N -1 3 315.369 3.209 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1ccc(F)c(C)c1)c1nccs1 ZINC000159932363 400731367 /nfs/dbraw/zinc/73/13/67/400731367.db2.gz MNOCQNSYHNYUTK-GFCCVEGCSA-N -1 3 314.407 3.020 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1ccc(F)c(C)c1)c1nccs1 ZINC000159932267 400731434 /nfs/dbraw/zinc/73/14/34/400731434.db2.gz MNOCQNSYHNYUTK-LBPRGKRZSA-N -1 3 314.407 3.020 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1cc(C)ccc1F)c1nccs1 ZINC000159951044 292804389 /nfs/dbraw/zinc/80/43/89/292804389.db2.gz HDOYTGWJIQTZMQ-NSHDSACASA-N -1 3 314.407 3.020 10 70 DGIEHM C[C@@H]1CC[C@@H](C(=O)Nc2cc(Cc3ccccc3)ccc2[O-])O1 ZINC000159872070 292802289 /nfs/dbraw/zinc/80/22/89/292802289.db2.gz VJLPHPHTTFOMOU-ACJLOTCBSA-N -1 3 311.381 3.489 10 70 DGIEHM CC[C@@H]([N-]S(=O)(=O)c1cc(C)ccc1F)c1nccs1 ZINC000159951187 292804351 /nfs/dbraw/zinc/80/43/51/292804351.db2.gz HDOYTGWJIQTZMQ-LLVKDONJSA-N -1 3 314.407 3.020 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1ccc(C)cc1F)c1nccs1 ZINC000159912821 432701128 /nfs/dbraw/zinc/70/11/28/432701128.db2.gz ZMYBLVHQXILGJY-NSHDSACASA-N -1 3 314.407 3.020 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1)c1nccs1 ZINC000159964595 292804245 /nfs/dbraw/zinc/80/42/45/292804245.db2.gz WTAFXPMKRALLDL-NSHDSACASA-N -1 3 316.835 3.226 10 70 DGIEHM CC[C@H]([N-]S(=O)(=O)c1cc(F)ccc1C)c1nccs1 ZINC000159951323 400732529 /nfs/dbraw/zinc/73/25/29/400732529.db2.gz DUBDXVVIIQPDKW-NSHDSACASA-N -1 3 314.407 3.020 10 70 DGIEHM Cc1cc(F)cc2c(=O)c(C(=O)N[C@H](C)C(C)(C)C)c[n-]c12 ZINC000161425019 400740271 /nfs/dbraw/zinc/74/02/71/400740271.db2.gz IWDINMSVYNDZNT-SNVBAGLBSA-N -1 3 304.365 3.140 10 70 DGIEHM C[C@@H]1CC[C@H](C(=O)Nc2cc(Cc3ccccc3)ccc2[O-])O1 ZINC000159871814 432699352 /nfs/dbraw/zinc/69/93/52/432699352.db2.gz VJLPHPHTTFOMOU-FZKQIMNGSA-N -1 3 311.381 3.489 10 70 DGIEHM C[C@H]1CC[C@H](C(=O)Nc2cc(Cc3ccccc3)ccc2[O-])O1 ZINC000159871941 432699331 /nfs/dbraw/zinc/69/93/31/432699331.db2.gz VJLPHPHTTFOMOU-SCLBCKFNSA-N -1 3 311.381 3.489 10 70 DGIEHM