smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc2c(cc1CCCC(=O)[O-])C[C@]1(Cc3ccc(C(=O)[O-])cc3C1)C2 ZINC000006371688 204176300 /nfs/dbraw/zinc/17/63/00/204176300.db2.gz IJXUAEAOFQKZJH-DEOSSOPVSA-N -2 0 378.468 4.238 1 0 GIAFRL Cc1ccc2c([O-])c(Cc3c([O-])c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C ZINC000045258683 205094547 /nfs/dbraw/zinc/09/45/47/205094547.db2.gz YBMLSPDMGFNSQM-UHFFFAOYSA-N -2 0 392.407 4.135 1 0 GIAFRL CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(P(=O)([O-])[O-])cn1 ZINC000058575568 205176738 /nfs/dbraw/zinc/17/67/38/205176738.db2.gz UKDQEYCWLCYRAP-UHFFFAOYSA-N -2 0 388.448 4.392 1 0 GIAFRL Cc1cc2oc(=O)c(Cc3c([O-])c4cc(C)c(C)cc4oc3=O)c([O-])c2cc1C ZINC000045261493 205094376 /nfs/dbraw/zinc/09/43/76/205094376.db2.gz DYDUFLRXXWEPTB-UHFFFAOYSA-N -2 0 392.407 4.135 1 0 GIAFRL O=C(Nc1ccccc1C(F)(F)F)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000049050440 205125193 /nfs/dbraw/zinc/12/51/93/205125193.db2.gz MFALURKNVUACQI-UHFFFAOYSA-N -2 0 395.220 4.185 1 0 GIAFRL O=C([O-])C(C(=O)[O-])[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000095580231 205500975 /nfs/dbraw/zinc/50/09/75/205500975.db2.gz XXNYRTJHKXLHJA-CQSZACIVSA-N -2 0 381.211 4.135 1 0 GIAFRL O=C([O-])C(C(=O)[O-])[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000095580232 205501567 /nfs/dbraw/zinc/50/15/67/205501567.db2.gz XXNYRTJHKXLHJA-AWEZNQCLSA-N -2 0 381.211 4.135 1 0 GIAFRL O=C([O-])CCNC(=O)[C@@H](C[C@H](CC1CCCCC1)C(=O)[O-])CC1CCCCC1 ZINC000026508096 207315138 /nfs/dbraw/zinc/31/51/38/207315138.db2.gz NJLBECLJORBIQZ-MOPGFXCFSA-N -2 0 395.540 4.225 1 0 GIAFRL CCCc1c([O-])c(C(=O)C(F)(F)F)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000027903138 207332569 /nfs/dbraw/zinc/33/25/69/207332569.db2.gz WYQGVFGWNPUEOP-UHFFFAOYSA-N -2 0 382.334 4.367 1 0 GIAFRL Cc1c(CCCC(=O)[O-])c2cc(C(=O)[O-])ccc2n1C(=O)c1ccc(Cl)cc1 ZINC000028126717 207334806 /nfs/dbraw/zinc/33/48/06/207334806.db2.gz KQJRYWXWGPKVKR-UHFFFAOYSA-N -2 0 399.830 4.397 1 0 GIAFRL O=C([O-])Cn1nc(C(=O)[O-])cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1 ZINC000013534759 206977493 /nfs/dbraw/zinc/97/74/93/206977493.db2.gz GKJVIHOFGGUSRG-UHFFFAOYSA-N -2 0 391.210 4.307 1 0 GIAFRL Nc1cccc(/C(=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)C(=O)[O-])c1 ZINC000028123101 207334939 /nfs/dbraw/zinc/33/49/39/207334939.db2.gz USURZSFXCSIVBV-XFFZJAGNSA-N -2 0 391.210 4.380 1 0 GIAFRL CC(C)(Cc1cccc(C(=O)c2cccc(CC(C)(C)C(=O)[O-])c2)c1)C(=O)[O-] ZINC000028457623 207342932 /nfs/dbraw/zinc/34/29/32/207342932.db2.gz HGXXYAGULYAJKN-UHFFFAOYSA-N -2 0 382.456 4.224 1 0 GIAFRL O=C([O-])Cc1cccc2c1O[C@H](c1ccccc1)C(C(=O)c1ccccc1)=C2[O-] ZINC000001646828 209335664 /nfs/dbraw/zinc/33/56/64/209335664.db2.gz YELWIFSXUUARFF-GBXCKJPGSA-N -2 0 386.403 4.129 1 0 GIAFRL O=C([O-])c1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)[O-])=C3)cc1 ZINC000066066619 210999470 /nfs/dbraw/zinc/99/94/70/210999470.db2.gz NFHVCPLGEDPFFM-HNNXBMFYSA-N -2 0 398.720 4.497 1 0 GIAFRL O=C([O-])/C(=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21)c1ccncc1 ZINC000013609273 210072812 /nfs/dbraw/zinc/07/28/12/210072812.db2.gz HVVBFDYTDLMWQD-JXMROGBWSA-N -2 0 377.183 4.193 1 0 GIAFRL O=C([O-])Cc1cccc2c1O[C@H](c1ccccc1)C(C(=O)c1ccccc1)=C2[O-] ZINC000001646830 209335471 /nfs/dbraw/zinc/33/54/71/209335471.db2.gz YELWIFSXUUARFF-HYBUGGRVSA-N -2 0 386.403 4.129 1 0 GIAFRL O=C([O-])COc1c(Br)c(-c2ccc3ccoc3c2)sc1C(=O)[O-] ZINC000014955090 210134730 /nfs/dbraw/zinc/13/47/30/210134730.db2.gz IQTJDMPKMUOXEW-UHFFFAOYSA-N -2 0 397.202 4.085 1 0 GIAFRL COC[P@](=O)([O-])[C@@H](CCCc1ccc(-c2ccccc2)cc1)[P@@](=O)([O-])O ZINC000013742100 210087504 /nfs/dbraw/zinc/08/75/04/210087504.db2.gz NZPUAFQASWYNAS-GOSISDBHSA-N -2 0 398.332 4.054 1 0 GIAFRL CCCc1nc(C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013745619 210088437 /nfs/dbraw/zinc/08/84/37/210088437.db2.gz PFFPAYLZOPSNLI-UHFFFAOYSA-N -2 0 378.428 4.256 1 0 GIAFRL Cc1nc(CCc2cccc(Oc3ccccc3)c2)c(C(=O)[O-])c(C(=O)[O-])c1O ZINC000103242004 211425095 /nfs/dbraw/zinc/42/50/95/211425095.db2.gz HNVUMYGVMBZFFX-UHFFFAOYSA-N -2 0 393.395 4.070 1 0 GIAFRL CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])CC[C@@H]21 ZINC000084688512 211173855 /nfs/dbraw/zinc/17/38/55/211173855.db2.gz OVIFKCKGQQCJBB-CYKJOMKPSA-N -2 0 394.508 4.118 1 0 GIAFRL CCc1cc2c(cc1CCCC(=O)[O-])C[C@@]1(Cc3ccc(C(=O)[O-])cc3C1)C2 ZINC000001855347 209341308 /nfs/dbraw/zinc/34/13/08/209341308.db2.gz IJXUAEAOFQKZJH-XMMPIXPASA-N -2 0 378.468 4.238 1 0 GIAFRL O=C([O-])/C(=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21)c1ccccn1 ZINC000013609284 210072839 /nfs/dbraw/zinc/07/28/39/210072839.db2.gz CEBQSUQQKDWGCV-VQHVLOKHSA-N -2 0 377.183 4.193 1 0 GIAFRL O=C([O-])c1ccc(Oc2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1 ZINC000013611242 210072330 /nfs/dbraw/zinc/07/23/30/210072330.db2.gz VOHDOXUHCCVGJN-UHFFFAOYSA-N -2 0 377.352 4.128 1 0 GIAFRL Cc1cc(-c2ccc(C(=O)[O-])cc2)c(OCCO)c(-c2ccc(C(=O)[O-])cc2)c1 ZINC000095582616 211280432 /nfs/dbraw/zinc/28/04/32/211280432.db2.gz CTJFTRWMBBRNNP-UHFFFAOYSA-N -2 0 392.407 4.097 1 0 GIAFRL O=C([O-])c1ccc(-c2cc(Cl)cc3c2O[C@@H](C(F)(F)F)C(C(=O)[O-])=C3)cc1 ZINC000066066620 211000214 /nfs/dbraw/zinc/00/02/14/211000214.db2.gz NFHVCPLGEDPFFM-OAHLLOKOSA-N -2 0 398.720 4.497 1 0 GIAFRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000020281423 210327387 /nfs/dbraw/zinc/32/73/87/210327387.db2.gz BWEATORGIADGRB-UHFFFAOYSA-N -2 0 380.636 4.146 1 0 GIAFRL O=C([O-])c1cccc(Oc2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)c1 ZINC000013611239 221276665 /nfs/dbraw/zinc/27/66/65/221276665.db2.gz YRYPYMNMXARWCM-UHFFFAOYSA-N -2 0 377.352 4.128 1 0 GIAFRL O=C([O-])C(Cc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-] ZINC000071332569 222181828 /nfs/dbraw/zinc/18/18/28/222181828.db2.gz WFCBSAGHROLWRJ-UHFFFAOYSA-N -2 0 388.725 4.479 1 0 GIAFRL O=c1[n-]c(-c2ccc(C(F)(F)F)c(Cl)c2)nn1-c1cc(Cl)ccc1O ZINC000013587050 221276018 /nfs/dbraw/zinc/27/60/18/221276018.db2.gz LPLFGQAKNUMAQT-UHFFFAOYSA-N -2 0 390.148 4.259 1 0 GIAFRL C/C=C/C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O ZINC000029059260 221688847 /nfs/dbraw/zinc/68/88/47/221688847.db2.gz NMBIFQLIMKOHCX-FARCUNLSSA-N -2 0 376.364 4.019 1 0 GIAFRL