smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@@H](NO)c1cc(Cl)ccc1[O-] ZINC000308380745 355384013 /nfs/dbraw/zinc/38/40/13/355384013.db2.gz UAMYKKZLAPEKJA-SECBINFHSA-N -1 3 215.680 2.866 10 10 BFCEHM N[C@H](CF)c1c([O-])cc(Cl)cc1Cl ZINC000238683554 361178903 /nfs/dbraw/zinc/17/89/03/361178903.db2.gz VTCUTFZSOMRVAL-ZCFIWIBFSA-N -1 3 224.062 2.668 10 10 BFCEHM [O-]c1ccc(F)cc1CNc1ccc(CO)cc1 ZINC000083376627 183166432 /nfs/dbraw/zinc/16/64/32/183166432.db2.gz COBZJDALSOQVIQ-UHFFFAOYSA-N -1 3 247.269 2.636 10 10 BFCEHM [O-]c1c(F)cccc1CNc1cccc(O)c1 ZINC000083359524 183292950 /nfs/dbraw/zinc/29/29/50/183292950.db2.gz HWMLIRUECAJVEO-UHFFFAOYSA-N -1 3 233.242 2.849 10 10 BFCEHM [O-]c1ccccc1C1=NN[C@H](c2cccs2)C1 ZINC000038183362 183301898 /nfs/dbraw/zinc/30/18/98/183301898.db2.gz BGBMZVHVKBRGNI-NSHDSACASA-N -1 3 244.319 2.892 10 10 BFCEHM [O-]c1ccccc1CNOCc1ccccc1 ZINC000083070250 183303133 /nfs/dbraw/zinc/30/31/33/183303133.db2.gz YDDDQNPXWDLQFR-UHFFFAOYSA-N -1 3 229.279 2.614 10 10 BFCEHM CCCC[C@H](NO)c1cc(F)ccc1[O-] ZINC000308757538 342867956 /nfs/dbraw/zinc/86/79/56/342867956.db2.gz YWJZSOXYACBRNK-JTQLQIEISA-N -1 3 213.252 2.741 10 10 BFCEHM CCCC[C@H](NO)c1ccc(C)cc1[O-] ZINC000308955378 346943396 /nfs/dbraw/zinc/94/33/96/346943396.db2.gz ILCVHOQBEVIFJF-NSHDSACASA-N -1 3 209.289 2.911 10 10 BFCEHM [O-]c1c(F)cccc1CNc1cccnc1 ZINC000083349253 183254319 /nfs/dbraw/zinc/25/43/19/183254319.db2.gz MMWQMDUDLLSQGI-UHFFFAOYSA-N -1 3 218.231 2.538 10 10 BFCEHM [O-]c1c(O)cccc1Oc1ccccc1 ZINC000006116107 183293232 /nfs/dbraw/zinc/29/32/32/183293232.db2.gz HLRZKIOOLGZAFC-UHFFFAOYSA-N -1 3 202.209 2.890 10 10 BFCEHM COc1ccc([C@H](C)NCC(F)(F)F)c([O-])c1 ZINC000020084490 175188030 /nfs/dbraw/zinc/18/80/30/175188030.db2.gz FGHDEDIVOFFERK-ZETCQYMHSA-N -1 3 249.232 2.614 10 10 BFCEHM COc1ncccc1NCc1cccc(F)c1[O-] ZINC000083378199 631425079 /nfs/dbraw/zinc/42/50/79/631425079.db2.gz DVRBJWWTQZKTNL-UHFFFAOYSA-N -1 3 248.257 2.547 10 10 BFCEHM CC(C)c1nccc2cc([O-])c(O)cc21 ZINC000039096370 343382333 /nfs/dbraw/zinc/38/23/33/343382333.db2.gz UHTWPAJMBXFYQC-UHFFFAOYSA-N -1 3 203.241 2.769 10 10 BFCEHM Cc1cccc(C(=O)Nc2ccc(N)cc2)c1[O-] ZINC000019478855 188280916 /nfs/dbraw/zinc/28/09/16/188280916.db2.gz SMKLKARXDFQRMX-UHFFFAOYSA-N -1 3 242.278 2.535 10 10 BFCEHM [O-]c1ccc(F)cc1CNc1cccc(F)n1 ZINC000083362986 183275475 /nfs/dbraw/zinc/27/54/75/183275475.db2.gz YSRKGZYTRMVJIR-UHFFFAOYSA-N -1 3 236.221 2.678 10 10 BFCEHM Cc1cncc(NCc2cccc(F)c2[O-])c1 ZINC000226617392 640780261 /nfs/dbraw/zinc/78/02/61/640780261.db2.gz QDMQIOPYBPZYNJ-UHFFFAOYSA-N -1 3 232.258 2.847 10 10 BFCEHM N[C@H](CF)c1ccc(Cl)c(Cl)c1[O-] ZINC000306580651 360471615 /nfs/dbraw/zinc/47/16/15/360471615.db2.gz NYFLNFDPHZWLFI-ZCFIWIBFSA-N -1 3 224.062 2.668 10 10 BFCEHM [O-]c1c(F)cccc1CNc1cccc(F)n1 ZINC000083362988 183255231 /nfs/dbraw/zinc/25/52/31/183255231.db2.gz FPROFEVVZNUWAD-UHFFFAOYSA-N -1 3 236.221 2.678 10 10 BFCEHM [O-]c1c(O)cccc1-c1nc2cc(O)ccc2o1 ZINC000013583636 183286664 /nfs/dbraw/zinc/28/66/64/183286664.db2.gz XVMUZRUUMXAORF-UHFFFAOYSA-N -1 3 243.218 2.612 10 10 in-vivo BFCEHM [O-]c1c(O)cc(Br)cc1C(F)F ZINC000575685259 387370268 /nfs/dbraw/zinc/37/02/68/387370268.db2.gz DGYCSGCVTSEVAZ-UHFFFAOYSA-N -1 3 239.015 2.798 10 10 BFCEHM CC[C@H](NO)c1c([O-])ccc2ccccc21 ZINC000309364320 343333199 /nfs/dbraw/zinc/33/31/99/343333199.db2.gz NFHYMSXYMYARIK-NSHDSACASA-N -1 3 217.268 2.975 10 10 BFCEHM CC[C@@H](NO)c1cc(Br)ccc1[O-] ZINC000132095707 371752482 /nfs/dbraw/zinc/75/24/82/371752482.db2.gz RQLGZJRNTLMANU-MRVPVSSYSA-N -1 3 246.104 2.585 10 10 BFCEHM [O-]c1ccccc1C[NH2+]Cc1cccc(F)c1[O-] ZINC000166080765 640611831 /nfs/dbraw/zinc/61/18/31/640611831.db2.gz MDZKAGUTTDHIIR-UHFFFAOYSA-N -1 3 247.269 2.527 10 10 BFCEHM [O-]c1ccc(Cl)cc1[C@@H](NO)C(F)(F)F ZINC000308760825 342867651 /nfs/dbraw/zinc/86/76/51/342867651.db2.gz LWYANOCKEXNBSW-SSDOTTSWSA-N -1 3 241.596 2.628 10 10 BFCEHM [O-]c1c2c(ccc1O)CN(Cc1ccccc1)C2 ZINC000200010519 344596552 /nfs/dbraw/zinc/59/65/52/344596552.db2.gz OHAGPCMMEHVYNR-UHFFFAOYSA-N -1 3 241.290 2.614 10 10 BFCEHM [O-]c1c(O)cc(/C=C/c2ccccc2)cc1O ZINC000034050131 183256867 /nfs/dbraw/zinc/25/68/67/183256867.db2.gz IYWFOPPYQUEKHN-VOTSOKGWSA-N -1 3 228.247 2.974 10 10 BFCEHM COc1ccc(NCc2cccc(F)c2[O-])cn1 ZINC000161607310 632104414 /nfs/dbraw/zinc/10/44/14/632104414.db2.gz GCUPFHXXSVLPEV-UHFFFAOYSA-N -1 3 248.257 2.547 10 10 BFCEHM CCCc1nccc2cc([O-])c(O)cc21 ZINC000006381517 188278294 /nfs/dbraw/zinc/27/82/94/188278294.db2.gz YDVIRPBQBKUWJV-UHFFFAOYSA-N -1 3 203.241 2.599 10 10 BFCEHM [N-]=[N+]=NC=C([O-])c1coc2ccccc12 ZINC000130731782 368137744 /nfs/dbraw/zinc/13/77/44/368137744.db2.gz YRFCZDIRXMTUFI-UHFFFAOYSA-N -1 3 201.185 2.926 10 10 BFCEHM [O-]c1cc(Br)c(C(F)F)cc1O ZINC000575687714 384621852 /nfs/dbraw/zinc/62/18/52/384621852.db2.gz XRECBZTXIOOIFK-UHFFFAOYSA-N -1 3 239.015 2.798 10 10 BFCEHM [O-]c1cc(C(F)F)c(Br)cc1O ZINC000575687714 384621858 /nfs/dbraw/zinc/62/18/58/384621858.db2.gz XRECBZTXIOOIFK-UHFFFAOYSA-N -1 3 239.015 2.798 10 10 BFCEHM [O-]c1c(O)ccc(Br)c1C(F)F ZINC000575685398 387371918 /nfs/dbraw/zinc/37/19/18/387371918.db2.gz HYEFQSMDXGJWIK-UHFFFAOYSA-N -1 3 239.015 2.798 10 10 BFCEHM CSc1c([O-])c(O)ccc1Br ZINC000575686390 387375665 /nfs/dbraw/zinc/37/56/65/387375665.db2.gz NAGITMNANVBYNH-UHFFFAOYSA-N -1 3 235.102 2.582 10 10 BFCEHM C[C@@H](NO)c1c([O-])ccc2ccccc21 ZINC000308763265 342870171 /nfs/dbraw/zinc/87/01/71/342870171.db2.gz UJDZBQBKPHMTLH-MRVPVSSYSA-N -1 3 203.241 2.585 10 10 BFCEHM N[C@@H](CF)c1c([O-])cc(Cl)cc1Cl ZINC000238572117 361156193 /nfs/dbraw/zinc/15/61/93/361156193.db2.gz VTCUTFZSOMRVAL-LURJTMIESA-N -1 3 224.062 2.668 10 10 BFCEHM [O-]c1ccc(F)cc1CNc1ccc(O)cc1 ZINC000083359513 183274408 /nfs/dbraw/zinc/27/44/08/183274408.db2.gz UTHWVNGFUSIQOK-UHFFFAOYSA-N -1 3 233.242 2.849 10 10 BFCEHM [O-]c1ccc(CNc2ccc(O)cc2)cc1F ZINC000083359512 183276782 /nfs/dbraw/zinc/27/67/82/183276782.db2.gz SSJXTPZAGOZWRJ-UHFFFAOYSA-N -1 3 233.242 2.849 10 10 BFCEHM [O-]c1ccc(F)cc1CNc1cccc(O)c1 ZINC000083359522 183292534 /nfs/dbraw/zinc/29/25/34/183292534.db2.gz LXOYSKYVDIZQRY-UHFFFAOYSA-N -1 3 233.242 2.849 10 10 BFCEHM Cc1ccc(NCc2cccc(F)c2[O-])cn1 ZINC000083358591 643439612 /nfs/dbraw/zinc/43/96/12/643439612.db2.gz OFWURCYJOMTWRK-UHFFFAOYSA-N -1 3 232.258 2.847 10 10 BFCEHM [O-]c1ccccc1Sc1nccs1 ZINC000050047130 344621048 /nfs/dbraw/zinc/62/10/48/344621048.db2.gz TVGYPJCFMSDMDC-UHFFFAOYSA-N -1 3 209.295 3.000 10 10 BFCEHM [O-]c1c(F)cccc1CNc1ccc(CO)cc1 ZINC000083376629 183166298 /nfs/dbraw/zinc/16/62/98/183166298.db2.gz QNIFBXURVNWZKR-UHFFFAOYSA-N -1 3 247.269 2.636 10 10 BFCEHM [O-]c1c(F)cccc1CNc1ccc(O)cc1 ZINC000083359515 183276599 /nfs/dbraw/zinc/27/65/99/183276599.db2.gz SIVSGJHRZPUEMO-UHFFFAOYSA-N -1 3 233.242 2.849 10 10 BFCEHM O=Cc1cc(-c2ccccc2)cc(O)c1[O-] ZINC000039097503 384103495 /nfs/dbraw/zinc/10/34/95/384103495.db2.gz OBVJFUFNIJPQTP-UHFFFAOYSA-N -1 3 214.220 2.577 10 10 BFCEHM CC[C@@H](NO)c1c([O-])ccc2ccccc21 ZINC000309364319 347041680 /nfs/dbraw/zinc/04/16/80/347041680.db2.gz NFHYMSXYMYARIK-LLVKDONJSA-N -1 3 217.268 2.975 10 10 BFCEHM [O-]c1ccc(Cl)cc1CNCC(F)(F)F ZINC000019512227 183273502 /nfs/dbraw/zinc/27/35/02/183273502.db2.gz ICMKRMCRGSQRDI-UHFFFAOYSA-N -1 3 239.624 2.698 10 10 BFCEHM [O-]c1c(O)cccc1-c1nc2ccccc2[nH]1 ZINC000126578224 183287645 /nfs/dbraw/zinc/28/76/45/183287645.db2.gz VVGBEMSCSVQJSX-UHFFFAOYSA-N -1 3 226.235 2.641 10 10 BFCEHM [O-]c1c(F)cccc1CNCc1ccccc1F ZINC000083380243 183254752 /nfs/dbraw/zinc/25/47/52/183254752.db2.gz KQXLOIWBYPHGIW-UHFFFAOYSA-N -1 3 249.260 2.960 10 10 BFCEHM [O-]c1ccc2ccccc2c1CNc1cn[nH]c1 ZINC000035763986 183284212 /nfs/dbraw/zinc/28/42/12/183284212.db2.gz LIKIBTWPQKGPJS-UHFFFAOYSA-N -1 3 239.278 2.881 10 10 BFCEHM CON1Cc2cccc([O-])c2[C@H]1C(C)(C)C ZINC000147072131 342774866 /nfs/dbraw/zinc/77/48/66/342774866.db2.gz GUTZBLLNJCFBNN-LBPRGKRZSA-N -1 3 221.300 2.856 10 10 BFCEHM C[C@H](NO)c1c([O-])ccc2ccccc21 ZINC000308763642 342870165 /nfs/dbraw/zinc/87/01/65/342870165.db2.gz UJDZBQBKPHMTLH-QMMMGPOBSA-N -1 3 203.241 2.585 10 10 BFCEHM CCCC[C@@H](NO)c1ccc(C)cc1[O-] ZINC000308955376 346943257 /nfs/dbraw/zinc/94/32/57/346943257.db2.gz ILCVHOQBEVIFJF-LLVKDONJSA-N -1 3 209.289 2.911 10 10 BFCEHM N[C@@H](CF)c1ccc(Cl)c(Cl)c1[O-] ZINC000306580650 360471870 /nfs/dbraw/zinc/47/18/70/360471870.db2.gz NYFLNFDPHZWLFI-LURJTMIESA-N -1 3 224.062 2.668 10 10 BFCEHM CC[C@H](NO)c1cc(Br)ccc1[O-] ZINC000132095513 371751465 /nfs/dbraw/zinc/75/14/65/371751465.db2.gz RQLGZJRNTLMANU-QMMMGPOBSA-N -1 3 246.104 2.585 10 10 BFCEHM [O-]c1ccccc1C1=NN[C@@H](c2cccs2)C1 ZINC000038183363 183302435 /nfs/dbraw/zinc/30/24/35/183302435.db2.gz BGBMZVHVKBRGNI-LLVKDONJSA-N -1 3 244.319 2.892 10 10 BFCEHM CCCC[C@@H](NO)c1cc(F)ccc1[O-] ZINC000308765403 342870062 /nfs/dbraw/zinc/87/00/62/342870062.db2.gz YWJZSOXYACBRNK-SNVBAGLBSA-N -1 3 213.252 2.741 10 10 BFCEHM N[C@@H](CF)c1cc(Cl)cc(Cl)c1[O-] ZINC000238572707 345080543 /nfs/dbraw/zinc/08/05/43/345080543.db2.gz YXEBRLSTPXKVSA-ZETCQYMHSA-N -1 3 224.062 2.668 10 10 BFCEHM [O-]c1cc(Cl)c(Br)cc1O ZINC000575676374 387359212 /nfs/dbraw/zinc/35/92/12/387359212.db2.gz RNNZLGSNEGYSIR-UHFFFAOYSA-N -1 3 223.453 2.514 10 10 BFCEHM [O-]c1cc(Br)c(Cl)cc1O ZINC000575676374 387359214 /nfs/dbraw/zinc/35/92/14/387359214.db2.gz RNNZLGSNEGYSIR-UHFFFAOYSA-N -1 3 223.453 2.514 10 10 BFCEHM Cc1sc(C)c(Br)c1[O-] ZINC000669381302 566425793 /nfs/dbraw/zinc/42/57/93/566425793.db2.gz FNVNMBYQZQBMFC-UHFFFAOYSA-N -1 3 207.092 2.833 10 10 BFCEHM CON1Cc2cccc([O-])c2[C@@H]1C(C)(C)C ZINC000147071935 342774600 /nfs/dbraw/zinc/77/46/00/342774600.db2.gz GUTZBLLNJCFBNN-GFCCVEGCSA-N -1 3 221.300 2.856 10 10 BFCEHM [O-]c1c(O)cccc1-c1nc2ccc(O)cc2o1 ZINC000013583600 183284783 /nfs/dbraw/zinc/28/47/83/183284783.db2.gz MRXLNZKXLFWEGB-UHFFFAOYSA-N -1 3 243.218 2.612 10 10 in-vivo BFCEHM [O-]c1ccccc1CN(C1CC1)C(F)(F)F ZINC000095078228 183302187 /nfs/dbraw/zinc/30/21/87/183302187.db2.gz YZGLYJFWPGMZIM-UHFFFAOYSA-N -1 3 231.217 2.876 10 10 BFCEHM Cc1ccncc1NCc1cccc(F)c1[O-] ZINC000083358586 643439885 /nfs/dbraw/zinc/43/98/85/643439885.db2.gz SYKVYXCNYADGPI-UHFFFAOYSA-N -1 3 232.258 2.847 10 10 BFCEHM CCN(Cc1ccccc1[O-])C(F)(F)F ZINC000095091139 344332945 /nfs/dbraw/zinc/33/29/45/344332945.db2.gz SPWRCUZYOACTCP-UHFFFAOYSA-N -1 3 219.206 2.734 10 10 BFCEHM N[C@H](CF)c1cc(Cl)cc(Cl)c1[O-] ZINC000238683943 361179063 /nfs/dbraw/zinc/17/90/63/361179063.db2.gz YXEBRLSTPXKVSA-SSDOTTSWSA-N -1 3 224.062 2.668 10 10 BFCEHM [O-]c1ccc(F)cc1CNc1cccnc1 ZINC000083349251 183274684 /nfs/dbraw/zinc/27/46/84/183274684.db2.gz XGRORRQCXXQGEY-UHFFFAOYSA-N -1 3 218.231 2.538 10 10 BFCEHM [O-]c1cc2onc(-c3ccccc3)c2cc1O ZINC000034164053 183263277 /nfs/dbraw/zinc/26/32/77/183263277.db2.gz XKEPSWAHMXNBNY-UHFFFAOYSA-N -1 3 227.219 2.906 10 10 BFCEHM CCOc1ccccc1C([O-])=CN=[N+]=[N-] ZINC000108433133 385234562 /nfs/dbraw/zinc/23/45/62/385234562.db2.gz JAFMXGLMBSTUGL-UHFFFAOYSA-N -1 3 205.217 2.578 10 10 BFCEHM