smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1[O-] ZINC000000571099 566928508 /nfs/dbraw/zinc/92/85/08/566928508.db2.gz WZNXWALKXCLPNY-RQZCQDPDSA-N -1 1 275.735 4.113 40 30 CIEBMM [O-]c1ccc(Cl)cc1/N=C/c1cc(Cl)ccc1O ZINC000016384786 567872665 /nfs/dbraw/zinc/87/26/65/567872665.db2.gz NYDQXONONUJBKF-FRKPEAEDSA-N -1 1 282.126 4.155 40 30 CIEBMM Cc1cc(C)cc(COc2ccc(Cl)cc2/C=N/[O-])c1 ZINC000408938520 567933441 /nfs/dbraw/zinc/93/34/41/567933441.db2.gz KSUNAWRKLQAPKV-GIJQJNRQSA-N -1 1 289.762 4.344 40 30 CIEBMM COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1[O-] ZINC000008368491 567938886 /nfs/dbraw/zinc/93/88/86/567938886.db2.gz SPAXGTJUAXBOGZ-GIJQJNRQSA-N -1 1 289.762 4.422 40 30 CIEBMM C[C@H]1CCc2c(C#N)c(/N=C/c3ccccc3[O-])sc2C1 ZINC000013590776 567941787 /nfs/dbraw/zinc/94/17/87/567941787.db2.gz GKACGOGXMZWNPZ-VSMYLPJWSA-N -1 1 296.395 4.201 40 30 CIEBMM CCOc1cc(/C=N/c2ccccc2)cc(Cl)c1[O-] ZINC000000506003 566927707 /nfs/dbraw/zinc/92/77/07/566927707.db2.gz WEGUKEBXMKHOHE-LICLKQGHSA-N -1 1 275.735 4.195 40 30 CIEBMM Cc1cc(-c2ccc(/C=N/[O-])o2)cc(C)c1Br ZINC000045888709 566976859 /nfs/dbraw/zinc/97/68/59/566976859.db2.gz RWVLIWFWXHRGRA-VIZOYTHASA-N -1 1 294.148 4.134 40 30 CIEBMM COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1[O-] ZINC000008367826 567078989 /nfs/dbraw/zinc/07/89/89/567078989.db2.gz MVRIFWPJKOEIGZ-GIJQJNRQSA-N -1 1 289.762 4.422 40 30 CIEBMM CCCCCCC/C(=N\[O-])c1cc(OCC)ccc1O ZINC000100925998 567914002 /nfs/dbraw/zinc/91/40/02/567914002.db2.gz XYHXOBQARAABIX-BMRADRMJSA-N -1 1 279.380 4.330 40 30 CIEBMM CO[C@](C)(/C(C)=N\[O-])c1ccc(-c2ccccc2)cc1 ZINC000104336005 567916680 /nfs/dbraw/zinc/91/66/80/567916680.db2.gz TXUGTWCPYXEPCI-GFWHJHDHSA-N -1 1 269.344 4.065 40 30 CIEBMM [O-]/N=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000011798248 570336333 /nfs/dbraw/zinc/33/63/33/570336333.db2.gz FBHJAWZRDDLGLS-IUXPMGMMSA-N -1 1 296.153 4.381 40 30 CIEBMM O=C1c2ccccc2C(=O)C(CCC[C@@H]2C=CCCC2)=C1[O-] ZINC000004705864 170002277 /nfs/dbraw/zinc/00/22/77/170002277.db2.gz LSPQXSVKBKRIOA-CYBMUJFWSA-N -1 1 296.366 4.404 40 30 CIEBMM O=[N+]([O-])c1cccc(/C=N/c2ccc([O-])c3ccccc23)c1 ZINC000000337314 567825583 /nfs/dbraw/zinc/82/55/83/567825583.db2.gz PBHVLHRKLYPWBV-WOJGMQOQSA-N -1 1 292.294 4.204 40 30 CIEBMM COc1cc(/C=N/c2ccccc2C)cc(Cl)c1[O-] ZINC000008570814 567081181 /nfs/dbraw/zinc/08/11/81/567081181.db2.gz GXBHVGIAJNMLAZ-RQZCQDPDSA-N -1 1 275.735 4.113 40 30 CIEBMM C/C(=N/[O-])c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 ZINC000017886592 567876139 /nfs/dbraw/zinc/87/61/39/567876139.db2.gz PAYHQBXWKKHYKV-PIZMTNANSA-N -1 1 282.347 4.366 40 30 CIEBMM CO[C@](C)(/C(C)=N/[O-])c1ccc(-c2ccccc2)cc1 ZINC000017285250 567875245 /nfs/dbraw/zinc/87/52/45/567875245.db2.gz TXUGTWCPYXEPCI-CLEQQJOVSA-N -1 1 269.344 4.065 40 30 CIEBMM C/C(=N\[O-])c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 ZINC000017302344 567875649 /nfs/dbraw/zinc/87/56/49/567875649.db2.gz PAYHQBXWKKHYKV-FHUUTLRSSA-N -1 1 282.347 4.366 40 30 CIEBMM COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1[O-] ZINC000409209664 567934647 /nfs/dbraw/zinc/93/46/47/567934647.db2.gz HNYDIBJOZAEKGP-GIJQJNRQSA-N -1 1 289.762 4.422 40 30 CIEBMM Cc1ccc(COc2ccc(Cl)cc2/C=N/[O-])cc1 ZINC000103847714 230393420 /nfs/dbraw/zinc/39/34/20/230393420.db2.gz TYIIGAQTIYFEJV-RQZCQDPDSA-N -1 1 275.735 4.036 40 30 CIEBMM Cc1cc(-c2ccc(/C=N\[O-])o2)c(C)cc1Br ZINC000045957912 175389470 /nfs/dbraw/zinc/38/94/70/175389470.db2.gz TYQHUEPQIOOBDR-CHHVJCJISA-N -1 1 294.148 4.134 40 30 CIEBMM CCCCCCCCC(=O)c1ccc([O-])cc1O ZINC000100925777 567914069 /nfs/dbraw/zinc/91/40/69/567914069.db2.gz QSBRNVVTQLEMPD-UHFFFAOYSA-N -1 1 250.338 4.031 40 30 CIEBMM Cc1cc(/N=C\c2cccs2)cc(Cl)c1[O-] ZINC000104205999 567916388 /nfs/dbraw/zinc/91/63/88/567916388.db2.gz ZZLCMNUPFQSLTK-AUWJEWJLSA-N -1 1 251.738 4.166 40 30 CIEBMM [O-]/N=C/c1ccccc1OCc1cccc2ccccc21 ZINC000103858495 230393269 /nfs/dbraw/zinc/39/32/69/230393269.db2.gz KTSFMOCIOJGCPA-XDHOZWIPSA-N -1 1 277.323 4.227 40 30 CIEBMM Cc1cc(/C=N\c2ccc(Cl)cc2[O-])cc(C)c1O ZINC000110425640 567095859 /nfs/dbraw/zinc/09/58/59/567095859.db2.gz WLTXCNKGHFISEE-IUXPMGMMSA-N -1 1 275.735 4.119 40 30 CIEBMM O=[N+]([O-])c1ccc(/N=C/c2ccc3ccccc3c2[O-])cc1 ZINC000016526023 567872893 /nfs/dbraw/zinc/87/28/93/567872893.db2.gz KBRPTIQDEVIVEH-WOJGMQOQSA-N -1 1 292.294 4.204 40 30 CIEBMM C[C@@H]1CCc2c(C#N)c(/N=C/c3ccccc3[O-])sc2C1 ZINC000013590774 567941747 /nfs/dbraw/zinc/94/17/47/567941747.db2.gz GKACGOGXMZWNPZ-VURRPDKYSA-N -1 1 296.395 4.201 40 30 CIEBMM CCn1c(C)cc(/C=N\c2ccc(Cl)cc2[O-])c1C ZINC000409106782 261138454 /nfs/dbraw/zinc/13/84/54/261138454.db2.gz UHRDGMCJVIVEDR-MFOYZWKCSA-N -1 1 276.767 4.234 40 30 CIEBMM CCCCCCCCCc1ccc(O)c(C=N[O-])c1 ZINC000255004074 566834840 /nfs/dbraw/zinc/83/48/40/566834840.db2.gz MJUVQSGLWOGIOB-UHFFFAOYSA-N -1 1 263.381 4.493 40 30 CIEBMM CCCCCCCCOc1ccc(-c2nnco2)c([O-])c1 ZINC000100959465 567914323 /nfs/dbraw/zinc/91/43/23/567914323.db2.gz WYFRQQJBFZCQRS-UHFFFAOYSA-N -1 1 290.363 4.182 40 30 CIEBMM Cc1ccc([O-])c(C(=O)/C=C/c2c[nH]c3ccccc23)c1 ZINC000004393131 567857261 /nfs/dbraw/zinc/85/72/61/567857261.db2.gz JSVPAVFGKLGQGD-VQHVLOKHSA-N -1 1 277.323 4.078 40 30 CIEBMM [O-]/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000103864940 185859494 /nfs/dbraw/zinc/85/94/94/185859494.db2.gz FBHJAWZRDDLGLS-CAOOACKPSA-N -1 1 296.153 4.381 40 30 CIEBMM CCCCOc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1 ZINC000004539026 567858183 /nfs/dbraw/zinc/85/81/83/567858183.db2.gz ZODVNGJHTPZQCK-AWNIVKPZSA-N -1 1 296.366 4.467 40 30 CIEBMM CC(=O)C(C(C)=O)=C([O-])c1ccccc1Oc1ccccc1 ZINC000016136426 567872356 /nfs/dbraw/zinc/87/23/56/567872356.db2.gz HRPWVDNOGHZYJU-SFQUDFHCSA-N -1 1 296.322 4.083 40 30 CIEBMM CO[C@@](C)(/C(C)=N\[O-])c1ccc(-c2ccccc2)cc1 ZINC000104336000 567916837 /nfs/dbraw/zinc/91/68/37/567916837.db2.gz TXUGTWCPYXEPCI-XIDKLXSXSA-N -1 1 269.344 4.065 40 30 CIEBMM [O-]/N=C\c1c(OCc2ccccc2)ccc2ccccc21 ZINC000100250062 230391748 /nfs/dbraw/zinc/39/17/48/230391748.db2.gz GODSLXIRMVBKLE-UNOMPAQXSA-N -1 1 277.323 4.227 40 30 CIEBMM [O-]/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000103851897 230393340 /nfs/dbraw/zinc/39/33/40/230393340.db2.gz IBTFSZSGYKBBGA-CAOOACKPSA-N -1 1 296.153 4.381 40 30 CIEBMM CCCCCCCCCc1ccc(O)c(/C=N/[O-])c1 ZINC000002510644 528127163 /nfs/dbraw/zinc/12/71/63/528127163.db2.gz MJUVQSGLWOGIOB-GHRIWEEISA-N -1 1 263.381 4.493 40 30 CIEBMM [O-]/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1 ZINC000409045594 230411548 /nfs/dbraw/zinc/41/15/48/230411548.db2.gz ZRYCWHLSVGTTFB-CAOOACKPSA-N -1 1 296.153 4.381 40 30 CIEBMM CCCCC/C(=N\[O-])c1cc(OCCCC)ccc1O ZINC000005417752 170096886 /nfs/dbraw/zinc/09/68/86/170096886.db2.gz LMMWIVKEONWNGO-BMRADRMJSA-N -1 1 279.380 4.330 40 30 CIEBMM Cc1oc(/N=C/c2ccc(OC(C)C)cc2[O-])c(C#N)c1C ZINC000408590539 567854069 /nfs/dbraw/zinc/85/40/69/567854069.db2.gz PNCPWELVZFQAQM-DJKKODMXSA-N -1 1 298.342 4.012 40 30 CIEBMM CO[C@@](C)(/C(C)=N/[O-])c1ccc(-c2ccccc2)cc1 ZINC000017285247 567875186 /nfs/dbraw/zinc/87/51/86/567875186.db2.gz TXUGTWCPYXEPCI-NAVNFMRLSA-N -1 1 269.344 4.065 40 30 CIEBMM [O-]/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000103851637 230393279 /nfs/dbraw/zinc/39/32/79/230393279.db2.gz QOYPIHFOEGWMQT-CAOOACKPSA-N -1 1 296.153 4.381 40 30 CIEBMM C=CC(C)(C)c1cc2cc(CC=C(C)C)c([O-])cc2oc1=O ZINC000015263540 570328102 /nfs/dbraw/zinc/32/81/02/570328102.db2.gz HEPYYVMIJBDNIM-UHFFFAOYSA-N -1 1 298.382 4.471 40 30 endogenous,in-man CIEBMM CCCCCCCCCCC[C@H]1N[C@@H](C(=O)[O-])CS1 ZINC000003129240 520016954 /nfs/dbraw/zinc/01/69/54/520016954.db2.gz FNBSOIBCKUUVJJ-KGLIPLIRSA-N -1 1 287.469 4.023 40 30 CIEBMM CCCCCCCCCCC[C@@H]1N[C@@H](C(=O)[O-])CS1 ZINC000003129241 520018405 /nfs/dbraw/zinc/01/84/05/520018405.db2.gz FNBSOIBCKUUVJJ-ZIAGYGMSSA-N -1 1 287.469 4.023 40 30 CIEBMM O=C1c2ccccc2C(=O)C(CCC[C@H]2C=CCCC2)=C1[O-] ZINC000008615301 527129216 /nfs/dbraw/zinc/12/92/16/527129216.db2.gz LSPQXSVKBKRIOA-ZDUSSCGKSA-N -1 1 296.366 4.404 40 30 CIEBMM CCCCCCOc1ccc(Cl)cc1/C=N\[O-] ZINC000011804520 528148770 /nfs/dbraw/zinc/14/87/70/528148770.db2.gz YYMLMMSHUSIQLN-GDNBJRDFSA-N -1 1 255.745 4.107 40 30 CIEBMM COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1[O-] ZINC000000583295 566929836 /nfs/dbraw/zinc/92/98/36/566929836.db2.gz FNSNKLLNFVUYCB-GIJQJNRQSA-N -1 1 289.762 4.422 40 30 CIEBMM [O-]/N=C\c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000011864402 570336157 /nfs/dbraw/zinc/33/61/57/570336157.db2.gz IBTFSZSGYKBBGA-IUXPMGMMSA-N -1 1 296.153 4.381 40 30 CIEBMM