smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccccc2c(C([O-])(C(F)(F)F)C(F)(F)F)c1-c1ccccc1 ZINC000000894441 206139567 /nfs/dbraw/zinc/13/95/67/206139567.db2.gz BYVSUPNRGBTEJM-UHFFFAOYSA-N -1 1 373.296 5.158 40 0 FKABMM Cc1cc(OC(=O)[N-]C(=O)c2ccc(Cl)cc2)c(C(C)C)cc1Cl ZINC000000934539 219342411 /nfs/dbraw/zinc/34/24/11/219342411.db2.gz ZKIMLQGFVYFWSY-UHFFFAOYSA-N -1 1 366.244 5.354 40 0 FKABMM Cc1ccc(S(=O)(=O)[N-]c2c(C)c(Cl)c(C)c3ccccc32)cc1 ZINC000001610531 204014117 /nfs/dbraw/zinc/01/41/17/204014117.db2.gz LQZMLDSPMCGCNL-UHFFFAOYSA-N -1 1 359.878 5.219 40 0 FKABMM Cc1ccc2nc(-c3ccc(-c4nc5ccc(C)cc5o4)c([O-])c3)oc2c1 ZINC000001856472 204021586 /nfs/dbraw/zinc/02/15/86/204021586.db2.gz BLBAPADRSOTHJN-UHFFFAOYSA-N -1 1 356.381 5.625 40 0 FKABMM Cc1ccc(Cn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)cc1 ZINC000002977859 206231226 /nfs/dbraw/zinc/23/12/26/206231226.db2.gz OENDIHZDDKQTEF-VCHYOVAHSA-N -1 1 364.495 5.327 40 0 FKABMM Cc1ccc(-c2csc(-c3cc4cc(Cl)ccc4o/c3=N\[O-])n2)cc1 ZINC000004903731 570673994 /nfs/dbraw/zinc/67/39/94/570673994.db2.gz SRQWHARYHMFLDC-PYCFMQQDSA-N -1 1 368.845 5.475 40 0 FKABMM CCOc1ccc(N(C)c2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000005027444 219642571 /nfs/dbraw/zinc/64/25/71/219642571.db2.gz PHAQFNIPMCUMME-SFQUDFHCSA-N -1 1 370.499 5.182 40 0 FKABMM O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2ccccc2cc1[O-] ZINC000005605116 263342094 /nfs/dbraw/zinc/34/20/94/263342094.db2.gz AUIZYWCKMOEHSH-UHFFFAOYSA-N -1 1 365.738 5.470 40 0 FKABMM COc1ccc(-c2c(=S)[n-]nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000005640217 570632130 /nfs/dbraw/zinc/63/21/30/570632130.db2.gz LLQJNGGSYASIFQ-UHFFFAOYSA-N -1 1 370.477 5.775 40 0 FKABMM COc1ccc(-c2c(-c3ccccc3)n[n-]c(=S)c2-c2ccccc2)cc1 ZINC000005640218 204219386 /nfs/dbraw/zinc/21/93/86/204219386.db2.gz CZEOFQQYUQAKNH-UHFFFAOYSA-N -1 1 370.477 6.149 40 0 FKABMM O=S(=O)([N-]c1ccccc1-c1ccccc1)c1ccc2ccccc2c1 ZINC000005681629 263343285 /nfs/dbraw/zinc/34/32/85/263343285.db2.gz LIZJGZVPZGQXLX-UHFFFAOYSA-N -1 1 359.450 5.308 40 0 FKABMM CC(C)c1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)cc1 ZINC000006316612 571271759 /nfs/dbraw/zinc/27/17/59/571271759.db2.gz VGPIYBZBKJDLOD-UHFFFAOYSA-N -1 1 351.471 5.278 40 0 FKABMM O=S(=O)([N-]c1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccccc1 ZINC000006362298 571296286 /nfs/dbraw/zinc/29/62/86/571296286.db2.gz YJWDJDBTXGUJTG-UHFFFAOYSA-N -1 1 367.514 5.027 40 0 FKABMM Cc1cccc(Cn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)c1 ZINC000006967323 570788825 /nfs/dbraw/zinc/78/88/25/570788825.db2.gz XUORJLBLACBGOS-VCHYOVAHSA-N -1 1 364.495 5.327 40 0 FKABMM S=c1[n-]nc(-c2ccccc2)n1NCc1ccc(-c2ccccc2)cc1 ZINC000007601520 570791499 /nfs/dbraw/zinc/79/14/99/570791499.db2.gz ZTCANFZRBVRCJQ-UHFFFAOYSA-N -1 1 358.470 5.018 40 0 FKABMM S=c1[n-]ncc(SCc2ccccc2)c1SCc1ccccc1 ZINC000008615933 570683823 /nfs/dbraw/zinc/68/38/23/570683823.db2.gz AXTRLGYCCYUMOQ-UHFFFAOYSA-N -1 1 356.541 5.350 40 0 FKABMM O=S(=O)(Cc1ccc(Cl)cc1)[N-]c1ccccc1Oc1ccccc1 ZINC000009695004 263362015 /nfs/dbraw/zinc/36/20/15/263362015.db2.gz RCISTXKNQAAWCO-UHFFFAOYSA-N -1 1 373.861 5.074 40 0 FKABMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)c1 ZINC000014223135 220116499 /nfs/dbraw/zinc/11/64/99/220116499.db2.gz JJOHGEQQRSNJKL-UHFFFAOYSA-N -1 1 369.511 5.255 40 0 FKABMM CCCCCCc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016638449 570859220 /nfs/dbraw/zinc/85/92/20/570859220.db2.gz NAMSOJZIOYNNCB-UHFFFAOYSA-N -1 1 351.899 5.264 40 0 FKABMM C[C@@H](CCO[P@](=O)([O-])OCC[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000017315708 211184587 /nfs/dbraw/zinc/18/45/87/211184587.db2.gz LPOAIFBVIQAMFA-IYBDPMFKSA-N -1 1 350.480 6.045 40 0 FKABMM CC(C)c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1 ZINC000020158393 263378343 /nfs/dbraw/zinc/37/83/43/263378343.db2.gz VBKQUTGXNAVDPA-UHFFFAOYSA-N -1 1 372.424 5.576 40 0 FKABMM CC(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1 ZINC000020158456 210171544 /nfs/dbraw/zinc/17/15/44/210171544.db2.gz ZOGRDWFJKFYPLW-UHFFFAOYSA-N -1 1 372.424 5.576 40 0 FKABMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000020457340 211281798 /nfs/dbraw/zinc/28/17/98/211281798.db2.gz LICDDYRAHHHUEF-UHFFFAOYSA-N -1 1 373.861 5.242 40 0 FKABMM CSc1cccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 ZINC000020459253 526139248 /nfs/dbraw/zinc/13/92/48/526139248.db2.gz BBSOZSUCCIOFER-UHFFFAOYSA-N -1 1 371.483 5.002 40 0 FKABMM CSc1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000020494417 211283366 /nfs/dbraw/zinc/28/33/66/211283366.db2.gz MFONUSTVJKEAAC-UHFFFAOYSA-N -1 1 371.483 5.002 40 0 FKABMM O=C1[N-]C(=S)SC1=Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000021935426 206335947 /nfs/dbraw/zinc/33/59/47/206335947.db2.gz KNHRJCOEVCXUAT-DHDCSXOGSA-N -1 1 361.875 5.248 40 0 FKABMM O=C1[N-]C(=S)SC1=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000034744978 570437699 /nfs/dbraw/zinc/43/76/99/570437699.db2.gz JXYYKTJHOJYQBD-MFOYZWKCSA-N -1 1 368.458 5.158 40 0 FKABMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000044883136 208320195 /nfs/dbraw/zinc/32/01/95/208320195.db2.gz XBPWGWWLLCKWSI-UHFFFAOYSA-N -1 1 373.861 5.242 40 0 FKABMM CC(C)(C)CC(C)(C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1Cl ZINC000054363225 221052573 /nfs/dbraw/zinc/05/25/73/221052573.db2.gz RMPMVPUIQKAJAN-UHFFFAOYSA-N -1 1 372.745 5.140 40 0 FKABMM CCCCC(=O)Nc1ccc([O-])c(-c2nc3cc(C(C)C)ccc3o2)c1 ZINC000070462018 221332417 /nfs/dbraw/zinc/33/24/17/221332417.db2.gz CPETVSGMMUKIPJ-UHFFFAOYSA-N -1 1 352.434 5.453 40 0 FKABMM CCCCCC(=O)Nc1ccc([O-])c(-c2nc3cc(CC)ccc3o2)c1 ZINC000070462025 221332813 /nfs/dbraw/zinc/33/28/13/221332813.db2.gz ZSNFRJLURVIESH-UHFFFAOYSA-N -1 1 352.434 5.282 40 0 FKABMM CCCCCC(=O)Nc1ccc([O-])c(-c2nc3cc(C(C)C)ccc3o2)c1 ZINC000070462026 221332447 /nfs/dbraw/zinc/33/24/47/221332447.db2.gz CTDITENKMBEWOI-UHFFFAOYSA-N -1 1 366.461 5.843 40 0 FKABMM CC(C)c1ccc2oc(-c3cc(NC(=O)C(C)(C)C)ccc3[O-])nc2c1 ZINC000070462031 221333009 /nfs/dbraw/zinc/33/30/09/221333009.db2.gz NHUUGNYZHUJAOG-UHFFFAOYSA-N -1 1 352.434 5.308 40 0 FKABMM CC(C)CC(=O)Nc1ccc([O-])c(-c2nc3cc(C(C)C)ccc3o2)c1 ZINC000070462032 210063776 /nfs/dbraw/zinc/06/37/76/210063776.db2.gz MLNKKUPGJCHOOL-UHFFFAOYSA-N -1 1 352.434 5.308 40 0 FKABMM CCCCC(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c([O-])c1 ZINC000070462044 571051749 /nfs/dbraw/zinc/05/17/49/571051749.db2.gz FJWPBZGQLPBIEY-UHFFFAOYSA-N -1 1 352.434 5.453 40 0 FKABMM CCCCCC(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c([O-])c1 ZINC000070462045 221332261 /nfs/dbraw/zinc/33/22/61/221332261.db2.gz HSNIAKXDKZFIKF-UHFFFAOYSA-N -1 1 366.461 5.843 40 0 FKABMM CCCCCC(=O)Nc1ccc(-c2nc3cc(CC)ccc3o2)c([O-])c1 ZINC000070462046 210064213 /nfs/dbraw/zinc/06/42/13/210064213.db2.gz UONGIUXLLQPKSG-UHFFFAOYSA-N -1 1 352.434 5.282 40 0 FKABMM CC(C)CC(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c([O-])c1 ZINC000070462051 221333050 /nfs/dbraw/zinc/33/30/50/221333050.db2.gz XRXRDYBQUFMKSU-UHFFFAOYSA-N -1 1 352.434 5.308 40 0 FKABMM CC(C)c1ccc2oc(-c3ccc(NC(=O)C(C)(C)C)cc3[O-])nc2c1 ZINC000070462056 571052009 /nfs/dbraw/zinc/05/20/09/571052009.db2.gz ZNFITKMQHPEJLT-UHFFFAOYSA-N -1 1 352.434 5.308 40 0 FKABMM CCCCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1 ZINC000070462064 221333085 /nfs/dbraw/zinc/33/30/85/221333085.db2.gz CFZSCVOMUHIHBS-UHFFFAOYSA-N -1 1 358.825 5.373 40 0 FKABMM CCCCCC(=O)Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000070462075 571051956 /nfs/dbraw/zinc/05/19/56/571051956.db2.gz ADSBRJKQOQEZAO-UHFFFAOYSA-N -1 1 358.825 5.373 40 0 FKABMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000073159552 571084020 /nfs/dbraw/zinc/08/40/20/571084020.db2.gz HIZCSPFDIBZVHG-GHXNOFRVSA-N -1 1 355.362 5.295 40 0 FKABMM Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2cc(Oc3ccccc3)ccc2n1 ZINC000078401719 571216261 /nfs/dbraw/zinc/21/62/61/571216261.db2.gz FGVJEJVLAASBNU-UHFFFAOYSA-N -1 1 370.408 5.777 40 0 FKABMM Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cc(Oc3ccccc3)ccc2n1 ZINC000078401722 571216188 /nfs/dbraw/zinc/21/61/88/571216188.db2.gz LHPDOGXAMCWBCE-UHFFFAOYSA-N -1 1 370.408 5.777 40 0 FKABMM Cc1cc(Nc2ccccc2C(=O)[O-])c2cc(Oc3ccccc3)ccc2n1 ZINC000078401725 571216175 /nfs/dbraw/zinc/21/61/75/571216175.db2.gz DHSPPHAKZVTEJG-UHFFFAOYSA-N -1 1 370.408 5.777 40 0 FKABMM CCCCCn1cc(C(=O)c2ccc([O-])c3ccccc23)c2ccccc21 ZINC000095803970 571306724 /nfs/dbraw/zinc/30/67/24/571306724.db2.gz SVZBBFXTYNKESE-UHFFFAOYSA-N -1 1 357.453 5.921 40 0 in-vitro FKABMM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)c(C)c1 ZINC000223854171 570970224 /nfs/dbraw/zinc/97/02/24/570970224.db2.gz NLQKRVUVQAUHGU-UHFFFAOYSA-N -1 1 365.454 5.312 40 0 FKABMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)cc1 ZINC000223984228 570973871 /nfs/dbraw/zinc/97/38/71/570973871.db2.gz HDBHGLAWFRBIBF-UHFFFAOYSA-N -1 1 369.467 5.109 40 0 FKABMM COc1ccc2cc(S(=O)(=O)[N-]c3c(C)cccc3C(C)C)ccc2c1 ZINC000224136292 570978191 /nfs/dbraw/zinc/97/81/91/570978191.db2.gz ASIJVUABUFNMSP-UHFFFAOYSA-N -1 1 369.486 5.081 40 0 FKABMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1Sc1ccccc1 ZINC000225593818 571047932 /nfs/dbraw/zinc/04/79/32/571047932.db2.gz GGWVGOUUQIQHBD-UHFFFAOYSA-N -1 1 373.474 5.086 40 0 FKABMM Cc1cc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)ccc1F ZINC000225603541 571048960 /nfs/dbraw/zinc/04/89/60/571048960.db2.gz FDSIWSJLXPMQEW-UHFFFAOYSA-N -1 1 373.474 5.086 40 0 FKABMM COc1cc(C)c(S(=O)(=O)[N-]c2cccc3ccccc32)cc1C(C)C ZINC000225794710 571066874 /nfs/dbraw/zinc/06/68/74/571066874.db2.gz ZNBKPHZEHFHMIB-UHFFFAOYSA-N -1 1 369.486 5.081 40 0 FKABMM Cc1sc2nc(-c3ccc(OCc4ccccc4)cc3)[n-]c(=O)c2c1C ZINC000408735924 570974083 /nfs/dbraw/zinc/97/40/83/570974083.db2.gz ZJMRMLMETHDNAO-UHFFFAOYSA-N -1 1 362.454 5.260 40 0 FKABMM CC(C)COc1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)cc1 ZINC000408989704 570708224 /nfs/dbraw/zinc/70/82/24/570708224.db2.gz LLVRXGOXDBQQQV-UHFFFAOYSA-N -1 1 368.502 5.368 40 0 FKABMM O=c1nc(-c2cc(Cl)ccc2[O-])[nH]c2sc3c(c21)CCCCCC3 ZINC000408994684 570709863 /nfs/dbraw/zinc/70/98/63/570709863.db2.gz ZOZFYLHAJTVOCI-UHFFFAOYSA-N -1 1 360.866 5.082 40 0 FKABMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000409223190 571225622 /nfs/dbraw/zinc/22/56/22/571225622.db2.gz FSSQXULYIOCMNF-UHFFFAOYSA-N -1 1 357.862 5.116 40 0 FKABMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000409225346 570741898 /nfs/dbraw/zinc/74/18/98/570741898.db2.gz OORGJAAGWHTMLA-UHFFFAOYSA-N -1 1 357.862 5.116 40 0 FKABMM