smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)[N-]OCc1ccc(C(F)(F)F)cc1 ZINC000160708081 168234574 /nfs/dbraw/zinc/23/45/74/168234574.db2.gz MWPTWIFFFZLJNF-UHFFFAOYSA-N -1 3 247.216 2.663 20 70 BFIDHM Cc1cccc(C(=O)N2[C@H](C)CC[C@@H]2C)c1[O-] ZINC000161397635 323511999 /nfs/dbraw/zinc/51/19/99/323511999.db2.gz AVOBGAWTBQOCHL-PHIMTYICSA-N -1 3 233.311 2.714 20 70 BFIDHM CC(C)CO[N-]C(=O)Nc1cccc2[nH]ccc21 ZINC000159805176 191117491 /nfs/dbraw/zinc/11/74/91/191117491.db2.gz PZODXGYMGQXWBC-UHFFFAOYSA-N -1 3 247.298 2.877 20 70 BFIDHM CCc1cc(=O)[n-]c(CN2CCCC[C@@H]2CC)n1 ZINC000160465686 384413946 /nfs/dbraw/zinc/41/39/46/384413946.db2.gz VJXFQYYXSANIMM-LBPRGKRZSA-N -1 3 249.358 2.509 20 70 BFIDHM CC(C)c1cc(C(=O)Nc2ccccc2[O-])no1 ZINC000160712366 323103611 /nfs/dbraw/zinc/10/36/11/323103611.db2.gz CIFYFFMUEHZYPR-UHFFFAOYSA-N -1 3 246.266 2.756 20 70 BFIDHM CC(C)CON=C([O-])Nc1cccc(F)c1F ZINC000159677734 188334742 /nfs/dbraw/zinc/33/47/42/188334742.db2.gz DTPVUMMDWLPYFS-UHFFFAOYSA-N -1 3 244.241 2.674 20 70 BFIDHM CC(C)CO[N-]C(=O)Nc1cccc(F)c1F ZINC000159677734 188334744 /nfs/dbraw/zinc/33/47/44/188334744.db2.gz DTPVUMMDWLPYFS-UHFFFAOYSA-N -1 3 244.241 2.674 20 70 BFIDHM [O-]c1cc(F)cc(CN2CCCCC2)c1 ZINC000159814802 361290973 /nfs/dbraw/zinc/29/09/73/361290973.db2.gz FXJWYZYUNNZCEF-UHFFFAOYSA-N -1 3 209.264 2.517 20 70 BFIDHM CC1CCN(Cc2cc([O-])cc(F)c2)CC1 ZINC000159810757 384360276 /nfs/dbraw/zinc/36/02/76/384360276.db2.gz LTYHCHNQAIXRGT-UHFFFAOYSA-N -1 3 223.291 2.763 20 70 BFIDHM CCCCC(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160240452 384395639 /nfs/dbraw/zinc/39/56/39/384395639.db2.gz IGJYJEFHMKPIOH-UHFFFAOYSA-N -1 3 248.286 2.502 20 70 BFIDHM CCCCC(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160240452 384395648 /nfs/dbraw/zinc/39/56/48/384395648.db2.gz IGJYJEFHMKPIOH-UHFFFAOYSA-N -1 3 248.286 2.502 20 70 BFIDHM CCCCC(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160240452 384395654 /nfs/dbraw/zinc/39/56/54/384395654.db2.gz IGJYJEFHMKPIOH-UHFFFAOYSA-N -1 3 248.286 2.502 20 70 BFIDHM CCc1cc(=O)[n-]c(CN2CCCC[C@H]2CC)n1 ZINC000160465807 384416119 /nfs/dbraw/zinc/41/61/19/384416119.db2.gz VJXFQYYXSANIMM-GFCCVEGCSA-N -1 3 249.358 2.509 20 70 BFIDHM COCCC1(C(=O)Nc2ccccc2[O-])CCC1 ZINC000160954778 174151105 /nfs/dbraw/zinc/15/11/05/174151105.db2.gz IVLVWVKSRNDDPR-UHFFFAOYSA-N -1 3 249.310 2.538 20 70 BFIDHM CCc1cc(=O)[n-]c(CN2CCCCCCC2)n1 ZINC000160497856 384416195 /nfs/dbraw/zinc/41/61/95/384416195.db2.gz SUOGPEADCCXTAP-UHFFFAOYSA-N -1 3 249.358 2.511 20 70 BFIDHM CCCCCCC(=O)[N-]OCc1cccnc1 ZINC000160810404 384436554 /nfs/dbraw/zinc/43/65/54/384436554.db2.gz WRTMEXJOPHMDIU-UHFFFAOYSA-N -1 3 236.315 2.600 20 70 BFIDHM C[C@@H]([N-]C(=O)C(F)F)c1ccccc1Cl ZINC000217622472 385455768 /nfs/dbraw/zinc/45/57/68/385455768.db2.gz SYARXKPPQKCQFG-ZCFIWIBFSA-N -1 3 233.645 2.782 20 70 BFIDHM C[C@@H]1CCCN(Cc2cc([O-])cc(F)c2)C1 ZINC000159813466 176100279 /nfs/dbraw/zinc/10/02/79/176100279.db2.gz POBLFPHLVAJLNV-SNVBAGLBSA-N -1 3 223.291 2.763 20 70 BFIDHM Cc1cc(=O)[n-]c([C@@H](C)Sc2ccncc2)n1 ZINC000160017183 178202778 /nfs/dbraw/zinc/20/27/78/178202778.db2.gz OTFVGTSEUCDHHE-SECBINFHSA-N -1 3 247.323 2.739 20 70 BFIDHM C[C@@H]1CCCCN1Cc1cc([O-])cc(F)c1 ZINC000159812438 176073223 /nfs/dbraw/zinc/07/32/23/176073223.db2.gz RLJSSYDANHEIOU-SNVBAGLBSA-N -1 3 223.291 2.906 20 70 BFIDHM [O-]c1cc(F)cc(CNc2cccnc2)c1 ZINC000159585161 136214465 /nfs/dbraw/zinc/21/44/65/136214465.db2.gz XYODIKUMLVGLDI-UHFFFAOYSA-N -1 3 218.231 2.538 20 70 BFIDHM Cc1cccc(C(=O)N2[C@@H](C)CC[C@@H]2C)c1[O-] ZINC000161397762 323511830 /nfs/dbraw/zinc/51/18/30/323511830.db2.gz AVOBGAWTBQOCHL-QWRGUYRKSA-N -1 3 233.311 2.714 20 70 BFIDHM [O-]C(=Cc1cncs1)c1cccs1 ZINC000159687662 350973352 /nfs/dbraw/zinc/97/33/52/350973352.db2.gz MVMHPGMCFIVPBU-UHFFFAOYSA-N -1 3 209.295 2.630 20 70 BFIDHM C/C=C/C=C\C(=O)Nc1ccc([O-])cc1F ZINC000218307593 386766722 /nfs/dbraw/zinc/76/67/22/386766722.db2.gz VLCHAOLHDBBJHE-IAROGAJJSA-N -1 3 221.231 2.602 20 70 BFIDHM Cc1cc(=O)[n-]c([C@H](C)Sc2ccncc2)n1 ZINC000160017317 178204048 /nfs/dbraw/zinc/20/40/48/178204048.db2.gz OTFVGTSEUCDHHE-VIFPVBQESA-N -1 3 247.323 2.739 20 70 BFIDHM C[C@H]([N-]C(=O)C(F)F)c1ccccc1Cl ZINC000217622556 388571603 /nfs/dbraw/zinc/57/16/03/388571603.db2.gz SYARXKPPQKCQFG-LURJTMIESA-N -1 3 233.645 2.782 20 70 BFIDHM Cc1cccc(C(=O)N2[C@H](C)CC[C@H]2C)c1[O-] ZINC000161397896 323511685 /nfs/dbraw/zinc/51/16/85/323511685.db2.gz AVOBGAWTBQOCHL-GHMZBOCLSA-N -1 3 233.311 2.714 20 70 BFIDHM O=C(NCCC1=CCCC1)c1ccccc1[O-] ZINC000160237684 386164565 /nfs/dbraw/zinc/16/45/65/386164565.db2.gz PKMNTXWADRCIIN-UHFFFAOYSA-N -1 3 231.295 2.622 20 70 BFIDHM C[C@@H]([N-]C(=O)C(F)F)c1ccc(Cl)cc1 ZINC000217632776 388571610 /nfs/dbraw/zinc/57/16/10/388571610.db2.gz NGCKOBMWOADHEF-ZCFIWIBFSA-N -1 3 233.645 2.782 20 70 BFIDHM Cc1cc(NC(=O)[N-]OCC(C)C)ccc1F ZINC000160045551 178140659 /nfs/dbraw/zinc/14/06/59/178140659.db2.gz NSXLZPZJDSQCSM-UHFFFAOYSA-N -1 3 240.278 2.843 20 70 BFIDHM CC1(C)CCN(Cc2cc([O-])cc(F)c2)C1 ZINC000159848958 346432604 /nfs/dbraw/zinc/43/26/04/346432604.db2.gz ZCRBKKFOPGCYST-UHFFFAOYSA-N -1 3 223.291 2.763 20 70 BFIDHM Cc1ccc(CN(C)Cc2nc(C)ccc2[O-])o1 ZINC000160848523 384439793 /nfs/dbraw/zinc/43/97/93/384439793.db2.gz PIIHXYSTDXUZPA-UHFFFAOYSA-N -1 3 246.310 2.629 20 70 BFIDHM CC(C)CO[N-]C(=O)Nc1ccc2[nH]ccc2c1 ZINC000159779209 191117514 /nfs/dbraw/zinc/11/75/14/191117514.db2.gz ARFHSELUOYDFBW-UHFFFAOYSA-N -1 3 247.298 2.877 20 70 BFIDHM CCc1cc(=O)[n-]c(CN(C)C2CCCCC2)n1 ZINC000160468583 384415958 /nfs/dbraw/zinc/41/59/58/384415958.db2.gz YQHHTQZVFIMHHJ-UHFFFAOYSA-N -1 3 249.358 2.509 20 70 BFIDHM Cc1cscc1NC(=O)[N-]OCC(C)C ZINC000161259949 384475793 /nfs/dbraw/zinc/47/57/93/384475793.db2.gz RBJUDCRIHPAGLY-UHFFFAOYSA-N -1 3 228.317 2.766 20 70 BFIDHM C[C@H]1CCCCN1Cc1cc([O-])cc(F)c1 ZINC000159812566 177077036 /nfs/dbraw/zinc/07/70/36/177077036.db2.gz RLJSSYDANHEIOU-JTQLQIEISA-N -1 3 223.291 2.906 20 70 BFIDHM CCc1oc(C(=O)Nc2ncccc2[O-])cc1C ZINC000159725686 323045103 /nfs/dbraw/zinc/04/51/03/323045103.db2.gz GTRPDGDMLAAANG-UHFFFAOYSA-N -1 3 246.266 2.503 20 70 BFIDHM O=C(CCC1CCCC1)[N-]OCc1cccnc1 ZINC000160868662 384442122 /nfs/dbraw/zinc/44/21/22/384442122.db2.gz GCZDHULKLRHZSW-UHFFFAOYSA-N -1 3 248.326 2.600 20 70 BFIDHM C[C@H]([N-]C(=O)C(F)F)c1ccc(Cl)cc1 ZINC000217632866 388571062 /nfs/dbraw/zinc/57/10/62/388571062.db2.gz NGCKOBMWOADHEF-LURJTMIESA-N -1 3 233.645 2.782 20 70 BFIDHM C[C@@H]([N-]C(=O)C(F)F)c1cccc(Cl)c1 ZINC000217622686 388571410 /nfs/dbraw/zinc/57/14/10/388571410.db2.gz OEEIRDWXFNFMNL-ZCFIWIBFSA-N -1 3 233.645 2.782 20 70 BFIDHM Cc1c(F)cccc1NC(=O)[N-]OCC(C)C ZINC000160732750 384432077 /nfs/dbraw/zinc/43/20/77/384432077.db2.gz ABUJDEKVJNFLBE-UHFFFAOYSA-N -1 3 240.278 2.843 20 70 BFIDHM CCc1cc(=O)[n-]c(CN(CC)C2CCCC2)n1 ZINC000160871681 384442669 /nfs/dbraw/zinc/44/26/69/384442669.db2.gz PRKYUNQYNFORMT-UHFFFAOYSA-N -1 3 249.358 2.509 20 70 BFIDHM C[C@H]1CCCN(Cc2cc([O-])cc(F)c2)C1 ZINC000159813597 177100508 /nfs/dbraw/zinc/10/05/08/177100508.db2.gz POBLFPHLVAJLNV-JTQLQIEISA-N -1 3 223.291 2.763 20 70 BFIDHM