smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccc([O-])cc2C/C1=C\c1cccc2cnccc12 ZINC000588535049 1119135911 /nfs/dbraw/zinc/13/59/11/1119135911.db2.gz DRYHHAVVEVBVQO-OVCLIPMQSA-N -1 1 287.318 3.763 10 30 CHEEMM CCN(CC)c1ccc(C=[NH+]Nc2ccc(C)cc2)c(O)c1 ZINC000004867027 170033440 /nfs/dbraw/zinc/03/34/40/170033440.db2.gz ZJZFJLJEUYVXQM-CPNJWEJPSA-N -1 1 297.402 3.993 10 30 CHEEMM C/C(=N\[O-])c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000019430073 170797014 /nfs/dbraw/zinc/79/70/14/170797014.db2.gz GYUOVECAWMEERW-VCHYOVAHSA-N -1 1 288.734 3.791 10 30 CHEEMM CC/C(=N\[O-])c1ccccc1OCc1cccs1 ZINC000019809139 170877903 /nfs/dbraw/zinc/87/79/03/170877903.db2.gz KECVOZJSZQBJQL-FYWRMAATSA-N -1 1 261.346 3.915 10 30 CHEEMM Cc1cccc2c1ccc1c2C(=O)C([O-])=C(C(C)C)C1=O ZINC000014719994 567032812 /nfs/dbraw/zinc/03/28/12/567032812.db2.gz XUJXNYAIAKCUMO-UHFFFAOYSA-N -1 1 280.323 3.995 10 30 biogenic,in-vitro CHEEMM CCc1ccc(C(=O)Nc2ccccc2/C(C)=N/[O-])cc1 ZINC000019809101 170877923 /nfs/dbraw/zinc/87/79/23/170877923.db2.gz VOHXSUWPGJQQHL-XDHOZWIPSA-N -1 1 282.343 3.700 10 30 CHEEMM O=C(/C=C/CCc1ccccc1)c1ccc([O-])cc1 ZINC000014504384 230371507 /nfs/dbraw/zinc/37/15/07/230371507.db2.gz KELZXQFUMCJJML-WEVVVXLNSA-N -1 1 252.313 3.764 10 30 biogenic CHEEMM C=C(C)Cn1c(C=C2SC(=O)[N-]C2=O)cc2ccccc21 ZINC000033789923 171820957 /nfs/dbraw/zinc/82/09/57/171820957.db2.gz VNMOAYDKFALEOY-RIYZIHGNSA-N -1 1 298.367 3.541 10 30 CHEEMM COc1ccc(C(F)(F)F)cc1-c1ccc(C#N)c([O-])c1 ZINC000065341685 175712005 /nfs/dbraw/zinc/71/20/05/175712005.db2.gz OESRBZDKVJEMLM-UHFFFAOYSA-N -1 1 293.244 3.958 10 30 CHEEMM [O-]/N=C/c1cccc(OCc2ccc(F)cc2Cl)c1 ZINC000253574709 328115753 /nfs/dbraw/zinc/11/57/53/328115753.db2.gz SZFLMNZVUULJTH-CAOOACKPSA-N -1 1 279.698 3.866 10 30 CHEEMM N#Cc1cc(C#N)cc(Oc2cc([O-])cc(Cl)c2)c1 ZINC000090562946 180004274 /nfs/dbraw/zinc/00/42/74/180004274.db2.gz UFPOORHFLHHLQP-UHFFFAOYSA-N -1 1 270.675 3.581 10 30 CHEEMM C/C(=N\[O-])c1cccc(OCc2ccccc2F)c1 ZINC000019809351 170878382 /nfs/dbraw/zinc/87/83/82/170878382.db2.gz MJIZEXZBPLKABA-GZTJUZNOSA-N -1 1 259.280 3.603 10 30 CHEEMM CC1(C)CCC[C@]2(C)c3cc([O-])c(O)cc3C(=O)C(=O)C12 ZINC000038304118 174139755 /nfs/dbraw/zinc/13/97/55/174139755.db2.gz MLGLJFWISHCOAE-QGZVFWFLSA-N -1 1 288.343 3.574 10 30 biogenic,in-vitro CHEEMM N#Cc1cccc(NCc2ccc([O-])c(Cl)c2)c1 ZINC000043476844 175054565 /nfs/dbraw/zinc/05/45/65/175054565.db2.gz IAZNTBVHHAYODP-UHFFFAOYSA-N -1 1 258.708 3.529 10 30 CHEEMM [O-]/N=C/c1ccc2oc(-c3cccc(Cl)c3)nc2c1 ZINC000253575124 328115757 /nfs/dbraw/zinc/11/57/57/328115757.db2.gz UFYQEEBKMHNWTB-LZYBPNLTSA-N -1 1 272.691 3.956 10 30 CHEEMM C/C(=N/[O-])c1ccc(F)cc1OC1CCCCC1 ZINC000062748635 518454919 /nfs/dbraw/zinc/45/49/19/518454919.db2.gz FVQSLMZETGPKSJ-YBEGLDIGSA-N -1 1 251.301 3.735 10 30 CHEEMM CCOc1ccc2c(c1)C(=N[O-])c1cc(OCC)ccc1-2 ZINC000000257870 567925855 /nfs/dbraw/zinc/92/58/55/567925855.db2.gz YAEYGVVYDUGVQH-UHFFFAOYSA-N -1 1 283.327 3.691 10 30 CHEEMM C/C(=N\[O-])c1cc(C)ccc1OCc1cccs1 ZINC000035629198 172309176 /nfs/dbraw/zinc/30/91/76/172309176.db2.gz PTGFGKWKFZULKI-RVDMUPIBSA-N -1 1 261.346 3.834 10 30 CHEEMM N#CC(=C([O-])c1ccc(Cl)s1)c1cccs1 ZINC000052902954 526493418 /nfs/dbraw/zinc/49/34/18/526493418.db2.gz KXHRIPJKUPVURH-SSDOTTSWSA-N -1 1 267.762 3.953 10 30 CHEEMM N/C(=N/[O-])c1ccc(Cl)cc1Oc1ccccc1Cl ZINC000062789594 526803457 /nfs/dbraw/zinc/80/34/57/526803457.db2.gz MAYXUZFADUMUAI-UHFFFAOYSA-N -1 1 297.141 3.880 10 30 CHEEMM O=C(/C=C\c1cccc2cnccc12)c1cc(O)ccc1[O-] ZINC000588423157 1118661424 /nfs/dbraw/zinc/66/14/24/1118661424.db2.gz HPSVHNOBMWPHFU-XQRVVYSFSA-N -1 1 291.306 3.542 10 30 CHEEMM N#CC(=C([O-])c1ccc(Cl)s1)c1cccs1 ZINC000052902956 526506757 /nfs/dbraw/zinc/50/67/57/526506757.db2.gz KXHRIPJKUPVURH-ZETCQYMHSA-N -1 1 267.762 3.953 10 30 CHEEMM Cc1cc([N+](=O)[O-])ccc1/C=C\C(=O)c1ccc([O-])cc1 ZINC000588450020 1118791423 /nfs/dbraw/zinc/79/14/23/1118791423.db2.gz BEXKYTLXAOAJPA-UITAMQMPSA-N -1 1 283.283 3.505 10 30 CHEEMM O=C1c2ccc([O-])cc2O/C1=C\c1cccc2cnccc12 ZINC000588423175 1118662188 /nfs/dbraw/zinc/66/21/88/1118662188.db2.gz JMUMLRZVZHMSQK-IUXPMGMMSA-N -1 1 289.290 3.557 10 30 CHEEMM N/C(=N/[O-])c1c(Cl)cccc1Oc1ccccc1Cl ZINC000052906618 526801461 /nfs/dbraw/zinc/80/14/61/526801461.db2.gz JANCDTOBFWEXML-UHFFFAOYSA-N -1 1 297.141 3.880 10 30 CHEEMM O=C(Oc1cccc(/C=N/[O-])c1)c1cccc2ccccc21 ZINC000253567140 328115772 /nfs/dbraw/zinc/11/57/72/328115772.db2.gz JTHOSVINABRWRK-XDHOZWIPSA-N -1 1 291.306 3.867 10 30 CHEEMM C=CCn1c(CSCc2ccccc2F)n[n-]c1=S ZINC000038536759 174144971 /nfs/dbraw/zinc/14/49/71/174144971.db2.gz LQXSQSRAXNSDDM-UHFFFAOYSA-N -1 1 295.408 3.699 10 30 CHEEMM COc1ccccc1/C=C/C=C1/Oc2cc([O-])ccc2C1=O ZINC000000490262 1130838975 /nfs/dbraw/zinc/83/89/75/1130838975.db2.gz JJYOJXMBKGPQDE-LWOAUJEXSA-N -1 1 294.306 3.573 10 30 CHEEMM N#Cc1ccc(NCc2ccc([O-])c(Cl)c2)cc1 ZINC000043476903 175054951 /nfs/dbraw/zinc/05/49/51/175054951.db2.gz RBVVOKFQMIHNRF-UHFFFAOYSA-N -1 1 258.708 3.529 10 30 CHEEMM O=C(/C=C\c1cccc2cnccc12)c1ccc([O-])cc1 ZINC000588423596 1118666074 /nfs/dbraw/zinc/66/60/74/1118666074.db2.gz YXKDNAFOQBBDLC-TWGQIWQCSA-N -1 1 275.307 3.837 10 30 CHEEMM FC(F)(F)c1ccccc1C=NNc1ccc(=S)[n-]n1 ZINC000005771399 170139406 /nfs/dbraw/zinc/13/94/06/170139406.db2.gz GFJDNBSKEHWOKE-FRKPEAEDSA-N -1 1 298.293 3.604 10 30 CHEEMM C/C(=N\[O-])c1ccccc1NC(=O)Nc1ccc(F)cc1 ZINC000019809116 170878055 /nfs/dbraw/zinc/87/80/55/170878055.db2.gz BZIGYWMQQNIPJY-VXLYETTFSA-N -1 1 287.294 3.668 10 30 CHEEMM C/C(=N\[O-])c1ccccc1OCc1cccc(C)c1 ZINC000021793902 171324884 /nfs/dbraw/zinc/32/48/84/171324884.db2.gz NSMPNNBAUUFAOP-GHRIWEEISA-N -1 1 255.317 3.772 10 30 CHEEMM COc1ccc(/C=N/[O-])cc1OCc1ccccc1Cl ZINC000103850856 230393375 /nfs/dbraw/zinc/39/33/75/230393375.db2.gz VTAGZKWHEAFYLX-RQZCQDPDSA-N -1 1 291.734 3.736 10 30 CHEEMM N#Cc1ccccc1NCc1ccc([O-])c(Cl)c1 ZINC000043476842 175055009 /nfs/dbraw/zinc/05/50/09/175055009.db2.gz QNMZQVOCUGVXJI-UHFFFAOYSA-N -1 1 258.708 3.529 10 30 CHEEMM N#Cc1ccc(-c2ccc([O-])c(Br)c2)cc1 ZINC000021987916 171345706 /nfs/dbraw/zinc/34/57/06/171345706.db2.gz PYIUGHJSIAOAPS-UHFFFAOYSA-N -1 1 274.117 3.693 10 30 CHEEMM