smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(Oc2ccc(C(=O)[O-])cc2)c1 ZINC000000007378 181143374 /nfs/dbraw/zinc/14/33/74/181143374.db2.gz BSNJVQUFNBHGID-UHFFFAOYSA-N -1 0 239.230 3.049 10 30 BGEERM CCCCCCCCCC(=O)CC(=O)[O-] ZINC000001529423 574411140 /nfs/dbraw/zinc/41/11/40/574411140.db2.gz DZHSPYMHDVROSM-UHFFFAOYSA-N -1 0 214.305 3.171 10 30 endogenous,in-man BGEERM C=CC(C)(C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000004878703 188081989 /nfs/dbraw/zinc/08/19/89/188081989.db2.gz NKUYBNCXFLAOEC-UHFFFAOYSA-N -1 0 242.274 3.090 10 30 BGEERM O=CCCCCCCCCCCC(=O)[O-] ZINC000005178596 182850652 /nfs/dbraw/zinc/85/06/52/182850652.db2.gz KGEACANGAYABKT-UHFFFAOYSA-N -1 0 214.305 3.171 10 30 BGEERM Cc1ncc(/C=C/C(=O)c2ccccc2[O-])s1 ZINC000005218949 180123112 /nfs/dbraw/zinc/12/31/12/180123112.db2.gz PBWGAYSBRBDYNF-VOTSOKGWSA-N -1 0 245.303 3.053 10 30 BGEERM N#Cc1c(=O)c2ccccc2[n-]c1-c1ccccc1 ZINC000005593689 181072026 /nfs/dbraw/zinc/07/20/26/181072026.db2.gz AUURMJWGTGRBMW-UHFFFAOYSA-N -1 0 246.269 3.067 10 30 BGEERM O[C@H]1CCCC[C@@H]1/C=N\c1ccc([S-])cc1 ZINC000005732131 183231853 /nfs/dbraw/zinc/23/18/53/183231853.db2.gz VXFJSTRILNYCFS-NPIQGCNBSA-N -1 0 235.352 3.229 10 30 BGEERM O[C@@H]1CCCC[C@@H]1/C=N\c1ccc([S-])cc1 ZINC000005732133 183188298 /nfs/dbraw/zinc/18/82/98/183188298.db2.gz VXFJSTRILNYCFS-AOQYEJKTSA-N -1 0 235.352 3.229 10 30 BGEERM CCCCCOc1ccc(/C=N/O)cc1 ZINC000011864037 342844053 /nfs/dbraw/zinc/84/40/53/342844053.db2.gz IKJRLDJQEIFGAF-JLHYYAGUSA-N -1 0 207.273 3.064 10 30 BGEERM O=C([O-])[C@@H](CS)CCCCc1ccccc1 ZINC000013472469 343089251 /nfs/dbraw/zinc/08/92/51/343089251.db2.gz VYJJMVWXARXBQC-GFCCVEGCSA-N -1 0 238.352 3.030 10 30 BGEERM O=C([O-])[C@H](CS)CCCCc1ccccc1 ZINC000013472470 343089469 /nfs/dbraw/zinc/08/94/69/343089469.db2.gz VYJJMVWXARXBQC-LBPRGKRZSA-N -1 0 238.352 3.030 10 30 BGEERM CC1=C([O-])[C@@](C)(C2CCCC2)SC1=O ZINC000013678452 168088706 /nfs/dbraw/zinc/08/87/06/168088706.db2.gz SLNLQYARAYBAKN-LLVKDONJSA-N -1 0 212.314 3.041 10 30 BGEERM CC1=C([O-])[C@](C)(C2CCCC2)SC1=O ZINC000013678454 168087933 /nfs/dbraw/zinc/08/79/33/168087933.db2.gz SLNLQYARAYBAKN-NSHDSACASA-N -1 0 212.314 3.041 10 30 BGEERM C=Cc1ccc([O-])c(C(=O)C=C(C)C)c1 ZINC000014513141 560222246 /nfs/dbraw/zinc/22/22/46/560222246.db2.gz UJIZCWIVJDTVIG-UHFFFAOYSA-N -1 0 202.253 3.184 10 30 biogenic,in-vitro BGEERM N#CC=C([O-])c1c(F)ccc(Cl)c1Cl ZINC000016159888 181033996 /nfs/dbraw/zinc/03/39/96/181033996.db2.gz YHSIIFAXBVGGTG-UHFFFAOYSA-N -1 0 232.041 3.229 10 30 BGEERM N#CC=C([O-])c1c(Cl)ccc(F)c1Cl ZINC000016159890 181034480 /nfs/dbraw/zinc/03/44/80/181034480.db2.gz KBTWKALWTBSZST-UHFFFAOYSA-N -1 0 232.041 3.229 10 30 BGEERM O[C@@H]1CCCC[C@@H]1/C=N/c1ccc([S-])cc1 ZINC000017158402 183187609 /nfs/dbraw/zinc/18/76/09/183187609.db2.gz VXFJSTRILNYCFS-YDPCZCDVSA-N -1 0 235.352 3.229 10 30 BGEERM O[C@H]1CCCC[C@@H]1/C=N/c1ccc([S-])cc1 ZINC000017158405 183231320 /nfs/dbraw/zinc/23/13/20/183231320.db2.gz VXFJSTRILNYCFS-HZDYLHMUSA-N -1 0 235.352 3.229 10 30 BGEERM N#Cc1c[n-]c2cc(Cl)cc(Cl)c2c1=O ZINC000019472011 188280756 /nfs/dbraw/zinc/28/07/56/188280756.db2.gz OPRYMYABGBZYSU-UHFFFAOYSA-N -1 0 239.061 3.119 10 30 BGEERM N#Cc1c[n-]c2c(Cl)cc(Cl)cc2c1=O ZINC000019483999 187252485 /nfs/dbraw/zinc/25/24/85/187252485.db2.gz QPJHYFRMQTUEID-UHFFFAOYSA-N -1 0 239.061 3.119 10 30 BGEERM C=C(C)COc1cc2ccccc2cc1C(=O)[O-] ZINC000019806703 187256415 /nfs/dbraw/zinc/25/64/15/187256415.db2.gz NYVNTQRFEASSBV-UHFFFAOYSA-N -1 0 242.274 3.493 10 30 BGEERM C=C(C)CSc1ccc(C(=O)[O-])cc1 ZINC000019806709 187314809 /nfs/dbraw/zinc/31/48/09/187314809.db2.gz JPUJVGRMPYFGFV-UHFFFAOYSA-N -1 0 208.282 3.053 10 30 BGEERM C=C(Cl)CSc1ccc(C(=O)[O-])cc1 ZINC000019806711 187659521 /nfs/dbraw/zinc/65/95/21/187659521.db2.gz WSPVTLKSELUFNC-UHFFFAOYSA-N -1 0 228.700 3.229 10 30 BGEERM N#Cc1ccc(NCCCCCCC(=O)[O-])cc1 ZINC000019867314 181120355 /nfs/dbraw/zinc/12/03/55/181120355.db2.gz PZQNEOUODBLNGP-UHFFFAOYSA-N -1 0 246.310 3.005 10 30 BGEERM C=CCn1c(C)c(C)c2cc(C(=O)[O-])ccc21 ZINC000020013042 188232494 /nfs/dbraw/zinc/23/24/94/188232494.db2.gz FXDQGWPVMFVUSD-UHFFFAOYSA-N -1 0 229.279 3.142 10 30 BGEERM C=C(Cl)Cn1cc(CC(=O)[O-])c2ccccc21 ZINC000020074382 187369999 /nfs/dbraw/zinc/36/99/99/187369999.db2.gz APQZULATFIBACZ-UHFFFAOYSA-N -1 0 249.697 3.021 10 30 BGEERM C=C(Cl)Cn1c(C(=O)[O-])cc2ccccc21 ZINC000020074706 187315519 /nfs/dbraw/zinc/31/55/19/187315519.db2.gz WKYFYRZOJFCVMC-UHFFFAOYSA-N -1 0 235.670 3.092 10 30 BGEERM N#Cc1ccccc1NCCCCCCC(=O)[O-] ZINC000020075494 181148221 /nfs/dbraw/zinc/14/82/21/181148221.db2.gz IXKRBFRDNVMCOT-UHFFFAOYSA-N -1 0 246.310 3.005 10 30 BGEERM N#Cc1cccc(Oc2ccccc2C(=O)[O-])c1 ZINC000020080443 181143661 /nfs/dbraw/zinc/14/36/61/181143661.db2.gz XBSQYAGQYJKUOA-UHFFFAOYSA-N -1 0 239.230 3.049 10 30 BGEERM N#Cc1ccccc1Oc1ccc(C(=O)[O-])cc1 ZINC000020080598 181150313 /nfs/dbraw/zinc/15/03/13/181150313.db2.gz FSVXSNJZDMTPIZ-UHFFFAOYSA-N -1 0 239.230 3.049 10 30 BGEERM N#Cc1ccc(Nc2ccccc2C(=O)[O-])cc1 ZINC000021999417 187420199 /nfs/dbraw/zinc/42/01/99/187420199.db2.gz WWOYCXSEQNSCKY-UHFFFAOYSA-N -1 0 238.246 3.000 10 30 BGEERM CC(=O)N(O)[C@@H](C)c1ccc2ccccc2c1 ZINC000027555978 344272583 /nfs/dbraw/zinc/27/25/83/344272583.db2.gz JLSBQICBTCDVGP-JTQLQIEISA-N -1 0 229.279 3.139 10 30 BGEERM CC[C@@H](C(=O)N(C)O)c1ccc(CC(C)C)cc1 ZINC000028092994 344333596 /nfs/dbraw/zinc/33/35/96/344333596.db2.gz MDKGKIDXVPSWOO-CQSZACIVSA-N -1 0 249.354 3.226 10 30 BGEERM N#Cc1cccc(Nc2ccccc2C(=O)[O-])c1 ZINC000028260086 346377292 /nfs/dbraw/zinc/37/72/92/346377292.db2.gz BWUIKGLLPINDDU-UHFFFAOYSA-N -1 0 238.246 3.000 10 30 BGEERM C=CCc1c([O-])c(Cl)ccc1Cl ZINC000032148655 372151179 /nfs/dbraw/zinc/15/11/79/372151179.db2.gz RDUKRQJHXBCYIY-UHFFFAOYSA-N -1 0 203.068 3.428 10 30 BGEERM Cc1ncc(/C=C\C(=O)c2ccccc2[O-])s1 ZINC000033376552 368408247 /nfs/dbraw/zinc/40/82/47/368408247.db2.gz PBWGAYSBRBDYNF-SREVYHEPSA-N -1 0 245.303 3.053 10 30 BGEERM C=CCc1cc(Cl)cc(Cl)c1[O-] ZINC000033464687 187372105 /nfs/dbraw/zinc/37/21/05/187372105.db2.gz TYKVJUNMBWBWHP-UHFFFAOYSA-N -1 0 203.068 3.428 10 30 BGEERM O/N=C1\C[C@@H](c2ccccc2)c2ccccc21 ZINC000034081808 345816139 /nfs/dbraw/zinc/81/61/39/345816139.db2.gz ZFEVVQDXVMIKPS-BSZDNMLHSA-N -1 0 223.275 3.401 10 30 BGEERM O/N=C1\C[C@H](c2ccccc2)c2ccccc21 ZINC000034081811 345816478 /nfs/dbraw/zinc/81/64/78/345816478.db2.gz ZFEVVQDXVMIKPS-HDUPEWFZSA-N -1 0 223.275 3.401 10 30 BGEERM C=C[C@@H](C)[C@@]1(CC(=O)[O-])C=CC(C)(C)C1 ZINC000034215668 188358763 /nfs/dbraw/zinc/35/87/63/188358763.db2.gz GRABXASSWZRLMV-ZWNOBZJWSA-N -1 0 208.301 3.256 10 30 BGEERM [O-]/N=C(/Cl)c1ccc(Cl)c(Cl)c1 ZINC000034353939 385278712 /nfs/dbraw/zinc/27/87/12/385278712.db2.gz MXDNXOIXXBQUEZ-YRNVUSSQSA-N -1 0 224.474 3.368 10 30 BGEERM O=C1C([O-])=C(c2ccc(Cl)cc2)C1Cl ZINC000034432164 187257171 /nfs/dbraw/zinc/25/71/71/187257171.db2.gz UXYSIGHEJOXMEF-ZETCQYMHSA-N -1 0 229.062 3.015 10 30 BGEERM N#Cc1ccc(Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000034519700 343274242 /nfs/dbraw/zinc/27/42/42/343274242.db2.gz RFRKCELNUBUTNI-UHFFFAOYSA-N -1 0 238.246 3.000 10 30 BGEERM N#CCCCCn1cc(C(=O)[O-])c2ccccc21 ZINC000034548322 188284612 /nfs/dbraw/zinc/28/46/12/188284612.db2.gz JCUXNIQMJGFVOK-UHFFFAOYSA-N -1 0 242.278 3.033 10 30 BGEERM N#Cc1cccc(-c2cc(F)ccc2C(=O)[O-])c1 ZINC000038068151 188472911 /nfs/dbraw/zinc/47/29/11/188472911.db2.gz SUFGAFLKAJTQTK-UHFFFAOYSA-N -1 0 241.221 3.063 10 30 BGEERM N#Cc1cccc(-c2ccc(F)cc2C(=O)[O-])c1 ZINC000038068152 188117470 /nfs/dbraw/zinc/11/74/70/188117470.db2.gz FNJQOSHFWRXYOY-UHFFFAOYSA-N -1 0 241.221 3.063 10 30 BGEERM CCC(CC)=Nc1ccccc1C(=O)[O-] ZINC000039085470 168332907 /nfs/dbraw/zinc/33/29/07/168332907.db2.gz NAOLRVSXOOSZAQ-UHFFFAOYSA-N -1 0 205.257 3.277 10 30 BGEERM C=CC(C)(C)c1ccc([C@H](C)C(=O)[O-])cc1 ZINC000039120420 352586295 /nfs/dbraw/zinc/58/62/95/352586295.db2.gz WPMLKOFKRQPKRP-JTQLQIEISA-N -1 0 218.296 3.338 10 30 BGEERM C=CC(C)(C)c1ccc([C@@H](C)C(=O)[O-])cc1 ZINC000039120421 187528430 /nfs/dbraw/zinc/52/84/30/187528430.db2.gz WPMLKOFKRQPKRP-SNVBAGLBSA-N -1 0 218.296 3.338 10 30 BGEERM C=C(C)CCc1ccc([C@H](C)C(=O)[O-])cc1 ZINC000039120423 352586156 /nfs/dbraw/zinc/58/61/56/352586156.db2.gz HKDBYJVKKMWSIU-NSHDSACASA-N -1 0 218.296 3.383 10 30 BGEERM C=C(C)CCc1ccc([C@@H](C)C(=O)[O-])cc1 ZINC000039120425 352586364 /nfs/dbraw/zinc/58/63/64/352586364.db2.gz HKDBYJVKKMWSIU-LLVKDONJSA-N -1 0 218.296 3.383 10 30 BGEERM CC(C)(C)C(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000039187109 387489194 /nfs/dbraw/zinc/48/91/94/387489194.db2.gz VIEYZNIGUWRGBU-RMKNXTFCSA-N -1 0 232.279 3.013 10 30 BGEERM C=CCc1ccc(Cl)c(Cl)c1[O-] ZINC000039278451 347739883 /nfs/dbraw/zinc/73/98/83/347739883.db2.gz OGQGQPOBRVBZSN-UHFFFAOYSA-N -1 0 203.068 3.428 10 30 BGEERM N#Cc1ccc2c(Cl)c(C(=O)[O-])sc2c1 ZINC000040175349 181131012 /nfs/dbraw/zinc/13/10/12/181131012.db2.gz WXRFJSNRUJFBKR-UHFFFAOYSA-N -1 0 237.667 3.125 10 30 BGEERM N#Cc1cccc2sc(C(=O)[O-])c(Cl)c21 ZINC000040449640 181144148 /nfs/dbraw/zinc/14/41/48/181144148.db2.gz VRQCLNWQMLTQAP-UHFFFAOYSA-N -1 0 237.667 3.125 10 30 BGEERM C=C(C)C[C@H](CC(=O)[O-])c1ccccc1 ZINC000040504074 358237585 /nfs/dbraw/zinc/23/75/85/358237585.db2.gz GSMKAZNBLOQFJE-GFCCVEGCSA-N -1 0 204.269 3.211 10 30 BGEERM CC(C)c1ccc(-c2ccc(C#N)c(=O)[n-]2)cc1 ZINC000041602806 517485146 /nfs/dbraw/zinc/48/51/46/517485146.db2.gz WYURRPBHTDHDGW-UHFFFAOYSA-N -1 0 238.290 3.037 10 30 BGEERM O=C([O-])c1sc2cccc(F)c2c1CS ZINC000042137342 374250479 /nfs/dbraw/zinc/25/04/79/374250479.db2.gz FUWHWSPRZLDBGY-UHFFFAOYSA-N -1 0 242.296 3.168 10 30 BGEERM O=C([O-])c1sc2ccccc2c1CS ZINC000042137344 374250827 /nfs/dbraw/zinc/25/08/27/374250827.db2.gz ATXWYHNAKJOHKM-UHFFFAOYSA-N -1 0 224.306 3.029 10 30 BGEERM C[C@@H](C#N)C(=O)c1cc2ccccc2s1 ZINC000042431931 361998634 /nfs/dbraw/zinc/99/86/34/361998634.db2.gz XSJRVAVWQPTJTG-QMMMGPOBSA-N -1 0 215.277 3.244 10 30 BGEERM C[C@H](C#N)C(=O)c1cc2ccccc2s1 ZINC000042431932 361999026 /nfs/dbraw/zinc/99/90/26/361999026.db2.gz XSJRVAVWQPTJTG-MRVPVSSYSA-N -1 0 215.277 3.244 10 30 BGEERM N#Cc1ccc(-c2cccc3ccccc32)[n-]c1=O ZINC000043395167 181094962 /nfs/dbraw/zinc/09/49/62/181094962.db2.gz IJGAZFARKQHRLX-UHFFFAOYSA-N -1 0 246.269 3.067 10 30 BGEERM CCCCCCCC(=O)C(C)=C(C)C(=O)[O-] ZINC000044118637 358403574 /nfs/dbraw/zinc/40/35/74/358403574.db2.gz SGABONVIDWCVQJ-KHPPLWFESA-N -1 0 226.316 3.337 10 30 BGEERM CC(C)/C(=N/[O-])c1nc2ccccc2s1 ZINC000045237009 343526858 /nfs/dbraw/zinc/52/68/58/343526858.db2.gz KEBDDMJOXICECQ-RAXLEYEMSA-N -1 0 220.297 3.131 10 30 BGEERM S=c1[n-]c2ccc(CCS)cc2s1 ZINC000045237841 188298042 /nfs/dbraw/zinc/29/80/42/188298042.db2.gz BNBPNJMVGIKSDI-UHFFFAOYSA-N -1 0 227.379 3.057 10 30 BGEERM N#CCCCCn1ccc2c1cccc2C(=O)[O-] ZINC000049578756 188125132 /nfs/dbraw/zinc/12/51/32/188125132.db2.gz MLXPGJZMTPPQKQ-UHFFFAOYSA-N -1 0 242.278 3.033 10 30 BGEERM CC(C)Cc1ccc(C[C@H](C#N)CC(=O)[O-])cc1 ZINC000049833768 187952564 /nfs/dbraw/zinc/95/25/64/187952564.db2.gz PFCNZZMVPVWTAT-AWEZNQCLSA-N -1 0 245.322 3.042 10 30 BGEERM CC[C@@H](C)c1ccc(C[C@H](C#N)CC(=O)[O-])cc1 ZINC000049833771 170804509 /nfs/dbraw/zinc/80/45/09/170804509.db2.gz DKCBRFGVHJBEBH-YPMHNXCESA-N -1 0 245.322 3.357 10 30 BGEERM N#Cc1ccc(-c2ccc(F)c(C(=O)[O-])c2)s1 ZINC000050266903 181095380 /nfs/dbraw/zinc/09/53/80/181095380.db2.gz BJINMIWRSBOJFH-UHFFFAOYSA-N -1 0 247.250 3.124 10 30 BGEERM C#Cc1cccc(Nc2ccccc2C(=O)[O-])c1 ZINC000050912920 188577567 /nfs/dbraw/zinc/57/75/67/188577567.db2.gz SULCPXIEWGDTLR-UHFFFAOYSA-N -1 0 237.258 3.110 10 30 BGEERM C=CCc1ccccc1O[C@H](C)CCC(=O)[O-] ZINC000050955450 188046073 /nfs/dbraw/zinc/04/60/73/188046073.db2.gz DUMKKVKAUXRBEP-LLVKDONJSA-N -1 0 234.295 3.047 10 30 BGEERM C=CCCOCc1oc2ccccc2c1C(=O)[O-] ZINC000051360667 166270717 /nfs/dbraw/zinc/27/07/17/166270717.db2.gz AHLZNINSIYNFHM-UHFFFAOYSA-N -1 0 246.262 3.224 10 30 BGEERM C=C(C)CN(CC)c1ccc(C)cc1C(=O)[O-] ZINC000052982407 187358372 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