smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C=C/c1ccsc1)c1cc(O)ccc1[O-] ZINC000003963364 586273836 /nfs/dbraw/zinc/27/38/36/586273836.db2.gz JUDZVSSXYNJHBX-HNQUOIGGSA-N -1 1 246.287 3.055 20 30 BGEDMM O=C(/C=C/c1cccc(F)c1)c1ccc([O-])cc1 ZINC000005128102 398280569 /nfs/dbraw/zinc/28/05/69/398280569.db2.gz DSXAFNYWWBOSIR-RUDMXATFSA-N -1 1 242.249 3.427 20 30 BGEDMM N#Cc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1 ZINC000005128111 635223270 /nfs/dbraw/zinc/22/32/70/635223270.db2.gz RACOPDZWMOVJGX-BJMVGYQFSA-N -1 1 249.269 3.160 20 30 BGEDMM N#Cc1cccc(/C=C/C(=O)c2ccc([O-])cc2)c1 ZINC000012869604 589046574 /nfs/dbraw/zinc/04/65/74/589046574.db2.gz IZCIYUNGVIXYJY-RUDMXATFSA-N -1 1 249.269 3.160 20 30 BGEDMM N#Cc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1 ZINC000033472149 642166277 /nfs/dbraw/zinc/16/62/77/642166277.db2.gz RACOPDZWMOVJGX-YHYXMXQVSA-N -1 1 249.269 3.160 20 30 BGEDMM O=C(/C=C/c1cccs1)c1cc(O)ccc1[O-] ZINC000038436735 712891704 /nfs/dbraw/zinc/89/17/04/712891704.db2.gz YQZKCICFYHTIEE-GQCTYLIASA-N -1 1 246.287 3.055 20 30 BGEDMM N#Cc1cccc(/C=C\C(=O)c2ccc([O-])cc2)c1 ZINC000096018753 631642284 /nfs/dbraw/zinc/64/22/84/631642284.db2.gz IZCIYUNGVIXYJY-WTKPLQERSA-N -1 1 249.269 3.160 20 30 BGEDMM O=C(/C=C\c1cccc(F)c1)c1ccc([O-])cc1 ZINC000111681850 641619819 /nfs/dbraw/zinc/61/98/19/641619819.db2.gz DSXAFNYWWBOSIR-WTKPLQERSA-N -1 1 242.249 3.427 20 30 BGEDMM O=C(/C=C/c1ccc([O-])c(F)c1)c1ccccc1 ZINC000120627696 589446644 /nfs/dbraw/zinc/44/66/44/589446644.db2.gz ZHFMPOBQPJFDIS-SOFGYWHQSA-N -1 1 242.249 3.427 20 30 BGEDMM N#Cc1ccccc1/C=C/C(=O)c1ccc([O-])cc1 ZINC000120630964 589446464 /nfs/dbraw/zinc/44/64/64/589446464.db2.gz LJTIRYMCTOOISO-JXMROGBWSA-N -1 1 249.269 3.160 20 30 BGEDMM O=C(/C=C/c1ccc([O-])c(F)c1)c1cccs1 ZINC000120651343 589451893 /nfs/dbraw/zinc/45/18/93/589451893.db2.gz PCOUURDBUSOJQZ-GQCTYLIASA-N -1 1 248.278 3.489 20 30 BGEDMM Cc1ccc(C(=O)/C=C/c2ccc([O-])c(F)c2)o1 ZINC000120972320 589482823 /nfs/dbraw/zinc/48/28/23/589482823.db2.gz LPWQLUUGMAPNIW-GQCTYLIASA-N -1 1 246.237 3.329 20 30 BGEDMM O=C(/C=C/c1ccc([O-])c(F)c1)c1ccco1 ZINC000121344178 585068132 /nfs/dbraw/zinc/06/81/32/585068132.db2.gz XEYZZJUNRNMMEO-GQCTYLIASA-N -1 1 232.210 3.020 20 30 BGEDMM Cc1ccoc1C(=O)/C=C/c1ccc([O-])c(F)c1 ZINC000121357172 585089466 /nfs/dbraw/zinc/08/94/66/585089466.db2.gz FJBRIQGCEVSCSY-HWKANZROSA-N -1 1 246.237 3.329 20 30 BGEDMM Cc1ccc([O-])c(C(=O)/C=C/c2cncs2)c1 ZINC000130116524 591437968 /nfs/dbraw/zinc/43/79/68/591437968.db2.gz UWXRBPYCJKESCS-HWKANZROSA-N -1 1 245.303 3.053 20 30 BGEDMM C=C(Cl)C[NH2+][C@H](C)c1cc(Cl)ccc1[O-] ZINC000134932440 353513066 /nfs/dbraw/zinc/51/30/66/353513066.db2.gz QSKXIBMWJJEJLP-MRVPVSSYSA-N -1 1 246.137 3.449 20 30 BGEDMM O=C(/C=C/c1ccc([O-])c(F)c1)c1ccsc1 ZINC000179327783 632690730 /nfs/dbraw/zinc/69/07/30/632690730.db2.gz VMEYKKJPRYHRFV-HNQUOIGGSA-N -1 1 248.278 3.489 20 30 BGEDMM O=C1c2ccc([O-])cc2C/C1=C\c1ccsc1 ZINC000187221209 644528210 /nfs/dbraw/zinc/52/82/10/644528210.db2.gz CTXPPSJAWWCYTE-VZUCSPMQSA-N -1 1 242.299 3.276 20 30 BGEDMM O=C1c2ccc([O-])cc2C/C1=C\c1ccccc1 ZINC000187223741 634101147 /nfs/dbraw/zinc/10/11/47/634101147.db2.gz NOYXYBQRVOLZFQ-MDWZMJQESA-N -1 1 236.270 3.215 20 30 BGEDMM O=C1c2ccc([O-])cc2C/C1=C\c1cccs1 ZINC000187227688 644532751 /nfs/dbraw/zinc/53/27/51/644532751.db2.gz BKHYKBVVIOLTRA-CSKARUKUSA-N -1 1 242.299 3.276 20 30 BGEDMM O=C(/C=C\c1ccsc1)c1cc(O)ccc1[O-] ZINC000221639770 592435907 /nfs/dbraw/zinc/43/59/07/592435907.db2.gz JUDZVSSXYNJHBX-IWQZZHSRSA-N -1 1 246.287 3.055 20 30 BGEDMM O=C(/C=C\c1cccs1)c1cc(O)ccc1[O-] ZINC000221663135 592437509 /nfs/dbraw/zinc/43/75/09/592437509.db2.gz YQZKCICFYHTIEE-XQRVVYSFSA-N -1 1 246.287 3.055 20 30 BGEDMM O=C(/C=C\c1ccc([O-])c(F)c1)c1ccccc1 ZINC000254953449 643178754 /nfs/dbraw/zinc/17/87/54/643178754.db2.gz ZHFMPOBQPJFDIS-VURMDHGXSA-N -1 1 242.249 3.427 20 30 BGEDMM O=C(/C=C\c1ccc([O-])c(F)c1)c1cccs1 ZINC000254999463 711461018 /nfs/dbraw/zinc/46/10/18/711461018.db2.gz PCOUURDBUSOJQZ-XQRVVYSFSA-N -1 1 248.278 3.489 20 30 BGEDMM Cc1ccc([O-])c(C(=O)/C=C\c2cncs2)c1 ZINC000255042706 643278007 /nfs/dbraw/zinc/27/80/07/643278007.db2.gz UWXRBPYCJKESCS-HYXAFXHYSA-N -1 1 245.303 3.053 20 30 BGEDMM Cc1ccc(C(=O)/C=C\c2ccc([O-])c(F)c2)o1 ZINC000255192095 643599419 /nfs/dbraw/zinc/59/94/19/643599419.db2.gz LPWQLUUGMAPNIW-XQRVVYSFSA-N -1 1 246.237 3.329 20 30 BGEDMM N#Cc1ccccc1/C=C\C(=O)c1ccc([O-])cc1 ZINC000255305080 642463641 /nfs/dbraw/zinc/46/36/41/642463641.db2.gz LJTIRYMCTOOISO-YFHOEESVSA-N -1 1 249.269 3.160 20 30 BGEDMM O=C(/C=C\c1ccc([O-])c(F)c1)c1ccsc1 ZINC000255640349 632675508 /nfs/dbraw/zinc/67/55/08/632675508.db2.gz VMEYKKJPRYHRFV-IWQZZHSRSA-N -1 1 248.278 3.489 20 30 BGEDMM C=CCCCC(=O)Nc1ccc([O-])c(Cl)c1 ZINC000272798232 188263842 /nfs/dbraw/zinc/26/38/42/188263842.db2.gz YAZXAYXWPMXGOD-UHFFFAOYSA-N -1 1 239.702 3.340 20 30 BGEDMM C=C(C)C[C@@H](C)C(=O)Nc1ccc(F)cc1[O-] ZINC000274367180 387474287 /nfs/dbraw/zinc/47/42/87/387474287.db2.gz JUTNGUKLYILANM-SECBINFHSA-N -1 1 237.274 3.072 20 30 BGEDMM C=C(C)C[C@H](C)C(=O)Nc1ccc(F)cc1[O-] ZINC000274367184 387474347 /nfs/dbraw/zinc/47/43/47/387474347.db2.gz JUTNGUKLYILANM-VIFPVBQESA-N -1 1 237.274 3.072 20 30 BGEDMM C=CCCCSc1nc(C(F)F)cc(=O)[n-]1 ZINC000289292711 353621749 /nfs/dbraw/zinc/62/17/49/353621749.db2.gz AEETXKCBYFMEBL-UHFFFAOYSA-N -1 1 246.282 3.178 20 30 BGEDMM C=C(C)CCSc1nc(C(F)F)cc(=O)[n-]1 ZINC000289536383 353630975 /nfs/dbraw/zinc/63/09/75/353630975.db2.gz NSTTYTXPPSAKPG-UHFFFAOYSA-N -1 1 246.282 3.178 20 30 BGEDMM C=CCCN(C)Cc1cccc(O)c1Cl ZINC000294571870 136230171 /nfs/dbraw/zinc/23/01/71/136230171.db2.gz GMFFGJKJGGCFHK-UHFFFAOYSA-N -1 1 225.719 3.054 20 30 BGEDMM C=C1CCN(Cc2cccc([O-])c2Cl)CC1 ZINC000295251162 353806518 /nfs/dbraw/zinc/80/65/18/353806518.db2.gz FYGWOAIKQZIZJP-UHFFFAOYSA-N -1 1 237.730 3.198 20 30 BGEDMM CC(C)(C)CCNC(=O)c1ccc(C#N)c([O-])c1 ZINC000331261956 353239456 /nfs/dbraw/zinc/23/94/56/353239456.db2.gz CQUCKHHCQWMOKI-UHFFFAOYSA-N -1 1 246.310 3.005 20 30 BGEDMM CC[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)C(C)C ZINC000331284368 353234758 /nfs/dbraw/zinc/23/47/58/353234758.db2.gz WXDBWLKJKYETSC-GFCCVEGCSA-N -1 1 246.310 3.003 20 30 BGEDMM CC[C@H](NC(=O)c1ccc(C#N)c([O-])c1)C(C)C ZINC000331284369 353234838 /nfs/dbraw/zinc/23/48/38/353234838.db2.gz WXDBWLKJKYETSC-LBPRGKRZSA-N -1 1 246.310 3.003 20 30 BGEDMM C=CC(C)(C)C(=O)Nc1ccc([O-])c(Cl)c1 ZINC000334649978 354441621 /nfs/dbraw/zinc/44/16/21/354441621.db2.gz AYVXHGWLMIITBY-UHFFFAOYSA-N -1 1 239.702 3.196 20 30 BGEDMM C=CCC(CC=C)C(=O)Nc1ccc(F)cc1[O-] ZINC000340331172 352209207 /nfs/dbraw/zinc/20/92/07/352209207.db2.gz YSQUXSGBAJPBJA-UHFFFAOYSA-N -1 1 249.285 3.238 20 30 BGEDMM C=CCN(CC=C)Cc1cccc([O-])c1Cl ZINC000350150663 355615588 /nfs/dbraw/zinc/61/55/88/355615588.db2.gz WGCBYKYAVVJHPF-UHFFFAOYSA-N -1 1 237.730 3.220 20 30 BGEDMM C=CCN(Cc1cccc([O-])c1Cl)C1CC1 ZINC000352885747 134156717 /nfs/dbraw/zinc/15/67/17/134156717.db2.gz DEJNBTOVLGMAMA-UHFFFAOYSA-N -1 1 237.730 3.196 20 30 BGEDMM C=CCCC1(C(=O)Nc2ccc(F)cc2[O-])CC1 ZINC000356568166 384227878 /nfs/dbraw/zinc/22/78/78/384227878.db2.gz RXPREYKRBMYSRO-UHFFFAOYSA-N -1 1 249.285 3.216 20 30 BGEDMM C=CC(C)(C)C[NH2+]Cc1cccc([O-])c1Cl ZINC000384856066 367745122 /nfs/dbraw/zinc/74/51/22/367745122.db2.gz MXZSDXCXXGVFII-UHFFFAOYSA-N -1 1 239.746 3.347 20 30 BGEDMM C=C(CC)CSc1nc(C2CC2)cc(=O)[n-]1 ZINC000436242944 201313646 /nfs/dbraw/zinc/31/36/46/201313646.db2.gz GVHVSABNPNVGJP-UHFFFAOYSA-N -1 1 236.340 3.118 20 30 BGEDMM C=CCCCSc1nc(C2CC2)cc(=O)[n-]1 ZINC000436255614 201316270 /nfs/dbraw/zinc/31/62/70/201316270.db2.gz YCSRCJXWEMDOPG-UHFFFAOYSA-N -1 1 236.340 3.118 20 30 BGEDMM C=C(C)CCc1noc(-c2ccc([O-])cc2F)n1 ZINC000436686648 201332921 /nfs/dbraw/zinc/33/29/21/201332921.db2.gz ORDAVYPNFUHEHN-UHFFFAOYSA-N -1 1 248.257 3.090 20 30 BGEDMM C=C(C)CCc1noc(-c2cc(F)ccc2[O-])n1 ZINC000436690386 201334425 /nfs/dbraw/zinc/33/44/25/201334425.db2.gz VCNNFVUCKIDCRW-UHFFFAOYSA-N -1 1 248.257 3.090 20 30 BGEDMM C=CCCCc1nc(-c2ccc([O-])cc2F)no1 ZINC000445455294 387529348 /nfs/dbraw/zinc/52/93/48/387529348.db2.gz JVYDAYFDQDXJGO-UHFFFAOYSA-N -1 1 248.257 3.090 20 30 BGEDMM C=CCCCc1nc(-c2ccc([O-])c(F)c2)no1 ZINC000445470532 387945771 /nfs/dbraw/zinc/94/57/71/387945771.db2.gz LCRNUVOLCVXNIQ-UHFFFAOYSA-N -1 1 248.257 3.090 20 30 BGEDMM C=C(C)CCSc1nc(C2CC2)cc(=O)[n-]1 ZINC000506431041 526463837 /nfs/dbraw/zinc/46/38/37/526463837.db2.gz FTNOXTCZONNXSD-UHFFFAOYSA-N -1 1 236.340 3.118 20 30 BGEDMM C=CCC1(C(=O)Nc2cccc(F)c2[O-])CCC1 ZINC000530004545 388602918 /nfs/dbraw/zinc/60/29/18/388602918.db2.gz DJRTUBXUIUXAEC-UHFFFAOYSA-N -1 1 249.285 3.216 20 30 BGEDMM C=C(C)C[C@@H](C)C(=O)Nc1cccc(F)c1[O-] ZINC000530004802 323195766 /nfs/dbraw/zinc/19/57/66/323195766.db2.gz GVSSMHVIIZKARX-SECBINFHSA-N -1 1 237.274 3.072 20 30 BGEDMM C=C(C)C[C@H](C)C(=O)Nc1cccc(F)c1[O-] ZINC000530004803 323195735 /nfs/dbraw/zinc/19/57/35/323195735.db2.gz GVSSMHVIIZKARX-VIFPVBQESA-N -1 1 237.274 3.072 20 30 BGEDMM C=C(C)C(C)(C)C(=O)Nc1cccc(F)c1[O-] ZINC000530006119 324453907 /nfs/dbraw/zinc/45/39/07/324453907.db2.gz PIFWWCRBRZOXSR-UHFFFAOYSA-N -1 1 237.274 3.072 20 30 BGEDMM C=CCC(C)(C)C(=O)Nc1cccc(F)c1[O-] ZINC000530007084 388604245 /nfs/dbraw/zinc/60/42/45/388604245.db2.gz ZPGQQTGEABOIRV-UHFFFAOYSA-N -1 1 237.274 3.072 20 30 BGEDMM C=C[C@](C)(CC)C(=O)Nc1cccc(F)c1[O-] ZINC000530007131 388604263 /nfs/dbraw/zinc/60/42/63/388604263.db2.gz XUVYFZHAQIWELV-CYBMUJFWSA-N -1 1 237.274 3.072 20 30 BGEDMM C=C[C@@](C)(CC)C(=O)Nc1cccc(F)c1[O-] ZINC000530007132 324454593 /nfs/dbraw/zinc/45/45/93/324454593.db2.gz XUVYFZHAQIWELV-ZDUSSCGKSA-N -1 1 237.274 3.072 20 30 BGEDMM C=CCCCCSc1nc(CC)cc(=O)[n-]1 ZINC000562708437 323028416 /nfs/dbraw/zinc/02/84/16/323028416.db2.gz MXSYBLNSINECRE-UHFFFAOYSA-N -1 1 238.356 3.193 20 30 BGEDMM C=CCN(CC=C)[C@@H](C)c1cc(C(=O)[O-])c(C)o1 ZINC000563280374 323107926 /nfs/dbraw/zinc/10/79/26/323107926.db2.gz RMSRUZFOQDYICV-JTQLQIEISA-N -1 1 249.310 3.021 20 30 BGEDMM C=CCN(CC=C)[C@H](C)c1cc(C(=O)[O-])c(C)o1 ZINC000563280375 323107913 /nfs/dbraw/zinc/10/79/13/323107913.db2.gz RMSRUZFOQDYICV-SNVBAGLBSA-N -1 1 249.310 3.021 20 30 BGEDMM C=CCCCSc1nc(CC)c(C)c(=O)[n-]1 ZINC000565242510 325885607 /nfs/dbraw/zinc/88/56/07/325885607.db2.gz PTHWDGRZTCLLCJ-UHFFFAOYSA-N -1 1 238.356 3.111 20 30 BGEDMM C=CCCC[C@H](C)Sc1ncc(C)c(=O)[n-]1 ZINC000572976638 388401130 /nfs/dbraw/zinc/40/11/30/388401130.db2.gz VOFUREODTHMQFI-JTQLQIEISA-N -1 1 238.356 3.328 20 30 BGEDMM C=CCCC[C@@H](C)Sc1ncc(C)c(=O)[n-]1 ZINC000572976639 388401635 /nfs/dbraw/zinc/40/16/35/388401635.db2.gz VOFUREODTHMQFI-SNVBAGLBSA-N -1 1 238.356 3.328 20 30 BGEDMM C=C(CC)CSc1nc(C(F)F)cc(=O)[n-]1 ZINC000573169439 388427129 /nfs/dbraw/zinc/42/71/29/388427129.db2.gz FFCGDMDOERBHEZ-UHFFFAOYSA-N -1 1 246.282 3.178 20 30 BGEDMM C=C(C)CCSc1nc(CC)c(C)c(=O)[n-]1 ZINC000573743990 364909418 /nfs/dbraw/zinc/90/94/18/364909418.db2.gz XAGVFPMTGJSXNB-UHFFFAOYSA-N -1 1 238.356 3.111 20 30 BGEDMM C=CCCCCCSc1ncc(C)c(=O)[n-]1 ZINC000578207026 366392965 /nfs/dbraw/zinc/39/29/65/366392965.db2.gz IOWVXMFUTGGFTJ-UHFFFAOYSA-N -1 1 238.356 3.329 20 30 BGEDMM C=C(CC)CSc1nc(CC)c(C)c(=O)[n-]1 ZINC000580330350 347191428 /nfs/dbraw/zinc/19/14/28/347191428.db2.gz HAUDDMKLTJLBTF-UHFFFAOYSA-N -1 1 238.356 3.111 20 30 BGEDMM C=CCN(CC=C)[C@H](C)c1cc(C)c(C(=O)[O-])o1 ZINC000581256188 367310510 /nfs/dbraw/zinc/31/05/10/367310510.db2.gz POOCCTSFWOLPCM-LLVKDONJSA-N -1 1 249.310 3.021 20 30 BGEDMM C=CCN(CC=C)[C@@H](C)c1cc(C)c(C(=O)[O-])o1 ZINC000581256189 367310758 /nfs/dbraw/zinc/31/07/58/367310758.db2.gz POOCCTSFWOLPCM-NSHDSACASA-N -1 1 249.310 3.021 20 30 BGEDMM CCC[C@@H](CC)N=c1[n-]c(C#N)c(Cl)s1 ZINC000596097107 348444856 /nfs/dbraw/zinc/44/48/56/348444856.db2.gz DJVSINHHLARSMJ-SSDOTTSWSA-N -1 1 243.763 3.081 20 30 BGEDMM CCC[C@H](CC)N=c1[n-]c(C#N)c(Cl)s1 ZINC000596097108 348444959 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