smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N=[N+]=[N-])ncc1C(=O)[O-] 685960131 537863101 /nfs/dbraw/zinc/86/31/01/537863101.db2.gz ZZCBNLPKVPDWNS-UHFFFAOYSA-N -1 0 178.151 2.030 50 30 AEEARM C=C[C@H](CCC)CC(=O)[O-] 104721399 537955644 /nfs/dbraw/zinc/95/56/44/537955644.db2.gz KZWOOKRTUFEPDG-SSDOTTSWSA-N -1 0 142.198 2.063 50 30 AEEARM Cc1cc(C#N)cc(C)c1[S-] 200473371 538184282 /nfs/dbraw/zinc/18/42/82/538184282.db2.gz DAAXFTQEAZFNEK-UHFFFAOYSA-N -1 0 163.245 2.464 50 30 AEEARM N#C/C(=N/[O-])c1ccc(Cl)cc1 142468800 1169206042 /nfs/dbraw/zinc/20/60/42/1169206042.db2.gz WZZDYEHGFZLNNB-FLIBITNWSA-N -1 0 180.594 2.042 50 30 AEEARM C=C[C@@H](CCC)CC(=O)[O-] 143280776 566265975 /nfs/dbraw/zinc/26/59/75/566265975.db2.gz KZWOOKRTUFEPDG-ZETCQYMHSA-N -1 0 142.198 2.063 50 30 AEEARM C=C(C)[CH]C(=C)C 1501010216 1170610262 /nfs/dbraw/zinc/61/02/62/1170610262.db2.gz ALAAXASOSPHCDH-UHFFFAOYSA-N -1 0 95.165 2.343 50 30 AEEARM O=CC=C([O-])c1cccc(Cl)c1 101839019 571767089 /nfs/dbraw/zinc/76/70/89/571767089.db2.gz PZAGIUMJKCWDPJ-UHFFFAOYSA-N -1 0 182.606 2.112 50 30 AEEARM O=CC=C([O-])c1ccc(Cl)s1 101869728 571768301 /nfs/dbraw/zinc/76/83/01/571768301.db2.gz AYRQKKDNWZXSAN-UHFFFAOYSA-N -1 0 188.635 2.173 50 30 AEEARM Cc1ccc(C([O-])=CC=O)c(C)c1 101838476 571768905 /nfs/dbraw/zinc/76/89/05/571768905.db2.gz VJZVQQSVKGAEIE-UHFFFAOYSA-N -1 0 176.215 2.075 50 30 AEEARM Cc1cc(C)c(C([O-])=CC=O)c(C)c1 101838575 571769023 /nfs/dbraw/zinc/76/90/23/571769023.db2.gz IJXFPVFVAWJGQS-UHFFFAOYSA-N -1 0 190.242 2.384 50 30 AEEARM Cc1ccc(C([O-])=CC=O)cc1C 19804906 571794179 /nfs/dbraw/zinc/79/41/79/571794179.db2.gz PCYWTUAIDXXYFH-UHFFFAOYSA-N -1 0 176.215 2.075 50 30 AEEARM CCCCCCC[C@H](O)CC(=O)[O-] 2019244 574411693 /nfs/dbraw/zinc/41/16/93/574411693.db2.gz FYSSBMZUBSBFJL-VIFPVBQESA-N -1 0 188.267 2.183 50 30 endogenous,in-man AEEARM CCCCCCC[C@@H](O)CC(=O)[O-] 2019245 574411702 /nfs/dbraw/zinc/41/17/02/574411702.db2.gz FYSSBMZUBSBFJL-SECBINFHSA-N -1 0 188.267 2.183 50 30 endogenous,in-man AEEARM C=CCOc1cc(C(=O)[O-])ccc1F 204752876 583316642 /nfs/dbraw/zinc/31/66/42/583316642.db2.gz KFCRKKPGDJWORK-UHFFFAOYSA-N -1 0 196.177 2.089 50 30 AEEARM CCCCCCCC(=O)[O-] 1530416 342946653 /nfs/dbraw/zinc/94/66/53/342946653.db2.gz WWZKQHOCKIZLMA-UHFFFAOYSA-N -1 0 144.214 2.432 50 30 endogenous,world AEEARM CC/C(=N\[O-])C(=O)c1ccc(F)cc1 4948019 342996920 /nfs/dbraw/zinc/99/69/20/342996920.db2.gz VPDXNRAIKYYDHR-FMIVXFBMSA-N -1 0 195.193 2.249 50 30 AEEARM Cc1cc(C#N)cc(Cl)c1[O-] 44682179 343268108 /nfs/dbraw/zinc/26/81/08/343268108.db2.gz LCZDCHYPSLUZID-UHFFFAOYSA-N -1 0 167.595 2.226 50 30 in-vitro AEEARM Cc1cc(Cl)c([O-])cc1C#N 95932032 343691064 /nfs/dbraw/zinc/69/10/64/343691064.db2.gz LYLKRRSRVCCNAR-UHFFFAOYSA-N -1 0 167.595 2.226 50 30 AEEARM CCCCCCCO[C@H](C)C(=O)[O-] 100938967 343721206 /nfs/dbraw/zinc/72/12/06/343721206.db2.gz KVXWKCZRKDPJTB-SECBINFHSA-N -1 0 188.267 2.447 50 30 AEEARM C#CCC1(C(=O)[O-])CCCCC1 83822486 166013676 /nfs/dbraw/zinc/01/36/76/166013676.db2.gz YGRMINYKFUISMH-UHFFFAOYSA-N -1 0 166.220 2.045 50 30 in-vitro AEEARM C#CCCCCCCC(=O)[O-] 2034000 166016262 /nfs/dbraw/zinc/01/62/62/166016262.db2.gz NLRIJHGYFNZMGB-UHFFFAOYSA-N -1 0 154.209 2.045 50 30 in-vitro AEEARM C#CC[C@@H](CC(=O)[O-])c1ccccc1 90225788 166031282 /nfs/dbraw/zinc/03/12/82/166031282.db2.gz MFBKGGTURGCUAO-NSHDSACASA-N -1 0 188.226 2.268 50 30 AEEARM C#CCSc1cccc(C(=O)[O-])c1 69977470 166031318 /nfs/dbraw/zinc/03/13/18/166031318.db2.gz GQMDRCWQRMEHAZ-UHFFFAOYSA-N -1 0 192.239 2.110 50 30 in-vitro AEEARM C#CCSc1ccccc1C(=O)[O-] 2472164 166031703 /nfs/dbraw/zinc/03/17/03/166031703.db2.gz QCLWCSQPKMQSOU-UHFFFAOYSA-N -1 0 192.239 2.110 50 30 AEEARM C#CC[C@H](CC(=O)[O-])c1ccccc1 90225789 166032208 /nfs/dbraw/zinc/03/22/08/166032208.db2.gz MFBKGGTURGCUAO-LLVKDONJSA-N -1 0 188.226 2.268 50 30 AEEARM C/C(=N/O)c1ccc(CC#N)s1 1391815 166053639 /nfs/dbraw/zinc/05/36/39/166053639.db2.gz WEQQRZYTFKWTAE-POHAHGRESA-N -1 0 180.232 2.012 50 30 AEEARM C/C(=N/O)c1cc(F)c(F)cc1F 83318308 166053709 /nfs/dbraw/zinc/05/37/09/166053709.db2.gz XIWAFPYIEKQWQI-QCDXTXTGSA-N -1 0 189.136 2.302 50 30 AEEARM C/C(=N/O)c1cc(Cl)ccc1O 101156639 166053883 /nfs/dbraw/zinc/05/38/83/166053883.db2.gz HKBDZIHVULROIL-YHYXMXQVSA-N -1 0 185.610 2.244 50 30 AEEARM C=C(C)CCCCC(=O)[O-] 2579548 166116334 /nfs/dbraw/zinc/11/63/34/166116334.db2.gz LLEPSQPKESZELY-UHFFFAOYSA-N -1 0 142.198 2.208 50 30 AEEARM C=C(C)CC(C)(C)C(=O)[O-] 71773323 166117197 /nfs/dbraw/zinc/11/71/97/166117197.db2.gz XFVFEDRZGWLRRP-UHFFFAOYSA-N -1 0 142.198 2.063 50 30 AEEARM C=C(C)Cn1[n-]c(C(C)(C)C)cc1=O 6363155 166120238 /nfs/dbraw/zinc/12/02/38/166120238.db2.gz VGJXNPZYWAGCLQ-UHFFFAOYSA-N -1 0 194.278 2.197 50 30 AEEARM C=C(C)COc1ccccc1C(=O)[O-] 8723231 166124471 /nfs/dbraw/zinc/12/44/71/166124471.db2.gz BCBHNECCHZKIKM-UHFFFAOYSA-N -1 0 192.214 2.340 50 30 in-vitro AEEARM C=C(C)COc1cccc(C(=O)[O-])c1 10507719 166125821 /nfs/dbraw/zinc/12/58/21/166125821.db2.gz DGQJTZUEILCDKI-UHFFFAOYSA-N -1 0 192.214 2.340 50 30 in-vitro AEEARM C=C(C)COc1ccc(C(=O)[O-])cc1 8723227 166126155 /nfs/dbraw/zinc/12/61/55/166126155.db2.gz YZIGMXGSNCLNOR-UHFFFAOYSA-N -1 0 192.214 2.340 50 30 AEEARM C=C(C)[C@H]1CC=C(C(=O)[O-])CC1 1532419 166130599 /nfs/dbraw/zinc/13/05/99/166130599.db2.gz CDSMSBUVCWHORP-QMMMGPOBSA-N -1 0 166.220 2.374 50 30 endogenous,world AEEARM C=C(C)c1ccc(C(=O)[O-])cc1N 393484 166133343 /nfs/dbraw/zinc/13/33/43/166133343.db2.gz MCQCGRGTNVTFSS-UHFFFAOYSA-N -1 0 177.203 2.000 50 30 AEEARM C=C(Cl)CCCCC(=O)[O-] 2579540 166136570 /nfs/dbraw/zinc/13/65/70/166136570.db2.gz HAVJKSMJQQSXNA-UHFFFAOYSA-N -1 0 162.616 2.384 50 30 AEEARM C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)[O-])C2 299204 166144334 /nfs/dbraw/zinc/14/43/34/166144334.db2.gz JBNCRMFOHKBEFO-KWQFWETISA-N -1 0 180.247 2.454 50 30 AEEARM C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)[O-])C2 299206 166144871 /nfs/dbraw/zinc/14/48/71/166144871.db2.gz JBNCRMFOHKBEFO-LDYMZIIASA-N -1 0 180.247 2.454 50 30 AEEARM C=C1CC[C@@H](CC(=O)[O-])C1(C)C 26441728 166146299 /nfs/dbraw/zinc/14/62/99/166146299.db2.gz FQEKGLSKJICRKZ-QMMMGPOBSA-N -1 0 168.236 2.454 50 30 AEEARM C=C1CC[C@H](CC(=O)[O-])C1(C)C 26441726 166147211 /nfs/dbraw/zinc/14/72/11/166147211.db2.gz FQEKGLSKJICRKZ-MRVPVSSYSA-N -1 0 168.236 2.454 50 30 AEEARM C=CC(F)(F)[C@@]([O-])(F)C(F)(F)F 71609667 166161139 /nfs/dbraw/zinc/16/11/39/166161139.db2.gz BHCZKMGRPJFOIL-BYPYZUCNSA-N -1 0 194.074 2.028 50 30 AEEARM C=CC(F)(F)[C@]([O-])(F)C(F)(F)F 71609669 166161851 /nfs/dbraw/zinc/16/18/51/166161851.db2.gz BHCZKMGRPJFOIL-SCSAIBSYSA-N -1 0 194.074 2.028 50 30 AEEARM C=CCC1(C(=O)[O-])CCCC1 39066359 166163773 /nfs/dbraw/zinc/16/37/73/166163773.db2.gz OURQETBSYVIMIZ-UHFFFAOYSA-N -1 0 154.209 2.208 50 30 in-vitro AEEARM C=CCCOc1ccc(C(=O)[O-])cc1 2556777 166167938 /nfs/dbraw/zinc/16/79/38/166167938.db2.gz QXZIOUAINSTHGI-UHFFFAOYSA-N -1 0 192.214 2.340 50 30 in-vitro AEEARM C=CC[C@@H](CCC)C(=O)[O-] 5841914 166198259 /nfs/dbraw/zinc/19/82/59/166198259.db2.gz UMYDNZXEHYSVFY-ZETCQYMHSA-N -1 0 142.198 2.063 50 30 endogenous,world AEEARM C=CC[C@@H](C(=O)[O-])c1ccccc1 3954636 166198285 /nfs/dbraw/zinc/19/82/85/166198285.db2.gz IQZLXJUYCRPXRG-SNVBAGLBSA-N -1 0 176.215 2.431 50 30 in-vitro AEEARM C=CC[C@@H](C(=O)[O-])C(C)(C)C 39369340 166198372 /nfs/dbraw/zinc/19/83/72/166198372.db2.gz ISDQHACGSZQURY-ZETCQYMHSA-N -1 0 156.225 2.309 50 30 in-vitro AEEARM C=CCSc1ncccc1C(=O)[O-] 2169161 166198575 /nfs/dbraw/zinc/19/85/75/166198575.db2.gz KSBMXXMQUGZNSF-UHFFFAOYSA-N -1 0 195.243 2.058 50 30 AEEARM C=CC[C@H](C(=O)[O-])C(C)(C)C 39369341 166202544 /nfs/dbraw/zinc/20/25/44/166202544.db2.gz ISDQHACGSZQURY-SSDOTTSWSA-N -1 0 156.225 2.309 50 30 in-vitro AEEARM C=CC[C@H](C(=O)[O-])c1ccccc1 1593030 166202609 /nfs/dbraw/zinc/20/26/09/166202609.db2.gz IQZLXJUYCRPXRG-JTQLQIEISA-N -1 0 176.215 2.431 50 30 in-vitro AEEARM C=CC[C@H](CCC)C(=O)[O-] 2570839 166203169 /nfs/dbraw/zinc/20/31/69/166203169.db2.gz UMYDNZXEHYSVFY-SSDOTTSWSA-N -1 0 142.198 2.063 50 30 endogenous,world AEEARM C=CCc1cc(C(=O)[O-])ccc1OC 1600285 166206969 /nfs/dbraw/zinc/20/69/69/166206969.db2.gz LGIGQNDSEONVRB-UHFFFAOYSA-N -1 0 192.214 2.122 50 30 AEEARM C=CCc1cc([N+](=O)[O-])ccc1[O-] 12402905 166207260 /nfs/dbraw/zinc/20/72/60/166207260.db2.gz CTLDTPXQBNNIPP-UHFFFAOYSA-N -1 0 179.175 2.029 50 30 in-vitro AEEARM C=CCc1ccc(C(=O)[O-])cc1 2579566 166207285 /nfs/dbraw/zinc/20/72/85/166207285.db2.gz YBCFIVNTXHMQGZ-UHFFFAOYSA-N -1 0 162.188 2.113 50 30 AEEARM C=CCn1c(C(=O)[O-])cc2occc21 32501229 166208334 /nfs/dbraw/zinc/20/83/34/166208334.db2.gz XNGDJABSUAOVCG-UHFFFAOYSA-N -1 0 191.186 2.119 50 30 AEEARM C=CCc1ccccc1C(=O)[O-] 2385217 166208392 /nfs/dbraw/zinc/20/83/92/166208392.db2.gz PMXHYECRRNWMIM-UHFFFAOYSA-N -1 0 162.188 2.113 50 30 AEEARM C=CCc1cccc(C(=O)[O-])c1 2579558 166208425 /nfs/dbraw/zinc/20/84/25/166208425.db2.gz NJACFYHMOFEZDU-UHFFFAOYSA-N -1 0 162.188 2.113 50 30 AEEARM C=C[C@@H](CC(=O)[O-])c1ccccc1 34499751 166212813 /nfs/dbraw/zinc/21/28/13/166212813.db2.gz QENLDXDXWGMLMN-VIFPVBQESA-N -1 0 176.215 2.431 50 30 in-vitro AEEARM C=C[C@@]12C=C[C@@H](CC1)C[C@@H]2C(=O)[O-] 43198899 166216784 /nfs/dbraw/zinc/21/67/84/166216784.db2.gz PKVPMTISVQPXDX-IQJOONFLSA-N -1 0 178.231 2.230 50 30 AEEARM C=C[C@@]12C=C[C@@H](CC1)C[C@H]2C(=O)[O-] 257357688 166217382 /nfs/dbraw/zinc/21/73/82/166217382.db2.gz PKVPMTISVQPXDX-ATZCPNFKSA-N -1 0 178.231 2.230 50 30 AEEARM C=C[C@H](C(=O)[O-])c1ccccc1 39643315 166217924 /nfs/dbraw/zinc/21/79/24/166217924.db2.gz ZSQWQTABLXAFEZ-VIFPVBQESA-N -1 0 162.188 2.041 50 30 in-vitro AEEARM C=C[C@H](CC(=O)[O-])c1ccccc1 34499754 166219106 /nfs/dbraw/zinc/21/91/06/166219106.db2.gz QENLDXDXWGMLMN-SECBINFHSA-N -1 0 176.215 2.431 50 30 in-vitro AEEARM CC(C)(C#N)c1ccc(C(=O)[O-])cc1 34347908 166341347 /nfs/dbraw/zinc/34/13/47/166341347.db2.gz MAVFXLXXHAMJTB-UHFFFAOYSA-N -1 0 189.214 2.186 50 30 in-vitro AEEARM CC(C)(C#N)c1cccc(C(=O)[O-])c1 82046563 166342000 /nfs/dbraw/zinc/34/20/00/166342000.db2.gz VSCTXXVTZNQKAX-UHFFFAOYSA-N -1 0 189.214 2.186 50 30 in-vitro AEEARM CC(C)N=Nc1ccccc1C(=O)[O-] 39083825 166422312 /nfs/dbraw/zinc/42/23/12/166422312.db2.gz MXFWBQNNPXWYIF-UHFFFAOYSA-N -1 0 192.218 2.193 50 30 AEEARM CC(C)c1[n-]c(=O)c(C#N)cc1Cl 43828229 166638739 /nfs/dbraw/zinc/63/87/39/166638739.db2.gz XBNVGZMURDWNGJ-UHFFFAOYSA-N -1 0 196.637 2.436 50 30 AEEARM CCCCCCCO[C@@H](C)C(=O)[O-] 100171991 166850530 /nfs/dbraw/zinc/85/05/30/166850530.db2.gz KVXWKCZRKDPJTB-VIFPVBQESA-N -1 0 188.267 2.447 50 30 AEEARM CCCCCCCC[C@@H](O)C(=O)[O-] 2037274 166850960 /nfs/dbraw/zinc/85/09/60/166850960.db2.gz GHPVDCPCKSNJDR-SECBINFHSA-N -1 0 188.267 2.183 50 30 in-vitro AEEARM CCCC[C@@H](ON=C(C)C)C(=O)[O-] 4896007 166919834 /nfs/dbraw/zinc/91/98/34/166919834.db2.gz RWZPGQYFIRIGPB-MRVPVSSYSA-N -1 0 187.239 2.042 50 30 in-vitro AEEARM CCCC[C@H](ON=C(C)C)C(=O)[O-] 5553374 166928173 /nfs/dbraw/zinc/92/81/73/166928173.db2.gz RWZPGQYFIRIGPB-QMMMGPOBSA-N -1 0 187.239 2.042 50 30 in-vitro AEEARM CCCc1ccc(C([O-])=CC=O)cc1 101835697 167103612 /nfs/dbraw/zinc/10/36/12/167103612.db2.gz FFBIWJFFVMXDBJ-UHFFFAOYSA-N -1 0 190.242 2.411 50 30 AEEARM CCCc1ccc(C#CC(=O)[O-])cc1 41204093 167104042 /nfs/dbraw/zinc/10/40/42/167104042.db2.gz RGJNIEUQOSFVKJ-UHFFFAOYSA-N -1 0 188.226 2.075 50 30 AEEARM COc1cc(Cl)ccc1/C=N/[O-] 72427634 168234437 /nfs/dbraw/zinc/23/44/37/168234437.db2.gz XEBQIYNTXZCUCV-BJMVGYQFSA-N -1 0 185.610 2.157 50 30 AEEARM COc1ccc(/C(Cl)=N/[O-])cc1 100007720 168242132 /nfs/dbraw/zinc/24/21/32/168242132.db2.gz RWYJLUIRTJBSDS-NTMALXAHSA-N -1 0 185.610 2.070 50 30 in-vitro AEEARM CSc1sc(C(=O)[O-])cc1C#N 35605551 168318369 /nfs/dbraw/zinc/31/83/69/168318369.db2.gz YRDBBAGWMJGPKF-UHFFFAOYSA-N -1 0 199.256 2.040 50 30 in-vitro AEEARM C[C@@H](C#N)c1cccc(C(=O)[O-])c1 1704341 168324054 /nfs/dbraw/zinc/32/40/54/168324054.db2.gz IRYIYPWRXROPSX-ZETCQYMHSA-N -1 0 175.187 2.012 50 30 in-vitro AEEARM Cc1ccc(C)c(C([O-])=CC=O)c1 101835668 168804362 /nfs/dbraw/zinc/80/43/62/168804362.db2.gz SVOGELOKHWQOIC-UHFFFAOYSA-N -1 0 176.215 2.075 50 30 AEEARM Cc1ccc([S-])cc1C#N 238471170 168832731 /nfs/dbraw/zinc/83/27/31/168832731.db2.gz OOGRCFHBEHMXTA-UHFFFAOYSA-N -1 0 149.218 2.155 50 30 AEEARM N#CCSc1ccsc1C(=O)[O-] 2567101 169100050 /nfs/dbraw/zinc/10/00/50/169100050.db2.gz UBXPWXPVMQXGQU-UHFFFAOYSA-N -1 0 199.256 2.062 50 30 AEEARM N#CCSc1cccc(C(=O)[O-])c1 69977465 169100704 /nfs/dbraw/zinc/10/07/04/169100704.db2.gz LMDWJPUBJMKLJO-UHFFFAOYSA-N -1 0 193.227 2.000 50 30 in-vitro AEEARM N#CCSc1ccc(C(=O)[O-])cc1 19272069 169101043 /nfs/dbraw/zinc/10/10/43/169101043.db2.gz OHECANWNRIBKEI-UHFFFAOYSA-N -1 0 193.227 2.000 50 30 in-vitro AEEARM N#CC[C@H](CC(=O)[O-])c1ccccc1 84451252 169101100 /nfs/dbraw/zinc/10/11/00/169101100.db2.gz MZGSUTHFZYOIHU-SNVBAGLBSA-N -1 0 189.214 2.159 50 30 in-vitro AEEARM N#CC[C@@H](CC(=O)[O-])c1ccccc1 84451250 169101146 /nfs/dbraw/zinc/10/11/46/169101146.db2.gz MZGSUTHFZYOIHU-JTQLQIEISA-N -1 0 189.214 2.159 50 30 in-vitro AEEARM N#CCSc1ccccc1C(=O)[O-] 3410593 169101322 /nfs/dbraw/zinc/10/13/22/169101322.db2.gz BGIYVQLKALMPFX-UHFFFAOYSA-N -1 0 193.227 2.000 50 30 in-vitro AEEARM N#Cc1cc(Cl)c(F)cc1[O-] 236567360 169116385 /nfs/dbraw/zinc/11/63/85/169116385.db2.gz LSXOYSYTODWLCE-UHFFFAOYSA-N -1 0 171.558 2.056 50 30 in-vitro AEEARM N#Cc1cc(F)c(C(=O)[O-])c(Cl)c1 94986212 169116595 /nfs/dbraw/zinc/11/65/95/169116595.db2.gz WWFWDVYYRPLSKP-UHFFFAOYSA-N -1 0 199.568 2.049 50 30 AEEARM N#Cc1cc(F)cc(Cl)c1[O-] 39128367 169117176 /nfs/dbraw/zinc/11/71/76/169117176.db2.gz QKLCPJJVDFBVBL-UHFFFAOYSA-N -1 0 171.558 2.056 50 30 in-vitro AEEARM N#Cc1cc(O)ccc1Br 34529554 169117859 /nfs/dbraw/zinc/11/78/59/169117859.db2.gz IXJNUEMHAJZKFW-UHFFFAOYSA-N -1 0 198.019 2.026 50 30 in-vitro AEEARM N#Cc1cc(O)cc(Br)c1 79019735 169117922 /nfs/dbraw/zinc/11/79/22/169117922.db2.gz CFHJXQLPUIYWNM-UHFFFAOYSA-N -1 0 198.019 2.026 50 30 in-vitro AEEARM N#Cc1cc(O)ccc1C(F)(F)F 44830618 169118736 /nfs/dbraw/zinc/11/87/36/169118736.db2.gz SEJXZAMRJHXMIT-UHFFFAOYSA-N -1 0 187.120 2.283 50 30 in-vitro AEEARM N#Cc1cc2c(O)cccc2s1 95080320 169118849 /nfs/dbraw/zinc/11/88/49/169118849.db2.gz JTDFGDNWJPUOGH-UHFFFAOYSA-N -1 0 175.212 2.479 50 30 in-vitro AEEARM N#Cc1cc(O)cc(C(F)(F)F)c1 71790047 169118954 /nfs/dbraw/zinc/11/89/54/169118954.db2.gz NQJQWKVZBALRHB-UHFFFAOYSA-N -1 0 187.120 2.283 50 30 in-vitro AEEARM N#Cc1ccc(Br)c([O-])c1 59826233 169119471 /nfs/dbraw/zinc/11/94/71/169119471.db2.gz HDWXAOLSLSTVEW-UHFFFAOYSA-N -1 0 198.019 2.026 50 30 in-vitro AEEARM N#Cc1ccc(C(F)(F)F)c([O-])c1 91252351 169120023 /nfs/dbraw/zinc/12/00/23/169120023.db2.gz PDMCDRCXQZBLGY-UHFFFAOYSA-N -1 0 187.120 2.283 50 30 AEEARM N#Cc1ccc([O-])c(C(F)(F)F)c1 15442969 169122777 /nfs/dbraw/zinc/12/27/77/169122777.db2.gz QXIFYONUKBXFTH-UHFFFAOYSA-N -1 0 187.120 2.283 50 30 in-vitro AEEARM N#Cc1ccc([O-])c(Br)c1 157220 169122823 /nfs/dbraw/zinc/12/28/23/169122823.db2.gz HLHNOIAOWQFNGW-UHFFFAOYSA-N -1 0 198.019 2.026 50 30 in-vitro AEEARM N#Cc1ccc([O-])cc1Br 83282462 169122836 /nfs/dbraw/zinc/12/28/36/169122836.db2.gz CGPTZCZFFUYDCB-UHFFFAOYSA-N -1 0 198.019 2.026 50 30 in-vitro AEEARM N#Cc1cccc(Br)c1[O-] 38537076 169124141 /nfs/dbraw/zinc/12/41/41/169124141.db2.gz BUWXNBPLRLEXOZ-UHFFFAOYSA-N -1 0 198.019 2.026 50 30 in-vitro AEEARM N#Cc1cccc([O-])c1Br 75629378 169124785 /nfs/dbraw/zinc/12/47/85/169124785.db2.gz DGKTUNIJIIPACU-UHFFFAOYSA-N -1 0 198.019 2.026 50 30 AEEARM [O-]/N=C1/CCOc2c(Cl)cccc21 102824055 169313526 /nfs/dbraw/zinc/31/35/26/169313526.db2.gz FNEVNPSAIGUKCW-FLIBITNWSA-N -1 0 197.621 2.301 50 30 AEEARM [O-]/N=C/c1nc2cc(Cl)ccc2o1 13122666 169313702 /nfs/dbraw/zinc/31/37/02/169313702.db2.gz WZEYFHXRDKABGA-ONNFQVAWSA-N -1 0 196.593 2.289 50 30 AEEARM [O-]/N=C/c1c(F)cccc1Cl 4712495 169313729 /nfs/dbraw/zinc/31/37/29/169313729.db2.gz OBJHLLOVMKKXDI-ONNFQVAWSA-N -1 0 173.574 2.287 50 30 in-vitro AEEARM [O-]/N=C/c1ccc(Cl)cc1F 2512514 169313967 /nfs/dbraw/zinc/31/39/67/169313967.db2.gz XLNHUSXTEMVHPB-ONNFQVAWSA-N -1 0 173.574 2.287 50 30 AEEARM [O-]/N=C/c1sc(Cl)nc1Cl 100298794 169314411 /nfs/dbraw/zinc/31/44/11/169314411.db2.gz JSJDEBDHPLBYEN-LREOWRDNSA-N -1 0 197.046 2.258 50 30 AEEARM [O-]/N=C1/CCSc2ccc(F)cc21 15924182 169314503 /nfs/dbraw/zinc/31/45/03/169314503.db2.gz KFYMDOOXSJOTNI-FLIBITNWSA-N -1 0 197.234 2.500 50 30 AEEARM [O-]/N=C/c1ccccc1OC(F)F 2573248 169314666 /nfs/dbraw/zinc/31/46/66/169314666.db2.gz IUOZSTLMTBFGGX-VZUCSPMQSA-N -1 0 187.145 2.096 50 30 in-vitro AEEARM [O-]/N=C1\CSCc2ccccc21 384015 169315220 /nfs/dbraw/zinc/31/52/20/169315220.db2.gz AXHKOOVWXLLLFD-MDZDMXLPSA-N -1 0 179.244 2.112 50 30 AEEARM [O-]/N=C1\CCOc2ccc(Cl)cc21 36644048 169315268 /nfs/dbraw/zinc/31/52/68/169315268.db2.gz WISZZVZDRMFHFA-DHZHZOJOSA-N -1 0 197.621 2.301 50 30 AEEARM [O-]/N=C1\CCOc2c(Cl)cccc21 5214237 169315376 /nfs/dbraw/zinc/31/53/76/169315376.db2.gz FNEVNPSAIGUKCW-DHZHZOJOSA-N -1 0 197.621 2.301 50 30 AEEARM O=C([O-])CCCCCCCS 5113047 169337328 /nfs/dbraw/zinc/33/73/28/169337328.db2.gz FYEMIKRWWMYBFG-UHFFFAOYSA-N -1 0 176.281 2.341 50 30 in-vitro,metabolite AEEARM O=CC=C([O-])c1cc2ccccc2o1 101835836 169396497 /nfs/dbraw/zinc/39/64/97/169396497.db2.gz SRUMNYNMGRIQHO-UHFFFAOYSA-N -1 0 188.182 2.205 50 30 AEEARM CCCCCCC#CC(=O)[O-] 1701842 171001550 /nfs/dbraw/zinc/00/15/50/171001550.db2.gz ZAWLBSATNLQTON-UHFFFAOYSA-N -1 0 154.209 2.045 50 30 in-vitro AEEARM N#CC=C([O-])c1c(F)cccc1F 2579803 171007921 /nfs/dbraw/zinc/00/79/21/171007921.db2.gz UFGUAZITUTVDOC-UHFFFAOYSA-N -1 0 181.141 2.061 50 30 in-vitro AEEARM O=C([O-])C#Cc1ccc2ccccc2c1 3681424 171009679 /nfs/dbraw/zinc/00/96/79/171009679.db2.gz XWMRRMQMFPBLTP-UHFFFAOYSA-N -1 0 196.205 2.276 50 30 in-vitro AEEARM [O-]/N=C(\Cl)c1ccc(F)cc1 4716327 171014040 /nfs/dbraw/zinc/01/40/40/171014040.db2.gz VDMJCVUEUHKGOY-YFHOEESVSA-N -1 0 173.574 2.200 50 30 in-vitro AEEARM S=C([S-])NCc1ccccc1 5933472 171018551 /nfs/dbraw/zinc/01/85/51/171018551.db2.gz NLGSBXAWUUVELO-UHFFFAOYSA-N -1 0 183.301 2.402 50 30 AEEARM N#CC=C([O-])c1ccc(Cl)s1 39244399 171077600 /nfs/dbraw/zinc/07/76/00/171077600.db2.gz WWPVLUBBUYIFPK-UHFFFAOYSA-N -1 0 185.635 2.498 50 30 in-vitro AEEARM N#Cc1ccc2[n-]c(=S)sc2c1 45236162 171092476 /nfs/dbraw/zinc/09/24/76/171092476.db2.gz XRIDVJQTZRUCDJ-UHFFFAOYSA-N -1 0 192.268 2.457 50 30 AEEARM N#Cc1ccc2c(C=O)c([O-])ccc2c1 67801436 171104969 /nfs/dbraw/zinc/10/49/69/171104969.db2.gz QMVNXLJVHKIAIY-UHFFFAOYSA-N -1 0 197.193 2.230 50 30 AEEARM N#Cc1ccc2cc(C(=O)[O-])ccc2c1 75599662 171114564 /nfs/dbraw/zinc/11/45/64/171114564.db2.gz OZXBANYHKBTOIN-UHFFFAOYSA-N -1 0 197.193 2.410 50 30 AEEARM N#Cc1ncccc1-c1ccccc1O 95495519 171136035 /nfs/dbraw/zinc/13/60/35/171136035.db2.gz LQGRMKVZUUBOKD-UHFFFAOYSA-N -1 0 196.209 2.326 50 30 AEEARM O=C1CC(=O)CC(c2ccco2)C1 95470196 171136142 /nfs/dbraw/zinc/13/61/42/171136142.db2.gz OGXKVFJEAZMLBE-ZETCQYMHSA-N -1 0 178.187 2.168 50 30 AEEARM N#Cc1ncccc1-c1ccc(O)cc1 95495518 171136159 /nfs/dbraw/zinc/13/61/59/171136159.db2.gz OGZWLRZYPIHSME-UHFFFAOYSA-N -1 0 196.209 2.326 50 30 AEEARM [O-]/N=C(\c1ccccc1)c1ccccn1 95911100 171140629 /nfs/dbraw/zinc/14/06/29/171140629.db2.gz RSJDEVMJZLLAHS-WYMLVPIESA-N -1 0 198.225 2.308 50 30 AEEARM [O-]/N=C(/c1ccccc1)c1ccccn1 100083484 171143857 /nfs/dbraw/zinc/14/38/57/171143857.db2.gz RSJDEVMJZLLAHS-OWBHPGMISA-N -1 0 198.225 2.308 50 30 AEEARM N#Cc1oc2ccccc2c1[O-] 100482013 171144917 /nfs/dbraw/zinc/14/49/17/171144917.db2.gz TWHYVQXLGAEBMI-UHFFFAOYSA-N -1 0 159.144 2.010 50 30 in-vitro AEEARM O=CC=C([O-])c1cccs1 105737917 171149268 /nfs/dbraw/zinc/14/92/68/171149268.db2.gz VUTZPODKSRCWFP-ONEGZZNKSA-N -1 0 154.190 2.003 50 30 AEEARM N#CCC(=O)c1ccc2ncccc2c1 114850075 171154880 /nfs/dbraw/zinc/15/48/80/171154880.db2.gz FEDPKBUOSHROCN-UHFFFAOYSA-N -1 0 196.209 2.331 50 30 in-vitro AEEARM C=C(Br)CCCC(=O)[O-] 2579543 171156602 /nfs/dbraw/zinc/15/66/02/171156602.db2.gz XYXWURSBSIVPNJ-UHFFFAOYSA-N -1 0 193.040 2.150 50 30 AEEARM C=CCCCC(C)(C)C(=O)[O-] 2578820 171160095 /nfs/dbraw/zinc/16/00/95/171160095.db2.gz MAJUYBYWDDTLMO-UHFFFAOYSA-N -1 0 156.225 2.454 50 30 AEEARM [O-]/N=C(\Cl)c1ccccc1 15773500 171182123 /nfs/dbraw/zinc/18/21/23/171182123.db2.gz GYHKODORJRRYBU-CLFYSBASSA-N -1 0 155.584 2.061 50 30 AEEARM [O-]N=C(Cl)c1ccccc1 255003940 171187224 /nfs/dbraw/zinc/18/72/24/171187224.db2.gz GYHKODORJRRYBU-UHFFFAOYSA-N -1 0 155.584 2.061 50 30 AEEARM N#CC(=N[O-])c1ccc(Cl)cc1 261494952 171188405 /nfs/dbraw/zinc/18/84/05/171188405.db2.gz WZZDYEHGFZLNNB-UHFFFAOYSA-N -1 0 180.594 2.042 50 30 AEEARM C=CCCCCCC(=O)[O-] 43781616 171189339 /nfs/dbraw/zinc/18/93/39/171189339.db2.gz OZYYQTRHHXLTKX-UHFFFAOYSA-N -1 0 142.198 2.208 50 30 in-vitro AEEARM C=C[C@@H](C(=O)[O-])c1ccccc1 39643316 171189801 /nfs/dbraw/zinc/18/98/01/171189801.db2.gz ZSQWQTABLXAFEZ-SECBINFHSA-N -1 0 162.188 2.041 50 30 in-vitro AEEARM [O-]/N=C(\c1ccccc1)C(F)(F)F 101780329 171198523 /nfs/dbraw/zinc/19/85/23/171198523.db2.gz TUKWYJVGKNCDJJ-KPKJPENVSA-N -1 0 189.136 2.427 50 30 in-vitro AEEARM O=C([O-])C#Cc1cccc2ccccc12 229765 171206845 /nfs/dbraw/zinc/20/68/45/171206845.db2.gz AAFMEUUZRXLGAY-UHFFFAOYSA-N -1 0 196.205 2.276 50 30 in-vitro AEEARM C=C(C)[C@@H]1CC=C(C(=O)[O-])CC1 1532418 171206956 /nfs/dbraw/zinc/20/69/56/171206956.db2.gz CDSMSBUVCWHORP-MRVPVSSYSA-N -1 0 166.220 2.374 50 30 endogenous,world AEEARM [O-]/N=C(/Cl)c1ccc(F)cc1 100348494 190611633 /nfs/dbraw/zinc/61/16/33/190611633.db2.gz VDMJCVUEUHKGOY-JXMROGBWSA-N -1 0 173.574 2.200 50 30 in-vitro AEEARM [O-]N=C(Cl)c1cccc(F)c1 254822585 229137496 /nfs/dbraw/zinc/13/74/96/229137496.db2.gz CQEGJGFPGPNQNG-UHFFFAOYSA-N -1 0 173.574 2.200 50 30 AEEARM N#Cc1sc2ccccc2c1[O-] 1388037 342944657 /nfs/dbraw/zinc/94/46/57/342944657.db2.gz DOXMOBZBFOKSIQ-UHFFFAOYSA-N -1 0 175.212 2.479 50 30 AEEARM CCCCCCCCOCC(=O)[O-] 1566426 342947860 /nfs/dbraw/zinc/94/78/60/342947860.db2.gz HPSBYYHIHGQARI-UHFFFAOYSA-N -1 0 188.267 2.448 50 30 in-vitro AEEARM CCCCCCCC(=O)C(=O)[O-] 1580780 342948719 /nfs/dbraw/zinc/94/87/19/342948719.db2.gz SHDOPXQMNJDYDK-UHFFFAOYSA-N -1 0 172.224 2.001 50 30 in-vitro AEEARM CCCCCCCCS(=O)(=O)[O-] 1641127 342953766 /nfs/dbraw/zinc/95/37/66/342953766.db2.gz WLGDAKIJYPIYLR-UHFFFAOYSA-N -1 0 194.296 2.235 50 30 in-vitro AEEARM CCCCCCCC[C@H](O)C(=O)[O-] 1680405 342957518 /nfs/dbraw/zinc/95/75/18/342957518.db2.gz GHPVDCPCKSNJDR-VIFPVBQESA-N -1 0 188.267 2.183 50 30 in-vitro AEEARM C[C@H](C#N)c1cccc(C(=O)[O-])c1 2242689 342971431 /nfs/dbraw/zinc/97/14/31/342971431.db2.gz IRYIYPWRXROPSX-SSDOTTSWSA-N -1 0 175.187 2.012 50 30 in-vitro AEEARM C=CCCC(C)(C)C(=O)[O-] 2578827 342978431 /nfs/dbraw/zinc/97/84/31/342978431.db2.gz LUOVXOGESOTATJ-UHFFFAOYSA-N -1 0 142.198 2.063 50 30 AEEARM Cc1ccc(C([O-])=CC=O)cc1 100488441 343717548 /nfs/dbraw/zinc/71/75/48/343717548.db2.gz WQFHVSBZPSUVDD-VOTSOKGWSA-N -1 0 162.188 2.249 50 30 AEEARM [O-]/N=C(\Cl)c1ccccc1F 100641604 343719197 /nfs/dbraw/zinc/71/91/97/343719197.db2.gz RYFCDAXBGQWNIC-YFHOEESVSA-N -1 0 173.574 2.200 50 30 AEEARM [O-]/N=C(/Cl)c1cc(F)cc(F)c1 100935601 343721180 /nfs/dbraw/zinc/72/11/80/343721180.db2.gz JWWDYDQORXKMAP-YRNVUSSQSA-N -1 0 191.564 2.339 50 30 AEEARM Cc1ccc(C(Cl)=NO)cc1 252584790 344903598 /nfs/dbraw/zinc/90/35/98/344903598.db2.gz CWLYVEMDVAPUMV-UHFFFAOYSA-N -1 0 169.611 2.370 50 30 AEEARM [O-]N=Cc1nc2cc(Cl)ccc2o1 254442013 344936020 /nfs/dbraw/zinc/93/60/20/344936020.db2.gz WZEYFHXRDKABGA-UHFFFAOYSA-N -1 0 196.593 2.289 50 30 AEEARM C#Cc1ccc(C(=O)[O-])cc1Cl 307190538 345876591 /nfs/dbraw/zinc/87/65/91/345876591.db2.gz ZQRDNRXPYNBFQB-UHFFFAOYSA-N -1 0 180.590 2.020 50 30 AEEARM CCOc1cc(C#N)cc(Cl)c1[O-] 3338740 351318275 /nfs/dbraw/zinc/31/82/75/351318275.db2.gz BJQSBBHDXHABFK-UHFFFAOYSA-N -1 0 197.621 2.316 50 30 AEEARM [O-]N=C1CCCOc2c(F)cccc21 242543503 351828260 /nfs/dbraw/zinc/82/82/60/351828260.db2.gz KCPWZEORLYBERX-UHFFFAOYSA-N -1 0 195.193 2.177 50 30 AEEARM [O-]N=C(c1ccccc1)C(F)(F)F 242677149 351828790 /nfs/dbraw/zinc/82/87/90/351828790.db2.gz TUKWYJVGKNCDJJ-UHFFFAOYSA-N -1 0 189.136 2.427 50 30 AEEARM [O-]N=C(c1ccccc1)c1ccccn1 254696519 351847319 /nfs/dbraw/zinc/84/73/19/351847319.db2.gz RSJDEVMJZLLAHS-UHFFFAOYSA-N -1 0 198.225 2.308 50 30 AEEARM N#Cc1cc(Cl)c([O-])cc1F 257943806 351855392 /nfs/dbraw/zinc/85/53/92/351855392.db2.gz DRCQGCIMPNFWFJ-UHFFFAOYSA-N -1 0 171.558 2.056 50 30 AEEARM [O-]/N=C(/Cl)c1ccccc1 100009698 409441110 /nfs/dbraw/zinc/44/11/10/409441110.db2.gz GYHKODORJRRYBU-VQHVLOKHSA-N -1 0 155.584 2.061 50 30 in-vitro AEEARM O=CC=C([O-])c1ccccc1Cl 101838970 409448394 /nfs/dbraw/zinc/44/83/94/409448394.db2.gz MEWSEAIDMGTCLO-UHFFFAOYSA-N -1 0 182.606 2.112 50 30 AEEARM N#CC12CCCC(C(=O)[O-])(CC1)CC2 238682247 526438097 /nfs/dbraw/zinc/43/80/97/526438097.db2.gz VJRPFPJVCUHZGE-UHFFFAOYSA-N -1 0 193.246 2.325 50 30 AEEARM