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COc1cccc(C)c1/C=C/C(N)=O 20154490 168267484 /nfs/dbraw/zinc/26/74/84/168267484.db2.gz GPPIRNZCYWCPLB-VOTSOKGWSA-N 0 0 191.230 1.502 40 0 ADABRN COc1cccc(C)c1NN 85345037 168267915 /nfs/dbraw/zinc/26/79/15/168267915.db2.gz PBXWKQSQYBTKHT-UHFFFAOYSA-N 0 0 152.197 1.289 40 0 ADABRN COc1cccc(/C=C/CO)c1 34599162 168267993 /nfs/dbraw/zinc/26/79/93/168267993.db2.gz RPRVKNAZCFODRM-HWKANZROSA-N 0 0 164.204 1.701 40 0 ADABRN COc1cccc(Cl)c1CO 20435118 168268763 /nfs/dbraw/zinc/26/87/63/168268763.db2.gz GHQPIROAMKRZSZ-UHFFFAOYSA-N 0 0 172.611 1.841 40 0 in-vitro ADABRN COc1cccc(NC2=NCCO2)c1 1627483 168268955 /nfs/dbraw/zinc/26/89/55/168268955.db2.gz ZSVYQFMXYOXQTK-UHFFFAOYSA-N 0 0 192.218 1.493 40 0 ADABRN COc1cccc(C[C@@H](C)O)c1 40907571 168269077 /nfs/dbraw/zinc/26/90/77/168269077.db2.gz JNKFBLWILRREOG-MRVPVSSYSA-N 0 0 166.220 1.619 40 0 ADABRN COc1cccc(N2CCNC2=O)c1 408150 168269224 /nfs/dbraw/zinc/26/92/24/168269224.db2.gz FHOSRSXSSQXNOL-UHFFFAOYSA-N 0 0 192.218 1.225 40 0 ADABRN 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COc1cccc(NCCO)c1 20055832 168270928 /nfs/dbraw/zinc/27/09/28/168270928.db2.gz QOVGKNPMRTVWRM-UHFFFAOYSA-N 0 0 167.208 1.099 40 0 ADABRN COc1cccc([C@@H](C)O)c1F 75852753 168270954 /nfs/dbraw/zinc/27/09/54/168270954.db2.gz MBOGAWLPMHUCSK-ZCFIWIBFSA-N 0 0 170.183 1.888 40 0 ADABRN COc1cccc([C@@H](N)N=O)c1 96125949 168271010 /nfs/dbraw/zinc/27/10/10/168271010.db2.gz FJFWPSOZQMMONU-QMMMGPOBSA-N 0 0 166.180 1.419 40 0 ADABRN COc1cccc(OC)c1[C@H](C)NN 104571307 168271207 /nfs/dbraw/zinc/27/12/07/168271207.db2.gz BBYQMRHZPHDNEO-ZETCQYMHSA-N 0 0 196.250 1.228 40 0 ADABRN COc1cccc(OC)c1OC(C)=O 394918 168271427 /nfs/dbraw/zinc/27/14/27/168271427.db2.gz CIIHIFFNYMLOAV-UHFFFAOYSA-N 0 0 196.202 1.629 40 0 in-vitro ADABRN COc1cccc([C@@H](C)O)c1OC 39439125 168271506 /nfs/dbraw/zinc/27/15/06/168271506.db2.gz CFTDWZSHQBCEMC-SSDOTTSWSA-N 0 0 182.219 1.757 40 0 ADABRN COc1cccc([C@@H](C)NN)c1 19266080 168271530 /nfs/dbraw/zinc/27/15/30/168271530.db2.gz ZAWLNDFIVQCCQA-SSDOTTSWSA-N 0 0 166.224 1.220 40 0 ADABRN COc1cccc(O[C@H](C)CO)c1 41201990 168271571 /nfs/dbraw/zinc/27/15/71/168271571.db2.gz HJSHLVQXKPSXJU-MRVPVSSYSA-N 0 0 182.219 1.455 40 0 ADABRN COc1cccc(OCCO)c1 19786105 168271630 /nfs/dbraw/zinc/27/16/30/168271630.db2.gz YBPWQIZOHQGENF-UHFFFAOYSA-N 0 0 168.192 1.066 40 0 ADABRN COc1cccc([C@H](C)O)c1OC 39439123 168272293 /nfs/dbraw/zinc/27/22/93/168272293.db2.gz CFTDWZSHQBCEMC-ZETCQYMHSA-N 0 0 182.219 1.757 40 0 ADABRN COc1cccc([C@H](N)N=O)c1 96125950 168272373 /nfs/dbraw/zinc/27/23/73/168272373.db2.gz FJFWPSOZQMMONU-MRVPVSSYSA-N 0 0 166.180 1.419 40 0 ADABRN COc1cccc2[nH]c(=O)sc12 45237006 168272498 /nfs/dbraw/zinc/27/24/98/168272498.db2.gz LMVRQICYDNJFHH-UHFFFAOYSA-N 0 0 181.216 1.598 40 0 ADABRN COc1cccc([C@H](C)O)c1F 75852752 168272551 /nfs/dbraw/zinc/27/25/51/168272551.db2.gz MBOGAWLPMHUCSK-LURJTMIESA-N 0 0 170.183 1.888 40 0 ADABRN COc1cccc2[nH][nH]c(=O)c12 14985711 168272598 /nfs/dbraw/zinc/27/25/98/168272598.db2.gz BESHLNQIGLRLMG-UHFFFAOYSA-N 0 0 164.164 1.277 40 0 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ZAWLNDFIVQCCQA-ZETCQYMHSA-N 0 0 166.224 1.220 40 0 ADABRN COc1cccc2[nH]cc(CCO)c12 38266522 168273136 /nfs/dbraw/zinc/27/31/36/168273136.db2.gz CHPJFYGIWOKTHQ-UHFFFAOYSA-N 0 0 191.230 1.711 40 0 ADABRN COc1cccc([C@@H]2C[C@@H]2CO)c1 62720332 168273175 /nfs/dbraw/zinc/27/31/75/168273175.db2.gz XVVIUIRIUFPGAG-KOLCDFICSA-N 0 0 178.231 1.791 40 0 ADABRN COc1cccc2c1OCC(=O)C2 100387287 168273490 /nfs/dbraw/zinc/27/34/90/168273490.db2.gz UPCAUGYYLVVREO-UHFFFAOYSA-N 0 0 178.187 1.987 40 0 ADABRN COc1cccc2c1CCC[C@@H]2NN 104567925 168273492 /nfs/dbraw/zinc/27/34/92/168273492.db2.gz KCNSKPFSVNJNEX-JTQLQIEISA-N 0 0 192.262 1.536 40 0 ADABRN COc1cccc2c1C=NCC2 38582701 168273651 /nfs/dbraw/zinc/27/36/51/168273651.db2.gz WUBULMQIMWQJJF-UHFFFAOYSA-N 0 0 161.204 1.670 40 0 in-vitro ADABRN COc1cccc2c1CC(=O)C2 49588525 168273720 /nfs/dbraw/zinc/27/37/20/168273720.db2.gz JBDVYNOISPHDQI-UHFFFAOYSA-N 0 0 162.188 1.363 40 0 ADABRN COc1cccc2c1COCC2 2389229 168273726 /nfs/dbraw/zinc/27/37/26/168273726.db2.gz SMZUQGOIPDJJFD-UHFFFAOYSA-N 0 0 164.204 1.768 40 0 ADABRN COc1cccc2c1CCC(=O)N2 22006509 168273784 /nfs/dbraw/zinc/27/37/84/168273784.db2.gz IAAVILGMVWQJDL-UHFFFAOYSA-N 0 0 177.203 1.580 40 0 ADABRN COc1cccc2c1C(=O)OC2 14505674 168273863 /nfs/dbraw/zinc/27/38/63/168273863.db2.gz SQDGLTMPUVJBDH-UHFFFAOYSA-N 0 0 164.160 1.366 40 0 ADABRN COc1cccc2c(CCO)c[nH]c12 34590734 168273871 /nfs/dbraw/zinc/27/38/71/168273871.db2.gz POTDANHMWGOCJG-UHFFFAOYSA-N 0 0 191.230 1.711 40 0 ADABRN COc1cccc2c1NCCC2=O 71481805 168274058 /nfs/dbraw/zinc/27/40/58/168274058.db2.gz IJWZWYMJURKOBU-UHFFFAOYSA-N 0 0 177.203 1.694 40 0 ADABRN COc1cccc2c1COCC2=O 49588545 168274099 /nfs/dbraw/zinc/27/40/99/168274099.db2.gz CZZLWFXVPUIXFS-UHFFFAOYSA-N 0 0 178.187 1.408 40 0 ADABRN COc1cccc2c1NC(=O)CC2 39628213 168274138 /nfs/dbraw/zinc/27/41/38/168274138.db2.gz ILTWLOPILDYCKW-UHFFFAOYSA-N 0 0 177.203 1.580 40 0 ADABRN COc1cccc2c(CO)c[nH]c12 77011576 168274267 /nfs/dbraw/zinc/27/42/67/168274267.db2.gz 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0 174.203 1.947 40 0 ADABRN COc1ccccc1-c1cnc(N)o1 41204950 168275217 /nfs/dbraw/zinc/27/52/17/168275217.db2.gz LUOJJDYWPNHADY-UHFFFAOYSA-N 0 0 190.202 1.932 40 0 ADABRN COc1cccc2cc(N)c(=O)oc12 75580050 168275231 /nfs/dbraw/zinc/27/52/31/168275231.db2.gz UEDUBFYDRASSGE-UHFFFAOYSA-N 0 0 191.186 1.384 40 0 ADABRN COc1cccc2ccc(=NN)[nH]c12 41671393 168275411 /nfs/dbraw/zinc/27/54/11/168275411.db2.gz QWGLFHYZTRKNQS-UHFFFAOYSA-N 0 0 189.218 1.529 40 0 ADABRN COc1cccc2ncncc12 85210681 168275549 /nfs/dbraw/zinc/27/55/49/168275549.db2.gz ACCVTKJXKFSAAH-UHFFFAOYSA-N 0 0 160.176 1.638 40 0 ADABRN COc1cccc2ncnc(N)c12 91366442 168275652 /nfs/dbraw/zinc/27/56/52/168275652.db2.gz SHAGSAZEDSAORZ-UHFFFAOYSA-N 0 0 175.191 1.221 40 0 in-vitro ADABRN COc1cccc2ocnc12 89195207 168275923 /nfs/dbraw/zinc/27/59/23/168275923.db2.gz VHCOEXCZDAHYMW-UHFFFAOYSA-N 0 0 149.149 1.836 40 0 ADABRN COc1cccc2c1[C@](C)(O)C2 3848061 168275978 /nfs/dbraw/zinc/27/59/78/168275978.db2.gz FJTNDUJCXCXAIY-SNVBAGLBSA-N 0 0 164.204 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