smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1c(C)c2cc(C)ccc2nc1SCCC(=O)[O-] ZINC000002328494 180919684 /nfs/dbraw/zinc/91/96/84/180919684.db2.gz JGUNQOVFTIIZCX-UHFFFAOYSA-N -1 0 317.454 4.761 50 0 DJAARM CCCCCc1ccc([C@H](C)CC(=O)[O-])cc1Br ZINC000002546419 180933738 /nfs/dbraw/zinc/93/37/38/180933738.db2.gz STQOCSFZFMWSGL-LLVKDONJSA-N -1 0 313.235 4.760 50 0 DJAARM CC(C)(C)c1ccc2c(c1)O[P@](=O)([O-])C=C2c1ccccc1 ZINC000003647693 181043508 /nfs/dbraw/zinc/04/35/08/181043508.db2.gz PFRAHCGTJFNVCO-UHFFFAOYSA-N -1 0 314.321 4.951 50 0 DJAARM O=C([O-])c1ccc2nc(-c3ccc(C4CCCCC4)cc3)cn2c1 ZINC000004002957 181061213 /nfs/dbraw/zinc/06/12/13/181061213.db2.gz BMBWTCBOJUSNPD-UHFFFAOYSA-N -1 0 320.392 4.747 50 0 DJAARM C[C@@H]1CCc2nc([N-]c3nc4c(cccc4F)s3)sc2C1 ZINC000004137665 181077870 /nfs/dbraw/zinc/07/78/70/181077870.db2.gz TUFJCCSQIBOOBM-MRVPVSSYSA-N -1 0 319.430 4.760 50 0 DJAARM Fc1ccc2nc([N-]c3nc4ccccc4s3)sc2c1 ZINC000004137767 181077993 /nfs/dbraw/zinc/07/79/93/181077993.db2.gz KSNMSWWHRCEPTM-UHFFFAOYSA-N -1 0 301.371 4.789 50 0 DJAARM COc1ccc2nc([N-]c3nc(C(C)(C)C)cs3)sc2c1 ZINC000004137733 181078214 /nfs/dbraw/zinc/07/82/14/181078214.db2.gz BRKJIVPNWAMEOK-UHFFFAOYSA-N -1 0 319.455 4.803 50 0 DJAARM Cc1ccc(C)c(-c2cc(C(=O)[O-])c3cc(C)cc(C)c3n2)c1 ZINC000004651964 181132301 /nfs/dbraw/zinc/13/23/01/181132301.db2.gz BMNWQXZWCBFBSV-UHFFFAOYSA-N -1 0 305.377 4.834 50 0 DJAARM CCCc1ccc(Oc2c(C)oc3c(C)c([O-])ccc3c2=O)cc1 ZINC000005686290 181272134 /nfs/dbraw/zinc/27/21/34/181272134.db2.gz HPPCFVGBXTZGFN-UHFFFAOYSA-N -1 0 324.376 4.860 50 0 DJAARM Cc1oc2cc([O-])ccc2c(=O)c1Oc1ccc(C(C)C)cc1 ZINC000005955717 181300529 /nfs/dbraw/zinc/30/05/29/181300529.db2.gz ZQNAIPHLHQTYPP-UHFFFAOYSA-N -1 0 310.349 4.723 50 0 biogenic DJAARM Cc1ccc([C@@H]2C[C@@H]2c2n[n-]c(=S)n2-c2cccc(C)c2)cc1 ZINC000006267125 181324375 /nfs/dbraw/zinc/32/43/75/181324375.db2.gz VEORGKHHPILGTA-IRXDYDNUSA-N -1 0 321.449 4.818 50 0 DJAARM Cc1cccc2c(C(=O)[O-])cc(-c3ccccc3OC(C)C)nc12 ZINC000006318524 181329915 /nfs/dbraw/zinc/32/99/15/181329915.db2.gz JAILAWFRZPFHAT-UHFFFAOYSA-N -1 0 321.376 4.696 50 0 DJAARM CC(C)Cn1c(=O)c2c(-c3cccs3)csc2[n-]c1=S ZINC000006419584 181339759 /nfs/dbraw/zinc/33/97/59/181339759.db2.gz PJLRNEFHMANKDH-UHFFFAOYSA-N -1 0 322.480 4.505 50 0 DJAARM Cc1ccccc1-n1c(=S)[n-]nc1[C@@H]1C[C@@H]1c1ccccc1 ZINC000016038779 182030320 /nfs/dbraw/zinc/03/03/20/182030320.db2.gz BALZDSMVKZGXHP-HUUCEWRRSA-N -1 0 307.422 4.509 50 0 DJAARM O=C([O-])c1cccc(-c2cccc(OCc3ccccc3)c2)c1 ZINC000016946859 182064968 /nfs/dbraw/zinc/06/49/68/182064968.db2.gz JXSNFJQKKLOTRI-UHFFFAOYSA-N -1 0 304.345 4.631 50 0 DJAARM Cc1cccc(Nc2c(C(=O)[O-])cnc3ccc(Cl)cc32)c1 ZINC000019793869 182150307 /nfs/dbraw/zinc/15/03/07/182150307.db2.gz CENAWCNFYBAJPC-UHFFFAOYSA-N -1 0 312.756 4.638 50 0 DJAARM O=C([O-])CC[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000022008916 182303489 /nfs/dbraw/zinc/30/34/89/182303489.db2.gz ZBLZQVJTLMFDCG-ZDUSSCGKSA-N -1 0 309.192 4.990 50 0 DJAARM Cc1ccc(-c2cc(C(=O)[O-])cc(-c3ccc(C)cc3)n2)cc1 ZINC000328579166 534182968 /nfs/dbraw/zinc/18/29/68/534182968.db2.gz XLAPFZONUWXNDO-UHFFFAOYSA-N -1 0 303.361 4.731 50 0 DJAARM Cc1c2ccc([O-])cc2oc(=O)c1-c1ccc(Cl)cc1Cl ZINC000000057997 563212237 /nfs/dbraw/zinc/21/22/37/563212237.db2.gz CYVRVLQZKWRLMB-UHFFFAOYSA-N -1 0 321.159 4.781 50 0 DJAARM Cc1ccc(C)c(-c2nc3ccc(C)cc3c(C(=O)[O-])c2C)c1 ZINC000000373404 563246474 /nfs/dbraw/zinc/24/64/74/563246474.db2.gz GKBNBSYYYRWMSA-UHFFFAOYSA-N -1 0 305.377 4.834 50 0 DJAARM O=C([O-])c1cc(-c2ccc(Cl)s2)nc2c(Cl)cccc12 ZINC000002526093 563307743 /nfs/dbraw/zinc/30/77/43/563307743.db2.gz IVDUXZMSPIJFDB-UHFFFAOYSA-N -1 0 324.188 4.968 50 0 DJAARM CCc1ccc(-c2cc(C(=O)[O-])c3cc(CC)ccc3n2)s1 ZINC000002525931 563307759 /nfs/dbraw/zinc/30/77/59/563307759.db2.gz GEXMGOSMBLWCRX-UHFFFAOYSA-N -1 0 311.406 4.786 50 0 DJAARM CC(C)COc1ccc(-c2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000002576187 563309634 /nfs/dbraw/zinc/30/96/34/563309634.db2.gz HIOOLUKXWVAGRU-UHFFFAOYSA-N -1 0 321.376 4.635 50 0 DJAARM Cc1ccc2nc(-c3ccc(Cl)s3)cc(C(=O)[O-])c2c1 ZINC000002785222 563313068 /nfs/dbraw/zinc/31/30/68/563313068.db2.gz TTZPXRKMYUVDOO-UHFFFAOYSA-N -1 0 303.770 4.623 50 0 DJAARM S=c1[n-]nc(CN2c3ccccc3Sc3ccccc32)o1 ZINC000008382919 563346345 /nfs/dbraw/zinc/34/63/45/563346345.db2.gz PAJDJPDZQOGXII-UHFFFAOYSA-N -1 0 313.407 4.535 50 0 DJAARM Cc1oc2ccc(OCc3cccc(Cl)c3)cc2c1C(=O)[O-] ZINC000000083686 563524984 /nfs/dbraw/zinc/52/49/84/563524984.db2.gz WCQJAKZDFDDZIG-UHFFFAOYSA-N -1 0 316.740 4.672 50 0 DJAARM CSc1ccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)cc1 ZINC000005603043 563624989 /nfs/dbraw/zinc/62/49/89/563624989.db2.gz WIFNPQAGNHAMDL-UHFFFAOYSA-N -1 0 309.390 4.630 50 0 DJAARM [O-]c1c(Cl)cc(Cl)c(Cl)c1-c1nc2ccccc2[nH]1 ZINC000000404590 563630457 /nfs/dbraw/zinc/63/04/57/563630457.db2.gz ZNVNXYUDFRYVSK-UHFFFAOYSA-N -1 0 313.571 4.896 50 0 DJAARM O=C([O-])c1cc2ccccc2nc1/C=C\c1ccccc1Cl ZINC000101414678 563656015 /nfs/dbraw/zinc/65/60/15/563656015.db2.gz PURHFVNFMSOIJH-KTKRTIGZSA-N -1 0 309.752 4.757 50 0 DJAARM CC(C)CC[C@@H](Cc1n[n-]c(=S)o1)c1ccc(Cl)cc1 ZINC000012391184 563769509 /nfs/dbraw/zinc/76/95/09/563769509.db2.gz UMTHDEKCDPDEAS-LBPRGKRZSA-N -1 0 310.850 4.774 50 0 DJAARM O=C([O-])c1ccccc1SCc1cccc(C(F)(F)F)c1 ZINC000000138291 568421652 /nfs/dbraw/zinc/42/16/52/568421652.db2.gz BLDWQNRWDKIRBO-UHFFFAOYSA-N -1 0 312.312 4.696 50 0 DJAARM O=C([O-])c1cc(-c2ccccc2OCc2ccccc2)cs1 ZINC000095495506 185374195 /nfs/dbraw/zinc/37/41/95/185374195.db2.gz DZRBFOYYCGECEC-UHFFFAOYSA-N -1 0 310.374 4.692 50 0 DJAARM Cc1cc2nc(/C=C\c3ccc(C(=O)[O-])cc3)sc2cc1C ZINC000096767214 185386990 /nfs/dbraw/zinc/38/69/90/185386990.db2.gz MDFLTIFMIVAIDN-YVMONPNESA-N -1 0 309.390 4.782 50 0 DJAARM CCOc1ccccc1/C=C\c1cc(C(=O)[O-])c2ccccc2n1 ZINC000096791995 185388393 /nfs/dbraw/zinc/38/83/93/185388393.db2.gz HSSKNEVBSSEPFM-QXMHVHEDSA-N -1 0 319.360 4.502 50 0 DJAARM Cc1c(Cl)ccc2c1nc(-c1ccccc1)c(C)c2C(=O)[O-] ZINC000002526095 180931971 /nfs/dbraw/zinc/93/19/71/180931971.db2.gz ASDAJYBCQKUNCE-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM CCc1ccc(-c2cc(C(=O)[O-])c3cc(Cl)ccc3n2)cc1 ZINC000003757120 181045143 /nfs/dbraw/zinc/04/51/43/181045143.db2.gz XIDXIZSQZHZIAH-UHFFFAOYSA-N -1 0 311.768 4.816 50 0 DJAARM O=C1c2cccc3cccc(c32)C([O-])=C1c1ccc2ccccc2n1 ZINC000003832890 181048029 /nfs/dbraw/zinc/04/80/29/181048029.db2.gz FPHUOXSJKQAXMR-UHFFFAOYSA-N -1 0 323.351 4.551 50 0 DJAARM CCCCCc1ccc([C@@H](C)CC(=O)[O-])cc1Br ZINC000004529061 181120451 /nfs/dbraw/zinc/12/04/51/181120451.db2.gz STQOCSFZFMWSGL-NSHDSACASA-N -1 0 313.235 4.760 50 0 DJAARM C[C@H](C(=O)[O-])C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004533104 181120808 /nfs/dbraw/zinc/12/08/08/181120808.db2.gz ZJJKWLHTPZFUDG-QGZVFWFLSA-N -1 0 316.400 4.742 50 0 DJAARM S=c1[n-]nc(Cc2cccs2)n1-c1cccc2ccccc21 ZINC000004575492 181125929 /nfs/dbraw/zinc/12/59/29/181125929.db2.gz CIAWZFRNTQMRGJ-UHFFFAOYSA-N -1 0 323.446 4.735 50 0 DJAARM Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)[O-])c2c1 ZINC000004994645 181187333 /nfs/dbraw/zinc/18/73/33/181187333.db2.gz CQQUWUNWQPWYKK-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM CCCCc1c(C)nc2c(Cl)cccc2c1SCC(=O)[O-] ZINC000006138465 181315792 /nfs/dbraw/zinc/31/57/92/181315792.db2.gz BTYTVSLGBTYTQA-UHFFFAOYSA-N -1 0 323.845 4.716 50 0 DJAARM CCc1cc2c(cc1[O-])occ(Oc1ccc(C(C)C)cc1)c2=O ZINC000006519576 181348860 /nfs/dbraw/zinc/34/88/60/181348860.db2.gz XGDADQYEKKMIBG-UHFFFAOYSA-N -1 0 324.376 4.977 50 0 DJAARM Cc1ccc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(=O)[O-])c2c1 ZINC000019841870 182156057 /nfs/dbraw/zinc/15/60/57/182156057.db2.gz NDZJPFUIKBRVNM-UHFFFAOYSA-N -1 0 321.420 4.709 50 0 DJAARM O=C([O-])c1ccc(/C=C/c2ccc3ccc(Cl)cc3n2)cc1 ZINC000023055081 182346234 /nfs/dbraw/zinc/34/62/34/182346234.db2.gz ZTSTVMOTJRYWDF-YCRREMRBSA-N -1 0 309.752 4.757 50 0 DJAARM Cc1nc(Oc2ccc(C3CCCCC3)cc2)sc1C(=O)[O-] ZINC000040162821 183042742 /nfs/dbraw/zinc/04/27/42/183042742.db2.gz AVXWFFNPPILBTA-UHFFFAOYSA-N -1 0 317.410 4.990 50 0 DJAARM O=C([O-])c1cc(OCc2ccccc2Cl)cc2ccccc21 ZINC000040449703 183068313 /nfs/dbraw/zinc/06/83/13/183068313.db2.gz JWNLPBXNXAIHAX-UHFFFAOYSA-N -1 0 312.752 4.770 50 0 DJAARM O=C([O-])c1ccc(-c2cccc(OCc3ccccc3)c2)c(F)c1 ZINC000065355193 184328047 /nfs/dbraw/zinc/32/80/47/184328047.db2.gz MLUFTTSUDFBEAM-UHFFFAOYSA-N -1 0 322.335 4.770 50 0 DJAARM [O-]c1c(Cl)cc(Cl)cc1-c1ccnn1-c1ccccc1 ZINC000002574009 563309922 /nfs/dbraw/zinc/30/99/22/563309922.db2.gz YYVVIVSCGKUPSY-UHFFFAOYSA-N -1 0 305.164 4.552 50 0 DJAARM CCCOc1cccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)c1 ZINC000002738177 563311878 /nfs/dbraw/zinc/31/18/78/563311878.db2.gz HYXKOZZZNUZYOE-UHFFFAOYSA-N -1 0 321.376 4.697 50 0 DJAARM Cc1cccc2c(C(=O)[O-])cc(-c3ccc(Cl)s3)nc12 ZINC000002755276 563312419 /nfs/dbraw/zinc/31/24/19/563312419.db2.gz BPTQIPPZBBTIKY-UHFFFAOYSA-N -1 0 303.770 4.623 50 0 DJAARM O=c1c2c(C3CC3)csc2[n-]c(=S)n1C1CCCCC1 ZINC000006909119 563335301 /nfs/dbraw/zinc/33/53/01/563335301.db2.gz BOZNRTRAQAXTNA-UHFFFAOYSA-N -1 0 306.456 4.503 50 0 DJAARM Cc1nc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)[O-] ZINC000011803304 563359269 /nfs/dbraw/zinc/35/92/69/563359269.db2.gz NLZGBHXVPVIGFF-UHFFFAOYSA-N -1 0 311.362 4.609 50 0 DJAARM O=C([O-])CCc1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000011889780 563359699 /nfs/dbraw/zinc/35/96/99/563359699.db2.gz FMPYGTZFTZZLBV-UHFFFAOYSA-N -1 0 311.164 4.803 50 0 DJAARM CCCCN(CCCC)c1cc(C)nc(-c2ccccc2[O-])n1 ZINC000100791450 563601894 /nfs/dbraw/zinc/60/18/94/563601894.db2.gz VCYWCPQVFKSMRU-UHFFFAOYSA-N -1 0 313.445 4.564 50 0 DJAARM Cc1ccc(C(=O)Nc2cc(Cl)c([O-])c(Cl)c2)cc1C ZINC000000614015 563631826 /nfs/dbraw/zinc/63/18/26/563631826.db2.gz ZYWDLKALGMSUTQ-UHFFFAOYSA-N -1 0 310.180 4.568 50 0 DJAARM O=C([O-])Cc1cc(Cl)cc(Cl)c1Sc1ccccc1 ZINC000000346347 563700353 /nfs/dbraw/zinc/70/03/53/563700353.db2.gz VIKAMDVXCZDTDA-UHFFFAOYSA-N -1 0 313.205 4.772 50 0 DJAARM [O-]c1c(Cl)cc(Cl)c2ccc(/C=C/c3cccnc3)nc12 ZINC000007586896 563914128 /nfs/dbraw/zinc/91/41/28/563914128.db2.gz KFLKUFYTHXBLBA-ONEGZZNKSA-N -1 0 317.175 4.813 50 0 DJAARM Cc1cccc(/C=C\c2nc(-c3cc(C(=O)[O-])co3)cs2)c1 ZINC000096402180 563936626 /nfs/dbraw/zinc/93/66/26/563936626.db2.gz BNTHVZLMAHJHIZ-WAYWQWQTSA-N -1 0 311.362 4.580 50 0 DJAARM C[C@@H]1CCC[C@@H](n2c(=O)c3cc(Cl)ccc3[n-]c2=S)[C@@H]1C ZINC000003912021 563944593 /nfs/dbraw/zinc/94/45/93/563944593.db2.gz UZAJGLDQDXMKTL-GPCCPHFNSA-N -1 0 322.861 4.710 50 0 DJAARM Cc1ccc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc1 ZINC000071800796 563958819 /nfs/dbraw/zinc/95/88/19/563958819.db2.gz RIRLPRHYONYCHM-UVTDQMKNSA-N -1 0 309.390 4.620 50 0 DJAARM Cc1cccc(OCc2ccccc2)c1-c1cccc(C(=O)[O-])c1 ZINC000095495520 185374174 /nfs/dbraw/zinc/37/41/74/185374174.db2.gz FAGKSKKDYFQVFJ-UHFFFAOYSA-N -1 0 318.372 4.939 50 0 DJAARM [O-]c1c(Cl)cc(Cl)c2ccc(/C=C\c3cccnc3)nc12 ZINC000096766410 185386679 /nfs/dbraw/zinc/38/66/79/185386679.db2.gz KFLKUFYTHXBLBA-ARJAWSKDSA-N -1 0 317.175 4.813 50 0 DJAARM Cc1c(-c2ccc(OC(C)C)cc2)nc2ccccc2c1C(=O)[O-] ZINC000000999732 180839823 /nfs/dbraw/zinc/83/98/23/180839823.db2.gz BMNPPRXOOSHUEA-UHFFFAOYSA-N -1 0 321.376 4.696 50 0 DJAARM CCCCc1c(C)nc2c(C)cccc2c1SCCC(=O)[O-] ZINC000001760221 180895059 /nfs/dbraw/zinc/89/50/59/180895059.db2.gz RKMOAUFWLOVJRP-UHFFFAOYSA-N -1 0 317.454 4.761 50 0 DJAARM Cc1ccc(-c2cc(C(=O)[O-])c3cc(Cl)ccc3n2)s1 ZINC000002784870 180956974 /nfs/dbraw/zinc/95/69/74/180956974.db2.gz CSVMOPKLTKZFJT-UHFFFAOYSA-N -1 0 303.770 4.623 50 0 DJAARM Cc1ccc2c(C(=O)[O-])cc(-c3ccc(Cl)s3)nc2c1C ZINC000003756357 181045128 /nfs/dbraw/zinc/04/51/28/181045128.db2.gz UPAXFLHVFBTFSP-UHFFFAOYSA-N -1 0 317.797 4.932 50 0 DJAARM CCOc1cccc(-c2cc(C(=O)[O-])c3ccc(C)c(C)c3n2)c1 ZINC000003756360 181045363 /nfs/dbraw/zinc/04/53/63/181045363.db2.gz WWMMBNQMQRCFKF-UHFFFAOYSA-N -1 0 321.376 4.616 50 0 DJAARM C[C@H]1CCc2nc([N-]c3nc4c(cccc4F)s3)sc2C1 ZINC000004137666 181078020 /nfs/dbraw/zinc/07/80/20/181078020.db2.gz TUFJCCSQIBOOBM-QMMMGPOBSA-N -1 0 319.430 4.760 50 0 DJAARM CC(C)(C)c1ccc2c(ccc(C(C)(C)C)c2S(=O)(=O)[O-])c1 ZINC000004214320 181085419 /nfs/dbraw/zinc/08/54/19/181085419.db2.gz WBEBQCINXJDZCX-UHFFFAOYSA-N -1 0 320.454 4.682 50 0 in-man DJAARM O=C([O-])c1cc(-c2ccc3ccccc3c2)nc2ccc(F)cc21 ZINC000004722808 181142169 /nfs/dbraw/zinc/14/21/69/181142169.db2.gz CJTYNZYMWBXUBF-UHFFFAOYSA-N -1 0 317.319 4.892 50 0 DJAARM CCc1cccc(NC(=O)c2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000005938507 181298436 /nfs/dbraw/zinc/29/84/36/181298436.db2.gz LGXJFOJAJJDPCC-UHFFFAOYSA-N -1 0 310.180 4.514 50 0 DJAARM Cc1ccc([C@H]2C[C@@H]2c2n[n-]c(=S)n2-c2cccc(C)c2)cc1 ZINC000006267158 181324240 /nfs/dbraw/zinc/32/42/40/181324240.db2.gz VEORGKHHPILGTA-SJORKVTESA-N -1 0 321.449 4.818 50 0 DJAARM Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)[O-])c2C)cc1 ZINC000006277305 181325608 /nfs/dbraw/zinc/32/56/08/181325608.db2.gz SYXLGXCGLDAXDV-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Cc1cccc2c(C(=O)[O-])cc(-c3cccc(OC(C)C)c3)nc12 ZINC000006318518 181329955 /nfs/dbraw/zinc/32/99/55/181329955.db2.gz UUSUGMKCRRWQEC-UHFFFAOYSA-N -1 0 321.376 4.696 50 0 DJAARM Cc1ccc([C@@H]2C[C@H]2c2n[n-]c(=S)n2-c2ccc(C)cc2)cc1 ZINC000006533831 181350974 /nfs/dbraw/zinc/35/09/74/181350974.db2.gz BVCWUQWZSDUUFD-DLBZAZTESA-N -1 0 321.449 4.818 50 0 DJAARM O=C([O-])c1cc(F)ccc1Sc1ccc(Cl)c(Cl)c1 ZINC000006557302 181354017 /nfs/dbraw/zinc/35/40/17/181354017.db2.gz FARCVLAVXHVIDA-UHFFFAOYSA-N -1 0 317.168 4.982 50 0 DJAARM Cc1cc(CSc2ccccc2C(=O)[O-])nc2ccccc12 ZINC000015453930 182002995 /nfs/dbraw/zinc/00/29/95/182002995.db2.gz WIJSKOWQSUCDFR-UHFFFAOYSA-N -1 0 309.390 4.534 50 0 DJAARM O=C([O-])c1cc(Nc2cccc3ccccc32)nc2ccccc21 ZINC000021715209 182284807 /nfs/dbraw/zinc/28/48/07/182284807.db2.gz OONVLERVEGODDP-UHFFFAOYSA-N -1 0 314.344 4.830 50 0 DJAARM O=C([O-])c1ccccc1Oc1ccc(Oc2ccccc2)cc1 ZINC000000336309 563242149 /nfs/dbraw/zinc/24/21/49/563242149.db2.gz GFPBQFJXNMDZEP-UHFFFAOYSA-N -1 0 306.317 4.969 50 0 DJAARM CCCOc1ccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)cc1 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O=C([O-])c1cc(-c2ccc(Cl)s2)nc2cccc(Cl)c21 ZINC000109967538 563486681 /nfs/dbraw/zinc/48/66/81/563486681.db2.gz AYPWZAQBNMRZLH-UHFFFAOYSA-N -1 0 324.188 4.968 50 0 DJAARM CC(C)c1occ(-c2cccc(Br)c2)c1C(=O)[O-] ZINC000725245386 563526159 /nfs/dbraw/zinc/52/61/59/563526159.db2.gz CTJBIMUOUMUNCU-UHFFFAOYSA-N -1 0 309.159 4.531 50 0 DJAARM CC(C)c1ccc(Nc2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000000257763 563582950 /nfs/dbraw/zinc/58/29/50/563582950.db2.gz ZZHPUACZAHEFQE-UHFFFAOYSA-N -1 0 306.365 4.800 50 0 DJAARM O=C([O-])c1ccc(OCc2cccc3ccccc32)c(Cl)c1 ZINC000007604034 563822364 /nfs/dbraw/zinc/82/23/64/563822364.db2.gz IULAEQDESDAJPA-UHFFFAOYSA-N -1 0 312.752 4.770 50 0 DJAARM C[Si](C)(C)[C@@]1(C(=O)[O-])CC1(c1ccccc1)c1ccccc1 ZINC000169828932 563908938 /nfs/dbraw/zinc/90/89/38/563908938.db2.gz UEENELCHMNTNQW-LJQANCHMSA-N -1 0 310.469 4.540 50 0 DJAARM CCCCn1c(C)c(C(=O)[O-])c2cc(OC)c3ccccc3c21 ZINC000002286533 563924912 /nfs/dbraw/zinc/92/49/12/563924912.db2.gz BYQJJAUVUMJHBT-UHFFFAOYSA-N -1 0 311.381 4.610 50 0 DJAARM Cc1ccc(/C=C\c2cc(C(=O)[O-])c3ccccc3n2)c(C)c1 ZINC000096792000 185388503 /nfs/dbraw/zinc/38/85/03/185388503.db2.gz FHMCEVVHURVGLJ-KTKRTIGZSA-N -1 0 303.361 4.720 50 0 DJAARM C[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccco2)C1 ZINC000005506563 181251342 /nfs/dbraw/zinc/25/13/42/181251342.db2.gz WDNKRKFOOOXQKH-KLDSGFLGSA-N -1 0 319.360 4.649 50 0 DJAARM CCc1cc2c(=O)c(Oc3ccc(Cl)cc3)coc2cc1[O-] ZINC000006519577 181348884 /nfs/dbraw/zinc/34/88/84/181348884.db2.gz YQKKVJJOWVYAEA-UHFFFAOYSA-N -1 0 316.740 4.507 50 0 DJAARM COc1ccc2c(-c3ccc(C)cc3)cc(C(=O)[O-])cc2c1OC ZINC000008550605 181563058 /nfs/dbraw/zinc/56/30/58/181563058.db2.gz LUNDHUJSEKPAOG-UHFFFAOYSA-N -1 0 322.360 4.531 50 0 DJAARM Cc1ccc(SCc2nc3ccccc3cc2C(=O)[O-])cc1 ZINC000019909777 182163595 /nfs/dbraw/zinc/16/35/95/182163595.db2.gz TYMHTWBVTSQCDG-UHFFFAOYSA-N -1 0 309.390 4.534 50 0 DJAARM Cc1oc2c(C)c([O-])ccc2c(=O)c1Oc1ccccc1Cl ZINC000020283241 182203477 /nfs/dbraw/zinc/20/34/77/182203477.db2.gz CKXCEVDUXAGLNL-UHFFFAOYSA-N -1 0 316.740 4.561 50 0 DJAARM CCc1ccc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc1 ZINC000033769779 182721940 /nfs/dbraw/zinc/72/19/40/182721940.db2.gz DWZGIFLQIXBUNU-PTNGSMBKSA-N -1 0 323.417 4.874 50 0 DJAARM O=C([O-])c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1 ZINC000065350351 184326475 /nfs/dbraw/zinc/32/64/75/184326475.db2.gz RBRCLVVUOBMDBO-UHFFFAOYSA-N -1 0 300.663 4.724 50 0 DJAARM O=C([O-])/C=C/c1ccccc1Oc1ccc(Cl)cc1Cl ZINC000000167669 563226353 /nfs/dbraw/zinc/22/63/53/563226353.db2.gz WJSWWRWWSHTCGS-VMPITWQZSA-N -1 0 309.148 4.884 50 0 DJAARM O=C(Nc1ccc2[n-]c(=S)sc2c1)c1ccc(Cl)cc1 ZINC000000408029 563252162 /nfs/dbraw/zinc/25/21/62/563252162.db2.gz VWORXBFBILOKMZ-UHFFFAOYSA-N -1 0 320.826 4.865 50 0 DJAARM CCCCc1ccc(-c2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000002108448 563300220 /nfs/dbraw/zinc/30/02/20/563300220.db2.gz YQHYGMJUUVXDQY-UHFFFAOYSA-N -1 0 305.377 4.943 50 0 DJAARM CCc1ccc2nc(-c3ccc(Cl)s3)cc(C(=O)[O-])c2c1 ZINC000002525932 563307951 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ZINC000100813723 563603046 /nfs/dbraw/zinc/60/30/46/563603046.db2.gz SSNVHYPNFKCUOX-UHFFFAOYSA-N -1 0 324.763 4.655 50 0 DJAARM O=C([O-])c1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1 ZINC000012819234 563653963 /nfs/dbraw/zinc/65/39/63/563653963.db2.gz FEIRGNKTKOHUPF-FPYGCLRLSA-N -1 0 315.781 4.818 50 0 DJAARM CC[C@H](C)c1ccccc1[N-]S(=O)(=O)c1ccccc1Cl ZINC000006415788 563872700 /nfs/dbraw/zinc/87/27/00/563872700.db2.gz HQEBTZHHWVGIEW-LBPRGKRZSA-N -1 0 323.845 4.654 50 0 DJAARM CC(C)[C@@H]1CC[C@@H](C)C(=C([O-])c2cccc3ccccc32)C1=O ZINC000252427961 563883972 /nfs/dbraw/zinc/88/39/72/563883972.db2.gz LUSSAOZZNOQDCA-ALKREAHSSA-N -1 0 308.421 4.910 50 0 DJAARM Cc1ccoc1C(=O)Nc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000156567785 563896251 /nfs/dbraw/zinc/89/62/51/563896251.db2.gz GLLOQRDUOWOQJK-UHFFFAOYSA-N -1 0 320.559 4.506 50 0 DJAARM C[Si](C)(C)[C@]1(C(=O)[O-])CC1(c1ccccc1)c1ccccc1 ZINC000169828931 563908936 /nfs/dbraw/zinc/90/89/36/563908936.db2.gz UEENELCHMNTNQW-IBGZPJMESA-N -1 0 310.469 4.540 50 0 DJAARM 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312.756 4.638 50 0 DJAARM Cc1nc(=O)c2sc(-c3ccc(-c4ccccc4)cc3)cc2[n-]1 ZINC000075120272 563860378 /nfs/dbraw/zinc/86/03/78/563860378.db2.gz WGDOEPIMXDGWIJ-UHFFFAOYSA-N -1 0 318.401 4.627 50 0 DJAARM O=C([O-])c1ccc([C@@H]2CC2(c2ccccc2)c2ccccc2)cc1 ZINC000002227518 563920250 /nfs/dbraw/zinc/92/02/50/563920250.db2.gz CEJKNANVEGTUHY-FQEVSTJZSA-N -1 0 314.384 4.858 50 0 DJAARM CCCCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-] ZINC000002276673 563921184 /nfs/dbraw/zinc/92/11/84/563921184.db2.gz DLKXKXUXOVYVPK-UHFFFAOYSA-N -1 0 317.410 4.632 50 0 DJAARM CCCCc1ccc(-c2ccc(Br)cc2[O-])nc1 ZINC000013121829 563929216 /nfs/dbraw/zinc/92/92/16/563929216.db2.gz LNEIJHADQFDCAH-UHFFFAOYSA-N -1 0 306.203 4.559 50 0 DJAARM C[C@@H]1CCC[C@H](n2c(=O)c3cc(Cl)ccc3[n-]c2=S)[C@@H]1C ZINC000003912020 563944539 /nfs/dbraw/zinc/94/45/39/563944539.db2.gz UZAJGLDQDXMKTL-RULNRJAQSA-N -1 0 322.861 4.710 50 0 DJAARM CCCc1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1 ZINC000000373357 180769988 /nfs/dbraw/zinc/76/99/88/180769988.db2.gz 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O=C([O-])c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1 ZINC000001799251 563296617 /nfs/dbraw/zinc/29/66/17/563296617.db2.gz DURCDAJLTJWPKW-UHFFFAOYSA-N -1 0 322.251 4.609 50 0 DJAARM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1 ZINC000100301688 563350375 /nfs/dbraw/zinc/35/03/75/563350375.db2.gz HCUBXMFYIKLIRK-UHFFFAOYSA-N -1 0 316.813 4.691 50 0 DJAARM O=C([O-])/C=C/c1cc(Cl)ccc1OCc1ccccc1Cl ZINC000011945267 563360685 /nfs/dbraw/zinc/36/06/85/563360685.db2.gz HPZBXGHAOLWSQK-VMPITWQZSA-N -1 0 323.175 4.670 50 0 DJAARM O=C([O-])/C=C/c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000012394667 563368262 /nfs/dbraw/zinc/36/82/62/563368262.db2.gz KKRIHXOQXBHDIE-VOTSOKGWSA-N -1 0 323.175 4.670 50 0 DJAARM O=C([O-])c1c(-c2ccc(C(F)(F)F)cc2)coc1C1CCC1 ZINC000725246648 563526178 /nfs/dbraw/zinc/52/61/78/563526178.db2.gz RPWHSFPZWXEJIQ-UHFFFAOYSA-N -1 0 310.271 4.931 50 0 DJAARM Cc1ccc(-c2csc(Nc3cccc(C(=O)[O-])c3)n2)c(C)c1 ZINC000000271651 563584150 /nfs/dbraw/zinc/58/41/50/563584150.db2.gz GLCBXIJDQWIROR-UHFFFAOYSA-N -1 0 324.405 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ONKRUAQFUNKYAX-UHFFFAOYSA-N -1 0 316.662 4.849 50 0 DJAARM Cc1ccc(-c2nc3c(Cl)cccc3c(C(=O)[O-])c2C)cc1 ZINC000002526096 180932192 /nfs/dbraw/zinc/93/21/92/180932192.db2.gz SSJIZEXSHJAZDD-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Cc1ccc(C)c2c(C(=O)[O-])cc(-c3ccc(Cl)s3)nc12 ZINC000003756526 181045038 /nfs/dbraw/zinc/04/50/38/181045038.db2.gz DPUFZNWNTNDUJM-UHFFFAOYSA-N -1 0 317.797 4.932 50 0 DJAARM CCOc1ccccc1-c1cc(C(=O)[O-])c2cc(C)cc(C)c2n1 ZINC000003756468 181045547 /nfs/dbraw/zinc/04/55/47/181045547.db2.gz WWWCLZQDGXPHPI-UHFFFAOYSA-N -1 0 321.376 4.616 50 0 DJAARM CC(C)c1cc2c(cc1O)[C@@]1(C(=O)[O-])CCCC(C)(C)[C@@H]1CC2 ZINC000004097932 181072570 /nfs/dbraw/zinc/07/25/70/181072570.db2.gz ATHWSPHADLLZSS-PXNSSMCTSA-N -1 0 316.441 4.611 50 0 biogenic,in-vitro DJAARM C[C@@H]1CCc2nc([N-]c3nc4ccc(F)cc4s3)sc2C1 ZINC000004137769 181078150 /nfs/dbraw/zinc/07/81/50/181078150.db2.gz KXUWJTMFKMZDQW-MRVPVSSYSA-N -1 0 319.430 4.760 50 0 DJAARM Cc1cc(C)c2nc(-c3ccc(Cl)s3)cc(C(=O)[O-])c2c1 ZINC000004651988 181132324 /nfs/dbraw/zinc/13/23/24/181132324.db2.gz VCRUVIPNULWFKA-UHFFFAOYSA-N -1 0 317.797 4.932 50 0 DJAARM O=C([O-])c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000004707844 181140220 /nfs/dbraw/zinc/14/02/20/181140220.db2.gz GHYGMTMWCWIMPU-UHFFFAOYSA-N -1 0 320.175 4.695 50 0 DJAARM Cc1ccsc1/C=C(\CC(=O)[O-])c1nc2ccccc2s1 ZINC000004948476 181178152 /nfs/dbraw/zinc/17/81/52/181178152.db2.gz USLXJADARLGILO-DHZHZOJOSA-N -1 0 315.419 4.682 50 0 DJAARM O=C([O-])c1cc(C(F)(F)F)ccc1Sc1cccc(F)c1 ZINC000006092531 181312124 /nfs/dbraw/zinc/31/21/24/181312124.db2.gz JADNZDIOGGBXLP-UHFFFAOYSA-N -1 0 316.275 4.694 50 0 DJAARM CCc1cc2c(=O)c(-c3ccccc3Cl)c(C)oc2cc1[O-] ZINC000006519570 181348901 /nfs/dbraw/zinc/34/89/01/181348901.db2.gz YYVBNKARJRLNKE-UHFFFAOYSA-N -1 0 314.768 4.690 50 0 DJAARM O=c1nc(SCc2ccccc2)[n-]c2c3ccccc3sc21 ZINC000015987521 182027672 /nfs/dbraw/zinc/02/76/72/182027672.db2.gz IOADGBPTDRSNRW-UHFFFAOYSA-N -1 0 324.430 4.842 50 0 DJAARM CC(C)(C)c1cc2sc(=S)[n-]c2c(Br)c1 ZINC000040456644 183069037 /nfs/dbraw/zinc/06/90/37/183069037.db2.gz AOKOFHNXNYZDHR-UHFFFAOYSA-N -1 0 302.262 4.645 50 0 DJAARM Cc1cc(F)c2nc(-c3ccc(Cl)s3)cc(C(=O)[O-])c2c1 ZINC000109967196 194300875 /nfs/dbraw/zinc/30/08/75/194300875.db2.gz CHOGAJQIAGPQPR-UHFFFAOYSA-N -1 0 321.760 4.762 50 0 DJAARM Cc1cccc(/C=C/c2nc(-c3cc(C(=O)[O-])co3)cs2)c1 ZINC000058391894 184111543 /nfs/dbraw/zinc/11/15/43/184111543.db2.gz BNTHVZLMAHJHIZ-AATRIKPKSA-N -1 0 311.362 4.580 50 0 DJAARM O=P([O-])(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 ZINC000002809952 519109860 /nfs/dbraw/zinc/10/98/60/519109860.db2.gz PLDCKYUUCIJIKY-UHFFFAOYSA-N -1 0 319.080 4.552 50 0 DJAARM Cc1ccc(-c2cc(C(=O)[O-])cc(-c3ccc(F)cc3)n2)cc1 ZINC000328579123 534182176 /nfs/dbraw/zinc/18/21/76/534182176.db2.gz SMVJMTZGMHLGKB-UHFFFAOYSA-N -1 0 307.324 4.561 50 0 DJAARM O=C([O-])c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 ZINC000000394616 563250067 /nfs/dbraw/zinc/25/00/67/563250067.db2.gz GUVRRTWWCAXGBQ-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM Clc1ccc(-c2csc([N-]c3ncccn3)n2)c(Cl)c1 ZINC000000613495 563269467 /nfs/dbraw/zinc/26/94/67/563269467.db2.gz IEDOGCZKMSFHTB-UHFFFAOYSA-N -1 0 323.208 4.651 50 0 DJAARM O=C([O-])c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12 ZINC000001671650 563290589 /nfs/dbraw/zinc/29/05/89/563290589.db2.gz UUDOWKIFSYBWBD-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM Cc1cc(OCc2ccc(C(=O)[O-])o2)c(C(C)C)cc1Cl ZINC000002505979 563304483 /nfs/dbraw/zinc/30/44/83/563304483.db2.gz ANUQQNCJSGEAFZ-UHFFFAOYSA-N -1 0 308.761 4.642 50 0 DJAARM CCc1cccc2c(C(=O)[O-])cc(-c3ccc(Cl)cc3)nc12 ZINC000002525984 563307836 /nfs/dbraw/zinc/30/78/36/563307836.db2.gz AIGOWVBLMHQSBA-UHFFFAOYSA-N -1 0 311.768 4.816 50 0 DJAARM O=C([O-])c1cc(-c2cccc(Cl)c2)nc2c(Cl)cccc12 ZINC000002526020 563307873 /nfs/dbraw/zinc/30/78/73/563307873.db2.gz IVDWLWGPHBNIRA-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM Cc1cccc2c1nc(-c1ccc(Cl)cc1)c(C)c2C(=O)[O-] ZINC000002755141 563312517 /nfs/dbraw/zinc/31/25/17/563312517.db2.gz NLDCBIMIUMXLOF-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Cc1cc(C)c2[nH+]c(C)cc(Nc3ccc(C(=O)[O-])cc3)c2c1 ZINC000032505840 563442800 /nfs/dbraw/zinc/44/28/00/563442800.db2.gz QQTMTDCOBXJRTP-UHFFFAOYSA-N -1 0 306.365 4.602 50 0 DJAARM O=C([O-])c1c(-c2cccc(Br)c2)coc1C1CCC1 ZINC000725245749 563526304 /nfs/dbraw/zinc/52/63/04/563526304.db2.gz FQYPCBCQFULUNE-UHFFFAOYSA-N -1 0 321.170 4.675 50 0 DJAARM O=C([O-])c1c(-c2ccc(C(F)(F)F)cc2)coc1C(F)(F)F ZINC000725246878 563526965 /nfs/dbraw/zinc/52/69/65/563526965.db2.gz ZRYMMHHHWCCRJY-UHFFFAOYSA-N -1 0 324.176 4.682 50 0 DJAARM CC(C)[C@@H]1CC[C@@H](C)C(=C([O-])c2cccc3ccccc32)C1=O ZINC000102632822 563559860 /nfs/dbraw/zinc/55/98/60/563559860.db2.gz LUSSAOZZNOQDCA-SIXWZSSISA-N -1 0 308.421 4.910 50 0 DJAARM CCc1ccc(Sc2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000000259900 563582835 /nfs/dbraw/zinc/58/28/35/563582835.db2.gz LZIGNWNAVPGLTG-UHFFFAOYSA-N -1 0 309.390 4.647 50 0 DJAARM O=C([O-])c1cc(Sc2ccc(Cl)cc2)nc2ccccc21 ZINC000000260747 563583422 /nfs/dbraw/zinc/58/34/22/563583422.db2.gz WNLHYWCEACLWHS-UHFFFAOYSA-N -1 0 315.781 4.738 50 0 DJAARM O=C([O-])/C=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000070136576 563812509 /nfs/dbraw/zinc/81/25/09/563812509.db2.gz MQJDAJDYWWCFGL-XBXARRHUSA-N -1 0 323.175 4.670 50 0 DJAARM CC(C)[C@@H]1CC[C@H](C)C(=C([O-])c2cccc3ccccc32)C1=O ZINC000252427962 563883898 /nfs/dbraw/zinc/88/38/98/563883898.db2.gz LUSSAOZZNOQDCA-QOKNQOGYSA-N -1 0 308.421 4.910 50 0 DJAARM CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)[O-])CCC[C@]21C ZINC000005447546 563909793 /nfs/dbraw/zinc/90/97/93/563909793.db2.gz NFWKVWVWBFBAOV-RLLQIKCJSA-N -1 0 300.442 4.905 50 0 biogenic,in-vitro DJAARM CCOc1ccc2ccccc2c1CNc1cccc(C(=O)[O-])c1 ZINC000009667927 563957303 /nfs/dbraw/zinc/95/73/03/563957303.db2.gz NWNDFZSQKDVZCM-UHFFFAOYSA-N -1 0 321.376 4.549 50 0 DJAARM O=c1ccn(-c2ccc(Cl)c(-c3ccc(Cl)cc3)c2)[n-]1 ZINC000685945059 563961178 /nfs/dbraw/zinc/96/11/78/563961178.db2.gz RHTXZZQQOLEYRU-UHFFFAOYSA-N -1 0 305.164 4.552 50 0 DJAARM CCCC(CCC)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000002881116 568414255 /nfs/dbraw/zinc/41/42/55/568414255.db2.gz JRSLJRGVGSEIIQ-UHFFFAOYSA-N -1 0 304.217 4.854 50 0 DJAARM O=C([O-])c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21 ZINC000000035874 180673595 /nfs/dbraw/zinc/67/35/95/180673595.db2.gz BMLWDSDCNDDYFE-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM Cc1oc2ccc(OCc3ccc(Cl)cc3)cc2c1C(=O)[O-] ZINC000000407226 180778482 /nfs/dbraw/zinc/77/84/82/180778482.db2.gz PPCQEMDZCBLXAF-UHFFFAOYSA-N -1 0 316.740 4.672 50 0 DJAARM CCc1ccc2nc(-c3ccc(C)cc3C)cc(C(=O)[O-])c2c1 ZINC000002525935 180932077 /nfs/dbraw/zinc/93/20/77/180932077.db2.gz AVZSWCGZBAFBET-UHFFFAOYSA-N -1 0 305.377 4.779 50 0 DJAARM O=C([O-])c1cc(-c2ccccc2Cl)nc2ccc(Cl)cc21 ZINC000003757125 181045537 /nfs/dbraw/zinc/04/55/37/181045537.db2.gz LXGSLRADSMSFOP-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM Fc1cccc2sc([N-]c3nc4c(cccc4F)s3)nc21 ZINC000004137698 181077831 /nfs/dbraw/zinc/07/78/31/181077831.db2.gz XWIBJZAZVONZEX-UHFFFAOYSA-N -1 0 319.361 4.928 50 0 aggregator DJAARM O=C([O-])c1cccc(-c2ccc(-c3nc4ccccc4s3)o2)c1 ZINC000004739727 181145339 /nfs/dbraw/zinc/14/53/39/181145339.db2.gz CIMIAHKBTTVCIY-UHFFFAOYSA-N -1 0 321.357 4.922 50 0 DJAARM C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccco2)C1 ZINC000005506565 181251417 /nfs/dbraw/zinc/25/14/17/181251417.db2.gz WDNKRKFOOOXQKH-NPRUJURCSA-N -1 0 319.360 4.649 50 0 DJAARM CCOc1ccccc1/C=C/c1cc(C(=O)[O-])c2ccccc2n1 ZINC000006223623 181321123 /nfs/dbraw/zinc/32/11/23/181321123.db2.gz HSSKNEVBSSEPFM-VAWYXSNFSA-N -1 0 319.360 4.502 50 0 DJAARM Cc1oc2cc([O-])ccc2c(=O)c1Oc1ccc2ccccc2c1 ZINC000006556408 181354027 /nfs/dbraw/zinc/35/40/27/181354027.db2.gz QIIZNHXDDPRFQN-UHFFFAOYSA-N -1 0 318.328 4.753 50 0 DJAARM Cc1cccc(-n2c(=S)[n-]nc2-c2ccccc2Cl)c1 ZINC000009221129 181608513 /nfs/dbraw/zinc/60/85/13/181608513.db2.gz XNBWKOIKAFBXSX-UHFFFAOYSA-N -1 0 301.802 4.559 50 0 DJAARM O=C([O-])c1cccc(-c2ccccc2OCc2ccccc2)c1 ZINC000016946867 182065411 /nfs/dbraw/zinc/06/54/11/182065411.db2.gz ZVMSJATUQLEIKA-UHFFFAOYSA-N -1 0 304.345 4.631 50 0 DJAARM O=C([O-])CC[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000022008920 182303993 /nfs/dbraw/zinc/30/39/93/182303993.db2.gz ZBLZQVJTLMFDCG-CYBMUJFWSA-N -1 0 309.192 4.990 50 0 DJAARM O=C([O-])C/C(=C/c1ccc(Cl)s1)c1nc2ccccc2o1 ZINC000021957971 182299965 /nfs/dbraw/zinc/29/99/65/182299965.db2.gz KHUOTCNLVREHRC-CLFYSBASSA-N -1 0 319.769 4.558 50 0 DJAARM O=C([O-])c1cc(-c2ccccc2)nc2c(Cl)c(Cl)ccc12 ZINC000026463485 182442201 /nfs/dbraw/zinc/44/22/01/182442201.db2.gz AOGHKEHCZMRBRQ-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM O=C([O-])c1cc(-c2cccc(F)c2)cc2ccc(Cl)cc21 ZINC000040450114 183068612 /nfs/dbraw/zinc/06/86/12/183068612.db2.gz MBYZORVAZOIGLQ-UHFFFAOYSA-N -1 0 300.716 4.998 50 0 DJAARM O=C([O-])CCCCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1 ZINC000043214189 183345246 /nfs/dbraw/zinc/34/52/46/183345246.db2.gz PYZZNNIUADDXKY-UHFFFAOYSA-N -1 0 323.603 4.865 50 0 DJAARM CC(C)(C(=O)[O-])c1ccc(OCC2CCCCC2)c(Cl)c1 ZINC000000392289 563249989 /nfs/dbraw/zinc/24/99/89/563249989.db2.gz CZIGYDBRMAYDBE-UHFFFAOYSA-N -1 0 310.821 4.661 50 0 DJAARM O=C([O-])/C=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000011860570 563360209 /nfs/dbraw/zinc/36/02/09/563360209.db2.gz JXAYAESRKAJMTB-BAQGIRSFSA-N -1 0 323.175 4.670 50 0 DJAARM CCc1ccc(-c2cc(C(=O)[O-])c3cc(C)cc(C)c3n2)cc1 ZINC000000373672 563247108 /nfs/dbraw/zinc/24/71/08/563247108.db2.gz CLMRRXLTZIPXKO-UHFFFAOYSA-N -1 0 305.377 4.779 50 0 DJAARM CCCCOc1cccc(-c2cc(C(=O)[O-])c3ccccc3n2)c1 ZINC000002088449 563299497 /nfs/dbraw/zinc/29/94/97/563299497.db2.gz ZKNWNCYBBLPFKC-UHFFFAOYSA-N -1 0 321.376 4.779 50 0 DJAARM O=C([O-])[C@@H](Sc1cc(Cl)ccc1Cl)c1ccccc1 ZINC000011892225 563359840 /nfs/dbraw/zinc/35/98/40/563359840.db2.gz IEHILMPEHGMAEC-ZDUSSCGKSA-N -1 0 313.205 4.911 50 0 DJAARM CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@]3(C#N)CCCC(=O)[O-] ZINC000071786446 563504353 /nfs/dbraw/zinc/50/43/53/563504353.db2.gz CNIKCFBZZRPAPL-DQEVTTJGSA-N -1 0 301.430 4.544 50 0 DJAARM Cc1ccc(C)c(-c2csc(Nc3cccc(C(=O)[O-])c3)n2)c1 ZINC000000070709 563521695 /nfs/dbraw/zinc/52/16/95/563521695.db2.gz PQABLFVMPJANRW-UHFFFAOYSA-N -1 0 324.405 4.869 50 0 DJAARM [O-]c1ccccc1-c1nc2ccccc2c(Oc2ccccc2)n1 ZINC000000523614 563664606 /nfs/dbraw/zinc/66/46/06/563664606.db2.gz ZARJEDWAVBAQSN-UHFFFAOYSA-N -1 0 314.344 4.795 50 0 DJAARM O=C(c1cccs1)c1coc2c1cc([O-])c(Cl)c2Cl ZINC000000978681 563785883 /nfs/dbraw/zinc/78/58/83/563785883.db2.gz PFQXXZNTBMRCGU-UHFFFAOYSA-N -1 0 313.161 4.738 50 0 DJAARM CCc1cccc(Nc2cc(C(=O)[O-])nc3ccc(C)cc32)c1 ZINC000035462662 563867906 /nfs/dbraw/zinc/86/79/06/563867906.db2.gz ISDAINXKKAZHGR-UHFFFAOYSA-N -1 0 306.365 4.547 50 0 DJAARM Oc1ccc(Br)cc1-c1nc2cc(F)ccc2s1 ZINC000037206075 563906726 /nfs/dbraw/zinc/90/67/26/563906726.db2.gz AGPRPKFBXFLVSH-UHFFFAOYSA-N -1 0 324.174 4.571 50 0 DJAARM O=C([O-])c1ccccc1NC(=O)c1ccc(C2CCCCC2)cc1 ZINC000013166120 563929215 /nfs/dbraw/zinc/92/92/15/563929215.db2.gz HCKYDNFFUJUILB-UHFFFAOYSA-N -1 0 323.392 4.685 50 0 DJAARM Cc1ccc(-c2csc(Nc3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000000460427 180798013 /nfs/dbraw/zinc/79/80/13/180798013.db2.gz QWPNPEUNOAGVKQ-UHFFFAOYSA-N -1 0 310.378 4.560 50 0 DJAARM Cc1ccc(C)c(-c2cc(C(=O)[O-])c3ccc(C)c(C)c3n2)c1 ZINC000003756211 181045168 /nfs/dbraw/zinc/04/51/68/181045168.db2.gz UXWIYQUHPIHSSV-UHFFFAOYSA-N -1 0 305.377 4.834 50 0 DJAARM CCc1ccc(-c2cc(C(=O)[O-])c3ccc(C)c(C)c3n2)s1 ZINC000003756348 181045476 /nfs/dbraw/zinc/04/54/76/181045476.db2.gz NZTBYOFYMDCFGL-UHFFFAOYSA-N -1 0 311.406 4.841 50 0 DJAARM Cc1cc(C)c2nc(-c3ccc(C)c(C)c3)cc(C(=O)[O-])c2c1 ZINC000003756458 181045540 /nfs/dbraw/zinc/04/55/40/181045540.db2.gz YNYKEBNCPGKOED-UHFFFAOYSA-N -1 0 305.377 4.834 50 0 DJAARM O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1cccs1 ZINC000003885017 181052511 /nfs/dbraw/zinc/05/25/11/181052511.db2.gz FCOGZYVBNZBOQP-VAWYXSNFSA-N -1 0 321.401 4.871 50 0 DJAARM CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000004023707 181063580 /nfs/dbraw/zinc/06/35/80/181063580.db2.gz NFWKVWVWBFBAOV-DFQSSKMNSA-N -1 0 300.442 4.905 50 0 biogenic,in-vitro DJAARM Fc1cccc2sc([N-]c3nc4c(s3)CCCC4)nc21 ZINC000004265896 181090004 /nfs/dbraw/zinc/09/00/04/181090004.db2.gz KHTGBYOYPZBOCZ-UHFFFAOYSA-N -1 0 305.403 4.514 50 0 DJAARM CCCCCCc1ccc(-c2ccc(/C=C/C(=O)[O-])cc2)nc1 ZINC000004663238 181133494 /nfs/dbraw/zinc/13/34/94/181133494.db2.gz HYYBXGUYKQHPTD-GXDHUFHOSA-N -1 0 309.409 4.969 50 0 DJAARM Cc1cc(C)c2nc(-c3cccc(Cl)c3)cc(C(=O)[O-])c2c1 ZINC000004651884 181132140 /nfs/dbraw/zinc/13/21/40/181132140.db2.gz ALMUIAOGULEOOX-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Cc1ccccc1/C=C(\CC(=O)[O-])c1nc2ccccc2s1 ZINC000005131011 181207740 /nfs/dbraw/zinc/20/77/40/181207740.db2.gz ZOHSZZCWULNTKM-GXDHUFHOSA-N -1 0 309.390 4.620 50 0 DJAARM O=C([O-])/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1ccccc1 ZINC000005732779 181278407 /nfs/dbraw/zinc/27/84/07/181278407.db2.gz GCHFWQKMVKXUSR-SFQUDFHCSA-N -1 0 308.308 4.711 50 0 DJAARM CC(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1 ZINC000005798236 181285023 /nfs/dbraw/zinc/28/50/23/181285023.db2.gz ZJCZXMSOQMMIPP-LFIBNONCSA-N -1 0 321.376 4.967 50 0 DJAARM Cc1ccccc1-n1c(=S)[n-]nc1[C@@H]1C[C@H]1c1ccccc1 ZINC000013118937 181829759 /nfs/dbraw/zinc/82/97/59/181829759.db2.gz BALZDSMVKZGXHP-LSDHHAIUSA-N -1 0 307.422 4.509 50 0 DJAARM CC(C)(C)c1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1 ZINC000018044165 182090376 /nfs/dbraw/zinc/09/03/76/182090376.db2.gz XKIYIQZAQZTYDI-UHFFFAOYSA-N -1 0 319.619 4.786 50 0 DJAARM O=C(Nc1cccc(Cl)c1Cl)c1cc(Cl)ccc1[O-] ZINC000020552956 182231076 /nfs/dbraw/zinc/23/10/76/182231076.db2.gz UQAOHASDZDJBMV-UHFFFAOYSA-N -1 0 316.571 4.605 50 0 DJAARM O=C([O-])c1ccccc1SCc1ccc(Cl)cc1Cl ZINC000000167475 563226501 /nfs/dbraw/zinc/22/65/01/563226501.db2.gz CDDFHTIEEOQRJT-UHFFFAOYSA-N -1 0 313.205 4.984 50 0 DJAARM COc1ccc2nc([N-]c3nc4ccccc4s3)sc2c1 ZINC000000382814 563248232 /nfs/dbraw/zinc/24/82/32/563248232.db2.gz QOFUEJUSMCZAIP-UHFFFAOYSA-N -1 0 313.407 4.658 50 0 DJAARM Cn1c2ccc(-c3ccccc3)c(O)c2nc1-c1ccccc1 ZINC000001298018 563280902 /nfs/dbraw/zinc/28/09/02/563280902.db2.gz ZPMYHKHUAWDYJC-UHFFFAOYSA-N -1 0 300.361 4.613 50 0 DJAARM Cc1ccc2nc(-c3ccc(Cl)cc3)c(C)c(C(=O)[O-])c2c1 ZINC000002785239 563313021 /nfs/dbraw/zinc/31/30/21/563313021.db2.gz XPXUYIPAKAXFKX-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Cc1cc(Nc2ccc(Cl)cc2)nc(-c2ccccc2[O-])n1 ZINC000013126810 563378722 /nfs/dbraw/zinc/37/87/22/563378722.db2.gz ASYGBPJXPSZQDK-UHFFFAOYSA-N -1 0 311.772 4.555 50 0 DJAARM O=C([O-])Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1 ZINC000026544420 563425872 /nfs/dbraw/zinc/42/58/72/563425872.db2.gz ZIJOHPIBEPFHFA-UHFFFAOYSA-N -1 0 318.372 4.560 50 0 DJAARM CC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C(=O)[O-] ZINC000032090315 563441405 /nfs/dbraw/zinc/44/14/05/563441405.db2.gz NFWKVWVWBFBAOV-IHPCNDPISA-N -1 0 300.442 4.905 50 0 in-vitro,metabolite DJAARM Cc1cc(C)c2[nH+]c(C)cc(Nc3cccc(C(=O)[O-])c3)c2c1 ZINC000032505843 563442827 /nfs/dbraw/zinc/44/28/27/563442827.db2.gz TXQDEHKTCPJIIQ-UHFFFAOYSA-N -1 0 306.365 4.602 50 0 DJAARM Oc1ccccc1C1=Nc2ccccc2N=C(C(F)(F)F)C1 ZINC000000061016 563516147 /nfs/dbraw/zinc/51/61/47/563516147.db2.gz QXJRPHTUYGCLAZ-UHFFFAOYSA-N -1 0 304.271 4.552 50 0 DJAARM O=c1cc(CSc2ccc(Cl)cc2)[n-]n1-c1ccccc1 ZINC000100585036 563551689 /nfs/dbraw/zinc/55/16/89/563551689.db2.gz BILKVODIFZWRRA-UHFFFAOYSA-N -1 0 316.813 4.524 50 0 DJAARM O=C([O-])c1cc(-c2cc(Cl)ccc2Cl)nc2ccccc21 ZINC000000164160 563628367 /nfs/dbraw/zinc/62/83/67/563628367.db2.gz AAXIBWLILKJRCP-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM CC(C)CC[C@H](Cc1n[n-]c(=S)o1)c1ccc(Cl)cc1 ZINC000012391185 563769669 /nfs/dbraw/zinc/76/96/69/563769669.db2.gz UMTHDEKCDPDEAS-GFCCVEGCSA-N -1 0 310.850 4.774 50 0 DJAARM CC(C)(C)c1ccc(Oc2cc(C(=O)[O-])cc(Cl)n2)cc1 ZINC000036961037 563905114 /nfs/dbraw/zinc/90/51/14/563905114.db2.gz BTOZUOLLXVONHK-UHFFFAOYSA-N -1 0 305.761 4.523 50 0 DJAARM COc1ccc(C(=O)CCCCC(=O)[O-])cc1C1CCCCC1 ZINC000071770763 191030554 /nfs/dbraw/zinc/03/05/54/191030554.db2.gz LRXVKMPKSBZCJS-UHFFFAOYSA-N -1 0 318.413 4.571 50 0 DJAARM Cc1cccc(-c2cc(C(=O)[O-])c3ccc(Cl)c(C)c3n2)c1 ZINC000002526017 180931986 /nfs/dbraw/zinc/93/19/86/180931986.db2.gz ZQUGUBWZURTKAI-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM C[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccco2)C1 ZINC000003886075 181052436 /nfs/dbraw/zinc/05/24/36/181052436.db2.gz WDNKRKFOOOXQKH-OWRWYXLESA-N -1 0 319.360 4.649 50 0 DJAARM O=C([O-])c1cccc(CSc2cc(Cl)ccc2Cl)c1 ZINC000004204600 181084772 /nfs/dbraw/zinc/08/47/72/181084772.db2.gz QOTYCYCJDYLOOF-UHFFFAOYSA-N -1 0 313.205 4.984 50 0 DJAARM CC(C)C[C@@H](OC(=O)c1ccccc1C(=O)[O-])C1CCCCC1 ZINC000004824473 181157225 /nfs/dbraw/zinc/15/72/25/181157225.db2.gz YRSVIGGXKPASCC-QGZVFWFLSA-N -1 0 318.413 4.537 50 0 DJAARM O=C([O-])c1c2ccccc2nc2c1CCC/C2=C/c1cccs1 ZINC000004946779 181177894 /nfs/dbraw/zinc/17/78/94/181177894.db2.gz FCOGZYVBNZBOQP-QXMHVHEDSA-N -1 0 321.401 4.871 50 0 DJAARM CCCCN(CC)c1nc(-c2ccccc2[O-])nc2ccccc21 ZINC000005066031 181199913 /nfs/dbraw/zinc/19/99/13/181199913.db2.gz UTQQGJLHGLJZOU-UHFFFAOYSA-N -1 0 321.424 4.629 50 0 DJAARM O=C([O-])CC/C(=C\c1ccccc1)c1nc2ccccc2s1 ZINC000005131359 181207776 /nfs/dbraw/zinc/20/77/76/181207776.db2.gz QSKLWVPYSFWSLQ-WYMLVPIESA-N -1 0 309.390 4.702 50 0 DJAARM CC(C)(C)c1ccc(Oc2coc3cc([O-])ccc3c2=O)cc1 ZINC000005685938 181272184 /nfs/dbraw/zinc/27/21/84/181272184.db2.gz DBSUQCMSFCRNFU-UHFFFAOYSA-N -1 0 310.349 4.588 50 0 biogenic DJAARM CCCc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2C)cc1 ZINC000005794229 181284296 /nfs/dbraw/zinc/28/42/96/181284296.db2.gz AVHMSIXCRIVXLR-UHFFFAOYSA-N -1 0 305.377 4.861 50 0 DJAARM O=C([O-])c1cc(C(F)(F)F)ccc1SCc1ccccc1 ZINC000006096489 181312425 /nfs/dbraw/zinc/31/24/25/181312425.db2.gz JJFQTKHGJJWAJZ-UHFFFAOYSA-N -1 0 312.312 4.696 50 0 DJAARM Cc1ccc([C@H]2C[C@H]2c2n[n-]c(=S)n2-c2cccc(C)c2)cc1 ZINC000006267159 181324219 /nfs/dbraw/zinc/32/42/19/181324219.db2.gz VEORGKHHPILGTA-IAGOWNOFSA-N -1 0 321.449 4.818 50 0 DJAARM O=C([O-])c1cc(/C=C/c2cccc(Cl)c2)nc2ccccc21 ZINC000006430611 181340893 /nfs/dbraw/zinc/34/08/93/181340893.db2.gz FIJSWMSWRZVXKJ-CMDGGOBGSA-N -1 0 309.752 4.757 50 0 DJAARM Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccccc2[O-])n1 ZINC000013126334 181830556 /nfs/dbraw/zinc/83/05/56/181830556.db2.gz YOQQCJYWVRFEFM-UHFFFAOYSA-N -1 0 312.756 4.603 50 0 DJAARM O=C([O-])c1ccccc1[C@@H]1CCc2ccc3ccccc3c2O1 ZINC000036149735 182806446 /nfs/dbraw/zinc/80/64/46/182806446.db2.gz KMNKMQORYXTMCW-SFHVURJKSA-N -1 0 304.345 4.604 50 0 DJAARM O=C([O-])c1ccccc1[C@H]1CCc2c(ccc3ccccc32)O1 ZINC000036149740 182806502 /nfs/dbraw/zinc/80/65/02/182806502.db2.gz DSUSLYCWYNOKDG-LJQANCHMSA-N -1 0 304.345 4.604 50 0 DJAARM O=C([O-])c1ccc(-c2ccccc2C(F)(F)F)cc1Cl ZINC000065354209 184326979 /nfs/dbraw/zinc/32/69/79/184326979.db2.gz JMYZJNOSHGYDKU-UHFFFAOYSA-N -1 0 300.663 4.724 50 0 DJAARM O=C([O-])c1ccc(-c2cccc(OC(F)(F)F)c2)cc1Cl ZINC000065354790 184327366 /nfs/dbraw/zinc/32/73/66/184327366.db2.gz YWSSYPOIKAREHE-UHFFFAOYSA-N -1 0 316.662 4.604 50 0 DJAARM Cc1cc(C(=O)[O-])ccc1-c1ccc(OCc2ccccc2)cc1 ZINC000065355211 184327691 /nfs/dbraw/zinc/32/76/91/184327691.db2.gz ASBXCSWWOJSHOV-UHFFFAOYSA-N -1 0 318.372 4.939 50 0 DJAARM Cc1ccc(COc2c(Cl)cc(C(=O)[O-])cc2Cl)cc1 ZINC000007603891 256521506 /nfs/dbraw/zinc/52/15/06/256521506.db2.gz WZCDDROVEGIPCO-UHFFFAOYSA-N -1 0 311.164 4.579 50 0 DJAARM O=C([O-])/C=C/c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1 ZINC000334163307 257262785 /nfs/dbraw/zinc/26/27/85/257262785.db2.gz ODUVNABQHCTZLE-ZZXKWVIFSA-N -1 0 316.662 4.717 50 0 DJAARM C[C@@H](CC[C@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]12C)CC(=O)[O-] ZINC000031155537 560090755 /nfs/dbraw/zinc/09/07/55/560090755.db2.gz KHCCSRVJJDOANA-OIUNUZSUSA-N -1 0 324.505 4.871 50 0 biogenic,in-vitro DJAARM O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1[O-] ZINC000000000939 563211177 /nfs/dbraw/zinc/21/11/77/563211177.db2.gz RSJBLPJKXGNMFW-UHFFFAOYSA-N -1 0 316.571 4.605 50 0 DJAARM CCSc1c(-c2ccccc2)nc2ccccc2c1C(=O)[O-] ZINC000000053582 563211948 /nfs/dbraw/zinc/21/19/48/563211948.db2.gz YBZPEAFFNFMQMT-UHFFFAOYSA-N -1 0 309.390 4.712 50 0 DJAARM CCOc1ccc(-c2cc(C(=O)[O-])c3cc(C)cc(C)c3n2)cc1 ZINC000000373717 563247050 /nfs/dbraw/zinc/24/70/50/563247050.db2.gz HDZCHAZXWZNVBF-UHFFFAOYSA-N -1 0 321.376 4.616 50 0 DJAARM Cc1cc(Oc2coc3cc([O-])ccc3c2=O)cc(C)c1Cl ZINC000000386221 563249263 /nfs/dbraw/zinc/24/92/63/563249263.db2.gz QPIZZXGRWLFOAJ-UHFFFAOYSA-N -1 0 316.740 4.561 50 0 DJAARM Cc1oc2ccc(OCc3ccccc3Cl)cc2c1C(=O)[O-] ZINC000000407923 563252037 /nfs/dbraw/zinc/25/20/37/563252037.db2.gz JXHSNTODXZHLFZ-UHFFFAOYSA-N -1 0 316.740 4.672 50 0 DJAARM Cc1ccc(-c2csc(Nc3cccc(C(=O)[O-])c3)n2)cc1C ZINC000000440801 563253926 /nfs/dbraw/zinc/25/39/26/563253926.db2.gz ZUQQUFMLDSXAGN-UHFFFAOYSA-N -1 0 324.405 4.869 50 0 DJAARM O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1[O-] ZINC000000988783 563273835 /nfs/dbraw/zinc/27/38/35/563273835.db2.gz USFZGCVGLNMJPL-UHFFFAOYSA-N -1 0 316.571 4.605 50 0 DJAARM O=C([O-])c1ccccc1Nc1cc(C(F)(F)F)ccc1Cl ZINC000001579743 563285661 /nfs/dbraw/zinc/28/56/61/563285661.db2.gz RUACPOOIZRJWPK-UHFFFAOYSA-N -1 0 315.678 4.801 50 0 DJAARM Cc1ccc2nc(-c3cccc(Cl)c3)c(C)c(C(=O)[O-])c2c1 ZINC000002111078 563300224 /nfs/dbraw/zinc/30/02/24/563300224.db2.gz SWVVJZNWEGRKND-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Cc1ccccc1-c1cc(C(=O)[O-])c2ccc(Cl)c(C)c2n1 ZINC000002526019 563307688 /nfs/dbraw/zinc/30/76/88/563307688.db2.gz MDCMKCMQYMPSKB-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM CCc1ccc(-c2cc(C(=O)[O-])c3cccc(Cl)c3n2)cc1 ZINC000002526054 563307787 /nfs/dbraw/zinc/30/77/87/563307787.db2.gz MQNCXJXGAMXROS-UHFFFAOYSA-N -1 0 311.768 4.816 50 0 DJAARM CC(C)Cc1ccc(-c2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000002576186 563309656 /nfs/dbraw/zinc/30/96/56/563309656.db2.gz QIIGIVFDELUNTD-UHFFFAOYSA-N -1 0 305.377 4.799 50 0 DJAARM CCCOc1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1 ZINC000002785294 563313173 /nfs/dbraw/zinc/31/31/73/563313173.db2.gz QBSBOBRIDZZUBW-UHFFFAOYSA-N -1 0 321.376 4.697 50 0 DJAARM CCc1ccc(-c2nc3ccc(C)cc3c(C(=O)[O-])c2C)s1 ZINC000002807500 563343346 /nfs/dbraw/zinc/34/33/46/563343346.db2.gz FGTXLLCVQDHTBG-UHFFFAOYSA-N -1 0 311.406 4.841 50 0 DJAARM O=C([O-])c1ccc(-c2ccccc2OC(F)(F)F)cc1Cl ZINC000085476725 563520718 /nfs/dbraw/zinc/52/07/18/563520718.db2.gz BFKFRIGCWWRDCK-UHFFFAOYSA-N -1 0 316.662 4.604 50 0 DJAARM Cc1occc1C(=O)Nc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000156578824 563626969 /nfs/dbraw/zinc/62/69/69/563626969.db2.gz YCXOTUUADHPXQC-UHFFFAOYSA-N -1 0 320.559 4.506 50 0 DJAARM O=C(Nc1cc(Cl)c([O-])c(Cl)c1)c1cc2ccccc2o1 ZINC000013843303 563663498 /nfs/dbraw/zinc/66/34/98/563663498.db2.gz MOPXHBVEKPBNOL-UHFFFAOYSA-N -1 0 322.147 4.698 50 0 DJAARM O=C([O-])CC/C(=C/c1ccsc1)c1nc2ccccc2s1 ZINC000033462764 190661236 /nfs/dbraw/zinc/66/12/36/190661236.db2.gz ARMPBPQWKCYEIL-XFXZXTDPSA-N -1 0 315.419 4.763 50 0 DJAARM Cc1ccc(C)c(-c2cc(C(=O)[O-])c3cc(Cl)ccc3n2)c1 ZINC000003757119 181044984 /nfs/dbraw/zinc/04/49/84/181044984.db2.gz CWDKCVJDMLJKBU-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Cc1ccc2c(C(=O)[O-])cc(-c3ccccc3Cl)nc2c1C ZINC000003756350 181045136 /nfs/dbraw/zinc/04/51/36/181045136.db2.gz XKUOCWCBTJIBES-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM Fc1ccc2nc([N-]c3nc4c(cccc4F)s3)sc2c1 ZINC000004137669 181078274 /nfs/dbraw/zinc/07/82/74/181078274.db2.gz NTBSUCRASDUTRD-UHFFFAOYSA-N -1 0 319.361 4.928 50 0 aggregator DJAARM Clc1ccc(-c2csc([N-]c3ncccn3)n2)cc1Cl ZINC000004194993 181084160 /nfs/dbraw/zinc/08/41/60/181084160.db2.gz AHMIBGYWFSJCCV-UHFFFAOYSA-N -1 0 323.208 4.651 50 0 DJAARM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccccc1Cl ZINC000005601905 181262195 /nfs/dbraw/zinc/26/21/95/181262195.db2.gz OGTOZAYMCMZNHE-UHFFFAOYSA-N -1 0 323.845 4.573 50 0 DJAARM O=C([O-])c1cc2c(ccc3c2ccn3Cc2ccccc2)s1 ZINC000085367455 192496608 /nfs/dbraw/zinc/49/66/08/192496608.db2.gz ZKEFJOSXCOVMHE-UHFFFAOYSA-N -1 0 307.374 4.603 50 0 DJAARM O=C([O-])c1c2ccccc2nc2c1CCC/C2=C/c1ccsc1 ZINC000006086698 181311272 /nfs/dbraw/zinc/31/12/72/181311272.db2.gz OEEPQWNYXZIRFF-RAXLEYEMSA-N -1 0 321.401 4.871 50 0 DJAARM Cc1cc2nc(/C=C/c3ccc(C(=O)[O-])cc3)sc2cc1C ZINC000006203385 181319244 /nfs/dbraw/zinc/31/92/44/181319244.db2.gz MDFLTIFMIVAIDN-VMPITWQZSA-N -1 0 309.390 4.782 50 0 DJAARM O=C([O-])CC/C(=C/c1ccccc1)c1nc2ccccc2s1 ZINC000006528983 181350313 /nfs/dbraw/zinc/35/03/13/181350313.db2.gz QSKLWVPYSFWSLQ-OWBHPGMISA-N -1 0 309.390 4.702 50 0 DJAARM Cc1cc(Nc2ccccc2Cl)nc(-c2ccccc2[O-])n1 ZINC000013126809 181831712 /nfs/dbraw/zinc/83/17/12/181831712.db2.gz PRQNGSHLDZXMQE-UHFFFAOYSA-N -1 0 311.772 4.555 50 0 DJAARM Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cc(Cl)ccc2n1 ZINC000019791963 182149806 /nfs/dbraw/zinc/14/98/06/182149806.db2.gz QCLIQMKZJXBNQY-UHFFFAOYSA-N -1 0 312.756 4.638 50 0 DJAARM Cc1cc(C(=O)[O-])c2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2 ZINC000019819537 182154161 /nfs/dbraw/zinc/15/41/61/182154161.db2.gz DQFJIJJKVUNVCH-FQEVSTJZSA-N -1 0 309.409 4.593 50 0 DJAARM CC1=Nc2cc(C(=O)[O-])ccc2Sc2ccc(Cl)cc21 ZINC000020665404 182241937 /nfs/dbraw/zinc/24/19/37/182241937.db2.gz PAMIFPLTSROCPM-UHFFFAOYSA-N -1 0 303.770 4.644 50 0 DJAARM O=C([O-])c1c(Cl)cccc1-c1ccccc1C(F)(F)F ZINC000065354212 184327036 /nfs/dbraw/zinc/32/70/36/184327036.db2.gz VEJUIMJALZMFCC-UHFFFAOYSA-N -1 0 300.663 4.724 50 0 DJAARM CC(C)c1cccc(C(C)C)c1[N-]S(=O)(=O)c1cccs1 ZINC000000249555 563447368 /nfs/dbraw/zinc/44/73/68/563447368.db2.gz ZHLJSKJSZNHSJZ-UHFFFAOYSA-N -1 0 323.483 4.796 50 0 DJAARM O=C([O-])c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc21 ZINC000000069324 563212727 /nfs/dbraw/zinc/21/27/27/563212727.db2.gz METUEFNOMUIMQR-UHFFFAOYSA-N -1 0 318.159 4.907 50 0 DJAARM Cc1ccc(-c2cc(C(=O)[O-])c3cccc(Cl)c3n2)c(C)c1 ZINC000000082451 563214702 /nfs/dbraw/zinc/21/47/02/563214702.db2.gz VCGHFDNTNBDTHH-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM O=C([O-])/C=C/c1ccccc1Oc1cccc(C(F)(F)F)c1 ZINC000000168376 563226407 /nfs/dbraw/zinc/22/64/07/563226407.db2.gz IBBJOWCFBWEAEQ-CMDGGOBGSA-N -1 0 308.255 4.596 50 0 DJAARM Clc1cccc2sc([N-]c3nc4ccccc4o3)nc21 ZINC000000346985 563242646 /nfs/dbraw/zinc/24/26/46/563242646.db2.gz YNJZBZBAQDXZOS-UHFFFAOYSA-N -1 0 301.758 4.835 50 0 DJAARM O=C(c1ccccc1Cl)c1cc(Cl)cc(Cl)c1[O-] ZINC000000404037 563251595 /nfs/dbraw/zinc/25/15/95/563251595.db2.gz NULXTAYCMKNTDL-UHFFFAOYSA-N -1 0 301.556 4.583 50 0 DJAARM Cc1ccc(-c2csc(Nc3ccc(C(=O)[O-])cc3)n2)cc1C ZINC000000440765 563254084 /nfs/dbraw/zinc/25/40/84/563254084.db2.gz GCCVPYNZYAZROP-UHFFFAOYSA-N -1 0 324.405 4.869 50 0 DJAARM O=C([O-])c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 ZINC000000569938 563267309 /nfs/dbraw/zinc/26/73/09/563267309.db2.gz UUEDYKYUEHYLDJ-UHFFFAOYSA-N -1 0 324.176 4.682 50 0 DJAARM CCOc1ccc(NC(=S)[N-]c2ccccc2SC)cc1 ZINC000000621610 563271193 /nfs/dbraw/zinc/27/11/93/563271193.db2.gz CYMGFBFMLUZKPX-UHFFFAOYSA-N -1 0 318.467 4.616 50 0 DJAARM O=C([O-])CCCCCCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000002243653 563302320 /nfs/dbraw/zinc/30/23/20/563302320.db2.gz XEAUYOHVVTUVTR-UHFFFAOYSA-N -1 0 310.393 4.962 50 0 DJAARM Cc1ccc(-c2cc(C(=O)[O-])c3cccc(Cl)c3n2)cc1C ZINC000002526068 563307906 /nfs/dbraw/zinc/30/79/06/563307906.db2.gz ZKLLHOZHAMVIBV-UHFFFAOYSA-N -1 0 311.768 4.870 50 0 DJAARM O=C([O-])c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 ZINC000002549437 563308413 /nfs/dbraw/zinc/30/84/13/563308413.db2.gz OBTFZXPZLLHJPJ-UHFFFAOYSA-N -1 0 321.543 4.517 50 0 DJAARM O=C(c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1[O-] ZINC000002576899 563309751 /nfs/dbraw/zinc/30/97/51/563309751.db2.gz MMGDNSZERDNXDF-UHFFFAOYSA-N -1 0 301.556 4.583 50 0 DJAARM O=C([O-])CCCCCCC(=O)c1cc(Cl)ccc1Cl ZINC000002579932 563309803 /nfs/dbraw/zinc/30/98/03/563309803.db2.gz DEGYUOUBWNZATP-UHFFFAOYSA-N -1 0 303.185 4.601 50 0 DJAARM CCOc1ccc(-c2nc3ccc(C)cc3c(C(=O)[O-])c2C)cc1 ZINC000002737977 563311547 /nfs/dbraw/zinc/31/15/47/563311547.db2.gz YEQVVQBIWXRIIT-UHFFFAOYSA-N -1 0 321.376 4.616 50 0 DJAARM CCCOc1cccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)c1 ZINC000004227643 563326878 /nfs/dbraw/zinc/32/68/78/563326878.db2.gz HRMQCPUROCDRDI-UHFFFAOYSA-N -1 0 321.376 4.697 50 0 DJAARM O=C([O-])c1cccc(CSc2cc(Cl)cc(Cl)c2)c1 ZINC000011890736 563360060 /nfs/dbraw/zinc/36/00/60/563360060.db2.gz LILGNWTYJZBYGI-UHFFFAOYSA-N -1 0 313.205 4.984 50 0 DJAARM O=C([O-])c1cccc2cccc(-c3nc4ccccc4s3)c21 ZINC000034927040 563451825 /nfs/dbraw/zinc/45/18/25/563451825.db2.gz RKVDCYAMTNYGFQ-UHFFFAOYSA-N -1 0 305.358 4.815 50 0 DJAARM O=C([O-])c1ccccc1[C@@H]1CCc2c(ccc3ccccc32)O1 ZINC000036149742 563454920 /nfs/dbraw/zinc/45/49/20/563454920.db2.gz DSUSLYCWYNOKDG-IBGZPJMESA-N -1 0 304.345 4.604 50 0 DJAARM O=C([O-])c1cc2ccccc2nc1/C=C/c1ccccc1Cl ZINC000096026310 563531565 /nfs/dbraw/zinc/53/15/65/563531565.db2.gz PURHFVNFMSOIJH-MDZDMXLPSA-N -1 0 309.752 4.757 50 0 DJAARM Cc1[nH]nc(-c2ccc(O)cc2O)c1Oc1ccc(C(C)C)cc1 ZINC000007735921 563918582 /nfs/dbraw/zinc/91/85/82/563918582.db2.gz PDOHDLBSSGDWET-UHFFFAOYSA-N -1 0 324.380 4.712 50 0 DJAARM COc1ccc(-c2cc(C(=O)[O-])c3cc(C(C)C)ccc3n2)cc1 ZINC000003028882 563941634 /nfs/dbraw/zinc/94/16/34/563941634.db2.gz RPTQBGVCKXLUIZ-UHFFFAOYSA-N -1 0 321.376 4.732 50 0 DJAARM