smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)NCCCC(=O)[O-] ZINC000306146531 222803789 /nfs/dbraw/zinc/80/37/89/222803789.db2.gz JKUDIEXTAYKJNX-BHVWNTRMSA-N -1 0 389.580 6.113 10 0 GKAERM CC(C)(C)c1ccc(O[C@@H](CCCCCc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000001543477 209332386 /nfs/dbraw/zinc/33/23/86/209332386.db2.gz GTVAMRIODYMSGH-NRFANRHFSA-N -1 0 388.935 6.273 10 0 GKAERM CCOc1ccc(-c2c3cnc4c(F)cc(F)cc4c3sc2C(=O)[O-])cc1 ZINC000015828902 209183126 /nfs/dbraw/zinc/18/31/26/209183126.db2.gz RVJYZIKTJJBJEI-UHFFFAOYSA-N -1 0 385.391 5.492 10 0 GKAERM CC(C)=CCC/C(C)=C/Cc1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000005854064 204154586 /nfs/dbraw/zinc/15/45/86/204154586.db2.gz LUWBCNVXYBOLTM-SFQUDFHCSA-N -1 0 390.479 6.106 10 0 in-vitro GKAERM Cc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)[O-])cc4)c23)cc1C ZINC000020326510 207188341 /nfs/dbraw/zinc/18/83/41/207188341.db2.gz DNVBBQIOSDEMAR-UHFFFAOYSA-N -1 0 375.453 5.417 10 0 GKAERM Cc1sc(NC(=O)/C=C/c2ccc(F)cc2)c(C(=O)[O-])c1-c1ccccc1 ZINC000020334487 207188699 /nfs/dbraw/zinc/18/86/99/207188699.db2.gz OBHKXHHJMVIQMP-FMIVXFBMSA-N -1 0 381.428 5.213 10 0 GKAERM C[C@@H](Cc1ccccc1)Oc1cccc(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000090767815 208114970 /nfs/dbraw/zinc/11/49/70/208114970.db2.gz HHWNNRWQOZHXHL-HNNXBMFYSA-N -1 0 381.859 5.308 10 0 GKAERM O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccccc1)C1=C(N2)C(=Cc2ccccc2)CCC1 ZINC000101652576 208395537 /nfs/dbraw/zinc/39/55/37/208395537.db2.gz KICWFUSFTZQTGX-FLXZHSAZSA-N -1 0 399.519 5.511 10 0 GKAERM Cc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)[O-])c4)c23)c(C)c1 ZINC000020326629 210328271 /nfs/dbraw/zinc/32/82/71/210328271.db2.gz FYPCGFRLAIVMCM-UHFFFAOYSA-N -1 0 375.453 5.417 10 0 GKAERM Cc1ccc(COc2ccc(-c3cc(C(=O)[O-])c4cc(C)ccc4n3)cc2)cc1 ZINC000004227665 220695215 /nfs/dbraw/zinc/69/52/15/220695215.db2.gz IMBBZWPJMSYEKP-UHFFFAOYSA-N -1 0 383.447 5.796 10 0 GKAERM Cc1sc(NC(=O)Cc2ccc(F)cc2)c(C(=O)[O-])c1-c1ccc(C)cc1 ZINC000020334579 221482289 /nfs/dbraw/zinc/48/22/89/221482289.db2.gz TWZUSCRYEPQYHN-UHFFFAOYSA-N -1 0 383.444 5.050 10 0 GKAERM CC(C)c1ccc(-c2csc(NC(=O)c3ccc(F)cc3)c2C(=O)[O-])cc1 ZINC000020334347 221482642 /nfs/dbraw/zinc/48/26/42/221482642.db2.gz VHCFLLZBJQARRB-UHFFFAOYSA-N -1 0 383.444 5.628 10 0 GKAERM O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(Cl)ccc1[O-] ZINC000136902405 136192974 /nfs/dbraw/zinc/19/29/74/136192974.db2.gz RMTDBZADHBLHEI-UHFFFAOYSA-N -1 0 398.812 5.307 10 0 GKAERM O=C([O-])CSc1cc(-c2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073695713 222270956 /nfs/dbraw/zinc/27/09/56/222270956.db2.gz SBHROWDDFYFWSE-UHFFFAOYSA-N -1 0 390.386 5.006 10 0 GKAERM O=C([O-])c1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3F)n2)cc1 ZINC000073683173 526379853 /nfs/dbraw/zinc/37/98/53/526379853.db2.gz VPIMCHLQHWBLOK-UHFFFAOYSA-N -1 0 385.398 5.392 10 0 GKAERM O=C([O-])c1ccc(Nc2cc(-c3ccccc3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073683372 526380035 /nfs/dbraw/zinc/38/00/35/526380035.db2.gz XAMLXDFOKHCVIS-UHFFFAOYSA-N -1 0 385.398 5.392 10 0 GKAERM O=C([O-])COc1cc(-c2ccccc2)nc(Nc2ccc(-c3ccccc3)cc2)n1 ZINC000073698069 527616219 /nfs/dbraw/zinc/61/62/19/527616219.db2.gz MHFJXWAKJXVCPB-UHFFFAOYSA-N -1 0 397.434 5.018 10 0 GKAERM C[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000001842649 209229270 /nfs/dbraw/zinc/22/92/70/209229270.db2.gz WGDADRBTCPGSDG-SNVBAGLBSA-N -1 0 394.279 5.881 10 0 in-man GKAERM CCc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)[O-])c4)c23)cc1 ZINC000001930643 212259817 /nfs/dbraw/zinc/25/98/17/212259817.db2.gz ZFOHKKVTISRIJA-UHFFFAOYSA-N -1 0 375.453 5.363 10 0 GKAERM CC(C)(C)c1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2Cl)C(=O)[O-])cc1 ZINC000004226138 204033060 /nfs/dbraw/zinc/03/30/60/204033060.db2.gz SEHBMNLHOUSDKU-LICLKQGHSA-N -1 0 392.282 5.146 10 0 GKAERM O=c1c2ccc([O-])cc2oc(C(F)(F)F)c1Oc1cc(Cl)ccc1Cl ZINC000004227877 204033112 /nfs/dbraw/zinc/03/31/12/204033112.db2.gz TTYUZJVVDZDCFA-UHFFFAOYSA-N -1 0 391.128 5.617 10 0 GKAERM O=C([O-])c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000006804234 204208420 /nfs/dbraw/zinc/20/84/20/204208420.db2.gz PRVIDGRUYCUXKG-MSICBTANSA-N -1 0 398.300 5.444 10 0 GKAERM Cc1cccc(C(C)(C)C)c1OCc1ccc(-c2nc(CC(=O)[O-])cs2)cc1 ZINC000005592491 206621206 /nfs/dbraw/zinc/62/12/06/206621206.db2.gz GYLZIJCCEQASNY-UHFFFAOYSA-N -1 0 395.524 5.622 10 0 GKAERM CCCCc1ccc(-c2ccc3c(c2)[nH]c2c3Cc3cc(C(=O)[O-])ccc3-2)cc1 ZINC000034892838 210670066 /nfs/dbraw/zinc/67/00/66/210670066.db2.gz JAPYKMPFTWTYIJ-UHFFFAOYSA-N -1 0 381.475 6.447 10 0 GKAERM Cc1sc(NC(=O)CCc2ccc(C)cc2)c(C(=O)[O-])c1-c1ccccc1 ZINC000020334478 207188693 /nfs/dbraw/zinc/18/86/93/207188693.db2.gz OPJSLDUPJSZDNI-UHFFFAOYSA-N -1 0 379.481 5.301 10 0 GKAERM O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000090484834 208111916 /nfs/dbraw/zinc/11/19/16/208111916.db2.gz CYUSXNGEQPNEHC-UHFFFAOYSA-N -1 0 386.234 5.182 10 0 GKAERM O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cc(Cl)ccc1[O-] ZINC000090485082 208114312 /nfs/dbraw/zinc/11/43/12/208114312.db2.gz BOCFLVKEEWPAIK-UHFFFAOYSA-N -1 0 399.686 5.728 10 0 GKAERM Cc1[n-]n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000104504878 208431847 /nfs/dbraw/zinc/43/18/47/208431847.db2.gz ZOOFBWDEJXDLTF-SFHVURJKSA-N -1 0 399.277 5.835 10 0 GKAERM CC(C)c1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)[O-])cc1 ZINC000020334341 210328737 /nfs/dbraw/zinc/32/87/37/210328737.db2.gz CCCQFBXDGQTNOH-UHFFFAOYSA-N -1 0 383.444 5.628 10 0 GKAERM Cc1nc(-c2ccc(COc3ccccc3C(C)(C)C)cc2)sc1C(=O)[O-] ZINC000005592521 220885180 /nfs/dbraw/zinc/88/51/80/220885180.db2.gz VARFBKRFHCAKFQ-UHFFFAOYSA-N -1 0 381.497 5.693 10 0 GKAERM O=C([O-])c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccccc1 ZINC000020335797 221483951 /nfs/dbraw/zinc/48/39/51/221483951.db2.gz JBPNEQYJOSBTMG-UHFFFAOYSA-N -1 0 377.465 5.244 10 0 GKAERM CCc1cc(Oc2ccc(C(=O)[O-])cc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073682785 523842524 /nfs/dbraw/zinc/84/25/24/523842524.db2.gz BQBGGVSKGBVBLG-UHFFFAOYSA-N -1 0 388.345 5.215 10 0 GKAERM Cc1ccc(-c2nc(Oc3ccc(C(=O)[O-])cc3)cc(-c3ccccc3)n2)cc1 ZINC000073682305 525818043 /nfs/dbraw/zinc/81/80/43/525818043.db2.gz TUKGZCSMKQVCGB-UHFFFAOYSA-N -1 0 382.419 5.610 10 0 GKAERM Cc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccccc3)n2)cc1 ZINC000073683542 525819076 /nfs/dbraw/zinc/81/90/76/525819076.db2.gz PEUFUGZZYRXUQZ-UHFFFAOYSA-N -1 0 381.435 5.561 10 0 GKAERM O=C([O-])c1ccc(Nc2cc(-c3ccccc3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073683142 526380008 /nfs/dbraw/zinc/38/00/08/526380008.db2.gz TZXMBPPHERKUPU-UHFFFAOYSA-N -1 0 385.398 5.392 10 0 GKAERM O=C([O-])c1ccc(Oc2cc(-c3ccccc3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073682371 526381917 /nfs/dbraw/zinc/38/19/17/526381917.db2.gz HONQWNYSAMGZOC-UHFFFAOYSA-N -1 0 386.382 5.440 10 0 GKAERM [O-]c1cc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1Cl ZINC000004655052 560199493 /nfs/dbraw/zinc/19/94/93/560199493.db2.gz RKIONRVDQIIZMY-UHFFFAOYSA-N -1 0 376.881 6.980 10 0 in-vitro GKAERM [O-]c1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl ZINC000004655054 560199519 /nfs/dbraw/zinc/19/95/19/560199519.db2.gz DAGZTNVPVSJCJP-UHFFFAOYSA-N -1 0 376.881 6.980 10 0 in-vitro GKAERM CCCCC[C@H](O)c1ccc([C@@H]2CCC(=O)[C@@H]2CCCCCCC(=O)[O-])cc1 ZINC000014952796 560227697 /nfs/dbraw/zinc/22/76/97/560227697.db2.gz XMQKDOCUWFCMEJ-BDTNDASRSA-N -1 0 388.548 5.788 10 0 in-vitro GKAERM CC(C)(C)OC(=O)N[C@H](c1ccc(Oc2ccccc2)cc1)C(C)(C)C(=O)[O-] ZINC000536960307 570470994 /nfs/dbraw/zinc/47/09/94/570470994.db2.gz XZZLFARLTSYRMI-GOSISDBHSA-N -1 0 385.460 5.156 10 0 GKAERM CC(C)(C)c1ccc([C@H](NC(=O)OCc2ccccc2)C(C)(C)C(=O)[O-])cc1 ZINC000536959666 570794897 /nfs/dbraw/zinc/79/48/97/570794897.db2.gz QQGSHUUSDIVQHZ-IBGZPJMESA-N -1 0 383.488 5.062 10 0 GKAERM CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccccc2)c(C(=O)[O-])c1O ZINC000015120539 291144500 /nfs/dbraw/zinc/14/45/00/291144500.db2.gz WHNBKYRXAOMPAE-VSMNQWMWSA-N -1 0 392.495 6.202 10 0 GKAERM O=C([O-])c1c(O)cccc1CCCCCCCCCCCCc1ccccc1 ZINC000014503437 291150457 /nfs/dbraw/zinc/15/04/57/291150457.db2.gz IYAGAWGPLSSYQI-UHFFFAOYSA-N -1 0 382.544 6.777 10 0 biogenic,in-vitro GKAERM C[C@H](Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000001842648 209228444 /nfs/dbraw/zinc/22/84/44/209228444.db2.gz WGDADRBTCPGSDG-JTQLQIEISA-N -1 0 394.279 5.881 10 0 in-man GKAERM [O-]c1c(/C=C(\c2nc3ccccc3[nH]2)c2ccccc2)ccc(Cl)c1Cl ZINC000005635318 204145028 /nfs/dbraw/zinc/14/50/28/204145028.db2.gz XJZXIMREZGZFAT-QINSGFPZSA-N -1 0 381.262 6.164 10 0 GKAERM CC(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)[O-])CCCCC3)cc1 ZINC000020334965 204711948 /nfs/dbraw/zinc/71/19/48/204711948.db2.gz QILVKVPINTXXEF-JLHYYAGUSA-N -1 0 383.513 5.491 10 0 GKAERM Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)[O-])c1 ZINC000059570254 205177849 /nfs/dbraw/zinc/17/78/49/205177849.db2.gz CRHVDPHBIBYCLD-HXUWFJFHSA-N -1 0 388.463 5.500 10 0 GKAERM O=C([O-])CCCSc1nc2ccccc2n1Cc1cccc2ccccc21 ZINC000001908276 206292368 /nfs/dbraw/zinc/29/23/68/206292368.db2.gz ASUHOMGTZLJQAK-UHFFFAOYSA-N -1 0 376.481 5.195 10 0 GKAERM O=C([O-])c1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c32)c1 ZINC000005660044 206624587 /nfs/dbraw/zinc/62/45/87/206624587.db2.gz RQZUCMUNQZBEIX-UHFFFAOYSA-N -1 0 381.844 5.454 10 0 GKAERM Cc1ccc(NC(=O)c2cc(Cl)ccc2[O-])cc1OCCc1ccccc1 ZINC000090484926 211188702 /nfs/dbraw/zinc/18/87/02/211188702.db2.gz LZADJJKSFDPSTM-UHFFFAOYSA-N -1 0 381.859 5.228 10 0 GKAERM Cc1cccc(OCCc2ccccc2)c1NC(=O)c1cc(Cl)ccc1[O-] ZINC000090484861 211187506 /nfs/dbraw/zinc/18/75/06/211187506.db2.gz XTIZVHDOJUXRAX-UHFFFAOYSA-N -1 0 381.859 5.228 10 0 GKAERM Cc1sc2ncnc(Nc3ccc(CC(=O)[O-])cc3)c2c1-c1ccccc1 ZINC000020326276 207188708 /nfs/dbraw/zinc/18/87/08/207188708.db2.gz CPDCGXCCOUMYHH-UHFFFAOYSA-N -1 0 375.453 5.037 10 0 GKAERM O=C([O-])Cc1ccccc1[S@@](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl ZINC000028768010 207348090 /nfs/dbraw/zinc/34/80/90/207348090.db2.gz KCQCVAQZJAEWDC-QFIPXVFZSA-N -1 0 398.094 5.094 10 0 GKAERM CC(C)(C)[C@H]1CCc2c(sc3ncnc(Nc4ccc(C(=O)[O-])cc4)c32)C1 ZINC000020326568 210329141 /nfs/dbraw/zinc/32/91/41/210329141.db2.gz MMMKBFSPIOPJOY-ZDUSSCGKSA-N -1 0 381.501 5.284 10 0 GKAERM CC(C)c1ccc(-c2csc(NC(=O)Cc3ccccc3)c2C(=O)[O-])cc1 ZINC000020334349 210329148 /nfs/dbraw/zinc/32/91/48/210329148.db2.gz CLJYYKKLCOERFW-UHFFFAOYSA-N -1 0 379.481 5.418 10 0 GKAERM Cc1sc2ncnc(Nc3cccc(C(=O)[O-])c3)c2c1-c1ccc(C)cc1 ZINC000020326541 210328730 /nfs/dbraw/zinc/32/87/30/210328730.db2.gz OJFFNHMAVLUJMS-UHFFFAOYSA-N -1 0 375.453 5.417 10 0 GKAERM Cc1oc2cc([O-])ccc2c(=O)c1Oc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000004227886 220695041 /nfs/dbraw/zinc/69/50/41/220695041.db2.gz ZKIATNQFUPBGEC-UHFFFAOYSA-N -1 0 386.447 5.925 10 0 GKAERM O=C([O-])c1ccc2c(c1)[C@@H]1[C@@H]([C@@H]3CC[C@H]1C3)[C@H](c1cccc(Br)c1)N2 ZINC000006804233 220963975 /nfs/dbraw/zinc/96/39/75/220963975.db2.gz PRVIDGRUYCUXKG-RMXLQIEMSA-N -1 0 398.300 5.444 10 0 GKAERM CC(C)c1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)[O-])cc1 ZINC000020334344 221481924 /nfs/dbraw/zinc/48/19/24/221481924.db2.gz AVYNVPDYPPKZOT-UHFFFAOYSA-N -1 0 383.444 5.628 10 0 GKAERM Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)[O-])c1 ZINC000059570253 222058536 /nfs/dbraw/zinc/05/85/36/222058536.db2.gz CRHVDPHBIBYCLD-FQEVSTJZSA-N -1 0 388.463 5.500 10 0 GKAERM CCCCc1ccc(Nc2nc(OCC(=O)[O-])cc(-c3cccc(C)c3)n2)cc1 ZINC000073697910 521285174 /nfs/dbraw/zinc/28/51/74/521285174.db2.gz XVSMKUPAYOCBQA-UHFFFAOYSA-N -1 0 391.471 5.002 10 0 GKAERM Cc1ccc(-c2nc(Oc3ccc(C(=O)[O-])cc3)cc(-c3ccccn3)n2)cc1 ZINC000073682318 525817462 /nfs/dbraw/zinc/81/74/62/525817462.db2.gz QFFLYCOGMRPPAD-UHFFFAOYSA-N -1 0 383.407 5.005 10 0 GKAERM O=C([O-])c1cccc(Nc2cc(-c3ccccc3)nc(-c3ccc(F)cc3)n2)c1 ZINC000073683782 526393637 /nfs/dbraw/zinc/39/36/37/526393637.db2.gz FAVLEOHGELFKBF-UHFFFAOYSA-N -1 0 385.398 5.392 10 0 GKAERM CC1(C)CCC(C)(C)c2cc([C@H]3CCCc4oc(/C=C/C(=O)[O-])cc43)ccc21 ZINC000003991534 560193154 /nfs/dbraw/zinc/19/31/54/560193154.db2.gz WRWCAQNPEXYGJK-SXAWMYDMSA-N -1 0 378.512 6.195 10 0 in-vitro GKAERM O=C([O-])c1cc(-c2ccc3ccccc3n2)nc2cc3c(cc21)-c1ccccc1C3 ZINC000003175473 570331490 /nfs/dbraw/zinc/33/14/90/570331490.db2.gz VDJNDVKNAUWKQY-UHFFFAOYSA-N -1 0 388.426 5.719 10 0 GKAERM CC(C)(C)OC(=O)N[C@@H](c1ccc(Oc2ccccc2)cc1)C(C)(C)C(=O)[O-] ZINC000536960310 570794804 /nfs/dbraw/zinc/79/48/04/570794804.db2.gz XZZLFARLTSYRMI-SFHVURJKSA-N -1 0 385.460 5.156 10 0 GKAERM CC(C)(C)c1ccc([C@@H](NC(=O)OCc2ccccc2)C(C)(C)C(=O)[O-])cc1 ZINC000536959670 570794881 /nfs/dbraw/zinc/79/48/81/570794881.db2.gz QQGSHUUSDIVQHZ-LJQANCHMSA-N -1 0 383.488 5.062 10 0 GKAERM O=C([O-])CCC[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240543 570974014 /nfs/dbraw/zinc/97/40/14/570974014.db2.gz MWNBROQRGRUTDS-KRWDZBQOSA-N -1 0 393.483 5.045 10 0 GKAERM CCCCCC[C@@]1(CCCCCCCCCCC(=O)[O-])OCC(C)(C)N1O ZINC000005820513 209616158 /nfs/dbraw/zinc/61/61/58/209616158.db2.gz SXAPWGVGMOSGBF-QFIPXVFZSA-N -1 0 385.589 6.139 10 0 GKAERM CC1=C(C)[C@H](CC[C@H](C)C(=O)[O-])[C@](C)(COc2ccc3ccc(=O)oc3c2)CC1 ZINC000299754674 212031804 /nfs/dbraw/zinc/03/18/04/212031804.db2.gz GFUKNFFFEGYQPX-YFBXQHAESA-N -1 0 398.499 5.425 10 0 GKAERM Cc1ccc(Oc2c(=O)c3ccc([O-])cc3oc2C(F)(F)F)c(C(C)(C)C)c1 ZINC000004227873 204032402 /nfs/dbraw/zinc/03/24/02/204032402.db2.gz FLRNKDRWAPNXNT-UHFFFAOYSA-N -1 0 392.373 5.916 10 0 GKAERM CC(C)(C)c1ccccc1Oc1c(=O)c2ccc([O-])cc2oc1C(F)(F)F ZINC000004227911 204033302 /nfs/dbraw/zinc/03/33/02/204033302.db2.gz ZXOJMZBOQWJORN-UHFFFAOYSA-N -1 0 378.346 5.607 10 0 GKAERM Cc1sc2ncnc(Nc3ccc(C(=O)[O-])cc3)c2c1-c1ccc(C)cc1 ZINC000020326546 204712136 /nfs/dbraw/zinc/71/21/36/204712136.db2.gz JAQMTRJXWFSJCK-UHFFFAOYSA-N -1 0 375.453 5.417 10 0 GKAERM O=C([O-])c1ccccc1Nc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000039127653 205040486 /nfs/dbraw/zinc/04/04/86/205040486.db2.gz NQZRWYBRZHVMHL-UHFFFAOYSA-N -1 0 388.250 6.014 10 0 GKAERM O=C([O-])c1ccc(-c2ccc(-c3cc4c(o3)c(F)ccc4C(F)(F)F)[nH]2)cc1 ZINC000000583260 206308406 /nfs/dbraw/zinc/30/84/06/206308406.db2.gz PTZJPBKONHRZDD-UHFFFAOYSA-N -1 0 389.304 5.951 10 0 GKAERM [O-]c1ccccc1-c1nc(/C=C\c2c[nH]c3ccccc23)nc(-c2ccccc2)n1 ZINC000096459544 211341182 /nfs/dbraw/zinc/34/11/82/211341182.db2.gz HGQPCPHJXPXMIZ-PFONDFGASA-N -1 0 390.446 5.563 10 0 GKAERM Cc1c(NC(=O)c2cc(Cl)ccc2[O-])cccc1OCCc1ccccc1 ZINC000090485051 211188673 /nfs/dbraw/zinc/18/86/73/211188673.db2.gz PDJLVRFJUJZVTO-UHFFFAOYSA-N -1 0 381.859 5.228 10 0 GKAERM CCCCOc1ccc(OCCCC)c(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000090447607 211187435 /nfs/dbraw/zinc/18/74/35/211187435.db2.gz YSZSRQOMCASJHI-UHFFFAOYSA-N -1 0 391.895 5.656 10 0 GKAERM O=C([O-])c1c(NC(=O)/C=C/c2ccc(Cl)cc2)sc2c1CCCCC2 ZINC000020334963 207189128 /nfs/dbraw/zinc/18/91/28/207189128.db2.gz DPFFBZGGNGUXTE-DHZHZOJOSA-N -1 0 375.877 5.021 10 0 GKAERM CC(C)CC(=O)Nc1nc(-c2ccc(-c3ccc(C(=O)[O-])cc3)s2)cs1 ZINC000027913726 207331778 /nfs/dbraw/zinc/33/17/78/207331778.db2.gz CGQXBVKDHAQARD-UHFFFAOYSA-N -1 0 386.498 5.221 10 0 GKAERM Cc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)[O-])cc4)c23)c(C)c1 ZINC000020326635 210330007 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GKAERM O=C([O-])c1cc2cccnc2c(-c2cccc(Br)c2)c1C(F)(F)F ZINC000521400036 570668555 /nfs/dbraw/zinc/66/85/55/570668555.db2.gz TUTXTFBVVVSHIV-UHFFFAOYSA-N -1 0 396.162 5.381 10 0 GKAERM CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000000967864 209284726 /nfs/dbraw/zinc/28/47/26/209284726.db2.gz RGGJEENSFLRVRP-UHFFFAOYSA-N -1 0 390.479 5.889 10 0 in-vitro GKAERM COc1ccc(CCc2c3cc(CC(=O)[O-])ccc3[nH]c2-c2ccccc2)cc1 ZINC000000602332 203840004 /nfs/dbraw/zinc/84/00/04/203840004.db2.gz YZLHLVJLTOPOHC-UHFFFAOYSA-N -1 0 385.463 5.256 10 0 GKAERM Cc1oc2cc([O-])ccc2c(=O)c1Oc1ccc(C(C)(C)C)cc1C(C)(C)C ZINC000004227933 204033274 /nfs/dbraw/zinc/03/32/74/204033274.db2.gz LQOPJQJRWIVHAF-UHFFFAOYSA-N -1 0 380.484 6.194 10 0 GKAERM Cc1nc(-c2ccc(COc3ccc(Cl)cc3Cl)cc2)sc1C(=O)[O-] ZINC000005592523 204142151 /nfs/dbraw/zinc/14/21/51/204142151.db2.gz DPRHMLYOICAPHE-UHFFFAOYSA-N -1 0 394.279 5.703 10 0 GKAERM O=C([O-])c1ccccc1Nc1ccc(OCc2ccccc2)c(C(F)(F)F)c1 ZINC000039123567 205040410 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O=C([O-])CC1=C/C(=C\c2cccc(-c3ccc(F)cc3)n2)c2ccc(F)cc21 ZINC000084711777 208099235 /nfs/dbraw/zinc/09/92/35/208099235.db2.gz PDNYHTZNTYDSQK-RVDMUPIBSA-N -1 0 375.374 5.439 10 0 GKAERM O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(Cl)ccc1[O-] ZINC000090484901 208111874 /nfs/dbraw/zinc/11/18/74/208111874.db2.gz RTMWXFHIEURUEK-UHFFFAOYSA-N -1 0 394.574 5.079 10 0 GKAERM CC(C)(C)[C@@H]1CCc2c(sc3ncnc(Nc4cccc(C(=O)[O-])c4)c32)C1 ZINC000020326551 210329044 /nfs/dbraw/zinc/32/90/44/210329044.db2.gz SLIOOFLHLIRSDV-CYBMUJFWSA-N -1 0 381.501 5.284 10 0 GKAERM O=C([O-])c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1cccs1 ZINC000020335794 210329194 /nfs/dbraw/zinc/32/91/94/210329194.db2.gz APJWXWGKSQTVOX-UHFFFAOYSA-N -1 0 383.494 5.306 10 0 GKAERM C[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)c(Cl)c3)c2C(=O)[O-])C1 ZINC000020333647 210328874 /nfs/dbraw/zinc/32/88/74/210328874.db2.gz IJZHQYVIUKQMOS-QMMMGPOBSA-N -1 0 384.284 5.130 10 0 GKAERM Cc1nc2scc(-c3ccc(F)cc3)c2c(Nc2cccc(C(=O)[O-])c2)n1 ZINC000020327011 210328226 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398.418 5.310 10 0 GKAERM CCc1cc(Nc2ccc(C(=O)[O-])cc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073683349 523825286 /nfs/dbraw/zinc/82/52/86/523825286.db2.gz BIRWHDGZHLOPEH-UHFFFAOYSA-N -1 0 387.361 5.167 10 0 GKAERM Cc1ccc(-c2nc(Oc3ccc(C(=O)[O-])cc3)cc(-c3cccnc3)n2)cc1 ZINC000073682313 525817675 /nfs/dbraw/zinc/81/76/75/525817675.db2.gz JJYSCCJZOVBSFO-UHFFFAOYSA-N -1 0 383.407 5.005 10 0 GKAERM Cc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3ccccc3)n2)cc1 ZINC000073683129 525817865 /nfs/dbraw/zinc/81/78/65/525817865.db2.gz YKWSRVCVUCOHFR-UHFFFAOYSA-N -1 0 381.435 5.561 10 0 GKAERM CC(C)=CCC/C(C)=C/Cc1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O ZINC000001532297 560181698 /nfs/dbraw/zinc/18/16/98/560181698.db2.gz ZGOCQRKXVIGZMZ-SFQUDFHCSA-N -1 0 390.479 6.106 10 0 in-vitro GKAERM CC(C)=CCc1c(O)c(C(=O)C(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000005359229 560201412 /nfs/dbraw/zinc/20/14/12/560201412.db2.gz IWUNXYBEJCJQHB-UHFFFAOYSA-N -1 0 392.451 5.219 10 0 biogenic,in-vitro GKAERM CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(CC(=O)[O-])CCCCC1 ZINC000114533629 570649001 /nfs/dbraw/zinc/64/90/01/570649001.db2.gz SQKZVADJMFXLBB-UHFFFAOYSA-N -1 0 393.483 5.045 10 0 GKAERM O=C([O-])[C@@H](CCCc1ccccc1)Oc1ccccc1OCc1ccccc1 ZINC000498051099 570905004 /nfs/dbraw/zinc/90/50/04/570905004.db2.gz QCCNGXAHIGEJIA-HSZRJFAPSA-N -1 0 376.452 5.121 10 0 GKAERM O=C([O-])c1cc(-c2ccccc2)nn1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000001415884 209326678 /nfs/dbraw/zinc/32/66/78/209326678.db2.gz TUBDXFKQGZSWAQ-UHFFFAOYSA-N -1 0 381.844 5.014 10 0 GKAERM CC(C)(C)c1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)[O-])cc1 ZINC000004226117 204032647 /nfs/dbraw/zinc/03/26/47/204032647.db2.gz DSOGYPVJZIPELG-HMMYKYKNSA-N -1 0 379.500 5.137 10 0 GKAERM O=C([O-])CCC(=O)OCCc1cc(-c2cccs2)sc1-c1cccs1 ZINC000038346176 204298687 /nfs/dbraw/zinc/29/86/87/204298687.db2.gz MKUVOMBJJZPMNL-UHFFFAOYSA-N -1 0 392.523 5.156 10 0 GKAERM Cc1sc(NC(=O)/C=C/c2ccc(C)cc2)c(C(=O)[O-])c1-c1ccccc1 ZINC000020334492 204711639 /nfs/dbraw/zinc/71/16/39/204711639.db2.gz WKILVRIKQUBZEX-OUKQBFOZSA-N -1 0 377.465 5.382 10 0 GKAERM O=C([O-])c1ccc(Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1 ZINC000217024729 211746599 /nfs/dbraw/zinc/74/65/99/211746599.db2.gz BJJZOJUDLHDVAG-UHFFFAOYSA-N -1 0 393.752 5.258 10 0 GKAERM COC(=O)c1ccc2c(c1)n(CC(=O)[O-])c(-c1ccccc1)c2C1CCCCC1 ZINC000098178765 211379901 /nfs/dbraw/zinc/37/99/01/211379901.db2.gz XHLAADIRLVRSFF-UHFFFAOYSA-N -1 0 391.467 5.227 10 0 GKAERM Cc1c(NC(=O)c2cc(Cl)ccc2[O-])cc(C(F)(F)F)cc1C(F)(F)F ZINC000095594148 211279950 /nfs/dbraw/zinc/27/99/50/211279950.db2.gz FDZOZGZZOBAWRI-UHFFFAOYSA-N -1 0 397.702 5.644 10 0 GKAERM Cc1ccc(CCOc2cccc(NC(=O)c3cc(Cl)ccc3[O-])c2)cc1 ZINC000090378284 211188179 /nfs/dbraw/zinc/18/81/79/211188179.db2.gz KNRSMTSRRVBKIG-UHFFFAOYSA-N -1 0 381.859 5.228 10 0 GKAERM O=C(Nc1cccc(OCCc2cccc(F)c2)c1)c1cc(Cl)ccc1[O-] ZINC000090558586 211187166 /nfs/dbraw/zinc/18/71/66/211187166.db2.gz GQPQXJCXGADOLO-UHFFFAOYSA-N -1 0 385.822 5.059 10 0 GKAERM Cc1ccc(-c2c3ccccc3c(=O)n(Cc3ccccc3)c2C(=O)[O-])cc1C ZINC000006916988 206693911 /nfs/dbraw/zinc/69/39/11/206693911.db2.gz QLBANSVUDMFZEI-UHFFFAOYSA-N -1 0 383.447 5.032 10 0 GKAERM O=C([O-])c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)C1CCCCC1 ZINC000020335783 207188331 /nfs/dbraw/zinc/18/83/31/207188331.db2.gz GSRHUDYIBWSHEF-UHFFFAOYSA-N -1 0 383.513 5.511 10 0 GKAERM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1[O-] ZINC000090624096 208114430 /nfs/dbraw/zinc/11/44/30/208114430.db2.gz MIFXBNFNNPOWOG-UHFFFAOYSA-N -1 0 383.675 5.336 10 0 GKAERM O=C(Nc1ccc(Br)cc1C(F)(F)F)c1cc(Cl)ccc1[O-] ZINC000090549027 208115352 /nfs/dbraw/zinc/11/53/52/208115352.db2.gz VHLYPJFMXZOFRJ-UHFFFAOYSA-N -1 0 394.574 5.079 10 0 GKAERM O=C([O-])c1cc(Nc2ncnc3sc(-c4ccccc4)cc32)ccc1Cl ZINC000020326379 210329278 /nfs/dbraw/zinc/32/92/78/210329278.db2.gz WCCUIXARYFXAIY-UHFFFAOYSA-N -1 0 381.844 5.454 10 0 GKAERM Cc1ccc(CCC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)[O-])cc1 ZINC000020334175 210329030 /nfs/dbraw/zinc/32/90/30/210329030.db2.gz LSRNBUSSMYWSLW-UHFFFAOYSA-N -1 0 379.481 5.301 10 0 GKAERM Cc1sc2ncnc(Nc3cc(C(=O)[O-])ccc3C)c2c1-c1ccccc1 ZINC000020326264 221482633 /nfs/dbraw/zinc/48/26/33/221482633.db2.gz FBULRTMOTJRXLM-UHFFFAOYSA-N -1 0 375.453 5.417 10 0 GKAERM Cc1ccc(-c2nc(Oc3ccc(C(=O)[O-])cc3)cc(-c3ccncc3)n2)cc1 ZINC000073682310 525818229 /nfs/dbraw/zinc/81/82/29/525818229.db2.gz WDDCRBVMSHPNOV-UHFFFAOYSA-N -1 0 383.407 5.005 10 0 GKAERM O=C([O-])[C@H](CCCc1ccccc1)Oc1ccccc1OCc1ccccc1 ZINC000498051100 570905229 /nfs/dbraw/zinc/90/52/29/570905229.db2.gz QCCNGXAHIGEJIA-QHCPKHFHSA-N -1 0 376.452 5.121 10 0 GKAERM CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)NCCCC(=O)[O-] ZINC000306146532 222804580 /nfs/dbraw/zinc/80/45/80/222804580.db2.gz JKUDIEXTAYKJNX-LIJGZOPESA-N -1 0 389.580 6.113 10 0 GKAERM CCCCCOc1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1OCC ZINC000004227692 209472599 /nfs/dbraw/zinc/47/25/99/209472599.db2.gz NVQNLETZIYUDLU-UHFFFAOYSA-N -1 0 393.483 5.876 10 0 GKAERM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2N=C1[O-] ZINC000090623662 212152516 /nfs/dbraw/zinc/15/25/16/212152516.db2.gz CVECRNOOZGFPHM-UHFFFAOYSA-N -1 0 388.267 5.163 10 0 GKAERM CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)NCCCC(=O)[O-] ZINC000090427566 212059180 /nfs/dbraw/zinc/05/91/80/212059180.db2.gz JKUDIEXTAYKJNX-BJCBFJDFSA-N -1 0 389.580 6.113 10 0 GKAERM CCCCCOc1ccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)cc1OCC ZINC000004227646 204032888 /nfs/dbraw/zinc/03/28/88/204032888.db2.gz GMODCNNZSXNXMC-UHFFFAOYSA-N -1 0 393.483 5.876 10 0 GKAERM Cc1sc2ncnc(Nc3ccc(C(=O)[O-])cc3)c2c1-c1ccc(F)cc1 ZINC000020326391 204712780 /nfs/dbraw/zinc/71/27/80/204712780.db2.gz LEJSHQTWSWMMRF-UHFFFAOYSA-N -1 0 379.416 5.248 10 0 GKAERM CCc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)[O-])cc4)c23)cc1 ZINC000001930642 206394445 /nfs/dbraw/zinc/39/44/45/206394445.db2.gz KLPNDPSAZAKPFJ-UHFFFAOYSA-N -1 0 375.453 5.363 10 0 GKAERM Cc1cccc(CCOc2cccc(NC(=O)c3cc(Cl)ccc3[O-])c2)c1 ZINC000090398001 211188429 /nfs/dbraw/zinc/18/84/29/211188429.db2.gz VKNAJTJSJQTTBJ-UHFFFAOYSA-N -1 0 381.859 5.228 10 0 GKAERM CCc1ccc(-c2csc(NC(=O)c3ccc(C)c(C)c3)c2C(=O)[O-])cc1 ZINC000020334260 207188070 /nfs/dbraw/zinc/18/80/70/207188070.db2.gz PXDMGXQKCCJGDV-UHFFFAOYSA-N -1 0 379.481 5.545 10 0 GKAERM Cc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)[O-])cc1 ZINC000020334188 210329900 /nfs/dbraw/zinc/32/99/00/210329900.db2.gz HAXIMFQOCPWNFH-FMIVXFBMSA-N -1 0 377.465 5.382 10 0 GKAERM Cc1cccc(C(=O)Nc2scc(-c3ccc(C(C)C)cc3)c2C(=O)[O-])c1 ZINC000020334336 210328859 /nfs/dbraw/zinc/32/88/59/210328859.db2.gz GVYZZXFYQGEOGH-UHFFFAOYSA-N -1 0 379.481 5.797 10 0 GKAERM Cc1ccc(-c2csc3ncnc(Nc4cc(C(=O)[O-])ccc4C)c23)cc1 ZINC000020326344 210328605 /nfs/dbraw/zinc/32/86/05/210328605.db2.gz UXFPVVCCRHJOBR-UHFFFAOYSA-N -1 0 375.453 5.417 10 0 GKAERM Cc1sc(NC(=O)CCc2ccccc2)c(C(=O)[O-])c1-c1ccc(C)cc1 ZINC000020334582 210328324 /nfs/dbraw/zinc/32/83/24/210328324.db2.gz IGKRUPWEYNIPQK-UHFFFAOYSA-N -1 0 379.481 5.301 10 0 GKAERM O=C([O-])c1ccc(-c2ccc3cc(C45CC6CC(CC(C6)C4)C5)c(O)cc3c2)cc1 ZINC000013831230 221292034 /nfs/dbraw/zinc/29/20/34/221292034.db2.gz YSGDXEKQTNMRQN-UHFFFAOYSA-N -1 0 398.502 6.378 10 0 in-vitro GKAERM Cc1nc2sc(-c3ccccc3)cc2c(Nc2cc(C(=O)[O-])ccc2C)n1 ZINC000014084460 221298405 /nfs/dbraw/zinc/29/84/05/221298405.db2.gz KVMQNJSLWNAOIA-UHFFFAOYSA-N -1 0 375.453 5.417 10 0 GKAERM O=C([O-])c1ccc(Br)cc1SCc1ccc(Cl)c(Cl)c1 ZINC000073139323 222267366 /nfs/dbraw/zinc/26/73/66/222267366.db2.gz DYVJDAUIRLFBCS-UHFFFAOYSA-N -1 0 392.101 5.746 10 0 GKAERM O=C([O-])c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073682816 526382019 /nfs/dbraw/zinc/38/20/19/526382019.db2.gz SGKXNPNFGKAAJR-UHFFFAOYSA-N -1 0 386.382 5.440 10 0 GKAERM O=C([O-])c1cccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3F)n2)c1 ZINC000073683584 526393592 /nfs/dbraw/zinc/39/35/92/526393592.db2.gz BXHSKERRHJRMGF-UHFFFAOYSA-N -1 0 385.398 5.392 10 0 GKAERM Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(Nc2ccc(C(=O)[O-])cc2)c1C ZINC000073683362 526564822 /nfs/dbraw/zinc/56/48/22/526564822.db2.gz RABNOQYWQIMBGA-UHFFFAOYSA-N -1 0 387.361 5.221 10 0 GKAERM CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])c(C)[n+]([O-])c2ccccc12 ZINC000013374284 560215318 /nfs/dbraw/zinc/21/53/18/560215318.db2.gz ZNSLRZHNFFXDSE-YEFHWUCQSA-N -1 0 379.544 6.449 10 0 in-vitro GKAERM O=C([O-])c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000048522785 570659732 /nfs/dbraw/zinc/65/97/32/570659732.db2.gz FQGIQMFTWJSXSD-OAQYLSRUSA-N -1 0 376.843 5.394 10 0 GKAERM O=C([O-])c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000048522784 570659771 /nfs/dbraw/zinc/65/97/71/570659771.db2.gz FQGIQMFTWJSXSD-NRFANRHFSA-N -1 0 376.843 5.394 10 0 GKAERM O=C([O-])c1cc2cccnc2c(-c2ccccc2Br)c1C(F)(F)F ZINC000521400021 570668542 /nfs/dbraw/zinc/66/85/42/570668542.db2.gz QYVNILMRIQSFBH-UHFFFAOYSA-N -1 0 396.162 5.381 10 0 GKAERM O=C([O-])CCC[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240544 570974100 /nfs/dbraw/zinc/97/41/00/570974100.db2.gz MWNBROQRGRUTDS-QGZVFWFLSA-N -1 0 393.483 5.045 10 0 GKAERM O=c1[nH]c2cc(Cl)ccc2c([O-])c1-c1cccc(NCc2ccccc2)c1 ZINC000013775722 210090307 /nfs/dbraw/zinc/09/03/07/210090307.db2.gz OYVYVLWLPDVJIA-UHFFFAOYSA-N -1 0 376.843 5.166 10 0 GKAERM O=C([O-])c1csc(Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)n1 ZINC000090693693 209236630 /nfs/dbraw/zinc/23/66/30/209236630.db2.gz PCZSGQXMTZQROO-UHFFFAOYSA-N -1 0 379.466 5.375 10 0 GKAERM O=C([O-])c1c(O)c(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc21 ZINC000035086914 203837785 /nfs/dbraw/zinc/83/77/85/203837785.db2.gz OXHYIGFIYVMDLI-UHFFFAOYSA-N -1 0 375.811 5.626 10 0 GKAERM Cc1cccc(NCc2cn(-c3ccc(C(=O)[O-])s3)c3ccccc23)c1C ZINC000009740903 204323424 /nfs/dbraw/zinc/32/34/24/204323424.db2.gz LITDZLJAYNTKCI-UHFFFAOYSA-N -1 0 376.481 5.619 10 0 GKAERM CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C(=O)[O-])C1 ZINC000020335260 204711838 /nfs/dbraw/zinc/71/18/38/204711838.db2.gz MZUQGZVVHGQASK-SAAWKEMMSA-N -1 0 383.513 5.249 10 0 GKAERM Cc1sc(NC(=O)/C=C/c2ccccc2)c(C(=O)[O-])c1-c1ccc(C)cc1 ZINC000020334605 204712571 /nfs/dbraw/zinc/71/25/71/204712571.db2.gz JNNYLKGWSRPEBM-JLHYYAGUSA-N -1 0 377.465 5.382 10 0 GKAERM O=C([O-])C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1Br ZINC000039409764 205042089 /nfs/dbraw/zinc/04/20/89/205042089.db2.gz NPDHHRQKABGAJT-ZDUSSCGKSA-N -1 0 391.158 5.214 10 0 GKAERM O=C([O-])c1cccc(-c2cc3cc(Cl)c(Cl)cc3n2Cc2ccccc2)c1 ZINC000090686597 206299176 /nfs/dbraw/zinc/29/91/76/206299176.db2.gz SHJONTSNFXLMPW-UHFFFAOYSA-N -1 0 396.273 6.362 10 0 GKAERM CC1(C)C[C@H](c2cccc(Br)c2)Nc2c(C(=O)[O-])cc(Cl)cc21 ZINC000091691856 211204117 /nfs/dbraw/zinc/20/41/17/211204117.db2.gz PPRSZTOYNJWJLD-OAHLLOKOSA-N -1 0 394.696 5.635 10 0 GKAERM CCCCC1CCC(C(=O)Nc2sc3c(c2C(=O)[O-])CC[C@H](C)C3)CC1 ZINC000020333843 207188043 /nfs/dbraw/zinc/18/80/43/207188043.db2.gz QGUNBRWJIRPODY-NFOMZHRRSA-N -1 0 377.550 5.506 10 0 GKAERM O=C([O-])Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1 ZINC000040680300 207602596 /nfs/dbraw/zinc/60/25/96/207602596.db2.gz GSFLUFCQJVKCFD-UHFFFAOYSA-N -1 0 385.488 5.617 10 0 in-vivo GKAERM Cc1ccc(OCCc2ccccc2)c(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000090377441 208111423 /nfs/dbraw/zinc/11/14/23/208111423.db2.gz UYBQYSOAFMIGHL-UHFFFAOYSA-N -1 0 381.859 5.228 10 0 GKAERM C[C@@H](COc1cccc(NC(=O)c2cc(Cl)ccc2[O-])c1)c1ccccc1 ZINC000090485014 208112285 /nfs/dbraw/zinc/11/22/85/208112285.db2.gz MNRXZRMHFYICMD-HNNXBMFYSA-N -1 0 381.859 5.480 10 0 GKAERM Cc1nc(-c2ccc(COc3cc(C)ccc3C(C)(C)C)cc2)sc1C(=O)[O-] ZINC000005592525 220885043 /nfs/dbraw/zinc/88/50/43/220885043.db2.gz JQWJFNDTYIXDDF-UHFFFAOYSA-N -1 0 395.524 6.002 10 0 GKAERM CC(C)C(=O)c1c([O-])c2c(-c3ccccc3)cc(=O)oc2c2c1OC(C)(C)C=C2 ZINC000014589301 221312532 /nfs/dbraw/zinc/31/25/32/221312532.db2.gz SVCPILBFQWTZFW-UHFFFAOYSA-N -1 0 390.435 5.189 10 0 endogenous,in-man GKAERM CCCCn1c(C)c(-c2ccc(F)cc2)c2cc(OC(C)(C)C(=O)[O-])ccc21 ZINC000033873554 521359403 /nfs/dbraw/zinc/35/94/03/521359403.db2.gz CFPNVZXIGIKRJJ-UHFFFAOYSA-N -1 0 383.463 5.798 10 0 GKAERM COc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccccc3)n2)cc1 ZINC000073683622 523221530 /nfs/dbraw/zinc/22/15/30/523221530.db2.gz GCIYOCBMFWALNE-UHFFFAOYSA-N -1 0 397.434 5.261 10 0 GKAERM O=C([O-])c1cccc(Nc2cc(-c3ccccc3)nc(-c3cccc(F)c3)n2)c1 ZINC000073683555 526393368 /nfs/dbraw/zinc/39/33/68/526393368.db2.gz IQXMSGGWEIEDFO-UHFFFAOYSA-N -1 0 385.398 5.392 10 0 GKAERM Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(Oc2ccc(C(=O)[O-])cc2)c1C ZINC000073682795 526564431 /nfs/dbraw/zinc/56/44/31/526564431.db2.gz CVEZLVFDKBGPRS-UHFFFAOYSA-N -1 0 388.345 5.270 10 0 GKAERM Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(Nc2cccc(C(=O)[O-])c2)c1C ZINC000073683770 526565085 /nfs/dbraw/zinc/56/50/85/526565085.db2.gz KOOIESGCRGHRNQ-UHFFFAOYSA-N -1 0 387.361 5.221 10 0 GKAERM [O-]c1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1Cl ZINC000004655053 560199501 /nfs/dbraw/zinc/19/95/01/560199501.db2.gz CTRVPKRXJXIHDV-UHFFFAOYSA-N -1 0 376.881 6.980 10 0 in-vitro GKAERM CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000003803415 570350980 /nfs/dbraw/zinc/35/09/80/570350980.db2.gz OOAHNJDZICJECC-BHWPLRMJSA-N -1 0 378.553 5.162 10 0 in-man GKAERM CCc1cc(C(=O)[O-])ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669378641 570374096 /nfs/dbraw/zinc/37/40/96/570374096.db2.gz KVAXFCFRVIJZLE-UHFFFAOYSA-N -1 0 387.435 5.308 10 0 GKAERM O=C([O-])c1ccc2c(c1)CCCN2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071084622 570616467 /nfs/dbraw/zinc/61/64/67/570616467.db2.gz FUBIMJIARPJCEA-UHFFFAOYSA-N -1 0 399.446 5.087 10 0 GKAERM O=C([O-])c1cc2cccnc2c(-c2ccc(Br)cc2)c1C(F)(F)F ZINC000521399933 570668149 /nfs/dbraw/zinc/66/81/49/570668149.db2.gz CZKGFSOYGSWHOM-UHFFFAOYSA-N -1 0 396.162 5.381 10 0 GKAERM CC1(C)CCC(C)(C)c2cc([C@@H]3CCCc4oc(/C=C/C(=O)[O-])cc43)ccc21 ZINC000013560352 581093190 /nfs/dbraw/zinc/09/31/90/581093190.db2.gz WRWCAQNPEXYGJK-CKDFRHGISA-N -1 0 378.512 6.195 10 0 in-vitro GKAERM