smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCc1cc(Br)ccc1O ZINC000011962376 1166599612 /nfs/dbraw/zinc/59/96/12/1166599612.db2.gz JJAWEGAXFOTRHH-UHFFFAOYSA-N -1 0 245.072 2.172 40 0 BEABRM O=C([O-])c1cc(Br)nc2[nH]ccc21 ZINC000238627859 1166934725 /nfs/dbraw/zinc/93/47/25/1166934725.db2.gz NVDVDKLBBLHDER-UHFFFAOYSA-N -1 0 241.044 2.024 40 0 BEABRM Nc1ccc(C(=O)[O-])cc1COC(F)(F)F ZINC000072283996 343978346 /nfs/dbraw/zinc/97/83/46/343978346.db2.gz GZTLAVQUNOOYAE-UHFFFAOYSA-N -1 0 235.161 2.003 40 0 BEABRM Cc1cc2c(cc(C(=O)[O-])n2C[C@@H]2CCCO2)o1 ZINC000096516217 178283958 /nfs/dbraw/zinc/28/39/58/178283958.db2.gz DFAHEQODECXSDL-VIFPVBQESA-N -1 0 249.266 2.420 40 0 BEABRM Cc1cc2nc(-c3ncccc3C)cc(=O)n2[n-]1 ZINC000019237882 178300254 /nfs/dbraw/zinc/30/02/54/178300254.db2.gz PFDOIAHSSJXVOR-UHFFFAOYSA-N -1 0 240.266 2.114 40 0 BEABRM Cc1ccc(-c2nnsc2C(=O)[O-])s1 ZINC000012399085 178342374 /nfs/dbraw/zinc/34/23/74/178342374.db2.gz PNKYFFDSOCEBRT-UHFFFAOYSA-N -1 0 226.282 2.273 40 0 BEABRM COc1cccc2c(/C=C/C(=O)[O-])ccnc12 ZINC000072206438 259314602 /nfs/dbraw/zinc/31/46/02/259314602.db2.gz LHXXWDOWDQEGEA-AATRIKPKSA-N -1 0 229.235 2.341 40 0 BEABRM O=C([O-])c1ccccc1C(=O)c1ccccn1 ZINC000001572316 342703705 /nfs/dbraw/zinc/70/37/05/342703705.db2.gz WTUKXPYMQWVXOB-UHFFFAOYSA-N -1 0 227.219 2.011 40 0 BEABRM COc1c(C)c(C)c(OC)c(CC(=O)[O-])c1C ZINC000001673652 342708135 /nfs/dbraw/zinc/70/81/35/342708135.db2.gz UCPVQDJEOPMICH-UHFFFAOYSA-N -1 0 238.283 2.256 40 0 BEABRM O=C([O-])c1ccc([C@H]2CCCC[C@@H]2O)cc1 ZINC000001748065 342712113 /nfs/dbraw/zinc/71/21/13/342712113.db2.gz MNOUEENIDCJOOZ-NEPJUHHUSA-N -1 0 220.268 2.403 40 0 BEABRM O=C([O-])c1ccc(C(F)(F)Cl)nc1 ZINC000002540174 342723616 /nfs/dbraw/zinc/72/36/16/342723616.db2.gz YFQALOAFAGQMLG-UHFFFAOYSA-N -1 0 207.563 2.068 40 0 BEABRM O=C([O-])c1cc(=O)oc2c(Cl)cccc12 ZINC000072220913 259319363 /nfs/dbraw/zinc/31/93/63/259319363.db2.gz JGQIYHAOSWLCQT-UHFFFAOYSA-N -1 0 224.599 2.145 40 0 BEABRM Cc1ccc(C)c2[nH]c(=O)c(C(=O)[O-])cc12 ZINC000005445984 342764145 /nfs/dbraw/zinc/76/41/45/342764145.db2.gz PVFIKLJONAIIAD-UHFFFAOYSA-N -1 0 217.224 2.255 40 0 BEABRM C[C@H](Nc1ccc(Br)cc1)C(=O)[O-] ZINC000008702708 342802797 /nfs/dbraw/zinc/80/27/97/342802797.db2.gz WZOJQKSLTMPDCN-LURJTMIESA-N -1 0 244.088 2.334 40 0 BEABRM C[C@@H](Nc1ccccc1Br)C(=O)[O-] ZINC000008702705 342802820 /nfs/dbraw/zinc/80/28/20/342802820.db2.gz IDBDILPTHYVUJC-ZCFIWIBFSA-N -1 0 244.088 2.334 40 0 BEABRM O=C([O-])c1ccc(CSc2cncnc2)o1 ZINC000009879513 342829027 /nfs/dbraw/zinc/82/90/27/342829027.db2.gz VOJDKQWDVRUJSK-UHFFFAOYSA-N -1 0 236.252 2.060 40 0 BEABRM CCOc1cccc(C[C@@H](C)C(=O)[O-])c1 ZINC000011976552 342845626 /nfs/dbraw/zinc/84/56/26/342845626.db2.gz LHHHNVSYSLFAJR-SECBINFHSA-N -1 0 208.257 2.349 40 0 BEABRM Nc1n[n-]c(=S)n1-c1ccc(Cl)cc1 ZINC000013140104 342864070 /nfs/dbraw/zinc/86/40/70/342864070.db2.gz LFTXQTWZJPQRJA-UHFFFAOYSA-N -1 0 226.692 2.165 40 0 BEABRM O=C([O-])[C@@H](C[C@H]1CCCCO1)C(F)(F)F ZINC000016159179 342907214 /nfs/dbraw/zinc/90/72/14/342907214.db2.gz NNERFLUWPQXZJM-RNFRBKRXSA-N -1 0 226.194 2.209 40 0 BEABRM O=C([O-])[C@@H](C[C@@H]1CCCCO1)C(F)(F)F ZINC000016159175 342907297 /nfs/dbraw/zinc/90/72/97/342907297.db2.gz NNERFLUWPQXZJM-NKWVEPMBSA-N -1 0 226.194 2.209 40 0 BEABRM CCCCc1c(-c2ccccc2)nc(N)[nH]c1=O ZINC000017040409 187252253 /nfs/dbraw/zinc/25/22/53/187252253.db2.gz FKXTVVBQOKYYSU-UHFFFAOYSA-N -1 0 243.310 2.362 40 0 BEABRM CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1N ZINC000037930158 343361239 /nfs/dbraw/zinc/36/12/39/343361239.db2.gz SOESPZYCNIPWFV-SSDOTTSWSA-N -1 0 208.261 2.177 40 0 BEABRM O=C([O-])c1nc(Cl)c(F)cc1Cl ZINC000034619616 187257739 /nfs/dbraw/zinc/25/77/39/187257739.db2.gz JOCRHSZJOAPYCS-UHFFFAOYSA-N -1 0 209.991 2.226 40 0 BEABRM Cc1noc(C)c1-c1cccc(C(=O)[O-])n1 ZINC000065347141 343724065 /nfs/dbraw/zinc/72/40/65/343724065.db2.gz RUFCTLHNWVTBRI-UHFFFAOYSA-N -1 0 218.212 2.052 40 0 BEABRM CCN(CCCC(=O)[O-])c1ccccc1OC ZINC000224996870 169826023 /nfs/dbraw/zinc/82/60/23/169826023.db2.gz KKOKQZOIPPSMGQ-UHFFFAOYSA-N -1 0 237.299 2.386 40 0 BEABRM O=C([O-])Cc1c(F)cc(F)cc1Cl ZINC000238669915 344134821 /nfs/dbraw/zinc/13/48/21/344134821.db2.gz PIYBLCCTOWFNES-UHFFFAOYSA-N -1 0 206.575 2.245 40 0 BEABRM Cc1ccc(NC=C2SC([O-])=NC2=O)cc1 ZINC000101279322 178711243 /nfs/dbraw/zinc/71/12/43/178711243.db2.gz QTTDQWQBZKGYDD-TWGQIWQCSA-N -1 0 234.280 2.231 40 0 BEABRM CCc1c([O-])c2cccc(Cl)c2[nH]c1=O ZINC000095670570 537865577 /nfs/dbraw/zinc/86/55/77/537865577.db2.gz NUBTVHRMCBDAGY-UHFFFAOYSA-N -1 0 223.659 2.450 40 0 BEABRM Cc1cccc(-n2[n-]c3c(c2=O)CCC3)c1 ZINC000100070235 179000765 /nfs/dbraw/zinc/00/07/65/179000765.db2.gz OBUHCWUJNZSHJL-UHFFFAOYSA-N -1 0 214.268 2.375 40 0 BEABRM Cc1cccc(C[C@H](OC(C)C)C(=O)[O-])c1 ZINC000220392113 179105754 /nfs/dbraw/zinc/10/57/54/179105754.db2.gz TZABLJZIXCFOCN-LBPRGKRZSA-N -1 0 222.284 2.416 40 0 BEABRM CCCC(=O)Nc1cc(C(=O)[O-])ccc1OC ZINC000006263817 168560839 /nfs/dbraw/zinc/56/08/39/168560839.db2.gz ZPOKMFHGBAQTIV-UHFFFAOYSA-N -1 0 237.255 2.132 40 0 BEABRM CC(=O)Nc1c(C(=O)[O-])n(C)c2cccc(C)c21 ZINC000008415473 346677458 /nfs/dbraw/zinc/67/74/58/346677458.db2.gz JNDWITGFDKOVEZ-UHFFFAOYSA-N -1 0 246.266 2.143 40 0 BEABRM Cc1c(C(=O)[O-])cccc1-c1ccc(CO)o1 ZINC000008727814 346683764 /nfs/dbraw/zinc/68/37/64/346683764.db2.gz LTGHJUKXTXORNN-UHFFFAOYSA-N -1 0 232.235 2.446 40 0 BEABRM CCC[C@H](Oc1ccc2c(c1)OCO2)C(=O)[O-] ZINC000008730644 346684206 /nfs/dbraw/zinc/68/42/06/346684206.db2.gz XISZKWMXTAQYSN-JTQLQIEISA-N -1 0 238.239 2.047 40 0 BEABRM CC(C)(COc1ccccc1F)C(=O)[O-] ZINC000008730687 346684390 /nfs/dbraw/zinc/68/43/90/346684390.db2.gz JAOXAKAMQJVBOQ-UHFFFAOYSA-N -1 0 212.220 2.315 40 0 BEABRM Cc1cccnc1[N-]S(=O)(=O)c1ccccc1 ZINC000006207061 179395808 /nfs/dbraw/zinc/39/58/08/179395808.db2.gz IABJPRGBIIDROW-UHFFFAOYSA-N -1 0 248.307 2.191 40 0 BEABRM Cc1n[nH]c(C)c1-c1ccc(C(=O)[O-])cc1 ZINC000002576059 179817374 /nfs/dbraw/zinc/81/73/74/179817374.db2.gz JYRIFOAFECWGHB-UHFFFAOYSA-N -1 0 216.240 2.392 40 0 BEABRM CCN(c1cccc(C)c1)[C@@H](C)C(=O)[O-] ZINC000058130167 350142472 /nfs/dbraw/zinc/14/24/72/350142472.db2.gz HFYYOMNOOGZRQE-JTQLQIEISA-N -1 0 207.273 2.294 40 0 BEABRM Cc1ncc(C(=O)[O-])c(NCc2ccccc2)n1 ZINC000020385879 180134885 /nfs/dbraw/zinc/13/48/85/180134885.db2.gz WVOULPIUGLVBCX-UHFFFAOYSA-N -1 0 243.266 2.095 40 0 BEABRM Cc1oc(CCC(=O)[O-])cc1Br ZINC000085393683 180531431 /nfs/dbraw/zinc/53/14/31/180531431.db2.gz ROIGQQWBSMZAPK-UHFFFAOYSA-N -1 0 233.061 2.368 40 0 BEABRM COC(=O)C(C)(C)CC(C)(C)CC(=O)[O-] ZINC000256052875 351033516 /nfs/dbraw/zinc/03/35/16/351033516.db2.gz PAFMVPQPDFAIMW-UHFFFAOYSA-N -1 0 216.277 2.077 40 0 BEABRM Cc1cc(CC(=O)[O-])c(F)cc1Cl ZINC000306988537 351405301 /nfs/dbraw/zinc/40/53/01/351405301.db2.gz GMIAACRPIRBTLY-UHFFFAOYSA-N -1 0 202.612 2.415 40 0 BEABRM CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CC(=O)[O-] ZINC000026894864 188010531 /nfs/dbraw/zinc/01/05/31/188010531.db2.gz LUDNITDSPWSZOI-IUCAKERBSA-N -1 0 243.303 2.155 40 0 BEABRM CC(C)CO[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000220776290 188356828 /nfs/dbraw/zinc/35/68/28/188356828.db2.gz NCIDWPMDFLZMBH-GFCCVEGCSA-N -1 0 240.274 2.494 40 0 BEABRM CCCN(C/C=C/C(=O)[O-])C(=O)OC(C)(C)C ZINC000685936898 538759459 /nfs/dbraw/zinc/75/94/59/538759459.db2.gz BUDXRMKOOJFTTA-VOTSOKGWSA-N -1 0 243.303 2.274 40 0 BEABRM COc1cnc2ccc(C)cc2c1C(=O)[O-] ZINC000685937732 538762825 /nfs/dbraw/zinc/76/28/25/538762825.db2.gz YNENZHOPRZRBRA-UHFFFAOYSA-N -1 0 217.224 2.250 40 0 BEABRM O=C([O-])C[C@H](n1cc(Cl)cn1)C(F)(F)F ZINC000685936664 538756331 /nfs/dbraw/zinc/75/63/31/538756331.db2.gz OLSIWIYANZWHBU-YFKPBYRVSA-N -1 0 242.584 2.115 40 0 BEABRM O=C([O-])C[C@H](n1ccc(C2CC2)n1)C(F)(F)F ZINC000685936613 538756537 /nfs/dbraw/zinc/75/65/37/538756537.db2.gz KVBIFHVDJDRAAP-QMMMGPOBSA-N -1 0 248.204 2.339 40 0 BEABRM COc1cc(C)cc(OC)c1/C=C\C(=O)[O-] ZINC000007995895 358432070 /nfs/dbraw/zinc/43/20/70/358432070.db2.gz XCTXJHNBAGXPMI-PLNGDYQASA-N -1 0 222.240 2.110 40 0 in-vitro BEABRM CCCCN(CC(=O)[O-])C(=O)OC(C)(C)C ZINC000057340733 259521188 /nfs/dbraw/zinc/52/11/88/259521188.db2.gz GVIPZPIGOBQFNC-UHFFFAOYSA-N -1 0 231.292 2.108 40 0 BEABRM Nc1cccnc1Oc1ccc(C(=O)[O-])cc1 ZINC000006828773 360948035 /nfs/dbraw/zinc/94/80/35/360948035.db2.gz IVQWVHDHYYEXHT-UHFFFAOYSA-N -1 0 230.223 2.154 40 0 BEABRM CC[C@@]1(C)C[C@@]1(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000256054227 370638143 /nfs/dbraw/zinc/63/81/43/370638143.db2.gz VMWKUNWKNWCOQY-NWDGAFQWSA-N -1 0 243.303 2.155 40 0 BEABRM CC[C@]1(C)C[C@@]1(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000256054229 370638236 /nfs/dbraw/zinc/63/82/36/370638236.db2.gz VMWKUNWKNWCOQY-VXGBXAGGSA-N -1 0 243.303 2.155 40 0 BEABRM Nc1cc(Br)ccc1/C=C/C(=O)[O-] ZINC000002525481 181677801 /nfs/dbraw/zinc/67/78/01/181677801.db2.gz ODONURMUGHIPAH-DUXPYHPUSA-N -1 0 242.072 2.129 40 0 BEABRM Nc1cccnc1-c1ccc(C(=O)[O-])s1 ZINC000002458582 371551386 /nfs/dbraw/zinc/55/13/86/371551386.db2.gz PLYFEGNPBBLMMB-UHFFFAOYSA-N -1 0 220.253 2.091 40 0 BEABRM O=C([O-])/C=C/c1ccccc1-c1cncnc1 ZINC000083324633 182413389 /nfs/dbraw/zinc/41/33/89/182413389.db2.gz AYDPGUCHXWIFLQ-AATRIKPKSA-N -1 0 226.235 2.241 40 0 BEABRM O=C([O-])CCCC(F)(F)C(F)(F)F ZINC000002540400 182435833 /nfs/dbraw/zinc/43/58/33/182435833.db2.gz VQNQZVLVFCPHTP-UHFFFAOYSA-N -1 0 206.110 2.439 40 0 BEABRM O=C([O-])[C@H]1CCc2nc(-c3ccccc3)cn2C1 ZINC000075923253 182540303 /nfs/dbraw/zinc/54/03/03/182540303.db2.gz QSJWQYVPNXIPLW-NSHDSACASA-N -1 0 242.278 2.197 40 0 BEABRM O=C([O-])c1cc(Cl)cc2c1CCCN2 ZINC000096510186 182554690 /nfs/dbraw/zinc/55/46/90/182554690.db2.gz VLGZEUULAPOJGN-UHFFFAOYSA-N -1 0 211.648 2.396 40 0 BEABRM O=C([O-])c1cc(Cl)c2c(c1O)CCC2 ZINC000000001200 182555014 /nfs/dbraw/zinc/55/50/14/182555014.db2.gz UIEGCHMMGBNMIL-UHFFFAOYSA-N -1 0 212.632 2.233 40 0 in-man BEABRM O=C([O-])c1cc2c3ccccc3[nH]c2[nH]1 ZINC000100050262 182558405 /nfs/dbraw/zinc/55/84/05/182558405.db2.gz PKUDAXSLGDXGBH-UHFFFAOYSA-N -1 0 200.197 2.347 40 0 BEABRM O=C([O-])[C@H]1C[C@@H]1Cc1ccc(F)c(F)c1 ZINC000217824427 182545704 /nfs/dbraw/zinc/54/57/04/182545704.db2.gz CJMOSIYQNXZRLV-YUMQZZPRSA-N -1 0 212.195 2.228 40 0 BEABRM O=C([O-])c1ccc(OC2CCOCC2)c(F)c1 ZINC000054553655 182570799 /nfs/dbraw/zinc/57/07/99/182570799.db2.gz VUIVEVYWYVDVSW-UHFFFAOYSA-N -1 0 240.230 2.082 40 0 BEABRM O=C([O-])c1cc2occc2n1C[C@H]1CCCO1 ZINC000096516212 182560966 /nfs/dbraw/zinc/56/09/66/182560966.db2.gz LJTSIDLMBBOAQT-MRVPVSSYSA-N -1 0 235.239 2.112 40 0 BEABRM O=c1c2c([n-]n1-c1ccc(F)cc1)CCC2 ZINC000100072294 183254321 /nfs/dbraw/zinc/25/43/21/183254321.db2.gz UAWXKXBRSAKGQV-UHFFFAOYSA-N -1 0 218.231 2.206 40 0 BEABRM S=c1[n-]nnn1-c1ccc(Cl)c(Cl)c1 ZINC000002583817 183316697 /nfs/dbraw/zinc/31/66/97/183316697.db2.gz CAFFRONNGPFZKV-UHFFFAOYSA-N -1 0 247.110 2.258 40 0 BEABRM CCCOc1ccc(OC)cc1C(=O)[O-] ZINC000037022378 169320763 /nfs/dbraw/zinc/32/07/63/169320763.db2.gz ODZUBBLCQDKABR-UHFFFAOYSA-N -1 0 210.229 2.182 40 0 BEABRM CCOc1cc(C(=O)[O-])c(Cl)cc1OC ZINC000113408307 383982882 /nfs/dbraw/zinc/98/28/82/383982882.db2.gz OZSLRUFBOCCCOJ-UHFFFAOYSA-N -1 0 230.647 2.446 40 0 BEABRM O=C([O-])Cc1c(F)cc(Cl)c(F)c1F ZINC000002243336 383956170 /nfs/dbraw/zinc/95/61/70/383956170.db2.gz OGPKNNUSIDOHPK-UHFFFAOYSA-N -1 0 224.565 2.384 40 0 BEABRM CC(C)[C@@H](O)[C@@]1(C)CC[C@H](C(=O)[O-])C(C)(C)O1 ZINC000003845874 384029551 /nfs/dbraw/zinc/02/95/51/384029551.db2.gz QJANQSIODSCOQO-GIPNMCIBSA-N -1 0 244.331 2.052 40 0 BEABRM O=Cc1ccc(-c2ccc(C(=O)[O-])o2)o1 ZINC000004312908 384057671 /nfs/dbraw/zinc/05/76/71/384057671.db2.gz AOPYILXWOOKLET-UHFFFAOYSA-N -1 0 206.153 2.050 40 0 BEABRM O=C([O-])c1cc2ccccc2[nH]c1=S ZINC000070601829 384124679 /nfs/dbraw/zinc/12/46/79/384124679.db2.gz WDAIWBFVPXHDCN-UHFFFAOYSA-N -1 0 205.238 2.222 40 0 BEABRM O=C([O-])C[C@@H]1CCCc2ccccc2C1=O ZINC000006576106 384158962 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OZMRKDKXIMXNRP-BQYQJAHWSA-N -1 0 227.304 2.056 40 0 BEABRM CCCc1c(C(=O)[O-])cc(C(C)=O)n1CC ZINC000078404579 384442816 /nfs/dbraw/zinc/44/28/16/384442816.db2.gz DKMZTDOFCLCIBT-UHFFFAOYSA-N -1 0 223.272 2.361 40 0 BEABRM Cc1cnc(C(=O)[O-])cc1C(F)(F)F ZINC000115248080 384484688 /nfs/dbraw/zinc/48/46/88/384484688.db2.gz UIJVSBRJTWKTEC-UHFFFAOYSA-N -1 0 205.135 2.107 40 0 BEABRM O=Cc1ccc(-c2ccc(CC(=O)[O-])cc2)o1 ZINC000008732340 384541076 /nfs/dbraw/zinc/54/10/76/384541076.db2.gz QBLONCHSNNVLKL-UHFFFAOYSA-N -1 0 230.219 2.386 40 0 BEABRM CCc1ccc(N(C)CCC(=O)[O-])cc1 ZINC000020133744 384583375 /nfs/dbraw/zinc/58/33/75/384583375.db2.gz QTPRPEFWRYNOPW-UHFFFAOYSA-N -1 0 207.273 2.160 40 0 BEABRM O=C([O-])COc1ccccc1OC(F)(F)F ZINC000098210720 384603629 /nfs/dbraw/zinc/60/36/29/384603629.db2.gz PJEUACPDEJYYST-UHFFFAOYSA-N -1 0 236.145 2.049 40 0 BEABRM COc1c(F)c(Br)ccc1C(=O)[O-] ZINC000098210734 384605201 /nfs/dbraw/zinc/60/52/01/384605201.db2.gz AFGOBLKJMZSGTF-UHFFFAOYSA-N -1 0 249.035 2.295 40 0 BEABRM O=C([O-])[C@@H]1C=Nc2c3ccccc3ccc2C1=O ZINC000100017069 384608485 /nfs/dbraw/zinc/60/84/85/384608485.db2.gz VQKBXDIGLCCCAM-LLVKDONJSA-N -1 0 239.230 2.439 40 0 in-vitro BEABRM O=C1CCC(=O)C1=C([O-])c1cccc(Cl)c1 ZINC000100675867 384651492 /nfs/dbraw/zinc/65/14/92/384651492.db2.gz OBBUPDZVPNSCHP-UHFFFAOYSA-N -1 0 236.654 2.071 40 0 BEABRM O=C([O-])Cc1ccc(O)c(C(F)(F)F)c1 ZINC000141858524 384684313 /nfs/dbraw/zinc/68/43/13/384684313.db2.gz LNUYEDPDDJNOIR-UHFFFAOYSA-N -1 0 220.146 2.038 40 0 BEABRM Cc1cn([C@@H](C)CC(=O)[O-])nc1C(F)F ZINC000408716967 384703907 /nfs/dbraw/zinc/70/39/07/384703907.db2.gz UCQXXSQKWDOEEH-LURJTMIESA-N -1 0 218.203 2.165 40 0 BEABRM O=Cc1cc([O-])c(Br)cc1F ZINC000145668406 384782015 /nfs/dbraw/zinc/78/20/15/384782015.db2.gz ZIVHIZJMGKBLFK-UHFFFAOYSA-N -1 0 219.009 2.106 40 0 BEABRM Cc1ccc(OCc2ncc(C(=O)[O-])cn2)cc1 ZINC000026505774 384878237 /nfs/dbraw/zinc/87/82/37/384878237.db2.gz CBGBJIKUAIWCQH-UHFFFAOYSA-N -1 0 244.250 2.062 40 0 BEABRM Clc1nc[n-]c2nc(-c3ccco3)nc1-2 ZINC000096311635 384881602 /nfs/dbraw/zinc/88/16/02/384881602.db2.gz YQGCATYFCISGAC-UHFFFAOYSA-N -1 0 220.619 2.266 40 0 BEABRM CC(C)(C)OC(=O)N1CC[C@H](CCC(=O)[O-])C1 ZINC000085210731 384928913 /nfs/dbraw/zinc/92/89/13/384928913.db2.gz MBHLTXJJVQMUHJ-VIFPVBQESA-N -1 0 243.303 2.108 40 0 BEABRM C[C@@H](O)[C@H](CCCc1ccccc1)C(=O)[O-] ZINC000059705282 385055838 /nfs/dbraw/zinc/05/58/38/385055838.db2.gz LXZZBKVFUSJZKV-PWSUYJOCSA-N -1 0 222.284 2.091 40 0 BEABRM O=C([O-])CCn1ncc2ccc(Cl)cc21 ZINC000062711066 385184953 /nfs/dbraw/zinc/18/49/53/385184953.db2.gz UVDXMZQBAUASHE-UHFFFAOYSA-N -1 0 224.647 2.164 40 0 BEABRM CSc1nccc(-c2ccc(C(=O)[O-])o2)n1 ZINC000085392486 385159316 /nfs/dbraw/zinc/15/93/16/385159316.db2.gz KPTRZWFWBAVGSJ-UHFFFAOYSA-N -1 0 236.252 2.157 40 0 BEABRM CCOc1c(Cl)csc1C(=O)[O-] ZINC000096510949 385250370 /nfs/dbraw/zinc/25/03/70/385250370.db2.gz ZWTWFEFMKRBIET-UHFFFAOYSA-N -1 0 206.650 2.498 40 0 BEABRM CC(C)n1cc(C(=O)[O-])c(C(F)F)n1 ZINC000307339951 385250865 /nfs/dbraw/zinc/25/08/65/385250865.db2.gz XGJXJWNHZUHZRS-UHFFFAOYSA-N -1 0 204.176 2.100 40 0 BEABRM Cc1ccc([C@]2(C(=O)[O-])CC2(F)F)cc1 ZINC000096515574 385252050 /nfs/dbraw/zinc/25/20/50/385252050.db2.gz WPRKRLACALEMHD-JTQLQIEISA-N -1 0 212.195 2.356 40 0 BEABRM COc1cc(Cl)cc2c1OCC(C(=O)[O-])=C2 ZINC000096516583 385258050 /nfs/dbraw/zinc/25/80/50/385258050.db2.gz ZSIGHNCUPOUSJN-UHFFFAOYSA-N -1 0 240.642 2.209 40 0 BEABRM C[C@H]1CC[C@H]1COc1ccc(C(=O)[O-])cn1 ZINC000096526340 385280307 /nfs/dbraw/zinc/28/03/07/385280307.db2.gz JUJIAYNGADBWRB-WPRPVWTQSA-N -1 0 221.256 2.205 40 0 BEABRM CC(=O)c1ccccc1OCCCC(=O)[O-] ZINC000013609217 385398501 /nfs/dbraw/zinc/39/85/01/385398501.db2.gz GKQDMBJOJUXRKT-UHFFFAOYSA-N -1 0 222.240 2.133 40 0 BEABRM C[Si](C)(C)c1ccc(F)c(C(=O)[O-])c1F ZINC000196206336 385506095 /nfs/dbraw/zinc/50/60/95/385506095.db2.gz MUIYZULQLLCQAC-UHFFFAOYSA-N -1 0 230.286 2.208 40 0 BEABRM C[C@@](O)(c1ccc(C(=O)[O-])cc1)C(F)(F)F ZINC000075846323 385696114 /nfs/dbraw/zinc/69/61/14/385696114.db2.gz BEPLLUQZLHVCMW-SECBINFHSA-N -1 0 234.173 2.155 40 0 BEABRM COc1nc2c(C)cccc2cc1C(=O)[O-] ZINC000026440696 385705581 /nfs/dbraw/zinc/70/55/81/385705581.db2.gz RWCDGEQCWIDKNG-UHFFFAOYSA-N -1 0 217.224 2.250 40 0 BEABRM O=C([O-])[C@@H]1CNc2c(cccc2C(F)(F)F)C1 ZINC000211236490 385818333 /nfs/dbraw/zinc/81/83/33/385818333.db2.gz SXRAEMOCUFNRLG-ZETCQYMHSA-N -1 0 245.200 2.374 40 0 BEABRM Cc1cc(N[C@@H](C(=O)[O-])C(C)C)cc(C)c1N ZINC000223773619 386100811 /nfs/dbraw/zinc/10/08/11/386100811.db2.gz BGWCMBMQUJQUTR-GFCCVEGCSA-N -1 0 236.315 2.407 40 0 BEABRM CCOc1ccccc1N(C)CCCC(=O)[O-] ZINC000224998145 386162014 /nfs/dbraw/zinc/16/20/14/386162014.db2.gz WUXTWCLVWULQLD-UHFFFAOYSA-N -1 0 237.299 2.386 40 0 BEABRM Cc1c(NC(=O)C(C)C)cccc1C(=O)[O-] ZINC000057351981 386244492 /nfs/dbraw/zinc/24/44/92/386244492.db2.gz GWQMXYQWFMLBJH-UHFFFAOYSA-N -1 0 221.256 2.288 40 0 BEABRM O=C([O-])/C=C/c1nc(C2CC2)n2ccccc12 ZINC000049597246 386803524 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/nfs/dbraw/zinc/88/74/07/177887407.db2.gz RCYQCCUGBUYOIQ-UHFFFAOYSA-N -1 0 217.224 2.255 40 0 BEABRM Nc1c(Cl)cc(CC(=O)[O-])cc1Cl ZINC000141103163 387842956 /nfs/dbraw/zinc/84/29/56/387842956.db2.gz MLXXAXZOEUWGIT-UHFFFAOYSA-N -1 0 220.055 2.203 40 0 BEABRM Cc1c(C(=O)[O-])cnn1Cc1ccc(F)cc1 ZINC000071193303 388274286 /nfs/dbraw/zinc/27/42/86/388274286.db2.gz RANDKAMJYDNFRC-UHFFFAOYSA-N -1 0 234.230 2.077 40 0 BEABRM C[C@]12CC[C@H](CC1=O)[C@]2(C)CCC(=O)[O-] ZINC000016806775 388365820 /nfs/dbraw/zinc/36/58/20/388365820.db2.gz YMCGZMYNZAJAAY-ZHAHWJHGSA-N -1 0 210.273 2.247 40 0 BEABRM C[C@](O)(c1ccc(C(=O)[O-])cc1)C(F)(F)F ZINC000075846324 388575496 /nfs/dbraw/zinc/57/54/96/388575496.db2.gz BEPLLUQZLHVCMW-VIFPVBQESA-N -1 0 234.173 2.155 40 0 BEABRM O=C([O-])[C@@H]1CC[C@H](Nc2ccccc2)C1 ZINC000114099944 388679901 /nfs/dbraw/zinc/67/99/01/388679901.db2.gz OMPZEVZQYNKGJO-KOLCDFICSA-N -1 0 205.257 2.352 40 0 BEABRM CCS(=O)(=O)C(C)=C([O-])c1cccc(C)c1 ZINC000096518020 388821925 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/nfs/dbraw/zinc/29/59/01/170295901.db2.gz ISWSHAUYECCMOP-UHFFFAOYSA-N -1 0 228.631 2.215 40 0 BEABRM CCO[C@@H](Cc1ccc(C)c(C)c1)C(=O)[O-] ZINC000225035277 170478304 /nfs/dbraw/zinc/47/83/04/170478304.db2.gz MFIMMTPDGWQOOZ-LBPRGKRZSA-N -1 0 222.284 2.336 40 0 BEABRM CCO[C@H](Cc1cc(C)ccc1C)C(=O)[O-] ZINC000225029696 170504273 /nfs/dbraw/zinc/50/42/73/170504273.db2.gz FWKJRWCFNGTWPP-GFCCVEGCSA-N -1 0 222.284 2.336 40 0 BEABRM CCOc1ccc(-c2n[nH]cc2C(=O)[O-])cc1 ZINC000009189809 170532168 /nfs/dbraw/zinc/53/21/68/170532168.db2.gz HNYJTVNZWNPQIT-UHFFFAOYSA-N -1 0 232.239 2.174 40 0 BEABRM CCOc1ccccc1C[C@@H](C)C(=O)[O-] ZINC000011976540 170593849 /nfs/dbraw/zinc/59/38/49/170593849.db2.gz PLXQLBYDAGQKCX-SECBINFHSA-N -1 0 208.257 2.349 40 0 BEABRM CC[C@@H](C[C@]1(C)OCC[C@H](C)O1)C(=O)[O-] ZINC000004705644 170855041 /nfs/dbraw/zinc/85/50/41/170855041.db2.gz QXQGMCHPWQCEBV-ATZCPNFKSA-N -1 0 216.277 2.029 40 0 BEABRM CC[C@@](C)(O)[C@@H](C(=O)[O-])C1CCCCC1 ZINC000001733965 171187434 /nfs/dbraw/zinc/18/74/34/171187434.db2.gz MUOCGNVVTYEQPL-ZYHUDNBSSA-N -1 0 214.305 2.429 40 0 BEABRM CCc1ccccc1N(C)[C@@H](C)C(=O)[O-] ZINC000224984699 171884174 /nfs/dbraw/zinc/88/41/74/171884174.db2.gz BXFCZOYCHUEESS-VIFPVBQESA-N -1 0 207.273 2.158 40 0 BEABRM CCn1cc(NCc2ccccc2C(=O)[O-])cn1 ZINC000256053547 172185603 /nfs/dbraw/zinc/18/56/03/172185603.db2.gz RWPGCDMMPVDHHJ-UHFFFAOYSA-N -1 0 245.282 2.213 40 0 BEABRM CN(C(=O)OC(C)(C)C)[C@H](C(=O)[O-])C(C)(C)C ZINC000069550946 172325036 /nfs/dbraw/zinc/32/50/36/172325036.db2.gz SVJPLIDRGZFUOC-MRVPVSSYSA-N -1 0 245.319 2.353 40 0 BEABRM CN(CCC(=O)[O-])c1cccc(Cl)c1 ZINC000020133760 172673087 /nfs/dbraw/zinc/67/30/87/172673087.db2.gz PSAIJMYUWLWXAC-UHFFFAOYSA-N -1 0 213.664 2.251 40 0 BEABRM COC(=O)[C@]1(C)CC[C@@](C)(C(=O)[O-])C1(C)C ZINC000217719855 173837085 /nfs/dbraw/zinc/83/70/85/173837085.db2.gz HGTOFGDHNFUVAG-RYUDHWBXSA-N -1 0 228.288 2.077 40 0 BEABRM COc1cc(Cl)c(OC)c(C(=O)[O-])c1 ZINC000057339988 174989067 /nfs/dbraw/zinc/98/90/67/174989067.db2.gz QENZXPIEHJGQOV-UHFFFAOYSA-N -1 0 216.620 2.055 40 0 BEABRM COc1cc(Cl)cc2c(CC(=O)[O-])noc21 ZINC000096516587 174990092 /nfs/dbraw/zinc/99/00/92/174990092.db2.gz HROBYNJZIVKJRV-UHFFFAOYSA-N -1 0 241.630 2.117 40 0 BEABRM COc1cc(OC)c(CCC(=O)[O-])cc1Cl ZINC000036181511 175007326 /nfs/dbraw/zinc/00/73/26/175007326.db2.gz JETCIEDWNXUZMA-UHFFFAOYSA-N -1 0 244.674 2.374 40 0 BEABRM COc1cc(OC)cc(-c2cc(=O)o[n-]2)c1 ZINC000071976552 175009863 /nfs/dbraw/zinc/00/98/63/175009863.db2.gz CCIJZJSQZJHZMP-UHFFFAOYSA-N -1 0 221.212 2.064 40 0 BEABRM COc1ccc(-c2cc(C(=O)[O-])no2)c(OC)c1 ZINC000022222880 175031083 /nfs/dbraw/zinc/03/10/83/175031083.db2.gz GOSONXHPINOGHN-UHFFFAOYSA-N -1 0 249.222 2.057 40 0 BEABRM COc1ccc(-c2ccc(C(=O)[O-])o2)cc1N ZINC000073640296 175033442 /nfs/dbraw/zinc/03/34/42/175033442.db2.gz ZHZFALHSJRACLK-UHFFFAOYSA-N -1 0 233.223 2.236 40 0 BEABRM COc1ccc(-c2nc(C(=O)[O-])c(C)[nH]2)cc1 ZINC000020417921 175038305 /nfs/dbraw/zinc/03/83/05/175038305.db2.gz ZVPDNGOBUDUCMJ-UHFFFAOYSA-N -1 0 232.239 2.092 40 0 BEABRM COc1cccc(-c2ccc(C(=O)[O-])[nH]2)c1 ZINC000041229532 175234493 /nfs/dbraw/zinc/23/44/93/175234493.db2.gz URBIPDRCIKSANY-UHFFFAOYSA-N -1 0 217.224 2.389 40 0 BEABRM COc1cccc(C(=O)C[C@H](C)CC(=O)[O-])c1 ZINC000015441751 175242911 /nfs/dbraw/zinc/24/29/11/175242911.db2.gz GTOHGLAQCKOYOL-VIFPVBQESA-N -1 0 236.267 2.379 40 0 BEABRM COc1ccccc1-c1nocc1C(=O)[O-] ZINC000071521116 175311762 /nfs/dbraw/zinc/31/17/62/175311762.db2.gz SMBFHGGTGTZMEE-UHFFFAOYSA-N -1 0 219.196 2.048 40 0 BEABRM COc1ccccc1[C@@H]1OC(=N)C(O)=C1[O-] ZINC000104239660 175350118 /nfs/dbraw/zinc/35/01/18/175350118.db2.gz OMDYIJSSUNLXHH-JTQLQIEISA-N -1 0 221.212 2.071 40 0 BEABRM C[C@@H](Cc1cc(F)ccc1F)C(=O)[O-] ZINC000043459157 175770124 /nfs/dbraw/zinc/77/01/24/175770124.db2.gz GATIIXYLIXZALQ-LURJTMIESA-N -1 0 200.184 2.228 40 0 BEABRM C[C@@H](SCC(=O)c1ccccc1)C(=O)[O-] ZINC000006852756 176007128 /nfs/dbraw/zinc/00/71/28/176007128.db2.gz MUKLLYPHTKCERM-MRVPVSSYSA-N -1 0 224.281 2.076 40 0 BEABRM C[C@H](O)[C@@H](CCCc1ccccc1)C(=O)[O-] ZINC000059705277 177006101 /nfs/dbraw/zinc/00/61/01/177006101.db2.gz LXZZBKVFUSJZKV-CMPLNLGQSA-N -1 0 222.284 2.091 40 0 BEABRM C[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)[O-] ZINC000072187480 177093649 /nfs/dbraw/zinc/09/36/49/177093649.db2.gz OBOHPFVTEILYQF-IUCAKERBSA-N -1 0 243.303 2.107 40 0 BEABRM C[C@H]1CCC[C@@H](C(=O)[O-])N1C(=O)OC(C)(C)C ZINC000091304388 177114162 /nfs/dbraw/zinc/11/41/62/177114162.db2.gz KHAUJGIQMJDINW-IUCAKERBSA-N -1 0 243.303 2.249 40 0 BEABRM CC(C)C(=CC[P@@](=O)([O-])O)C(C)C ZINC000146867821 487678634 /nfs/dbraw/zinc/67/86/34/487678634.db2.gz QBPVCOJPXHYHJV-UHFFFAOYSA-N -1 0 206.222 2.403 40 0 BEABRM CC[C@H](c1ccc(C(=O)[O-])o1)n1cccn1 ZINC000062702086 323090998 /nfs/dbraw/zinc/09/09/98/323090998.db2.gz JOSCVRKLDKBZOU-MRVPVSSYSA-N -1 0 220.228 2.174 40 0 BEABRM CC(C)C(=O)NC[C@@H](CC(=O)[O-])c1ccccc1 ZINC000062702190 323091114 /nfs/dbraw/zinc/09/11/14/323091114.db2.gz XWKFLAFKGXGJBM-GFCCVEGCSA-N -1 0 249.310 2.017 40 0 BEABRM O=C([O-])COc1ccc2ccccc2c1O ZINC000065742962 488014286 /nfs/dbraw/zinc/01/42/86/488014286.db2.gz LXSWIXILIIQGNV-UHFFFAOYSA-N -1 0 218.208 2.009 40 0 in-vitro BEABRM Cc1cn2c(/C=C/C(=O)[O-])c(Cl)nc2s1 ZINC000256054075 487555662 /nfs/dbraw/zinc/55/56/62/487555662.db2.gz UWBOTJXIPPYXTL-NSCUHMNNSA-N -1 0 242.687 2.455 40 0 BEABRM C[C@@H]1O[C@@H]2CCC[C@H](CC(=O)[O-])[C@H]2[C@@H]1C ZINC000242554697 525604554 /nfs/dbraw/zinc/60/45/54/525604554.db2.gz MTYHLPGWADWHSZ-VEOFNUSFSA-N -1 0 212.289 2.301 40 0 BEABRM Cc1cc(=O)n(CCCc2ccccc2)[n-]1 ZINC000005378575 980067890 /nfs/dbraw/zinc/06/78/90/980067890.db2.gz UKNIIQCTLSHOGP-UHFFFAOYSA-N -1 0 216.284 2.118 40 0 BEABRM S=C1[N-]C(Cc2ccccc2)CS1 ZINC001560408705 991468492 /nfs/dbraw/zinc/46/84/92/991468492.db2.gz XEOTUJOIMUZZCO-UHFFFAOYSA-N -1 0 208.331 2.382 40 0 BEABRM C[C@@]1(CCC(=O)[O-])[C@@H]2CC[C@@]1(C)[C@@H](O)C2 ZINC000072207285 343976804 /nfs/dbraw/zinc/97/68/04/343976804.db2.gz KXIHOSNFVBVESP-DMWPJOQESA-N -1 0 212.289 2.038 40 0 BEABRM O=C([O-])c1cccc2[nH]c(-c3cccnc3)nc21 ZINC000062136942 187322976 /nfs/dbraw/zinc/32/29/76/187322976.db2.gz JORAKCUOJBWTKP-UHFFFAOYSA-N -1 0 239.234 2.323 40 0 BEABRM Cc1cc(N[C@H](C(=O)[O-])C(C)C)c(C)cc1N ZINC000223780527 178184103 /nfs/dbraw/zinc/18/41/03/178184103.db2.gz QKCFMCGIJYNWIO-LBPRGKRZSA-N -1 0 236.315 2.407 40 0 BEABRM CCN(CC(=O)[O-])c1ccccc1Cl ZINC000076608207 398243401 /nfs/dbraw/zinc/24/34/01/398243401.db2.gz YDPNWDFEKDHTBV-UHFFFAOYSA-N -1 0 213.664 2.251 40 0 BEABRM Cc1cc2c(cc1C)[C@@]1(C[C@@H]1C(=O)[O-])CCO2 ZINC000217037304 178287345 /nfs/dbraw/zinc/28/73/45/178287345.db2.gz SRXIHLBTCDMUHL-RISCZKNCSA-N -1 0 232.279 2.428 40 0 BEABRM Cc1ccc(-n2ncc(C(=O)[O-])c2F)cc1 ZINC000218309206 178349973 /nfs/dbraw/zinc/34/99/73/178349973.db2.gz QSXKNRQGOAPCQI-UHFFFAOYSA-N -1 0 220.203 2.018 40 0 BEABRM Nc1sc(-c2ccncc2)cc1C(=O)[O-] ZINC000072207299 259315084 /nfs/dbraw/zinc/31/50/84/259315084.db2.gz ZTCBEQREBSKZPR-UHFFFAOYSA-N -1 0 220.253 2.091 40 0 BEABRM O=c1[nH]c2ncccc2c([O-])c1-c1ccccc1 ZINC000001571950 342703735 /nfs/dbraw/zinc/70/37/35/342703735.db2.gz FUANMJYCVDVCLW-UHFFFAOYSA-N -1 0 238.246 2.296 40 0 BEABRM CCC[C@H](O)[C@](C)(C(=O)[O-])c1ccccc1 ZINC000001577595 342704123 /nfs/dbraw/zinc/70/41/23/342704123.db2.gz XRHHBKJQHNRZHN-WCQYABFASA-N -1 0 222.284 2.190 40 0 BEABRM C[C@@H](C(=O)[O-])[C@@]1(O)CCCCc2ccccc21 ZINC000001594150 342704796 /nfs/dbraw/zinc/70/47/96/342704796.db2.gz VYWMGWNCUHHHEM-HZMBPMFUSA-N -1 0 234.295 2.321 40 0 BEABRM Nc1cccc(C(=O)c2ccccc2C(=O)[O-])c1 ZINC000001669765 342707833 /nfs/dbraw/zinc/70/78/33/342707833.db2.gz GLPFSDPAITZWBL-UHFFFAOYSA-N -1 0 241.246 2.198 40 0 BEABRM COc1cc(C(=O)[O-])c(O)c(C(C)(C)C)c1 ZINC000001673130 342707942 /nfs/dbraw/zinc/70/79/42/342707942.db2.gz XDEGFEIFKRWJQI-UHFFFAOYSA-N -1 0 224.256 2.397 40 0 BEABRM CO[C@@H](C(=O)[O-])c1ccc(Br)cc1 ZINC000001715281 342710882 /nfs/dbraw/zinc/71/08/82/342710882.db2.gz IIKGWGCSARLGNN-MRVPVSSYSA-N -1 0 245.072 2.221 40 0 BEABRM O=C([O-])[C@](O)(c1ccsc1)c1ccccc1 ZINC000001734694 342711866 /nfs/dbraw/zinc/71/18/66/342711866.db2.gz NGRIKMVPULGUNF-GFCCVEGCSA-N -1 0 234.276 2.069 40 0 BEABRM O=C([O-])c1ccc([C@H]2CCCC[C@H]2O)cc1 ZINC000001748061 342712100 /nfs/dbraw/zinc/71/21/00/342712100.db2.gz MNOUEENIDCJOOZ-VXGBXAGGSA-N -1 0 220.268 2.403 40 0 BEABRM O=C([O-])c1ccc([C@@H]2CCCC[C@H]2O)cc1 ZINC000001748063 342712144 /nfs/dbraw/zinc/71/21/44/342712144.db2.gz MNOUEENIDCJOOZ-NWDGAFQWSA-N -1 0 220.268 2.403 40 0 BEABRM CCOc1[n-]c(Cl)nc2nc(Cl)nc1-2 ZINC000004430282 342747890 /nfs/dbraw/zinc/74/78/90/342747890.db2.gz CREJETOQUHDSGI-UHFFFAOYSA-N -1 0 233.058 2.058 40 0 BEABRM CCOc1ccc(N[C@@H](CC)C(=O)[O-])cc1 ZINC000008702745 342802790 /nfs/dbraw/zinc/80/27/90/342802790.db2.gz RTQHZFCBYHXDRW-NSHDSACASA-N -1 0 223.272 2.360 40 0 BEABRM C[C@H](Nc1cccc(Br)c1)C(=O)[O-] ZINC000008702706 342802880 /nfs/dbraw/zinc/80/28/80/342802880.db2.gz RZKNPTBIKBLHJG-LURJTMIESA-N -1 0 244.088 2.334 40 0 BEABRM COc1cc(SC)sc1C(=O)[O-] ZINC000075604696 259322934 /nfs/dbraw/zinc/32/29/34/259322934.db2.gz ZQBXCXJXRBMCLT-UHFFFAOYSA-N -1 0 204.272 2.177 40 0 BEABRM CCOc1cc(Cl)c(C(=O)[O-])cc1OC ZINC000113408291 398308168 /nfs/dbraw/zinc/30/81/68/398308168.db2.gz FRJCKGYHNHFDGF-UHFFFAOYSA-N -1 0 230.647 2.446 40 0 BEABRM O=C([O-])[C@H](C[C@@H]1CCCCO1)C(F)(F)F ZINC000016159178 342907264 /nfs/dbraw/zinc/90/72/64/342907264.db2.gz NNERFLUWPQXZJM-BQBZGAKWSA-N -1 0 226.194 2.209 40 0 BEABRM O=C([O-])[C@@H]1CCC2(C1)SCCCS2 ZINC000217905231 398324687 /nfs/dbraw/zinc/32/46/87/398324687.db2.gz PJKRPIWBXSBWNX-SSDOTTSWSA-N -1 0 218.343 2.438 40 0 BEABRM Cc1cc2c(c(C)c1)[C@H](CC(=O)[O-])CO2 ZINC000084771965 398327355 /nfs/dbraw/zinc/32/73/55/398327355.db2.gz ROIYRRVXFBPGEM-SECBINFHSA-N -1 0 206.241 2.254 40 0 BEABRM CN(CCCCCC(=O)[O-])c1cccc(O)c1 ZINC000022054083 343037430 /nfs/dbraw/zinc/03/74/30/343037430.db2.gz DMBQUFNFVJPLMV-UHFFFAOYSA-N -1 0 237.299 2.473 40 0 in-vitro BEABRM CC(C)c1cc([C@@H]2CCCN2CC(=O)[O-])on1 ZINC000012397337 343094218 /nfs/dbraw/zinc/09/42/18/343094218.db2.gz HOPSMPWPNXXOQI-JTQLQIEISA-N -1 0 238.287 2.020 40 0 BEABRM CCCc1cc(COCCCC(=O)[O-])on1 ZINC000012398808 343094809 /nfs/dbraw/zinc/09/48/09/343094809.db2.gz PPJGXEXILHTFLE-UHFFFAOYSA-N -1 0 227.260 2.009 40 0 BEABRM CCC/C=C/C=C/C[C@H](CC(=O)[O-])NC(C)=O ZINC000031163445 168426953 /nfs/dbraw/zinc/42/69/53/168426953.db2.gz BSATYPPYQRYOBE-SJFBBLFCSA-N -1 0 239.315 2.268 40 0 biogenic,in-vitro BEABRM Cc1ccc(Br)c(O)c1C(=O)[O-] ZINC000003848138 187246904 /nfs/dbraw/zinc/24/69/04/187246904.db2.gz ALHFXRQGKQLVTR-UHFFFAOYSA-N -1 0 231.045 2.161 40 0 BEABRM Nc1cc(-c2ccc(C(=O)[O-])cc2)ccn1 ZINC000036644177 343321775 /nfs/dbraw/zinc/32/17/75/343321775.db2.gz XFMVNSCWFBXSHC-UHFFFAOYSA-N -1 0 214.224 2.029 40 0 BEABRM COc1cc(C)c(Cl)cc1C(=O)[O-] ZINC000036198904 343312140 /nfs/dbraw/zinc/31/21/40/343312140.db2.gz XPKNIGFRIFWPQP-UHFFFAOYSA-N -1 0 200.621 2.355 40 0 BEABRM CC(C)=CC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000034239568 187257697 /nfs/dbraw/zinc/25/76/97/187257697.db2.gz YTDSOUMESZDICW-VIFPVBQESA-N -1 0 243.303 2.321 40 0 BEABRM COc1ccc(Cc2ccc(C(=O)[O-])[nH]2)cc1 ZINC000076030210 187279369 /nfs/dbraw/zinc/27/93/69/187279369.db2.gz DMPRAZULPSYVLL-UHFFFAOYSA-N -1 0 231.251 2.312 40 0 BEABRM O=C([O-])c1cccc2[nH]c(-c3ccccn3)nc21 ZINC000035962973 344081005 /nfs/dbraw/zinc/08/10/05/344081005.db2.gz ORKPQHISLNQQGP-UHFFFAOYSA-N -1 0 239.234 2.323 40 0 BEABRM CC(=O)Nc1cc(C)nc2ccc(C(=O)[O-])cc21 ZINC000057348056 259373951 /nfs/dbraw/zinc/37/39/51/259373951.db2.gz FXPGCGAWAUJCOX-UHFFFAOYSA-N -1 0 244.250 2.200 40 0 BEABRM C[C@@H](CC(=O)[O-])CC(=O)c1cccs1 ZINC000015441796 344204339 /nfs/dbraw/zinc/20/43/39/344204339.db2.gz KJUUVTWVCRWMBQ-SSDOTTSWSA-N -1 0 212.270 2.432 40 0 BEABRM Nc1ncc(Cc2ccc(C(=O)[O-])cc2)s1 ZINC000020596518 344512929 /nfs/dbraw/zinc/51/29/29/344512929.db2.gz FQKYQEQAQULHMK-UHFFFAOYSA-N -1 0 234.280 2.014 40 0 BEABRM CCc1c([O-])c2ccc(Cl)cc2[nH]c1=O ZINC000002557564 537853982 /nfs/dbraw/zinc/85/39/82/537853982.db2.gz DWLYXFDJRCFUND-UHFFFAOYSA-N -1 0 223.659 2.450 40 0 BEABRM CC[C@@H](c1ccc(C(=O)[O-])o1)n1cccn1 ZINC000062702084 323090959 /nfs/dbraw/zinc/09/09/59/323090959.db2.gz JOSCVRKLDKBZOU-QMMMGPOBSA-N -1 0 220.228 2.174 40 0 BEABRM CCOc1ccccc1N(C)[C@H](CC)C(=O)[O-] ZINC000260679475 323107660 /nfs/dbraw/zinc/10/76/60/323107660.db2.gz OQEXSHKWCQLYQZ-SNVBAGLBSA-N -1 0 237.299 2.385 40 0 BEABRM CCOc1ccccc1O[C@H](CC)C(=O)[O-] ZINC000008729619 346683674 /nfs/dbraw/zinc/68/36/74/346683674.db2.gz GFOGXNDKJDRDAD-SECBINFHSA-N -1 0 224.256 2.327 40 0 BEABRM Cc1cccc(OCc2ncc(C(=O)[O-])cn2)c1 ZINC000026505769 179173415 /nfs/dbraw/zinc/17/34/15/179173415.db2.gz PBCBDNULKYPZHO-UHFFFAOYSA-N -1 0 244.250 2.062 40 0 BEABRM COc1cc(C)c(/C=C\C(=O)[O-])cc1OC ZINC000017423377 347244116 /nfs/dbraw/zinc/24/41/16/347244116.db2.gz CFNVAYXXQASCPQ-PLNGDYQASA-N -1 0 222.240 2.110 40 0 BEABRM Cc1cccc2c(OCC(=O)[O-])ccnc12 ZINC000045928517 179212533 /nfs/dbraw/zinc/21/25/33/179212533.db2.gz ZQJTXKNZUYODTL-UHFFFAOYSA-N -1 0 217.224 2.007 40 0 BEABRM Cc1nc(-c2ccc(C)cc2)n(O)c1C(=O)[O-] ZINC000075394497 347320034 /nfs/dbraw/zinc/32/00/34/347320034.db2.gz SVGGQRSLRDKKAT-UHFFFAOYSA-N -1 0 232.239 2.102 40 0 BEABRM Cc1cccn1Cc1ccc(C(=O)[O-])o1 ZINC000226032235 179354708 /nfs/dbraw/zinc/35/47/08/179354708.db2.gz GLQLNFGQDJWVAQ-UHFFFAOYSA-N -1 0 205.213 2.136 40 0 BEABRM Cc1cc(-c2ccc(C(=O)[O-])cc2)no1 ZINC000205480983 348530916 /nfs/dbraw/zinc/53/09/16/348530916.db2.gz JWBIWUOPXGTSBK-UHFFFAOYSA-N -1 0 203.197 2.348 40 0 BEABRM O=C([O-])c1ccc(Cl)nc1C(F)F ZINC000072190630 191004525 /nfs/dbraw/zinc/00/45/25/191004525.db2.gz JBVCDYPLKCPGFA-UHFFFAOYSA-N -1 0 207.563 2.371 40 0 BEABRM O=C([O-])C(F)(F)C(F)(F)/C(F)=C\Cl ZINC000083325977 191007115 /nfs/dbraw/zinc/00/71/15/191007115.db2.gz VVMMFOBAGFALDI-OWOJBTEDSA-N -1 0 224.512 2.391 40 0 BEABRM Cc1nc2ccccc2n1[C@H](C)CC(=O)[O-] ZINC000035741154 180103169 /nfs/dbraw/zinc/10/31/69/180103169.db2.gz OKIXBZKGCOTSCO-MRVPVSSYSA-N -1 0 218.256 2.380 40 0 BEABRM O=C([O-])c1ccc2c(n1)[nH]c1ccccc12 ZINC000031894434 350174599 /nfs/dbraw/zinc/17/45/99/350174599.db2.gz COXBGOHMNNTQRB-UHFFFAOYSA-N -1 0 212.208 2.414 40 0 BEABRM O=C([O-])[C@@H]1C[C@H]1C(=O)c1ccc(Cl)cc1 ZINC000034214952 350259437 /nfs/dbraw/zinc/25/94/37/350259437.db2.gz NHXPAMGWDIVOJR-RKDXNWHRSA-N -1 0 224.643 2.243 40 0 BEABRM Cc1nn(C(C)(C)C)c(C)c1/C=C/C(=O)[O-] ZINC000002387830 180332610 /nfs/dbraw/zinc/33/26/10/180332610.db2.gz VDLNFVMVEXTABV-VOTSOKGWSA-N -1 0 222.288 2.353 40 0 BEABRM Cc1nn2c(c1C(=O)[O-])N[C@H](c1ccccc1)C2 ZINC000096530333 180394498 /nfs/dbraw/zinc/39/44/98/180394498.db2.gz JDUQHGKLVIXIBT-JTQLQIEISA-N -1 0 243.266 2.057 40 0 BEABRM O=C([O-])c1ccccc1C(=O)Nc1ccncc1 ZINC000001512611 362990458 /nfs/dbraw/zinc/99/04/58/362990458.db2.gz RLEVXODSFIUNMV-UHFFFAOYSA-N -1 0 242.234 2.032 40 0 BEABRM Cc1ccc(Cl)c2c(O)c(C(=O)[O-])cnc12 ZINC000005988385 351360301 /nfs/dbraw/zinc/36/03/01/351360301.db2.gz ODWHMFQIJMCAAU-UHFFFAOYSA-N -1 0 237.642 2.188 40 0 BEABRM O=C([O-])c1cnc2ccccc2c1-n1ccnc1 ZINC000041718608 351595625 /nfs/dbraw/zinc/59/56/25/351595625.db2.gz VNDKBZDLKSQPAR-UHFFFAOYSA-N -1 0 239.234 2.119 40 0 BEABRM CC(C)(C)OC(=O)Nc1ncccc1C(=O)[O-] ZINC000002386128 363183401 /nfs/dbraw/zinc/18/34/01/363183401.db2.gz QOLVIDCTVDCBCQ-UHFFFAOYSA-N -1 0 238.243 2.127 40 0 BEABRM Cc1cn2c(nc(Cl)c2C(=O)[O-])s1 ZINC000211399760 352608980 /nfs/dbraw/zinc/60/89/80/352608980.db2.gz LTFWTXWGHYGHEH-UHFFFAOYSA-N -1 0 216.649 2.056 40 0 BEABRM Cn1nc(-c2c(F)cccc2F)cc1C(=O)[O-] ZINC000077606213 180798375 /nfs/dbraw/zinc/79/83/75/180798375.db2.gz NDAZFCWIZAEBOU-UHFFFAOYSA-N -1 0 238.193 2.064 40 0 BEABRM CC(C)(C)c1ccc(S(=O)(=O)[O-])s1 ZINC000001690834 187926414 /nfs/dbraw/zinc/92/64/14/187926414.db2.gz VQIKSHUGHZMRPE-UHFFFAOYSA-N -1 0 220.315 2.292 40 0 BEABRM S=c1[n-]c2c(ncnc2Cl)s1 ZINC000217468998 188008172 /nfs/dbraw/zinc/00/81/72/188008172.db2.gz HYTQJDBPWYRNTG-UHFFFAOYSA-N -1 0 203.679 2.028 40 0 BEABRM Nc1cc(-c2ccccc2)cc(C(=O)[O-])c1O ZINC000057339832 188258661 /nfs/dbraw/zinc/25/86/61/188258661.db2.gz FNJSAYWTLIANOH-UHFFFAOYSA-N -1 0 229.235 2.340 40 0 BEABRM O=C([O-])c1ccc(Cl)nc1Br ZINC000082046742 188294089 /nfs/dbraw/zinc/29/40/89/188294089.db2.gz ZGEKPOXPYZIYKN-UHFFFAOYSA-N -1 0 236.452 2.196 40 0 BEABRM CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1CC(=O)[O-] ZINC000026894859 188357194 /nfs/dbraw/zinc/35/71/94/188357194.db2.gz LUDNITDSPWSZOI-BDAKNGLRSA-N -1 0 243.303 2.155 40 0 BEABRM CCOc1ccccc1-c1ncc(C(=O)[O-])cn1 ZINC000008730978 188343610 /nfs/dbraw/zinc/34/36/10/188343610.db2.gz LXIHLKOXDSANMS-UHFFFAOYSA-N -1 0 244.250 2.241 40 0 BEABRM CC(C)n1c2cccc(F)c2nc1C(=O)[O-] ZINC000211908832 356060021 /nfs/dbraw/zinc/06/00/21/356060021.db2.gz JOOKZAZFGVOCRK-UHFFFAOYSA-N -1 0 222.219 2.455 40 0 BEABRM Cc1c([O-])c2cc(Cl)ccc2[nH]c1=O ZINC000222241654 538576908 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224.281 2.076 40 0 BEABRM C[C@H]1CCn2c3ccc(C(=O)[O-])cc3nc2C1 ZINC000049455168 177210638 /nfs/dbraw/zinc/21/06/38/177210638.db2.gz LOJUHWIQLCZRJD-QMMMGPOBSA-N -1 0 230.267 2.317 40 0 BEABRM C[Si](C)(C)c1ccc(C(=O)[O-])c(F)c1F ZINC000169807292 177500225 /nfs/dbraw/zinc/50/02/25/177500225.db2.gz ZQIOJKVRZLZAKQ-UHFFFAOYSA-N -1 0 230.286 2.208 40 0 BEABRM Cc1c2ccccc2oc(=O)c1CCC(=O)[O-] ZINC000082103792 177581465 /nfs/dbraw/zinc/58/14/65/177581465.db2.gz NNZQZCTXWAIQQV-UHFFFAOYSA-N -1 0 232.235 2.119 40 0 BEABRM O=C([O-])[C@H]1c2ccccc2C(=O)OC12CCCC2 ZINC000062702397 323091048 /nfs/dbraw/zinc/09/10/48/323091048.db2.gz WIVDZWMYBLVILF-LLVKDONJSA-N -1 0 246.262 2.338 40 0 BEABRM O=C([O-])Cc1cc(-c2ccccc2F)on1 ZINC000036657697 491068151 /nfs/dbraw/zinc/06/81/51/491068151.db2.gz SEIKGNYUQIJGGB-UHFFFAOYSA-N -1 0 221.187 2.108 40 0 BEABRM CCCOc1nn(C)c2cc(C(=O)[O-])ccc21 ZINC000225772109 520503671 /nfs/dbraw/zinc/50/36/71/520503671.db2.gz VBCUEVZEEHEGMR-UHFFFAOYSA-N -1 0 234.255 2.060 40 0 BEABRM CC(C)Oc1nn(C)c2cc(C(=O)[O-])ccc12 ZINC000225772049 519786250 /nfs/dbraw/zinc/78/62/50/519786250.db2.gz QVEQCNVDNPFJKY-UHFFFAOYSA-N -1 0 234.255 2.059 40 0 BEABRM CCCCN1Cc2cccc(C(=O)[O-])c2C1=O ZINC000225769396 520599574 /nfs/dbraw/zinc/59/95/74/520599574.db2.gz UYXMCQRPSGSHKH-UHFFFAOYSA-N -1 0 233.267 2.141 40 0 BEABRM O=C([O-])c1cc(Cl)cc2c1OCC=C2 ZINC000228958914 526346053 /nfs/dbraw/zinc/34/60/53/526346053.db2.gz NGZVTSCYHUOHDB-UHFFFAOYSA-N -1 0 210.616 2.444 40 0 BEABRM Nc1cc(C(F)(F)F)c(CC(=O)[O-])cc1F ZINC000228906720 527448360 /nfs/dbraw/zinc/44/83/60/527448360.db2.gz CYNPBRLWOVUJKJ-UHFFFAOYSA-N -1 0 237.152 2.054 40 0 BEABRM Nc1cc(Cl)c(CC(=O)[O-])c(Cl)c1 ZINC000228906191 527449663 /nfs/dbraw/zinc/44/96/63/527449663.db2.gz KGRKTBNHZRDZKE-UHFFFAOYSA-N -1 0 220.055 2.203 40 0 BEABRM Cn1nc(OCC2CC2)c2ccc(C(=O)[O-])cc21 ZINC000225772200 527556581 /nfs/dbraw/zinc/55/65/81/527556581.db2.gz KWDBLSUNRGYQQF-UHFFFAOYSA-N -1 0 246.266 2.060 40 0 BEABRM CCCC1CC(c2cc(C(=O)[O-])n[nH]2)C1 ZINC000685937691 635303724 /nfs/dbraw/zinc/30/37/24/635303724.db2.gz OJBOPPXJKFZUSK-UHFFFAOYSA-N -1 0 208.261 2.402 40 0 BEABRM C[C@H]1CC[C@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1 ZINC000148485800 1166319831 /nfs/dbraw/zinc/31/98/31/1166319831.db2.gz DXLXYTLOWYXOHQ-DTWKUNHWSA-N -1 0 243.303 2.107 40 0 BEABRM COc1cc(C(=O)[O-])cc(C)c1/C=C/[C@H](C)O ZINC001534679510 990455491 /nfs/dbraw/zinc/45/54/91/990455491.db2.gz WXRCGZDELRTFHW-MOVJSRMASA-N -1 0 236.267 2.096 40 0 BEABRM CC1CC[C@@H](C(=O)[O-])N1C(=O)OC(C)(C)C ZINC001560405425 991468087 /nfs/dbraw/zinc/46/80/87/991468087.db2.gz WYKGHPJQGSTEHG-QMMMGPOBSA-N -1 0 228.268 2.022 40 0 BEABRM CC(C)(C)OC(=O)N1C(C(=O)[O-])[C@H]2CC[C@@H]1C2 ZINC001560410200 991471841 /nfs/dbraw/zinc/47/18/41/991471841.db2.gz JJINKMKCUHGMFQ-JGVFFNPUSA-N -1 0 240.279 2.022 40 0 BEABRM CCC(CC)(NC(=O)c1ccccc1)C(=O)[O-] ZINC000001602528 168331600 /nfs/dbraw/zinc/33/16/00/168331600.db2.gz PCERNPAYEXRWNC-UHFFFAOYSA-N -1 0 235.283 2.060 40 0 BEABRM Cc1cc(F)c2nccc(C(=O)[O-])c2c1 ZINC000085400024 178075433 /nfs/dbraw/zinc/07/54/33/178075433.db2.gz OLYUNHDMCYQORO-UHFFFAOYSA-N -1 0 205.188 2.381 40 0 BEABRM O=C([O-])CCCCCCC/C=C/CO ZINC000014512621 259301988 /nfs/dbraw/zinc/30/19/88/259301988.db2.gz BPHFVCJDRAVONJ-SOFGYWHQSA-N -1 0 200.278 2.350 40 0 biogenic,in-vitro BEABRM Cc1cc(O)c(C(C)C)cc1S(=O)(=O)[O-] ZINC000001577209 178194650 /nfs/dbraw/zinc/19/46/50/178194650.db2.gz LYWNNXMNOSKLHY-UHFFFAOYSA-N -1 0 230.285 2.071 40 0 BEABRM Cc1n[nH]c2c1cc(C)c(C)c2C(=O)[O-] ZINC000008652828 178277669 /nfs/dbraw/zinc/27/76/69/178277669.db2.gz LDVTWCHYRKMRQT-UHFFFAOYSA-N -1 0 204.229 2.186 40 0 BEABRM Cc1ccc(-c2noc(CCC(=O)[O-])n2)cc1C ZINC000075817330 178341772 /nfs/dbraw/zinc/34/17/72/178341772.db2.gz DBHOAPMNCLTKBD-UHFFFAOYSA-N -1 0 246.266 2.371 40 0 BEABRM O=C([O-])/C=C/c1ccnc2c(F)cccc12 ZINC000072206436 259314898 /nfs/dbraw/zinc/31/48/98/259314898.db2.gz UFXVAFWHOIIVHW-SNAWJCMRSA-N -1 0 217.199 2.472 40 0 BEABRM O=C(C1=C([O-])c2ccccc2C1)c1cccnc1 ZINC000001564475 342703063 /nfs/dbraw/zinc/70/30/63/342703063.db2.gz OIRQRFHZNILPAA-CYBMUJFWSA-N -1 0 237.258 2.320 40 0 BEABRM CCC[C@](C)(NC(=O)c1ccccc1)C(=O)[O-] ZINC000001602530 342705293 /nfs/dbraw/zinc/70/52/93/342705293.db2.gz MCEIPKQWJUSRND-ZDUSSCGKSA-N -1 0 235.283 2.060 40 0 BEABRM O=C([O-])[C@H](c1ccccc1)[C@@]1(O)C=CCCC1 ZINC000001675350 342708229 /nfs/dbraw/zinc/70/82/29/342708229.db2.gz IDPCFIYJYAVFFE-GXTWGEPZSA-N -1 0 232.279 2.326 40 0 BEABRM Nc1ccc([C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000005593615 342766673 /nfs/dbraw/zinc/76/66/73/342766673.db2.gz QBRNBNXTYYYOBH-CYBMUJFWSA-N -1 0 227.263 2.485 40 0 BEABRM C[C@@](C(=O)[O-])(c1ccccc1)C1(O)CCCC1 ZINC000006482092 342778505 /nfs/dbraw/zinc/77/85/05/342778505.db2.gz CBGJVRRVEACAJP-ZDUSSCGKSA-N -1 0 234.295 2.334 40 0 BEABRM Nc1nc(-c2ccccc2)ccc1C(=O)[O-] ZINC000038541208 342787878 /nfs/dbraw/zinc/78/78/78/342787878.db2.gz WBWNWGVUZCLHFV-UHFFFAOYSA-N -1 0 214.224 2.029 40 0 BEABRM Cc1sc(-c2ccncc2)nc1C(=O)[O-] ZINC000007952125 342795122 /nfs/dbraw/zinc/79/51/22/342795122.db2.gz DCBTVXZKNDGXKS-UHFFFAOYSA-N -1 0 220.253 2.212 40 0 BEABRM O=C([O-])[C@@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 ZINC000225760583 342834542 /nfs/dbraw/zinc/83/45/42/342834542.db2.gz DGBXKFVUWZAVCW-XUTVFYLZSA-N -1 0 238.205 2.065 40 0 BEABRM CC(C)(C)C(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000011639042 342842299 /nfs/dbraw/zinc/84/22/99/342842299.db2.gz LYNZIBWZMSKGQD-UHFFFAOYSA-N -1 0 237.255 2.075 40 0 BEABRM O=C([O-])c1c(Cl)cncc1Br ZINC000238701033 259325396 /nfs/dbraw/zinc/32/53/96/259325396.db2.gz ABZVXDSMPQULJL-UHFFFAOYSA-N -1 0 236.452 2.196 40 0 BEABRM C[C@@H]1Nc2ccccc2[C@@H](C)[C@H]1C(=O)[O-] ZINC000242648383 259326304 /nfs/dbraw/zinc/32/63/04/259326304.db2.gz QVQNTCOQTCPKLU-VHSKPIJISA-N -1 0 205.257 2.305 40 0 BEABRM CC(=O)Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000016607811 342913537 /nfs/dbraw/zinc/91/35/37/342913537.db2.gz FYEJDZMCBMJDAK-LBPRGKRZSA-N -1 0 230.267 2.004 40 0 BEABRM CN(CCCC(=O)[O-])c1ccccc1F ZINC000050005189 398333627 /nfs/dbraw/zinc/33/36/27/398333627.db2.gz RTLQJQAGMRNJGQ-UHFFFAOYSA-N -1 0 211.236 2.127 40 0 BEABRM O=C([O-])C1(c2ncccc2C(F)(F)F)CC1 ZINC000095094308 346899403 /nfs/dbraw/zinc/89/94/03/346899403.db2.gz FFCWBVQEUJZSOG-UHFFFAOYSA-N -1 0 231.173 2.217 40 0 BEABRM O=C([O-])c1cnc2[nH]ccc(C(F)(F)F)c1-2 ZINC000044700133 343008876 /nfs/dbraw/zinc/00/88/76/343008876.db2.gz QMWGGTKYEPMYDB-UHFFFAOYSA-N -1 0 230.145 2.280 40 0 BEABRM CC[C@H]1CC[C@@H](C(=O)[O-])N1C(=O)OC(C)(C)C ZINC000088343565 259356488 /nfs/dbraw/zinc/35/64/88/259356488.db2.gz AREPFWVWZHSJPD-IUCAKERBSA-N -1 0 243.303 2.249 40 0 BEABRM CCOC(=O)C1=C([O-])c2cc3ccccc3n2C1 ZINC000039249900 346930966 /nfs/dbraw/zinc/93/09/66/346930966.db2.gz NPJLELHWBJVTMQ-SNVBAGLBSA-N -1 0 243.262 2.017 40 0 BEABRM O=C([O-])c1c(Cl)cnc(Cl)c1F ZINC000034600005 343275815 /nfs/dbraw/zinc/27/58/15/343275815.db2.gz XXKZEJNVNFYDAP-UHFFFAOYSA-N -1 0 209.991 2.226 40 0 BEABRM O=C([O-])c1c(Cl)cnc(F)c1Cl ZINC000036467253 343319164 /nfs/dbraw/zinc/31/91/64/343319164.db2.gz MXARXLYFYAKILY-UHFFFAOYSA-N -1 0 209.991 2.226 40 0 BEABRM CCOc1ccc(O[C@@H](CC)C(=O)[O-])cc1 ZINC000008729622 344243896 /nfs/dbraw/zinc/24/38/96/344243896.db2.gz ZUYNVKYBZLGKMH-NSHDSACASA-N -1 0 224.256 2.327 40 0 BEABRM Cc1ccc2c(c1)NC[C@H](CCC(=O)[O-])C2 ZINC000084780496 344475233 /nfs/dbraw/zinc/47/52/33/344475233.db2.gz XKIRXMIOZMWXOL-SNVBAGLBSA-N -1 0 219.284 2.444 40 0 BEABRM COc1ccc(C2(C(=O)[O-])CC2)cc1Cl ZINC000071532977 537896779 /nfs/dbraw/zinc/89/67/79/537896779.db2.gz IJNNWPMZHGIFOW-UHFFFAOYSA-N -1 0 226.659 2.465 40 0 BEABRM Cc1cccc(-c2oncc2C(=O)[O-])c1 ZINC000008700110 179000604 /nfs/dbraw/zinc/00/06/04/179000604.db2.gz XKORHFMJMKITHA-UHFFFAOYSA-N -1 0 203.197 2.348 40 0 BEABRM Cc1cccc(C)c1N(C)[C@@H](C)C(=O)[O-] ZINC000224983210 179039976 /nfs/dbraw/zinc/03/99/76/179039976.db2.gz SUPOSRWDUKXHCI-JTQLQIEISA-N -1 0 207.273 2.213 40 0 BEABRM Cc1cccc(N(C)[C@@H](C)C(=O)[O-])c1C ZINC000224981708 179118091 /nfs/dbraw/zinc/11/80/91/179118091.db2.gz XSOUPBVAJSIMLE-JTQLQIEISA-N -1 0 207.273 2.213 40 0 BEABRM CCOc1ccccc1N[C@@H](CC)C(=O)[O-] ZINC000008702743 346680961 /nfs/dbraw/zinc/68/09/61/346680961.db2.gz APNIEOLTQAZWAY-VIFPVBQESA-N -1 0 223.272 2.360 40 0 BEABRM CC[C@@H](SCc1ccco1)C(=O)[O-] ZINC000008729634 346683803 /nfs/dbraw/zinc/68/38/03/346683803.db2.gz BGJJRGMDHSZTRI-MRVPVSSYSA-N -1 0 200.259 2.376 40 0 BEABRM Cc1ccccc1-n1[n-]c2c(c1=O)CCC2 ZINC000100072155 179242188 /nfs/dbraw/zinc/24/21/88/179242188.db2.gz YXDOSCZLHDZDAS-UHFFFAOYSA-N -1 0 214.268 2.375 40 0 BEABRM Cc1ccccc1-c1nccc(C(=O)[O-])n1 ZINC000026505938 179239255 /nfs/dbraw/zinc/23/92/55/179239255.db2.gz PFYCIUZKPAQWJP-UHFFFAOYSA-N -1 0 214.224 2.150 40 0 BEABRM Cc1[nH]nc(C(=O)[O-])c1Cc1ccc(F)cc1 ZINC000072220411 179817350 /nfs/dbraw/zinc/81/73/50/179817350.db2.gz SMYLJADTZHRKPL-UHFFFAOYSA-N -1 0 234.230 2.146 40 0 BEABRM Cc1nc(N2CCCC2)c(Cl)cc1C(=O)[O-] ZINC000095097600 180000967 /nfs/dbraw/zinc/00/09/67/180000967.db2.gz IJDKFBIEEITMCW-UHFFFAOYSA-N -1 0 240.690 2.342 40 0 BEABRM Nc1cccnc1-c1cccc(C(=O)[O-])c1 ZINC000004244087 187585416 /nfs/dbraw/zinc/58/54/16/187585416.db2.gz SQTOVETVJWMCLR-UHFFFAOYSA-N -1 0 214.224 2.029 40 0 BEABRM Cc1ccc2c(OCC(=O)[O-])ccnc2c1C ZINC000045928597 353280773 /nfs/dbraw/zinc/28/07/73/353280773.db2.gz HXMYNFBWBOEAOY-UHFFFAOYSA-N -1 0 231.251 2.315 40 0 BEABRM C/C(Br)=C(/Br)C(=O)[O-] ZINC000001767681 188273971 /nfs/dbraw/zinc/27/39/71/188273971.db2.gz JLOCFBSZCRXEES-IHWYPQMZSA-N -1 0 243.882 2.092 40 0 BEABRM Cc1nc(Cc2ccc(F)cc2)ncc1C(=O)[O-] ZINC000043557934 188295543 /nfs/dbraw/zinc/29/55/43/188295543.db2.gz SKUVGLYCIRSGRV-UHFFFAOYSA-N -1 0 246.241 2.213 40 0 BEABRM CC(C)c1nc(C(F)(F)F)ncc1C(=O)[O-] ZINC000008699867 353407465 /nfs/dbraw/zinc/40/74/65/353407465.db2.gz GAKSCPNNFHCXNW-UHFFFAOYSA-N -1 0 234.177 2.317 40 0 BEABRM CC(=O)C=C([O-])c1cncc(Br)c1 ZINC000168546451 356112051 /nfs/dbraw/zinc/11/20/51/356112051.db2.gz IYCXNWJKZPMRCW-UHFFFAOYSA-N -1 0 242.072 2.006 40 0 BEABRM CCOc1nc2c(cccc2OC)cc1C(=O)[O-] ZINC000685937371 538761786 /nfs/dbraw/zinc/76/17/86/538761786.db2.gz OBFJUOBIWMTVJN-UHFFFAOYSA-N -1 0 247.250 2.340 40 0 BEABRM CSc1nc2nc(Cl)nc-2c(Cl)[n-]1 ZINC000008496800 359682380 /nfs/dbraw/zinc/68/23/80/359682380.db2.gz HCDIZFGKFJHVDP-UHFFFAOYSA-N -1 0 235.099 2.382 40 0 BEABRM O=C([O-])[C@H]1CCN1c1ccc(Cl)cc1 ZINC000118088457 370992201 /nfs/dbraw/zinc/99/22/01/370992201.db2.gz CIMUKURIXPLKPJ-SECBINFHSA-N -1 0 211.648 2.003 40 0 BEABRM Cc1ccc2cc(CCC(=O)[O-])cnc2c1N ZINC000256051374 370635639 /nfs/dbraw/zinc/63/56/39/370635639.db2.gz IXCIWVIAQDHNSI-UHFFFAOYSA-N -1 0 230.267 2.143 40 0 BEABRM CC(C)n1nc(C(=O)[O-])cc1C(F)(F)F ZINC000256052534 370636953 /nfs/dbraw/zinc/63/69/53/370636953.db2.gz NSHXFHUWJCWDHR-UHFFFAOYSA-N -1 0 222.166 2.181 40 0 BEABRM COc1ccc(CC(=O)[O-])cc1OC(C)(C)C ZINC000096024930 371379841 /nfs/dbraw/zinc/37/98/41/371379841.db2.gz DGSNIQUUYZLZMB-UHFFFAOYSA-N -1 0 238.283 2.500 40 0 BEABRM O=C([O-])C(O)(c1cccs1)c1cccs1 ZINC000002525482 371567139 /nfs/dbraw/zinc/56/71/39/371567139.db2.gz FVEJUHUCFCAYRP-UHFFFAOYSA-N -1 0 240.305 2.130 40 0 BEABRM O=C([O-])C1=CCCCN1Cc1ccccc1 ZINC000217466373 182426640 /nfs/dbraw/zinc/42/66/40/182426640.db2.gz CUXANBFQLUQXLI-UHFFFAOYSA-N -1 0 217.268 2.251 40 0 BEABRM O=C([O-])COc1ccc2cc(O)ccc2c1 ZINC000002023406 182471027 /nfs/dbraw/zinc/47/10/27/182471027.db2.gz VTKLOBJSPNLFHC-UHFFFAOYSA-N -1 0 218.208 2.009 40 0 in-vitro BEABRM O=C([O-])C[C@@H]1CC(=O)c2ccc(Cl)cc21 ZINC000199554936 182477993 /nfs/dbraw/zinc/47/79/93/182477993.db2.gz BTWMDBGRJAYOEG-LURJTMIESA-N -1 0 224.643 2.485 40 0 BEABRM O=C([O-])Cc1ccc(O)cc1C(F)(F)F ZINC000169796979 182491295 /nfs/dbraw/zinc/49/12/95/182491295.db2.gz PQKOWGLTNBRLRP-UHFFFAOYSA-N -1 0 220.146 2.038 40 0 BEABRM O=C([O-])[C@@H]1CCc2cc(Cl)ccc2O1 ZINC000095752076 182516428 /nfs/dbraw/zinc/51/64/28/182516428.db2.gz UIVQVPBZOASIML-VIFPVBQESA-N -1 0 212.632 2.118 40 0 BEABRM O=C([O-])[C@H](c1ccccc1)[C@H](O)C1CCCC1 ZINC000001746934 182530044 /nfs/dbraw/zinc/53/00/44/182530044.db2.gz WATXZLVPCPBXBW-CHWSQXEVSA-N -1 0 234.295 2.406 40 0 BEABRM O=C([O-])[C@@H]1CNc2ccc(C(F)(F)F)cc2C1 ZINC000138224580 182518332 /nfs/dbraw/zinc/51/83/32/182518332.db2.gz NDRCFMGLAMARKS-ZETCQYMHSA-N -1 0 245.200 2.374 40 0 BEABRM O=C([O-])c1cc(OCC(F)(F)F)cs1 ZINC000085656739 182557263 /nfs/dbraw/zinc/55/72/63/182557263.db2.gz NTKROJIYYAMXBJ-UHFFFAOYSA-N -1 0 226.175 2.387 40 0 BEABRM CCCN(CC(=O)[O-])c1cc(C)ccc1OC ZINC000076619929 169098671 /nfs/dbraw/zinc/09/86/71/169098671.db2.gz AVGMHFYCVAHERS-UHFFFAOYSA-N -1 0 237.299 2.305 40 0 BEABRM CCCNC(=S)Nc1cccc(C(=O)[O-])c1 ZINC000006246216 169255133 /nfs/dbraw/zinc/25/51/33/169255133.db2.gz YQUVWZCEMYDDBR-UHFFFAOYSA-N -1 0 238.312 2.081 40 0 BEABRM CCCO[C@@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000225055220 169310611 /nfs/dbraw/zinc/31/06/11/169310611.db2.gz HGCBPZRBYHUMCU-NSHDSACASA-N -1 0 226.247 2.248 40 0 BEABRM CCCOc1cc(OC)sc1C(=O)[O-] ZINC000096510878 169315674 /nfs/dbraw/zinc/31/56/74/169315674.db2.gz VTUZBVVKRVXYBK-UHFFFAOYSA-N -1 0 216.258 2.244 40 0 BEABRM Nc1cc(C(=O)[O-])nc(-c2ccc(Cl)cc2)n1 ZINC000066351897 383859834 /nfs/dbraw/zinc/85/98/34/383859834.db2.gz DZRKJIOFNBYMMY-UHFFFAOYSA-N -1 0 249.657 2.077 40 0 BEABRM C[C@@](O)([C@@H](C(=O)[O-])c1ccccc1)C1CC1 ZINC000001593051 383909028 /nfs/dbraw/zinc/90/90/28/383909028.db2.gz SLDAEGGTLLAFPL-YPMHNXCESA-N -1 0 220.268 2.016 40 0 BEABRM Cc1ccc(C)c(N[C@H]2SC(=O)[N-]C2=O)c1 ZINC000001273020 383893037 /nfs/dbraw/zinc/89/30/37/383893037.db2.gz VLFNDYXNMUVQNO-JTQLQIEISA-N -1 0 236.296 2.024 40 0 BEABRM Cc1c(C(=O)[O-])n[nH]c1-c1ccc(F)cc1 ZINC000072220431 383965140 /nfs/dbraw/zinc/96/51/40/383965140.db2.gz ZQYGPVBUPVVTQU-UHFFFAOYSA-N -1 0 220.203 2.222 40 0 BEABRM CC(C)c1ccc(N(C)CC(=O)[O-])cc1 ZINC000049813908 384044776 /nfs/dbraw/zinc/04/47/76/384044776.db2.gz WAQAEFDQCZMSQR-UHFFFAOYSA-N -1 0 207.273 2.331 40 0 BEABRM CCN(CC(=O)[O-])c1cc(Cl)ccc1OC ZINC000076626328 384061625 /nfs/dbraw/zinc/06/16/25/384061625.db2.gz HMWYYBACCGFJRL-UHFFFAOYSA-N -1 0 243.690 2.260 40 0 BEABRM O=C([O-])/C=C\c1ccc(C(F)(F)F)nc1 ZINC000004467396 384062076 /nfs/dbraw/zinc/06/20/76/384062076.db2.gz ATQAZNAOJJOPTL-RQOWECAXSA-N -1 0 217.146 2.198 40 0 BEABRM O=C([O-])CCCCCCCn1ccnc1 ZINC000038337192 384081744 /nfs/dbraw/zinc/08/17/44/384081744.db2.gz OUQGDTNNZRAKIB-UHFFFAOYSA-N -1 0 210.277 2.308 40 0 in-vitro BEABRM O=Cc1ccc(-c2ccc(O)c(C(=O)[O-])c2)o1 ZINC000000344894 384095770 /nfs/dbraw/zinc/09/57/70/384095770.db2.gz CYEKBFDCMORSFM-UHFFFAOYSA-N -1 0 232.191 2.163 40 0 BEABRM C[C@@]1(CCC(=O)[O-])[C@@H]2CC[C@@]1(C)C(=O)C2 ZINC000008534575 384203573 /nfs/dbraw/zinc/20/35/73/384203573.db2.gz YMCGZMYNZAJAAY-FXAINCCUSA-N -1 0 210.273 2.247 40 0 BEABRM CCN(c1ccc(F)cc1)[C@H](C)C(=O)[O-] ZINC000082259682 384220287 /nfs/dbraw/zinc/22/02/87/384220287.db2.gz SYNDMKAJQUBKFX-MRVPVSSYSA-N -1 0 211.236 2.125 40 0 BEABRM CCc1ccc(N(C)[C@@H](C)C(=O)[O-])cc1 ZINC000082259490 384220862 /nfs/dbraw/zinc/22/08/62/384220862.db2.gz CBNCYEYURFVVJQ-VIFPVBQESA-N -1 0 207.273 2.158 40 0 BEABRM O=[S@@]([O-])Cc1c(F)cccc1Cl ZINC000095080934 384358243 /nfs/dbraw/zinc/35/82/43/384358243.db2.gz XLCJDMZCNLHKOC-UHFFFAOYSA-N -1 0 208.641 2.201 40 0 BEABRM Cc1cc(C)c(N)c(-c2n[nH]c(=S)[n-]c2=O)c1 ZINC000044804510 384358232 /nfs/dbraw/zinc/35/82/32/384358232.db2.gz GKGPXEMKKOCIJD-UHFFFAOYSA-N -1 0 248.311 2.106 40 0 BEABRM O=c1c2ccccc2[n-]n1-c1ccccc1 ZINC000084460115 384397521 /nfs/dbraw/zinc/39/75/21/384397521.db2.gz CFNJFZDGHGYAMU-UHFFFAOYSA-N -1 0 210.236 2.319 40 0 BEABRM COc1cc(Cl)c(C)cc1C(=O)[O-] ZINC000082724843 384456299 /nfs/dbraw/zinc/45/62/99/384456299.db2.gz FYVXNNGMINCUDO-UHFFFAOYSA-N -1 0 200.621 2.355 40 0 BEABRM Nc1ccc(C(=O)[O-])cc1C(=O)c1ccccc1 ZINC000075835294 384457162 /nfs/dbraw/zinc/45/71/62/384457162.db2.gz VXAANIFHFNNVJN-UHFFFAOYSA-N -1 0 241.246 2.198 40 0 BEABRM O=C([O-])CCCc1cccc2c1OC(F)(F)O2 ZINC000096171565 384441032 /nfs/dbraw/zinc/44/10/32/384441032.db2.gz KHWNMCYBVKUVHV-UHFFFAOYSA-N -1 0 244.193 2.415 40 0 BEABRM O=C([O-])c1nc(Cc2ccc(Cl)cc2)no1 ZINC000083338492 384470924 /nfs/dbraw/zinc/47/09/24/384470924.db2.gz LHFMIIXWGVNHRA-UHFFFAOYSA-N -1 0 238.630 2.012 40 0 BEABRM O=C([O-])CCc1ccc(C(F)(F)F)o1 ZINC000083287550 384474431 /nfs/dbraw/zinc/47/44/31/384474431.db2.gz JCEOALQPUWFXQN-UHFFFAOYSA-N -1 0 208.135 2.316 40 0 BEABRM Cc1cc(C)c(Br)c(C(=O)[O-])c1N ZINC000148541792 384544081 /nfs/dbraw/zinc/54/40/81/384544081.db2.gz FXJHSAVSFVZTMC-UHFFFAOYSA-N -1 0 244.088 2.346 40 0 BEABRM Cc1ccc(Cl)cc1N(C)CC(=O)[O-] ZINC000049815520 384569529 /nfs/dbraw/zinc/56/95/29/384569529.db2.gz CDUVBKAOTITIHS-UHFFFAOYSA-N -1 0 213.664 2.169 40 0 BEABRM O=C([O-])C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000020030215 384570140 /nfs/dbraw/zinc/57/01/40/384570140.db2.gz SWKJJZISAXATCK-UHFFFAOYSA-N -1 0 234.038 2.017 40 0 BEABRM CC[C@@H](C(=O)[O-])n1nc(C(F)F)cc1C ZINC000408717342 384704717 /nfs/dbraw/zinc/70/47/17/384704717.db2.gz YPUSQWRTDQDIQW-ZETCQYMHSA-N -1 0 218.203 2.165 40 0 BEABRM O=Cc1cc(C(F)(F)F)c(F)cc1[O-] ZINC000238695123 384780392 /nfs/dbraw/zinc/78/03/92/384780392.db2.gz MEUXHZFDNPTLMH-UHFFFAOYSA-N -1 0 208.110 2.363 40 0 BEABRM Cc1ccc(Oc2nc(C(=O)[O-])co2)cc1 ZINC000039321130 384912424 /nfs/dbraw/zinc/91/24/24/384912424.db2.gz DJNYTMWHGDTWRX-UHFFFAOYSA-N -1 0 219.196 2.474 40 0 BEABRM O=C([O-])CCc1cc2ccccc2cn1 ZINC000035569642 384999819 /nfs/dbraw/zinc/99/98/19/384999819.db2.gz HMQKCTKAHSKQKD-UHFFFAOYSA-N -1 0 201.225 2.252 40 0 BEABRM O=C([O-])c1cccc(-c2cccc(=O)[nH]2)c1 ZINC000065339133 385077468 /nfs/dbraw/zinc/07/74/68/385077468.db2.gz DZUCTPVCBNWZBH-UHFFFAOYSA-N -1 0 215.208 2.152 40 0 BEABRM O=C1CCC[C@H]2Cc3ccccc3C([O-])=C12 ZINC000068568668 385096259 /nfs/dbraw/zinc/09/62/59/385096259.db2.gz WZYCLCDDHBOWSL-GWCFXTLKSA-N -1 0 214.264 2.411 40 0 BEABRM O=C([O-])[C@@H]1Cc2c(cccc2Cl)S1 ZINC000062712018 385183073 /nfs/dbraw/zinc/18/30/73/385183073.db2.gz DEXIXUHOXHEGAO-QMMMGPOBSA-N -1 0 214.673 2.441 40 0 BEABRM O=C([O-])Cn1cnc2cccc3cccc1c32 ZINC000085391441 385156121 /nfs/dbraw/zinc/15/61/21/385156121.db2.gz OQJLCVWGWUHKDT-UHFFFAOYSA-N -1 0 226.235 2.274 40 0 BEABRM CC(=O)Oc1ccc(C(C)(C)CC(=O)[O-])cc1 ZINC000085398497 385164462 /nfs/dbraw/zinc/16/44/62/385164462.db2.gz MVYXKCJUHOAGLE-UHFFFAOYSA-N -1 0 236.267 2.364 40 0 BEABRM Cc1ccc2ccc(C(=O)[O-])nc2c1F ZINC000085399923 385167082 /nfs/dbraw/zinc/16/70/82/385167082.db2.gz GMSXLRBSDQCLPA-UHFFFAOYSA-N -1 0 205.188 2.381 40 0 BEABRM O=C([O-])[C@H]1CCCN(c2nccc3ccoc32)C1 ZINC000096517476 385256581 /nfs/dbraw/zinc/25/65/81/385256581.db2.gz FUCMMWJISKKVPC-JTQLQIEISA-N -1 0 246.266 2.129 40 0 BEABRM CC(=O)Nc1c2ccc(C)cc2n(C)c1C(=O)[O-] ZINC000008414209 385245011 /nfs/dbraw/zinc/24/50/11/385245011.db2.gz PEPIQPAPJRNQDJ-UHFFFAOYSA-N -1 0 246.266 2.143 40 0 BEABRM CCCCc1ccc(-n2cc(C(=O)[O-])nn2)cc1 ZINC000036666861 385305490 /nfs/dbraw/zinc/30/54/90/385305490.db2.gz QRDGVQSCPKWTED-UHFFFAOYSA-N -1 0 245.282 2.308 40 0 BEABRM C[C@H]1CC[C@H]1COc1ncccc1C(=O)[O-] ZINC000096526363 385280869 /nfs/dbraw/zinc/28/08/69/385280869.db2.gz VJBNKAQYQMCIFQ-IUCAKERBSA-N -1 0 221.256 2.205 40 0 BEABRM O=C([O-])c1cc(OC2CCCCC2)no1 ZINC000096529595 385281969 /nfs/dbraw/zinc/28/19/69/385281969.db2.gz FYBTZIUYBBNAGB-UHFFFAOYSA-N -1 0 211.217 2.084 40 0 BEABRM O=C([O-])CCc1c[nH]c2ccc(F)cc12 ZINC000020269212 385514799 /nfs/dbraw/zinc/51/47/99/385514799.db2.gz VWGFABPQHOAUQY-UHFFFAOYSA-N -1 0 207.204 2.324 40 0 BEABRM Cc1noc(C(=O)[O-])c1NC(=O)OC(C)(C)C ZINC000026441277 385704879 /nfs/dbraw/zinc/70/48/79/385704879.db2.gz GGLHVKSROBWKIL-UHFFFAOYSA-N -1 0 242.231 2.028 40 0 BEABRM CC(C)[C@H](/C=C/C(=O)[O-])NC(=O)OC(C)(C)C ZINC000033841121 386058921 /nfs/dbraw/zinc/05/89/21/386058921.db2.gz BVQSSXQBPIIKLG-UCUJLANTSA-N -1 0 243.303 2.177 40 0 BEABRM Cc1ccc(N[C@H](C(=O)[O-])C(C)C)c(N)c1 ZINC000223771770 386100436 /nfs/dbraw/zinc/10/04/36/386100436.db2.gz DYJUVCZFFVWESP-NSHDSACASA-N -1 0 222.288 2.098 40 0 BEABRM CC[C@@H](C(=O)[O-])N(C)c1cccc(C)c1 ZINC000224980983 386159455 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237.152 2.054 40 0 BEABRM O=C([O-])C(=O)c1c[nH]c2ccc(Cl)cc12 ZINC000082362006 527549519 /nfs/dbraw/zinc/54/95/19/527549519.db2.gz YAVOOWMYDBLTGN-UHFFFAOYSA-N -1 0 223.615 2.089 40 0 BEABRM CCCCC[C@@H](CC)NC(=O)CCC(=O)[O-] ZINC000011949042 1166599535 /nfs/dbraw/zinc/59/95/35/1166599535.db2.gz FJCZZFYTGDGHLO-SNVBAGLBSA-N -1 0 229.320 2.326 40 0 BEABRM O=C([O-])/C=C\c1c(F)cc(F)cc1F ZINC000039566249 1169038712 /nfs/dbraw/zinc/03/87/12/1169038712.db2.gz JARROIJACNTGOM-UPHRSURJSA-N -1 0 202.131 2.202 40 0 BEABRM CC(C)(C)OC(=O)N1CC2(CC2)CC1C(=O)[O-] ZINC001560407648 991461099 /nfs/dbraw/zinc/46/10/99/991461099.db2.gz JOERBTPMCJDBRU-UHFFFAOYSA-N -1 0 240.279 2.024 40 0 BEABRM CC(C)(C)OC(=O)NC1CCC(C(=O)[O-])CC1 ZINC001560405371 991468588 /nfs/dbraw/zinc/46/85/88/991468588.db2.gz PNCFNMHVXILMEI-UHFFFAOYSA-N -1 0 242.295 2.113 40 0 BEABRM CC(C)CC(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC001560407594 991468797 /nfs/dbraw/zinc/46/87/97/991468797.db2.gz VEIRIARCJOMYKW-UHFFFAOYSA-N -1 0 230.284 2.174 40 0 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Cc1cc2nc(CCC(=O)[O-])n(C)c2cc1C ZINC000211871240 178301237 /nfs/dbraw/zinc/30/12/37/178301237.db2.gz RVOADYNGBJHTBO-UHFFFAOYSA-N -1 0 232.283 2.207 40 0 BEABRM Cc1ccc(-c2snnc2C(=O)[O-])cc1 ZINC000072206790 178345039 /nfs/dbraw/zinc/34/50/39/178345039.db2.gz AXSHNLCQKPTMIQ-UHFFFAOYSA-N -1 0 220.253 2.212 40 0 BEABRM Cc1ccc(-c2n[nH]cc2C(=O)[O-])cc1C ZINC000009189807 178331188 /nfs/dbraw/zinc/33/11/88/178331188.db2.gz DMJSSAZRUSZYJC-UHFFFAOYSA-N -1 0 216.240 2.392 40 0 BEABRM O=C([O-])c1ccc2c(ccc(F)c2F)n1 ZINC000072207300 259315244 /nfs/dbraw/zinc/31/52/44/259315244.db2.gz QTIZLLQSMKIDQE-UHFFFAOYSA-N -1 0 209.151 2.211 40 0 BEABRM C[C@](O)([C@H](C(=O)[O-])c1ccccc1)C1CC1 ZINC000001593048 342704899 /nfs/dbraw/zinc/70/48/99/342704899.db2.gz SLDAEGGTLLAFPL-WCQYABFASA-N -1 0 220.268 2.016 40 0 BEABRM Nc1ccc([C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000001597902 342705137 /nfs/dbraw/zinc/70/51/37/342705137.db2.gz QBRNBNXTYYYOBH-ZDUSSCGKSA-N -1 0 227.263 2.485 40 0 BEABRM CC(C)(C)c1cc(O)c(C(=O)[O-])cc1O ZINC000001640960 342706727 /nfs/dbraw/zinc/70/67/27/342706727.db2.gz HXRNAHTXZNOPRD-UHFFFAOYSA-N -1 0 210.229 2.094 40 0 BEABRM COC(=O)C1=C([O-])c2cc3c(cc2C1)CCCC3 ZINC000001855453 342713155 /nfs/dbraw/zinc/71/31/55/342713155.db2.gz YEQUBSPQHUNXLU-CYBMUJFWSA-N -1 0 244.290 2.093 40 0 BEABRM CCC[C@H](O)[C@@]1(C)CC[C@H](C(=O)[O-])C(C)(C)O1 ZINC000003845869 342738069 /nfs/dbraw/zinc/73/80/69/342738069.db2.gz XRVXEMNLTYHFFR-GBIKHYSHSA-N -1 0 244.331 2.196 40 0 BEABRM CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CC(=O)[O-] ZINC000003846444 342738084 /nfs/dbraw/zinc/73/80/84/342738084.db2.gz HBQRMLMRLPXAGZ-RGNHYFCHSA-N -1 0 210.273 2.103 40 0 BEABRM COc1c(C)c(C)c(OC)c(C(=O)[O-])c1C ZINC000003847150 342738185 /nfs/dbraw/zinc/73/81/85/342738185.db2.gz UCEUSYURLZSDFH-UHFFFAOYSA-N -1 0 224.256 2.327 40 0 BEABRM COc1cc(C(C)=O)cc(Cl)c1[O-] ZINC000005167529 342759306 /nfs/dbraw/zinc/75/93/06/342759306.db2.gz UWYLEXOXSSAQDU-UHFFFAOYSA-N -1 0 200.621 2.257 40 0 BEABRM O=C([O-])c1cc(Cl)n(-c2ccccc2F)n1 ZINC000072220901 259319677 /nfs/dbraw/zinc/31/96/77/259319677.db2.gz XGBRVMBRWJHJGE-UHFFFAOYSA-N -1 0 240.621 2.363 40 0 BEABRM C[C@@]1(CCC(=O)[O-])[C@H]2CC[C@]1(C)[C@H](O)C2 ZINC000242547875 259326291 /nfs/dbraw/zinc/32/62/91/259326291.db2.gz KXIHOSNFVBVESP-LUTQBAROSA-N -1 0 212.289 2.038 40 0 BEABRM CC(C)c1cc([C@@H]2CCCN2CC(=O)[O-])no1 ZINC000012397345 342851251 /nfs/dbraw/zinc/85/12/51/342851251.db2.gz WSMZWKPHVHUSPF-JTQLQIEISA-N -1 0 238.287 2.020 40 0 BEABRM CCC[C@H](O)[C@]1(C)CC[C@@H](C(=O)[O-])C(C)(C)O1 ZINC000013404625 342866703 /nfs/dbraw/zinc/86/67/03/342866703.db2.gz XRVXEMNLTYHFFR-KWBADKCTSA-N -1 0 244.331 2.196 40 0 BEABRM CC(C)(OC(=O)/C=C\c1ccccc1)C(=O)[O-] ZINC000016922378 342917079 /nfs/dbraw/zinc/91/70/79/342917079.db2.gz GQORSRVGORMGTM-HJWRWDBZSA-N -1 0 234.251 2.106 40 0 BEABRM O=C([O-])C1(c2cccnc2C(F)(F)F)CC1 ZINC000095094304 346899404 /nfs/dbraw/zinc/89/94/04/346899404.db2.gz NRVFGMNTPBMEQU-UHFFFAOYSA-N -1 0 231.173 2.217 40 0 BEABRM Cc1ccc(C)c2c1cc(C(=O)[O-])n2C ZINC000013536191 178507978 /nfs/dbraw/zinc/50/79/78/178507978.db2.gz VQPPNTLPOSHXHS-UHFFFAOYSA-N -1 0 203.241 2.493 40 0 BEABRM Nc1cc(C(=O)[O-])ccc1NCc1ccco1 ZINC000037859644 343358186 /nfs/dbraw/zinc/35/81/86/343358186.db2.gz LNHKFLMCPRUAFS-UHFFFAOYSA-N -1 0 232.239 2.172 40 0 BEABRM O=C([O-])c1nc(F)c(Cl)cc1Cl ZINC000038252064 343373313 /nfs/dbraw/zinc/37/33/13/343373313.db2.gz VBKXFLGTPFVXAC-UHFFFAOYSA-N -1 0 209.991 2.226 40 0 BEABRM CSCCc1ccc(CC(=O)[O-])cc1 ZINC000044563577 343507502 /nfs/dbraw/zinc/50/75/02/343507502.db2.gz RFKXJWFGBASOKX-UHFFFAOYSA-N -1 0 210.298 2.219 40 0 BEABRM CCCCCCNc1ncc(C(=O)[O-])cn1 ZINC000008730921 344243969 /nfs/dbraw/zinc/24/39/69/344243969.db2.gz QHFWLGMOXHBNRU-UHFFFAOYSA-N -1 0 223.276 2.167 40 0 BEABRM CC1(C)[C@@]2(C)CC[C@]1(CC(=O)[O-])C[C@@H]2O ZINC000072207010 344510632 /nfs/dbraw/zinc/51/06/32/344510632.db2.gz AALGVLMQGQLLPJ-KPXOXKRLSA-N -1 0 212.289 2.038 40 0 BEABRM O=C([O-])c1c[nH]cc1-c1ccc(O)cc1 ZINC000072207377 344511067 /nfs/dbraw/zinc/51/10/67/344511067.db2.gz JAMBJZWIWFBZID-UHFFFAOYSA-N -1 0 203.197 2.086 40 0 BEABRM Cc1cc2[nH]c(C(=O)[O-])c(C=O)c2s1 ZINC000005016792 187299741 /nfs/dbraw/zinc/29/97/41/187299741.db2.gz UIXMSKWGNJIRTA-UHFFFAOYSA-N -1 0 209.226 2.049 40 0 BEABRM COc1cc(F)c(C(=O)[O-])c(Br)c1 ZINC000096321238 346113003 /nfs/dbraw/zinc/11/30/03/346113003.db2.gz NTLWLHXBCMZHMM-UHFFFAOYSA-N -1 0 249.035 2.295 40 0 BEABRM O=S(=O)([O-])c1ccc(F)c2ccccc21 ZINC000005000430 346256462 /nfs/dbraw/zinc/25/64/62/346256462.db2.gz CLWXEHOCNHENJU-UHFFFAOYSA-N -1 0 226.228 2.226 40 0 BEABRM Cc1cccc(C[C@@H](OC(C)C)C(=O)[O-])c1 ZINC000220392184 179105042 /nfs/dbraw/zinc/10/50/42/179105042.db2.gz TZABLJZIXCFOCN-GFCCVEGCSA-N -1 0 222.284 2.416 40 0 BEABRM CCC[C@H](Nc1cccc(OC)c1)C(=O)[O-] ZINC000008702790 346680839 /nfs/dbraw/zinc/68/08/39/346680839.db2.gz ZWYRFHTWKJDCSC-NSHDSACASA-N -1 0 223.272 2.360 40 0 BEABRM Cc1cccc2ccc(S(=O)(=O)[O-])cc12 ZINC000071256895 179228269 /nfs/dbraw/zinc/22/82/69/179228269.db2.gz HMFSQLOMPHLGEJ-UHFFFAOYSA-N -1 0 222.265 2.395 40 0 BEABRM Cc1ccccc1-n1cccc1C(=O)[O-] ZINC000001753229 179242891 /nfs/dbraw/zinc/24/28/91/179242891.db2.gz NQKTYRMSWSQSIS-UHFFFAOYSA-N -1 0 201.225 2.484 40 0 BEABRM Cc1ccccc1NC=C1SC([O-])=NC1=O ZINC000101279315 179296226 /nfs/dbraw/zinc/29/62/26/179296226.db2.gz SAMMFMNVNYFVFW-TWGQIWQCSA-N -1 0 234.280 2.231 40 0 BEABRM Cc1ccccc1N(C)CCCC(=O)[O-] ZINC000049987498 179294950 /nfs/dbraw/zinc/29/49/50/179294950.db2.gz YSFNEYVRSVQZKY-UHFFFAOYSA-N -1 0 207.273 2.296 40 0 BEABRM Cc1ccccc1C[C@@H](OC(C)C)C(=O)[O-] ZINC000220392505 179289553 /nfs/dbraw/zinc/28/95/53/179289553.db2.gz RQPBMQZEFMUIGT-GFCCVEGCSA-N -1 0 222.284 2.416 40 0 BEABRM Cc1ccccc1C[C@H](OC(C)C)C(=O)[O-] ZINC000220392436 179292274 /nfs/dbraw/zinc/29/22/74/179292274.db2.gz RQPBMQZEFMUIGT-LBPRGKRZSA-N -1 0 222.284 2.416 40 0 BEABRM Cc1ccccc1OCC(C)(C)C(=O)[O-] ZINC000008730681 179308926 /nfs/dbraw/zinc/30/89/26/179308926.db2.gz YBFDTORIFPQZDQ-UHFFFAOYSA-N -1 0 208.257 2.485 40 0 BEABRM Cc1ccccc1[C@@]1(C(=O)[O-])CC1(F)F ZINC000096515571 179332650 /nfs/dbraw/zinc/33/26/50/179332650.db2.gz QVTBCRXPYSTGEY-SNVBAGLBSA-N -1 0 212.195 2.356 40 0 BEABRM Cc1c(C)c(Br)cc(C(=O)[O-])c1N ZINC000224478133 348257968 /nfs/dbraw/zinc/25/79/68/348257968.db2.gz IGCIQFVTSAKTQX-UHFFFAOYSA-N -1 0 244.088 2.346 40 0 BEABRM COc1ccccc1NCC(C)(C)C(=O)[O-] ZINC000082551796 190994849 /nfs/dbraw/zinc/99/48/49/190994849.db2.gz WPHXFQDHYCNJPN-UHFFFAOYSA-N -1 0 223.272 2.218 40 0 BEABRM Cc1nc(CCc2ccccc2)ncc1C(=O)[O-] ZINC000043557982 179943075 /nfs/dbraw/zinc/94/30/75/179943075.db2.gz MYFPRXHHRVAZEF-UHFFFAOYSA-N -1 0 242.278 2.268 40 0 BEABRM Cc1nc2nc(C(=O)[O-])ccc2c(C)c1C ZINC000095533184 180114262 /nfs/dbraw/zinc/11/42/62/180114262.db2.gz DSECPKJIVZKDBW-UHFFFAOYSA-N -1 0 216.240 2.253 40 0 BEABRM CCOc1ccc([C@@H]2C[C@H]2C(=O)[O-])cc1 ZINC000031829292 350173466 /nfs/dbraw/zinc/17/34/66/350173466.db2.gz LPXOGNLUMUAOSY-WDEREUQCSA-N -1 0 206.241 2.273 40 0 BEABRM CC(=O)Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100988305 191063971 /nfs/dbraw/zinc/06/39/71/191063971.db2.gz FYEJDZMCBMJDAK-GFCCVEGCSA-N -1 0 230.267 2.004 40 0 BEABRM Nc1c(F)c(C(F)(F)F)ccc1C(=O)[O-] ZINC000318614810 350252779 /nfs/dbraw/zinc/25/27/79/350252779.db2.gz JFERSUYTERSBDH-UHFFFAOYSA-N -1 0 223.125 2.125 40 0 BEABRM CCN(c1cc(C)ccc1OC)[C@@H](C)C(=O)[O-] ZINC000225001449 350346906 /nfs/dbraw/zinc/34/69/06/350346906.db2.gz VPWKQZQLBONJHX-JTQLQIEISA-N -1 0 237.299 2.303 40 0 BEABRM O=C([O-])c1c(=O)c2ccccc2n2c1CCCC2 ZINC000039269407 350332965 /nfs/dbraw/zinc/33/29/65/350332965.db2.gz DGCUJLKALRRAPY-UHFFFAOYSA-N -1 0 243.262 2.036 40 0 BEABRM Cc1nn2c(c1C(=O)[O-])N[C@@H](c1ccccc1)C2 ZINC000096530331 180394831 /nfs/dbraw/zinc/39/48/31/180394831.db2.gz JDUQHGKLVIXIBT-SNVBAGLBSA-N -1 0 243.266 2.057 40 0 BEABRM CC(C)C[C@@H](Sc1cnn(C)c1)C(=O)[O-] ZINC000256050056 351033131 /nfs/dbraw/zinc/03/31/31/351033131.db2.gz CMBHSHILZFFWBF-SECBINFHSA-N -1 0 228.317 2.012 40 0 BEABRM O=C([O-])c1c[nH]c2nc(C(F)(F)F)ccc12 ZINC000044700143 352381171 /nfs/dbraw/zinc/38/11/71/352381171.db2.gz FIYMRPOROUFLRP-UHFFFAOYSA-N -1 0 230.145 2.280 40 0 BEABRM CCCCCC[C@@](C)(CC(N)=O)CC(=O)[O-] ZINC000001670892 168677256 /nfs/dbraw/zinc/67/72/56/168677256.db2.gz DNNMIIVSBZVDNQ-LBPRGKRZSA-N -1 0 229.320 2.313 40 0 BEABRM CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CCC(=O)[O-] ZINC000003846440 188275236 /nfs/dbraw/zinc/27/52/36/188275236.db2.gz MZKZHXRZHFXJPH-VYUIOLGVSA-N -1 0 224.300 2.493 40 0 BEABRM CC(C)(C)c1cn2c(n1)[C@H](C(=O)[O-])CCC2 ZINC000074040133 188307206 /nfs/dbraw/zinc/30/72/06/188307206.db2.gz ANJGDYMUTFBMKW-MRVPVSSYSA-N -1 0 222.288 2.143 40 0 BEABRM CC(=O)Nc1cc(Cl)c(C)cc1C(=O)[O-] ZINC000095080174 188319408 /nfs/dbraw/zinc/31/94/08/188319408.db2.gz IKWNCQRFCPAMKG-UHFFFAOYSA-N -1 0 227.647 2.305 40 0 BEABRM C/C=C\Cc1ccccc1OCC(=O)[O-] ZINC000017316727 188347803 /nfs/dbraw/zinc/34/78/03/188347803.db2.gz JDCFRBIRNNBTQT-IHWYPQMZSA-N -1 0 206.241 2.269 40 0 BEABRM CC(C)n1c2cc(F)ccc2nc1C(=O)[O-] ZINC000211908417 356059839 /nfs/dbraw/zinc/05/98/39/356059839.db2.gz KNVSNQDEMOWGPS-UHFFFAOYSA-N -1 0 222.219 2.455 40 0 BEABRM CCOc1nc2cccc(OC)c2cc1C(=O)[O-] ZINC000685936920 538759238 /nfs/dbraw/zinc/75/92/38/538759238.db2.gz FPPOUAVOPHKSAS-UHFFFAOYSA-N -1 0 247.250 2.340 40 0 BEABRM CCOc1cnc2cccc(F)c2c1C(=O)[O-] ZINC000685936826 538759618 /nfs/dbraw/zinc/75/96/18/538759618.db2.gz BRPPMEZYFWFCDW-UHFFFAOYSA-N -1 0 235.214 2.471 40 0 BEABRM CC(C)(C)OC(=O)[C@H]1CC[C@@H](C(=O)[O-])CC1 ZINC000168431247 359827088 /nfs/dbraw/zinc/82/70/88/359827088.db2.gz SVTFYLMWINQYFM-KYZUINATSA-N -1 0 228.288 2.219 40 0 BEABRM Cc1nccc(C(F)(F)F)c1C(=O)[O-] ZINC000071609633 219829501 /nfs/dbraw/zinc/82/95/01/219829501.db2.gz GYDBBMRQODWXDG-UHFFFAOYSA-N -1 0 205.135 2.107 40 0 BEABRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)cc(C)c21 ZINC000064874787 259522355 /nfs/dbraw/zinc/52/23/55/259522355.db2.gz RDTYNDXBOATSLE-UHFFFAOYSA-N -1 0 249.241 2.167 40 0 BEABRM CCOC(=O)c1c[n-]c2c(C)ccc(F)c2c1=O ZINC000064874830 259522732 /nfs/dbraw/zinc/52/27/32/259522732.db2.gz BUXMMXWHGXPOKU-UHFFFAOYSA-N -1 0 249.241 2.152 40 0 BEABRM COc1cc2[nH]c(=O)cc([O-])c2cc1Cl ZINC000257197956 370683794 /nfs/dbraw/zinc/68/37/94/370683794.db2.gz OSPZQBWDCNFJIV-UHFFFAOYSA-N -1 0 225.631 2.308 40 0 BEABRM COC(=O)CC(C)(C)CC(C)(C)C(=O)[O-] ZINC000256050273 370634785 /nfs/dbraw/zinc/63/47/85/370634785.db2.gz DKRSIFUFQKGXGA-UHFFFAOYSA-N -1 0 216.277 2.077 40 0 BEABRM Cc1cc(N)c(N2CCC[C@H](C(=O)[O-])C2)cc1C ZINC000256052281 370637221 /nfs/dbraw/zinc/63/72/21/370637221.db2.gz MQWIAAYKRKJCPJ-NSHDSACASA-N -1 0 248.326 2.187 40 0 BEABRM CC(C)(C)n1nc(C(=O)[O-])cc1C(F)(F)F ZINC000114905744 370609177 /nfs/dbraw/zinc/60/91/77/370609177.db2.gz QSVVUKAKSJABTQ-UHFFFAOYSA-N -1 0 236.193 2.355 40 0 BEABRM O=C([O-])c1ccc(-c2cccc(=O)[nH]2)c(Cl)c1 ZINC000096311938 371462158 /nfs/dbraw/zinc/46/21/58/371462158.db2.gz SMNCVJWTIJFCOF-UHFFFAOYSA-N -1 0 249.653 2.394 40 0 BEABRM CCc1nc2cc(C(=O)[O-])c(Cl)cc2[nH]1 ZINC000225728708 371570256 /nfs/dbraw/zinc/57/02/56/371570256.db2.gz UFIBFZLFPZVSFP-UHFFFAOYSA-N -1 0 224.647 2.477 40 0 BEABRM O=C(N=c1cn[n-]s1)Oc1ccccc1 ZINC000001559502 182395889 /nfs/dbraw/zinc/39/58/89/182395889.db2.gz ALLQHEFPIVLZCH-UHFFFAOYSA-N -1 0 221.241 2.149 40 0 BEABRM O=C([O-])CCNc1ccc(F)c(Cl)c1 ZINC000020133740 182447966 /nfs/dbraw/zinc/44/79/66/182447966.db2.gz GXYUMSUZNXHJBZ-UHFFFAOYSA-N -1 0 217.627 2.366 40 0 BEABRM O=C([O-])C[C@@H](NCc1ccccc1)C(F)(F)F ZINC000199765748 182475221 /nfs/dbraw/zinc/47/52/21/182475221.db2.gz QOKYUTHXJJSBLE-SECBINFHSA-N -1 0 247.216 2.182 40 0 BEABRM O=C([O-])[C@@H]1C[C@H]1c1ccc(F)c(F)c1F ZINC000218688948 182521292 /nfs/dbraw/zinc/52/12/92/182521292.db2.gz SLQSPHHAZOAQAM-NTSWFWBYSA-N -1 0 216.158 2.292 40 0 BEABRM CCCN(CC(=O)[O-])c1ccc(C)cc1 ZINC000037474221 169099122 /nfs/dbraw/zinc/09/91/22/169099122.db2.gz LVHHWSZUACUJBP-UHFFFAOYSA-N -1 0 207.273 2.296 40 0 BEABRM [O-]c1cnn(-c2ccc(Br)cc2)c1 ZINC000096510722 183304806 /nfs/dbraw/zinc/30/48/06/183304806.db2.gz CEDMWIRGMOBMSG-UHFFFAOYSA-N -1 0 239.072 2.340 40 0 BEABRM S=c1[n-]cnc2[nH]cc(Br)c21 ZINC000001713361 183314577 /nfs/dbraw/zinc/31/45/77/183314577.db2.gz TWCKHZZBOONLFF-UHFFFAOYSA-N -1 0 230.090 2.383 40 0 BEABRM S=c1[n-]nnn1-c1cccc(Cl)c1Cl ZINC000020587811 183316549 /nfs/dbraw/zinc/31/65/49/183316549.db2.gz NMQREZDJRPJOPC-UHFFFAOYSA-N -1 0 247.110 2.258 40 0 BEABRM CCCO[C@H](Cc1ccccc1F)C(=O)[O-] ZINC000225052886 169311815 /nfs/dbraw/zinc/31/18/15/169311815.db2.gz VHSGXLMBSIBKJA-LLVKDONJSA-N -1 0 226.247 2.248 40 0 BEABRM CCCOc1c2cccn2ccc1C(=O)[O-] ZINC000217657611 169312596 /nfs/dbraw/zinc/31/25/96/169312596.db2.gz VNYPFUKNQHUTDX-UHFFFAOYSA-N -1 0 219.240 2.426 40 0 BEABRM CCC[C@@H](O)[C@@](C)(C(=O)[O-])c1ccccc1 ZINC000001577598 383907767 /nfs/dbraw/zinc/90/77/67/383907767.db2.gz XRHHBKJQHNRZHN-YPMHNXCESA-N -1 0 222.284 2.190 40 0 BEABRM C[C@@](O)([C@H](C(=O)[O-])c1ccccc1)C1CC1 ZINC000001593049 383909359 /nfs/dbraw/zinc/90/93/59/383909359.db2.gz SLDAEGGTLLAFPL-AAEUAGOBSA-N -1 0 220.268 2.016 40 0 BEABRM CC/C=C/C[C@@H]1C(=O)CC[C@H]1CC(=O)[O-] ZINC000001531142 383901375 /nfs/dbraw/zinc/90/13/75/383901375.db2.gz ZNJFBWYDHIGLCU-OHINUGQQSA-N -1 0 210.273 2.413 40 0 BEABRM Cc1c(N)c2ccccc2cc1C(=O)[O-] ZINC000089157650 383938025 /nfs/dbraw/zinc/93/80/25/383938025.db2.gz CMRLOYGGEHKCNY-UHFFFAOYSA-N -1 0 201.225 2.429 40 0 BEABRM O=C([O-])c1cncn1Cc1ccc(Cl)cc1 ZINC000073738903 384022257 /nfs/dbraw/zinc/02/22/57/384022257.db2.gz BZLCPYFPLKYRIZ-UHFFFAOYSA-N -1 0 236.658 2.283 40 0 BEABRM Cc1nc(Cl)c(Cl)cc1C(=O)[O-] ZINC000113908077 384014491 /nfs/dbraw/zinc/01/44/91/384014491.db2.gz AIHYMBQICSJYSZ-UHFFFAOYSA-N -1 0 206.028 2.395 40 0 BEABRM COc1cc(N)ccc1-c1ccc(C(=O)[O-])o1 ZINC000073640301 384027307 /nfs/dbraw/zinc/02/73/07/384027307.db2.gz NKPBTWYEDNPYSX-UHFFFAOYSA-N -1 0 233.223 2.236 40 0 BEABRM CCc1ccc(N(CC)CC(=O)[O-])cc1 ZINC000076583989 384060409 /nfs/dbraw/zinc/06/04/09/384060409.db2.gz HXTCIVIDETWQCT-UHFFFAOYSA-N -1 0 207.273 2.160 40 0 BEABRM COC(=O)c1cc(O)c2ccccc2c1 ZINC000039390774 384113905 /nfs/dbraw/zinc/11/39/05/384113905.db2.gz UHBWWQMCPGCLPP-UHFFFAOYSA-N -1 0 202.209 2.332 40 0 BEABRM O=C([O-])c1ccn2cc(C(F)(F)F)nc2c1 ZINC000070656120 384130459 /nfs/dbraw/zinc/13/04/59/384130459.db2.gz IWQCDGQOZWSPJD-UHFFFAOYSA-N -1 0 230.145 2.051 40 0 BEABRM C[C@@]1(C(=O)[O-])CC(c2cccc(Cl)c2)=NO1 ZINC000071981025 384190882 /nfs/dbraw/zinc/19/08/82/384190882.db2.gz AXLNRVAJFGSQEB-NSHDSACASA-N -1 0 239.658 2.308 40 0 BEABRM C[C@]1(C(=O)[O-])CC(c2cccc(Cl)c2)=NO1 ZINC000071981024 384191234 /nfs/dbraw/zinc/19/12/34/384191234.db2.gz AXLNRVAJFGSQEB-LLVKDONJSA-N -1 0 239.658 2.308 40 0 BEABRM O=C([O-])Cc1cccn1-c1ccccc1 ZINC000082912804 384270936 /nfs/dbraw/zinc/27/09/36/384270936.db2.gz PMYDKWZJPYDSOG-UHFFFAOYSA-N -1 0 201.225 2.104 40 0 BEABRM Nc1nccc(-c2ccccc2)c1C(=O)[O-] ZINC000060031868 384403060 /nfs/dbraw/zinc/40/30/60/384403060.db2.gz HEDHGRROKDRUNL-UHFFFAOYSA-N -1 0 214.224 2.029 40 0 BEABRM O=C([O-])C(=O)c1c[nH]c2c1cccc2Cl ZINC000019772470 384408180 /nfs/dbraw/zinc/40/81/80/384408180.db2.gz LXIZWULUTDOOSU-UHFFFAOYSA-N -1 0 223.615 2.089 40 0 BEABRM CC[C@@H](c1ccccc1)N1C[C@H](C(=O)[O-])CC1=O ZINC000048400485 384488861 /nfs/dbraw/zinc/48/88/61/384488861.db2.gz QXRXWILZKJCKDB-NEPJUHHUSA-N -1 0 247.294 2.071 40 0 BEABRM O=C([O-])c1ccc(C(=O)c2ccncc2)cc1 ZINC000049820644 384568483 /nfs/dbraw/zinc/56/84/83/384568483.db2.gz VXKDGWYCUZDPEY-UHFFFAOYSA-N -1 0 227.219 2.011 40 0 BEABRM O=C([O-])CCC1(n2ccnc2)CCCC1 ZINC000081217836 384610033 /nfs/dbraw/zinc/61/00/33/384610033.db2.gz JVKATCZTFWUAAG-UHFFFAOYSA-N -1 0 208.261 2.017 40 0 BEABRM CC(C)CCNc1ccc(N)cc1C(=O)[O-] ZINC000037930383 384668631 /nfs/dbraw/zinc/66/86/31/384668631.db2.gz WWHSQCUBANCZFK-UHFFFAOYSA-N -1 0 222.288 2.425 40 0 BEABRM CC(C)(C)OC(=O)N[C@H](CC(=O)[O-])C1CCC1 ZINC000022014001 384723213 /nfs/dbraw/zinc/72/32/13/384723213.db2.gz DSBXGUITJZILAS-SECBINFHSA-N -1 0 243.303 2.155 40 0 BEABRM Cc1cc(C(F)F)nn1[C@H](C)CC(=O)[O-] ZINC000408716761 384703643 /nfs/dbraw/zinc/70/36/43/384703643.db2.gz QPTYDIQSCAGGHQ-ZCFIWIBFSA-N -1 0 218.203 2.165 40 0 BEABRM CCc1cc(Br)c(O)c(C(=O)[O-])c1 ZINC000057339063 384747659 /nfs/dbraw/zinc/74/76/59/384747659.db2.gz JVDKULIELOWLNM-UHFFFAOYSA-N -1 0 245.072 2.415 40 0 BEABRM CCc1cc(Cl)c(O)c(C(=O)[O-])c1 ZINC000057339076 384747891 /nfs/dbraw/zinc/74/78/91/384747891.db2.gz ANGCHPNKVVOHEZ-UHFFFAOYSA-N -1 0 200.621 2.306 40 0 BEABRM CCOc1ccccc1C1=NO[C@](C)(C(=O)[O-])C1 ZINC000071981075 384912842 /nfs/dbraw/zinc/91/28/42/384912842.db2.gz UEMQOSLNHCWRRS-ZDUSSCGKSA-N -1 0 249.266 2.053 40 0 BEABRM CC(C)(C)OC(=O)N1CC[C@@H](CCC(=O)[O-])C1 ZINC000085210732 384927100 /nfs/dbraw/zinc/92/71/00/384927100.db2.gz MBHLTXJJVQMUHJ-SECBINFHSA-N -1 0 243.303 2.108 40 0 BEABRM C[C@]12CC[C@@H]3C[C@@]1(CCC(=O)[O-])OC[C@@]32C ZINC000583929825 384975418 /nfs/dbraw/zinc/97/54/18/384975418.db2.gz LVBSDDDLZPULRS-GWNIPJSYSA-N -1 0 224.300 2.447 40 0 BEABRM O=C([O-])c1cnc(CSc2ccccc2)nc1 ZINC000058042256 384979971 /nfs/dbraw/zinc/97/99/71/384979971.db2.gz GHGBGMRYWRRNSU-UHFFFAOYSA-N -1 0 246.291 2.467 40 0 BEABRM O=C([O-])CC[C@@H]1C[C@@H]1C(=O)c1ccccc1 ZINC000005051923 385012444 /nfs/dbraw/zinc/01/24/44/385012444.db2.gz BOBBSLDQCITZCL-MNOVXSKESA-N -1 0 218.252 2.370 40 0 BEABRM O=C([O-])CC[C@H]1C[C@H]1C(=O)c1ccccc1 ZINC000005051920 385013276 /nfs/dbraw/zinc/01/32/76/385013276.db2.gz BOBBSLDQCITZCL-WDEREUQCSA-N -1 0 218.252 2.370 40 0 BEABRM O=C([O-])c1ccc(-c2ccc(=O)[nH]c2)cc1 ZINC000065339138 385077704 /nfs/dbraw/zinc/07/77/04/385077704.db2.gz BOLYLVSGKCNXAK-UHFFFAOYSA-N -1 0 215.208 2.152 40 0 BEABRM CCOc1ccc(C(=O)[O-])c(Cl)c1 ZINC000061848480 385141484 /nfs/dbraw/zinc/14/14/84/385141484.db2.gz TVVYWGVVTSRIDM-UHFFFAOYSA-N -1 0 200.621 2.437 40 0 BEABRM O=C1CCC[C@@H]2Cc3ccccc3C([O-])=C12 ZINC000068568667 385096346 /nfs/dbraw/zinc/09/63/46/385096346.db2.gz WZYCLCDDHBOWSL-ZWNOBZJWSA-N -1 0 214.264 2.411 40 0 BEABRM Cc1nc(N)sc1Cc1cccc(C(=O)[O-])c1 ZINC000062714042 385184214 /nfs/dbraw/zinc/18/42/14/385184214.db2.gz BWAKFSAXLWCSEV-UHFFFAOYSA-N -1 0 248.307 2.323 40 0 BEABRM CC(C)(C)OC(=O)Nc1c(N)cccc1O ZINC000089194841 385190821 /nfs/dbraw/zinc/19/08/21/385190821.db2.gz KQPLSWSDMLZMBN-UHFFFAOYSA-N -1 0 224.260 2.321 40 0 BEABRM O=C([O-])C1(COc2ccccc2F)CCC1 ZINC000085390447 385156299 /nfs/dbraw/zinc/15/62/99/385156299.db2.gz RRCZHZXSWLZJDK-UHFFFAOYSA-N -1 0 224.231 2.459 40 0 BEABRM CSc1oc(C(=O)[O-])cc1Br ZINC000085395552 385159546 /nfs/dbraw/zinc/15/95/46/385159546.db2.gz YJEMGJSZAYQWID-UHFFFAOYSA-N -1 0 237.074 2.462 40 0 BEABRM O=C([O-])/C=C\c1cc(F)cc(F)c1F ZINC000033374093 385229336 /nfs/dbraw/zinc/22/93/36/385229336.db2.gz FHDPERUKPYYNEO-UPHRSURJSA-N -1 0 202.131 2.202 40 0 BEABRM COCCn1c(C(=O)[O-])cc2ccsc21 ZINC000096516318 385259132 /nfs/dbraw/zinc/25/91/32/385259132.db2.gz WPXMWPXRUISMLD-UHFFFAOYSA-N -1 0 225.269 2.047 40 0 BEABRM CC(C)CCSc1ncc(C(=O)[O-])cn1 ZINC000008730890 385504048 /nfs/dbraw/zinc/50/40/48/385504048.db2.gz KWNRAAQHHCRFPL-UHFFFAOYSA-N -1 0 226.301 2.313 40 0 BEABRM CCC[C@@H](Oc1cccc(OC)c1)C(=O)[O-] ZINC000015418135 385721828 /nfs/dbraw/zinc/72/18/28/385721828.db2.gz USORPMCOQZGBRR-LLVKDONJSA-N -1 0 224.256 2.327 40 0 BEABRM Cc1ccc(C[C@@H](OC(C)C)C(=O)[O-])cc1 ZINC000220392333 385964482 /nfs/dbraw/zinc/96/44/82/385964482.db2.gz XYLBHHJKBIEHQL-GFCCVEGCSA-N -1 0 222.284 2.416 40 0 BEABRM CO[C@@H](Cc1c(C)cc(C)cc1C)C(=O)[O-] ZINC000221632716 386012560 /nfs/dbraw/zinc/01/25/60/386012560.db2.gz XMPILNUWMWXWGK-LBPRGKRZSA-N -1 0 222.284 2.254 40 0 BEABRM CC[C@@H](C(=O)[O-])N(CC)c1ccccc1OC ZINC000224996928 386161345 /nfs/dbraw/zinc/16/13/45/386161345.db2.gz BNQYOZBKRHHKDN-JTQLQIEISA-N -1 0 237.299 2.385 40 0 BEABRM CO[C@H](Cc1cccc(Cl)c1C)C(=O)[O-] ZINC000225072340 386166852 /nfs/dbraw/zinc/16/68/52/386166852.db2.gz YNPYAWUCDFTKBU-SNVBAGLBSA-N -1 0 228.675 2.291 40 0 BEABRM CO[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000225095205 386167806 /nfs/dbraw/zinc/16/78/06/386167806.db2.gz GFVZVAATIQJBGV-VIFPVBQESA-N -1 0 248.200 2.348 40 0 BEABRM O=C([O-])c1ncc(OC(F)F)cc1Cl ZINC000098180030 386227830 /nfs/dbraw/zinc/22/78/30/386227830.db2.gz OBWSTQFVHUFLIY-UHFFFAOYSA-N -1 0 223.562 2.035 40 0 BEABRM Cc1ccc(C=O)n1Cc1cccc(C(=O)[O-])c1 ZINC000226032620 386235752 /nfs/dbraw/zinc/23/57/52/386235752.db2.gz YKXZJCZNZXCWAB-UHFFFAOYSA-N -1 0 243.262 2.356 40 0 BEABRM O=c1cc(-c2ccc(Cl)cc2)nc2cc[n-]n21 ZINC000100207247 386757117 /nfs/dbraw/zinc/75/71/17/386757117.db2.gz ZVUZTSCLPLGNCN-UHFFFAOYSA-N -1 0 245.669 2.343 40 0 BEABRM CCOc1cc(F)c(F)c(F)c1C(=O)[O-] ZINC000575419769 387030786 /nfs/dbraw/zinc/03/07/86/387030786.db2.gz WXQFZTJBUORIBQ-UHFFFAOYSA-N -1 0 220.146 2.201 40 0 BEABRM CC(C)CCn1ccc(Cl)c(C(=O)[O-])c1=O ZINC000575422456 387037508 /nfs/dbraw/zinc/03/75/08/387037508.db2.gz GNIWKSYMTMXITF-UHFFFAOYSA-N -1 0 243.690 2.246 40 0 BEABRM O=C1CCCCC1=C([O-])C(F)(F)Cl ZINC000102895924 387355894 /nfs/dbraw/zinc/35/58/94/387355894.db2.gz VVUYGRILYXZMFC-RXMQYKEDSA-N -1 0 210.607 2.146 40 0 BEABRM Cc1cc(C)cc(N(C)[C@@H](C)C(=O)[O-])c1 ZINC000082259493 177905612 /nfs/dbraw/zinc/90/56/12/177905612.db2.gz ZRWMEIZENPBGJQ-JTQLQIEISA-N -1 0 207.273 2.213 40 0 BEABRM Cc1cn([C@@H](C)CC(=O)[O-])nc1C(F)(F)F ZINC000408717010 387866224 /nfs/dbraw/zinc/86/62/24/387866224.db2.gz UTGJTXFYYYNKTD-LURJTMIESA-N -1 0 236.193 2.246 40 0 BEABRM O=C([O-])c1ccc(Cc2ccc(F)cc2)[nH]1 ZINC000216589581 388357145 /nfs/dbraw/zinc/35/71/45/388357145.db2.gz HHUFVUFNGCFTLV-UHFFFAOYSA-N -1 0 219.215 2.443 40 0 BEABRM O=C([O-])c1ccc(Cc2cccc(F)c2)[nH]1 ZINC000216589513 388357593 /nfs/dbraw/zinc/35/75/93/388357593.db2.gz QUGZZIKZYXMLRJ-UHFFFAOYSA-N -1 0 219.215 2.443 40 0 BEABRM O=C([O-])COc1cccc(COCC2CC2)c1 ZINC000096525792 256645151 /nfs/dbraw/zinc/64/51/51/256645151.db2.gz DOVSIGLMZQYVRS-UHFFFAOYSA-N -1 0 236.267 2.077 40 0 BEABRM O=C([O-])[C@H]1CNc2cc(C(F)(F)F)ccc2C1 ZINC000217608392 388377931 /nfs/dbraw/zinc/37/79/31/388377931.db2.gz 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176240891 /nfs/dbraw/zinc/24/08/91/176240891.db2.gz LOJUHWIQLCZRJD-MRVPVSSYSA-N -1 0 230.267 2.317 40 0 BEABRM O=C([O-])[C@@H]1c2ccccc2C(=O)OC12CCCC2 ZINC000062702399 323091098 /nfs/dbraw/zinc/09/10/98/323091098.db2.gz WIVDZWMYBLVILF-NSHDSACASA-N -1 0 246.262 2.338 40 0 BEABRM Cc1cccc(N(C)[C@H](C)C(=O)[O-])c1C ZINC000260680912 323108985 /nfs/dbraw/zinc/10/89/85/323108985.db2.gz XSOUPBVAJSIMLE-SNVBAGLBSA-N -1 0 207.273 2.213 40 0 BEABRM COC(OC)c1cc(Br)ccc1O ZINC000116394320 324185409 /nfs/dbraw/zinc/18/54/09/324185409.db2.gz OINMRKJUOIUJEF-UHFFFAOYSA-N -1 0 247.088 2.446 40 0 BEABRM CCO[C@@H](Cc1ccccc1C)C(=O)[O-] ZINC000220066784 490148319 /nfs/dbraw/zinc/14/83/19/490148319.db2.gz XBDCGCNDZCAABW-NSHDSACASA-N -1 0 208.257 2.027 40 0 BEABRM CC(C)COc1nn(C)c2cc(C(=O)[O-])ccc12 ZINC000225772137 519766670 /nfs/dbraw/zinc/76/66/70/519766670.db2.gz ZPQZUDRFZJOOCN-UHFFFAOYSA-N -1 0 248.282 2.306 40 0 BEABRM CCC(CC)(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000002389739 168331346 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527543931 /nfs/dbraw/zinc/54/39/31/527543931.db2.gz DGXNAFWODXDQDK-DAFODLJHSA-N -1 0 205.188 2.405 40 0 BEABRM O=C([O-])/C=C/c1nc(Cl)n2ccccc12 ZINC000225745791 527548439 /nfs/dbraw/zinc/54/84/39/527548439.db2.gz ADAHXFZIEOBFNV-SNAWJCMRSA-N -1 0 222.631 2.086 40 0 BEABRM CC(C)Cc1ccc([C@@](C)(O)C(=O)[O-])cc1 ZINC000000392247 528654055 /nfs/dbraw/zinc/65/40/55/528654055.db2.gz APEODKDQAWQDLW-CYBMUJFWSA-N -1 0 222.284 2.177 40 0 in-vitro BEABRM CC(C)(CNc1ccc(F)cc1)C(=O)[O-] ZINC000008730702 535155654 /nfs/dbraw/zinc/15/56/54/535155654.db2.gz DQLOBLTUZFEXHN-UHFFFAOYSA-N -1 0 211.236 2.348 40 0 BEABRM COc1ccc(C([O-])=CC(=O)C(F)(F)F)cc1 ZINC000685939172 537908190 /nfs/dbraw/zinc/90/81/90/537908190.db2.gz WXZOGPBMCNKERK-UHFFFAOYSA-N -1 0 245.176 2.214 40 0 BEABRM