smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCC(=O)N[C@H](CC(=O)[O-])C1CCCC1 ZINC000718801216 977979323 /nfs/dbraw/zinc/97/93/23/977979323.db2.gz SWVUIRZACXYLFA-CQSZACIVSA-N -1 0 283.412 3.497 10 30 CGEERM N#Cc1c(C(F)(F)F)cc([O-])cc1C(F)(F)F ZINC000514260813 346635793 /nfs/dbraw/zinc/63/57/93/346635793.db2.gz OWFVNXMBZPORAJ-UHFFFAOYSA-N -1 0 255.117 3.301 10 30 CGEERM N#CCc1cc(Br)c(O)cc1C(F)(F)F ZINC000218792963 376189158 /nfs/dbraw/zinc/18/91/58/376189158.db2.gz WAYMCESYCPDOCX-UHFFFAOYSA-N -1 0 280.043 3.240 10 30 CGEERM N#Cc1cc(C(F)F)c(C(=O)[O-])c(C(F)(F)F)c1 ZINC000575343714 377883640 /nfs/dbraw/zinc/88/36/40/377883640.db2.gz CUUSSYYAJKLCKR-UHFFFAOYSA-N -1 0 265.137 3.213 10 30 CGEERM N#Cc1cc(C(=O)[O-])cc(OC(F)(F)F)c1C(F)F ZINC000575343919 377883986 /nfs/dbraw/zinc/88/39/86/377883986.db2.gz JNNVPAOSMQVWNY-UHFFFAOYSA-N -1 0 281.136 3.093 10 30 CGEERM N#Cc1cc(OC(F)(F)F)cc(C(=O)[O-])c1C(F)(F)F ZINC000575345099 377885231 /nfs/dbraw/zinc/88/52/31/377885231.db2.gz XJAGCRFFKGXPKD-UHFFFAOYSA-N -1 0 299.126 3.174 10 30 CGEERM N#Cc1cc(SC(F)(F)F)c(F)c(C(=O)[O-])c1 ZINC000575390612 377899056 /nfs/dbraw/zinc/89/90/56/377899056.db2.gz FQBXYBCXDUHHLQ-UHFFFAOYSA-N -1 0 265.187 3.007 10 30 CGEERM N#Cc1ccc(CC(=O)[O-])c(SC(F)(F)F)c1Cl ZINC000575383028 377893841 /nfs/dbraw/zinc/89/38/41/377893841.db2.gz AUWPEZKACCVXHC-UHFFFAOYSA-N -1 0 295.669 3.451 10 30 CGEERM CCc1c(SC(F)(F)F)ccc(C#N)c1C(=O)[O-] ZINC000575389613 377897261 /nfs/dbraw/zinc/89/72/61/377897261.db2.gz MOWMKYFORPAMOO-UHFFFAOYSA-N -1 0 275.251 3.431 10 30 CGEERM C[C@@H]1CCCC(=CNc2ccccc2C(=O)[O-])C1=O ZINC000004466718 296301857 /nfs/dbraw/zinc/30/18/57/296301857.db2.gz LXXQIYRAYSJELL-OYVNLZQHSA-N -1 0 259.305 3.070 10 30 CGEERM C=CCCOc1cccc(Cl)c1/C=C/C(=O)[O-] ZINC000020577037 171256491 /nfs/dbraw/zinc/25/64/91/171256491.db2.gz HPIXQPXCIXTDGY-BQYQJAHWSA-N -1 0 252.697 3.393 10 30 CGEERM Cc1ccc(NN=Cc2ccccc2C(=O)[O-])cc1 ZINC000059166089 524915079 /nfs/dbraw/zinc/91/50/79/524915079.db2.gz VPAWRDPUTOYRPB-MHWRWJLKSA-N -1 0 254.289 3.139 10 30 CGEERM N#Cc1ccc(Sc2cc(C(=O)[O-])ccn2)c(Cl)c1 ZINC000062790620 526686641 /nfs/dbraw/zinc/68/66/41/526686641.db2.gz GKTDCNLCPBNTDI-UHFFFAOYSA-N -1 0 290.731 3.456 10 30 CGEERM COc1ccc(CC2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000013111975 560213566 /nfs/dbraw/zinc/21/35/66/560213566.db2.gz DKOJAMITDVVFPR-UHFFFAOYSA-N -1 0 294.306 3.129 10 30 in-vitro CGEERM N#Cc1cc(F)cc(NCc2csc(C(=O)[O-])c2)c1 ZINC000718584685 977974418 /nfs/dbraw/zinc/97/44/18/977974418.db2.gz BOJNVELSDBVJPV-UHFFFAOYSA-N -1 0 276.292 3.069 10 30 CGEERM COc1ccc(/C=C/C(=O)c2ccccc2CC(=O)[O-])cc1 ZINC000221257280 346297160 /nfs/dbraw/zinc/29/71/60/346297160.db2.gz NZCZUPLNTRVPJD-DHZHZOJOSA-N -1 0 296.322 3.218 10 30 CGEERM N#Cc1ccc(C(F)(F)F)c(Br)c1C(=O)[O-] ZINC000396102951 346579344 /nfs/dbraw/zinc/57/93/44/346579344.db2.gz RCFRYBREKFZBLE-UHFFFAOYSA-N -1 0 294.026 3.038 10 30 CGEERM N#Cc1cc(Br)cc(C(F)(F)F)c1C(=O)[O-] ZINC000396099278 346579512 /nfs/dbraw/zinc/57/95/12/346579512.db2.gz NYIITBXRLABBBJ-UHFFFAOYSA-N -1 0 294.026 3.038 10 30 CGEERM CCc1cc(C#N)c(CC(=O)[O-])c(SC(F)(F)F)c1 ZINC000514274595 346637589 /nfs/dbraw/zinc/63/75/89/346637589.db2.gz VFPBZKMHJULJJJ-UHFFFAOYSA-N -1 0 289.278 3.360 10 30 CGEERM N#Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1CC(=O)[O-] ZINC000514274735 346637683 /nfs/dbraw/zinc/63/76/83/346637683.db2.gz JJCQMQVTRGAVKN-UHFFFAOYSA-N -1 0 297.154 3.223 10 30 CGEERM N#Cc1ccccc1Cn1cc(C(=O)[O-])c2ccccc21 ZINC000020074541 368798168 /nfs/dbraw/zinc/79/81/68/368798168.db2.gz ZPCHQYMIVGTBIW-UHFFFAOYSA-N -1 0 276.295 3.259 10 30 CGEERM N#Cc1cc(Br)c([O-])cc1C(F)(F)F ZINC000258456578 377798874 /nfs/dbraw/zinc/79/88/74/377798874.db2.gz FWHNMQPXJKLONL-UHFFFAOYSA-N -1 0 266.016 3.045 10 30 CGEERM N#Cc1ccc(C(F)(F)F)c(C(=O)[O-])c1C(F)F ZINC000575343956 377883534 /nfs/dbraw/zinc/88/35/34/377883534.db2.gz KVAOAYYKXMUTDA-UHFFFAOYSA-N -1 0 265.137 3.213 10 30 CGEERM N#Cc1cc(C(=O)[O-])cc(C(F)F)c1OC(F)(F)F ZINC000575343715 377883972 /nfs/dbraw/zinc/88/39/72/377883972.db2.gz CYWIHUBQDJJWSU-UHFFFAOYSA-N -1 0 281.136 3.093 10 30 CGEERM N#Cc1ccc(C(F)F)c(C(=O)[O-])c1OC(F)(F)F ZINC000575387336 377896123 /nfs/dbraw/zinc/89/61/23/377896123.db2.gz KCMXGMRJJYPMME-UHFFFAOYSA-N -1 0 281.136 3.093 10 30 CGEERM COC(=O)c1cc(C#N)c([S-])cc1SC(F)(F)F ZINC000575393293 377900845 /nfs/dbraw/zinc/90/08/45/377900845.db2.gz PXCOOUXBQYTZOF-UHFFFAOYSA-N -1 0 293.291 3.245 10 30 CGEERM Cc1ccc(C#N)c(CC(=O)[O-])c1SC(F)(F)F ZINC000575395175 377902397 /nfs/dbraw/zinc/90/23/97/377902397.db2.gz QLSMJBMDCKZRKB-UHFFFAOYSA-N -1 0 275.251 3.106 10 30 CGEERM Cc1cc(SC(F)(F)F)cc(C(=O)[O-])c1C#N ZINC000575395191 377902645 /nfs/dbraw/zinc/90/26/45/377902645.db2.gz RLJVDZIJPDKNGY-UHFFFAOYSA-N -1 0 261.224 3.177 10 30 CGEERM N#Cc1ccc(OCc2occc2C(=O)[O-])c(Cl)c1 ZINC000035205838 172049435 /nfs/dbraw/zinc/04/94/35/172049435.db2.gz CZZQWEGMUVDQDL-UHFFFAOYSA-N -1 0 277.663 3.082 10 30 CGEERM Cc1ccc(Oc2cccc(C#N)c2)c(C(=O)[O-])c1 ZINC000052981278 525477099 /nfs/dbraw/zinc/47/70/99/525477099.db2.gz OMXPPZGRPXGSOW-UHFFFAOYSA-N -1 0 253.257 3.357 10 30 CGEERM O=[N+]([O-])c1ccc([O-])c(/C=N\[C@@H]2CCOc3ccccc32)c1 ZINC000254981000 617713374 /nfs/dbraw/zinc/71/33/74/617713374.db2.gz HQRPYXXGJCLTKZ-AYCSXLNKSA-N -1 0 298.298 3.243 10 30 CGEERM C=C[C@H](C)N1C(=S)N=NC1c1cccc([S-])c1 ZINC000757130924 617753743 /nfs/dbraw/zinc/75/37/43/617753743.db2.gz MWPXRMFGISZMEN-QMMMGPOBSA-N -1 0 263.391 3.270 10 30 CGEERM N#Cc1c(C(F)F)ccc(C(F)(F)F)c1CC(=O)[O-] ZINC000514272995 346637380 /nfs/dbraw/zinc/63/73/80/346637380.db2.gz MARNHBSWDIDSCW-UHFFFAOYSA-N -1 0 279.164 3.142 10 30 CGEERM O=C([O-])Cc1cc(F)c(C(F)(F)F)cc1C(F)(F)F ZINC000514275488 346637543 /nfs/dbraw/zinc/63/75/43/346637543.db2.gz NRMBNDAMZKUYTA-UHFFFAOYSA-N -1 0 290.134 3.490 10 30 CGEERM CC1=C(CCCCC(=O)[O-])C(=O)c2ccccc2C1=O ZINC000013470361 368654416 /nfs/dbraw/zinc/65/44/16/368654416.db2.gz JXMRBOOZUWPZPG-UHFFFAOYSA-N -1 0 272.300 3.027 10 30 CGEERM C=C(C(=O)[O-])[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1 ZINC000014513397 368681855 /nfs/dbraw/zinc/68/18/55/368681855.db2.gz NIQIMYXBAQAIAT-IINYFYTJSA-N -1 0 250.338 3.359 10 30 biogenic CGEERM COC(=O)c1c(C#N)cc([S-])cc1SC(F)(F)F ZINC000575393573 377901591 /nfs/dbraw/zinc/90/15/91/377901591.db2.gz WEUWVSOSJUKEFI-UHFFFAOYSA-N -1 0 293.291 3.245 10 30 CGEERM Cc1ccc(C=NNc2ccc(C(=O)[O-])cc2)s1 ZINC000004920217 170041284 /nfs/dbraw/zinc/04/12/84/170041284.db2.gz FNWXHDFKMDFCKM-RIYZIHGNSA-N -1 0 260.318 3.201 10 30 CGEERM C=C(Cl)COc1ccc(/C=C/C(=O)[O-])cc1OCC ZINC000020526714 171239752 /nfs/dbraw/zinc/23/97/52/171239752.db2.gz CRQKHVXAYMIXRI-FNORWQNLSA-N -1 0 282.723 3.314 10 30 CGEERM C=CCCC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000299890000 260205278 /nfs/dbraw/zinc/20/52/78/260205278.db2.gz SEDXHUYFBOAYNV-INIZCTEOSA-N -1 0 291.347 3.112 10 30 CGEERM O=C(/C=C\c1ccccc1)N([O-])C(Cl)(Cl)Cl ZINC000229805353 623163740 /nfs/dbraw/zinc/16/37/40/623163740.db2.gz SUNLLGCHTJVWGR-SREVYHEPSA-N -1 0 280.538 3.245 10 30 CGEERM CCCCCCCCNC(=O)c1cc(C)c(C(=O)[O-])o1 ZINC000704728773 977247780 /nfs/dbraw/zinc/24/77/80/977247780.db2.gz GLLQFZUCJNQHPR-UHFFFAOYSA-N -1 0 281.352 3.377 10 30 CGEERM N#Cc1cc(CC(=O)[O-])c(Cl)c(SC(F)(F)F)c1 ZINC000514274746 346637503 /nfs/dbraw/zinc/63/75/03/346637503.db2.gz KEUHZWWHQCENRD-UHFFFAOYSA-N -1 0 295.669 3.451 10 30 CGEERM N#Cc1ccc(C(=O)[O-])c(C(F)F)c1C(F)(F)F ZINC000514272347 346637692 /nfs/dbraw/zinc/63/76/92/346637692.db2.gz LHHUROMFDGUCMP-UHFFFAOYSA-N -1 0 265.137 3.213 10 30 CGEERM CC(C)[C@@](O)(/C=C/c1cccc(C(=O)[O-])c1)C1(C#N)CC1 ZINC000584597359 346688509 /nfs/dbraw/zinc/68/85/09/346688509.db2.gz HJOFJWIMNMJWMM-LXXRFIIISA-N -1 0 285.343 3.089 10 30 CGEERM CCCCCCCc1nnc(CCCCC(=O)[O-])o1 ZINC000103114347 185807733 /nfs/dbraw/zinc/80/77/33/185807733.db2.gz CWDKKAJMQSPWPK-UHFFFAOYSA-N -1 0 268.357 3.380 10 30 CGEERM Cc1ccc(NC(=O)c2cc(Cl)ccc2[O-])c(C#N)c1 ZINC000090562931 180004600 /nfs/dbraw/zinc/00/46/00/180004600.db2.gz GQUZGQKTCGZEJY-UHFFFAOYSA-N -1 0 286.718 3.478 10 30 CGEERM N#Cc1ccc(-c2ccc(Cl)c(C#N)c2)cc1[O-] ZINC000065341536 283118886 /nfs/dbraw/zinc/11/88/86/283118886.db2.gz WHXXESLXZGOOQU-UHFFFAOYSA-N -1 0 254.676 3.456 10 30 CGEERM CCCCCCCC[C@H](CC)[C@@H](NC(C)=O)C(=O)[O-] ZINC000252510209 377636374 /nfs/dbraw/zinc/63/63/74/377636374.db2.gz ZEJLHMSRQSWGFN-UONOGXRCSA-N -1 0 271.401 3.353 10 30 CGEERM N#Cc1c(C(F)(F)F)ccc(CC(=O)[O-])c1C(F)F ZINC000575344129 377883907 /nfs/dbraw/zinc/88/39/07/377883907.db2.gz PQARMDMDBXHWHT-UHFFFAOYSA-N -1 0 279.164 3.142 10 30 CGEERM O=C([O-])Cc1c(F)ccc(C(F)(F)F)c1C(F)(F)F ZINC000575381397 377892772 /nfs/dbraw/zinc/89/27/72/377892772.db2.gz SBTLPFVJSVWIBV-UHFFFAOYSA-N -1 0 290.134 3.490 10 30 CGEERM CCc1c(C#N)ccc(SC(F)(F)F)c1CC(=O)[O-] ZINC000575389627 377897598 /nfs/dbraw/zinc/89/75/98/377897598.db2.gz NECZSCKAOWPRAF-UHFFFAOYSA-N -1 0 289.278 3.360 10 30 CGEERM CCOc1c([S-])c(OC(F)F)ccc1CC#N ZINC000575658751 377934483 /nfs/dbraw/zinc/93/44/83/377934483.db2.gz WNUWCFDLFBVGGN-UHFFFAOYSA-N -1 0 259.277 3.041 10 30 CGEERM Cc1cc(SC(F)(F)F)cc(C#N)c1C(=O)[O-] ZINC000575394298 377901558 /nfs/dbraw/zinc/90/15/58/377901558.db2.gz AWGDQQLDQPLSHR-UHFFFAOYSA-N -1 0 261.224 3.177 10 30 CGEERM Cc1c(C#N)cc(CC(=O)[O-])cc1SC(F)(F)F ZINC000575394718 377902720 /nfs/dbraw/zinc/90/27/20/377902720.db2.gz MKMKSCHEOQDAPT-UHFFFAOYSA-N -1 0 275.251 3.106 10 30 CGEERM O=C([O-])c1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000033933094 304266964 /nfs/dbraw/zinc/26/69/64/304266964.db2.gz POLSORPKQCANGR-SXGWCWSVSA-N -1 0 297.339 3.441 10 30 CGEERM Cc1cc(/C=C/C(=O)[O-])cc(C)c1OCCCC#N ZINC000020526401 171239378 /nfs/dbraw/zinc/23/93/78/171239378.db2.gz DYUOQAIWXMQTDY-AATRIKPKSA-N -1 0 259.305 3.084 10 30 CGEERM N#Cc1cc(Cl)ccc1N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556516 175984927 /nfs/dbraw/zinc/98/49/27/175984927.db2.gz PVALQTOJDDVABJ-CABZTGNLSA-N -1 0 278.739 3.267 10 30 CGEERM CC(C)C[C@H](Nc1cc(Cl)ccc1C#N)C(=O)[O-] ZINC000062785013 519400860 /nfs/dbraw/zinc/40/08/60/519400860.db2.gz OPAJJDXYQLTKTG-LBPRGKRZSA-N -1 0 266.728 3.123 10 30 CGEERM CCCCCCCNC(=O)C1(C(=O)[O-])C(C)(C)C1(C)C ZINC000705931743 954944266 /nfs/dbraw/zinc/94/42/66/954944266.db2.gz NWVIGMXANRZHBK-UHFFFAOYSA-N -1 0 283.412 3.210 10 30 CGEERM Cc1ccc(O)c(/N=C\c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000095938428 185034939 /nfs/dbraw/zinc/03/49/39/185034939.db2.gz FTPXGZITRNZSMA-NVNXTCNLSA-N -1 0 272.260 3.065 10 30 CGEERM C=C[C@H](Nc1ccc(Br)cc1Cl)C(=O)[O-] ZINC000301047949 346439176 /nfs/dbraw/zinc/43/91/76/346439176.db2.gz PYYYMGXPWLXJFI-QMMMGPOBSA-N -1 0 290.544 3.154 10 30 CGEERM N#Cc1ccc(SC(F)(F)F)c(Cl)c1CC(=O)[O-] ZINC000514272796 346637466 /nfs/dbraw/zinc/63/74/66/346637466.db2.gz CULSIHAKCGTZPH-UHFFFAOYSA-N -1 0 295.669 3.451 10 30 CGEERM CCc1cc(CC(=O)[O-])cc(SC(F)(F)F)c1C#N ZINC000514275816 346637665 /nfs/dbraw/zinc/63/76/65/346637665.db2.gz VMMOZGAANCAXBC-UHFFFAOYSA-N -1 0 289.278 3.360 10 30 CGEERM CO[C@](C)(/C=C/c1ccccc1C(=O)[O-])[C@]1(C#N)C[C@@H]1C ZINC000584597446 346688396 /nfs/dbraw/zinc/68/83/96/346688396.db2.gz PMGTUIASUFKYLB-CHAZHULOSA-N -1 0 285.343 3.353 10 30 CGEERM CC1=C(C)C(=O)C(CCCCCCC(=O)[O-])=C(C)C1=O ZINC000043260441 369246725 /nfs/dbraw/zinc/24/67/25/369246725.db2.gz HPJSNEGBSHYMAH-UHFFFAOYSA-N -1 0 278.348 3.216 10 30 CGEERM N#Cc1c(C(F)F)ccc(C(=O)[O-])c1C(F)(F)F ZINC000575343747 377883948 /nfs/dbraw/zinc/88/39/48/377883948.db2.gz FLVGAEKIPSXZFB-UHFFFAOYSA-N -1 0 265.137 3.213 10 30 CGEERM N#Cc1c(CC(=O)[O-])cc(C(F)(F)F)cc1C(F)(F)F ZINC000575381222 377892501 /nfs/dbraw/zinc/89/25/01/377892501.db2.gz ZQPCPDXOAIIZPN-UHFFFAOYSA-N -1 0 297.154 3.223 10 30 CGEERM N#Cc1ccc(F)c(-c2ccc(F)cc2C(=O)[O-])c1 ZINC000065350547 303192021 /nfs/dbraw/zinc/19/20/21/303192021.db2.gz YLKRBZKZIROGTN-UHFFFAOYSA-N -1 0 259.211 3.202 10 30 CGEERM CCCCCCCS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000059089346 345206658 /nfs/dbraw/zinc/20/66/58/345206658.db2.gz NPCHWHQUTYNRAI-UHFFFAOYSA-N -1 0 284.377 3.129 10 30 CGEERM CC1CC(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000084844023 345743066 /nfs/dbraw/zinc/74/30/66/345743066.db2.gz MDXXUUXPUPNNNF-UHFFFAOYSA-N -1 0 287.768 3.031 10 30 CGEERM C/C(c1cccs1)=[N+](/[O-])[C@H](C)/C(=N/[O-])c1cccs1 ZINC000225409829 346304089 /nfs/dbraw/zinc/30/40/89/346304089.db2.gz QLAJARSFPNFWPZ-SLPQALIWSA-O -1 0 295.409 3.287 10 30 CGEERM Cc1ccc(SC(F)(F)F)c(C(=O)[O-])c1C#N ZINC000514272022 346637140 /nfs/dbraw/zinc/63/71/40/346637140.db2.gz RTHWZDFRKBYOSV-UHFFFAOYSA-N -1 0 261.224 3.177 10 30 CGEERM C=CC[C@@H](Cc1ccc(Br)cc1)C(=O)[O-] ZINC000086336541 541939646 /nfs/dbraw/zinc/93/96/46/541939646.db2.gz KQXVDKPLGOHABG-JTQLQIEISA-N -1 0 269.138 3.269 10 30 CGEERM CCc1cc(C(=O)[O-])c(SC(F)(F)F)cc1C#N ZINC000575389628 377897386 /nfs/dbraw/zinc/89/73/86/377897386.db2.gz NFXCDQGODXLWNU-UHFFFAOYSA-N -1 0 275.251 3.431 10 30 CGEERM CCOC(=O)c1c([S-])ccc(C#N)c1C(F)(F)F ZINC000575393295 377901237 /nfs/dbraw/zinc/90/12/37/377901237.db2.gz PXVWACWVSGNMBX-UHFFFAOYSA-N -1 0 275.251 3.042 10 30 CGEERM Cc1cc(C#N)c(SC(F)(F)F)c(CC(=O)[O-])c1 ZINC000575395251 377902614 /nfs/dbraw/zinc/90/26/14/377902614.db2.gz UNQKWZXNBGZCMJ-UHFFFAOYSA-N -1 0 275.251 3.106 10 30 CGEERM Cc1ccc(C(=O)[O-])c(SC(F)(F)F)c1C#N ZINC000575394665 377902695 /nfs/dbraw/zinc/90/26/95/377902695.db2.gz IXXQCKMWSFQGIF-UHFFFAOYSA-N -1 0 261.224 3.177 10 30 CGEERM O=C([O-])c1ccc(C=NNc2ccc(F)cc2F)cc1 ZINC000005162072 304232516 /nfs/dbraw/zinc/23/25/16/304232516.db2.gz TTWUQQLVIUQQFT-CAOOACKPSA-N -1 0 276.242 3.109 10 30 CGEERM CC(C)c1n[n-]c(=S)n1N=Cc1ccc(N(C)C)cc1 ZINC000033344640 171785463 /nfs/dbraw/zinc/78/54/63/171785463.db2.gz BEQZGYJSGXGZOL-DHDCSXOGSA-N -1 0 289.408 3.012 10 30 CGEERM CC(C)N(CCC#N)c1cccc(Cl)c1C(=O)[O-] ZINC000042529262 174779848 /nfs/dbraw/zinc/77/98/48/174779848.db2.gz XHPNAHMZBTVFQS-UHFFFAOYSA-N -1 0 266.728 3.167 10 30 CGEERM N#Cc1ccc(F)c(-c2cnc(Cl)c(C(=O)[O-])c2)c1 ZINC000065347701 303192049 /nfs/dbraw/zinc/19/20/49/303192049.db2.gz 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CGEERM C=C1C(=NNc2ccccc2OCC)C(=O)N=C([O-])C1C#N ZINC000004576468 169985684 /nfs/dbraw/zinc/98/56/84/169985684.db2.gz MNJYFJARURIKBS-VHEBQXMUSA-N -1 0 298.302 3.487 10 30 CGEERM O=C([O-])c1cc(Cl)ccc1NC(=O)C#Cc1ccccc1 ZINC000021791364 171324182 /nfs/dbraw/zinc/32/41/82/171324182.db2.gz PSXBVPQSQIZLHO-UHFFFAOYSA-N -1 0 299.713 3.028 10 30 CGEERM N#CCCCOc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000035662452 172340552 /nfs/dbraw/zinc/34/05/52/172340552.db2.gz OEBYSUQJUCXPHO-UHFFFAOYSA-N -1 0 274.103 3.374 10 30 CGEERM O=[S@@]1N=C(CCCCc2ccc3ccccc3c2)[N-]O1 ZINC000040454985 174267237 /nfs/dbraw/zinc/26/72/37/174267237.db2.gz AFOZYJZDEPFYKU-HXUWFJFHSA-N -1 0 288.372 3.065 10 30 CGEERM O=C([O-])CCc1ccc(C#Cc2ccccc2)cc1 ZINC000045497176 175380970 /nfs/dbraw/zinc/38/09/70/175380970.db2.gz ZOWBFTGCXGCEGY-UHFFFAOYSA-N -1 0 250.297 3.104 10 30 CGEERM N#CCCCCOc1c(Br)cccc1C(=O)[O-] ZINC000049578644 526444213 /nfs/dbraw/zinc/44/42/13/526444213.db2.gz IBURSXKPWPPBLB-UHFFFAOYSA-N -1 0 298.136 3.220 10 30 CGEERM C/C(c1cccs1)=[N+](/[O-])[C@@H](C)/C(=N/[O-])c1cccs1 ZINC000225409781 346304110 /nfs/dbraw/zinc/30/41/10/346304110.db2.gz QLAJARSFPNFWPZ-ZENBTOBFSA-O -1 0 295.409 3.287 10 30 CGEERM N#Cc1cc(OC(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-] ZINC000514271603 346637062 /nfs/dbraw/zinc/63/70/62/346637062.db2.gz RRDGHAKLOUNHNS-UHFFFAOYSA-N -1 0 299.126 3.174 10 30 CGEERM C[C@H](C(=O)[O-])C1(C#N)c2ccccc2CCc2ccccc21 ZINC000584638996 346702222 /nfs/dbraw/zinc/70/22/22/346702222.db2.gz ROCDHAUCELJIST-CYBMUJFWSA-N -1 0 291.350 3.316 10 30 CGEERM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccccc1 ZINC000013350852 368651574 /nfs/dbraw/zinc/65/15/74/368651574.db2.gz MRGAGDMCVDFJLP-LFIBNONCSA-N -1 0 254.289 3.221 10 30 CGEERM C=CCCCCCCCCC(=O)N/C(=C\C)C(=O)[O-] ZINC000026024462 368855123 /nfs/dbraw/zinc/85/51/23/368855123.db2.gz IFUGCYDZKNKFDU-PQMHYQBVSA-N -1 0 267.369 3.398 10 30 CGEERM Cn1c2ccccc2nc1N=Cc1ccccc1O ZINC000254839872 377715237 /nfs/dbraw/zinc/71/52/37/377715237.db2.gz NFCJEGPENDRYJY-UHFFFAOYSA-N -1 0 251.289 3.030 10 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N#CCc1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000022168835 171367264 /nfs/dbraw/zinc/36/72/64/171367264.db2.gz YQRGBOHUTTWCGA-UHFFFAOYSA-N -1 0 267.284 3.030 10 30 CGEERM N#Cc1ccccc1N[C@H](C(=O)[O-])C1CCCCC1 ZINC000038037094 174036460 /nfs/dbraw/zinc/03/64/60/174036460.db2.gz BAICTEJHTUZGQA-AWEZNQCLSA-N -1 0 258.321 3.004 10 30 CGEERM C=CC[C@@H]1CCCN(c2nc(Cl)c(C(=O)[O-])s2)C1 ZINC000703662567 977173862 /nfs/dbraw/zinc/17/38/62/977173862.db2.gz HCFYESMDCQYSRW-MRVPVSSYSA-N -1 0 286.784 3.287 10 30 CGEERM CCCCCCCNC(=O)c1c(C)[nH]c(C(=O)[O-])c1C ZINC000703748437 977186103 /nfs/dbraw/zinc/18/61/03/977186103.db2.gz NVSLGYWBDAJOFC-UHFFFAOYSA-N -1 0 280.368 3.030 10 30 CGEERM C[C@H]1CCCC[C@H]1NC(=O)c1ccccc1C(=O)[O-] ZINC000082138113 177923141 /nfs/dbraw/zinc/92/31/41/177923141.db2.gz KCKVLYAETLKCFY-GXFFZTMASA-N -1 0 261.321 3.268 10 30 CGEERM CC#CCSc1cc(Br)ccc1C(=O)[O-] ZINC000228030332 346313199 /nfs/dbraw/zinc/31/31/99/346313199.db2.gz LIGFKGWKBOKOFD-UHFFFAOYSA-N -1 0 285.162 3.263 10 30 CGEERM O=C([O-])Cc1ccc(F)c(C(F)(F)F)c1C(F)(F)F ZINC000514276381 346637960 /nfs/dbraw/zinc/63/79/60/346637960.db2.gz ONUKYNWFPHSQJE-UHFFFAOYSA-N -1 0 290.134 3.490 10 30 CGEERM CC(C)[C@](O)(/C=C/c1ccc(C(=O)[O-])cc1)C1(C#N)CC1 ZINC000584598260 346688298 /nfs/dbraw/zinc/68/82/98/346688298.db2.gz SPQIVZWCMHQTMU-IWAYRVGRSA-N -1 0 285.343 3.089 10 30 CGEERM CO[C@@](C#Cc1cccc(C(=O)[O-])c1)(C(C)C)C1(C#N)CC1 ZINC000584597514 346688436 /nfs/dbraw/zinc/68/84/36/346688436.db2.gz NXXAEPZMBVATLZ-SFHVURJKSA-N -1 0 297.354 3.081 10 30 CGEERM N#Cc1cccc([C@H]2c3ccccc3CCN2C(=O)[O-])c1 ZINC000616589124 348837792 /nfs/dbraw/zinc/83/77/92/348837792.db2.gz VTEDFKGODYNSQG-INIZCTEOSA-N -1 0 278.311 3.184 10 30 CGEERM N#Cc1cccc([C@@H]2CNc3ccccc3N2C(=O)[O-])c1 ZINC000616685841 348867598 /nfs/dbraw/zinc/86/75/98/348867598.db2.gz WUXKCINFHCSWLO-HNNXBMFYSA-N -1 0 279.299 3.209 10 30 CGEERM Cc1cc(C#N)ccc1NC(=O)c1cc(Cl)ccc1[O-] ZINC000090563257 180005264 /nfs/dbraw/zinc/00/52/64/180005264.db2.gz MOVZTICXHYKELV-UHFFFAOYSA-N 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ZINC000514272209 346637498 /nfs/dbraw/zinc/63/74/98/346637498.db2.gz YHQFLQRDGNRDID-UHFFFAOYSA-N -1 0 281.136 3.093 10 30 CGEERM CCCCCCCCn1nc(C)c(CC(=O)[O-])c1C ZINC000107044345 186156787 /nfs/dbraw/zinc/15/67/87/186156787.db2.gz JWSAWENPTQPALL-UHFFFAOYSA-N -1 0 266.385 3.488 10 30 CGEERM O=C([O-])C(Cl)=C(Cl)C=NNc1ccc(F)cc1F ZINC000002158006 304023397 /nfs/dbraw/zinc/02/33/97/304023397.db2.gz JVSAIQZRMWSIHM-QNUZSBNKSA-N -1 0 295.072 3.136 10 30 CGEERM C/C(=C\C(=O)CC(C)C)[C@H]1CC=C(C(=O)[O-])CC1 ZINC000014619025 368683011 /nfs/dbraw/zinc/68/30/11/368683011.db2.gz IVWKCWHRLFIGCR-ZKQHCESOSA-N -1 0 250.338 3.359 10 30 biogenic CGEERM N#CC1CCN(C(=O)c2ccc(Cl)c(Cl)c2[O-])CC1 ZINC000106912905 370353902 /nfs/dbraw/zinc/35/39/02/370353902.db2.gz KWCNFEQWGYETAI-UHFFFAOYSA-N -1 0 299.157 3.075 10 30 CGEERM CN(C(=O)c1ccc(Cl)c(Cl)c1[O-])C1(C#N)CCC1 ZINC000179466696 373876781 /nfs/dbraw/zinc/87/67/81/373876781.db2.gz JQBKEKJDAPWHDI-UHFFFAOYSA-N -1 0 299.157 3.217 10 30 CGEERM CCc1ccc(SC(F)(F)F)c(C#N)c1CC(=O)[O-] ZINC000575389858 377898894 /nfs/dbraw/zinc/89/88/94/377898894.db2.gz SQWIKUZUGBETDC-UHFFFAOYSA-N -1 0 289.278 3.360 10 30 CGEERM CCc1c(C#N)cc(C(=O)[O-])cc1SC(F)(F)F ZINC000575389250 377896460 /nfs/dbraw/zinc/89/64/60/377896460.db2.gz DDZJRLHGYBGYFS-UHFFFAOYSA-N -1 0 275.251 3.431 10 30 CGEERM CCOC(=O)c1cc(C(F)(F)F)cc([S-])c1C#N ZINC000575393290 377901131 /nfs/dbraw/zinc/90/11/31/377901131.db2.gz PTOOBHUIRGQSDC-UHFFFAOYSA-N -1 0 275.251 3.042 10 30 CGEERM COC(=O)c1ccc([S-])c(C#N)c1SC(F)(F)F ZINC000575393279 377901214 /nfs/dbraw/zinc/90/12/14/377901214.db2.gz PAFNYFIHMIZJPB-UHFFFAOYSA-N -1 0 293.291 3.245 10 30 CGEERM N#Cc1c([O-])ccc(C(F)(F)F)c1Br ZINC000575691555 377966588 /nfs/dbraw/zinc/96/65/88/377966588.db2.gz NEFNCSMNYNGOOY-UHFFFAOYSA-N -1 0 266.016 3.045 10 30 CGEERM [O-]c1cc(F)cc(OC(F)(F)F)c1C(F)(F)F ZINC000575704013 377977134 /nfs/dbraw/zinc/97/71/34/377977134.db2.gz SHZDSZQEMUVSNA-UHFFFAOYSA-N -1 0 264.096 3.449 10 30 CGEERM COc1cccc([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000005211016 170076547 /nfs/dbraw/zinc/07/65/47/170076547.db2.gz NNXTWKALQQTMCU-JXMROGBWSA-N -1 0 270.284 3.003 10 30 CGEERM N#Cc1ccc(-c2ccc(OCCC(=O)[O-])cc2)cc1 ZINC000029339315 171594526 /nfs/dbraw/zinc/59/45/26/171594526.db2.gz JAFHGTXCEIJXQT-UHFFFAOYSA-N -1 0 267.284 3.079 10 30 CGEERM CCN(CCC#N)c1cccc(Cl)c1/C=C/C(=O)[O-] ZINC000042451008 174743630 /nfs/dbraw/zinc/74/36/30/174743630.db2.gz JCVNPDJWDRGQKP-BQYQJAHWSA-N -1 0 278.739 3.178 10 30 CGEERM CCCCCCC[C@](O)(C(=O)[O-])c1ccccc1 ZINC000043562048 175066477 /nfs/dbraw/zinc/06/64/77/175066477.db2.gz KRXXHKSNTQTHSI-OAHLLOKOSA-N -1 0 250.338 3.319 10 30 CGEERM C=C(C)CN(CC)c1c(F)cc(C(=O)[O-])cc1F ZINC000062721231 518599639 /nfs/dbraw/zinc/59/96/39/518599639.db2.gz AJTOFMDQXQNBHP-UHFFFAOYSA-N -1 0 255.264 3.065 10 30 CGEERM CCCCCCCCC(=O)N(CC)[C@H](C)C(=O)[O-] ZINC000707918842 954981437 /nfs/dbraw/zinc/98/14/37/954981437.db2.gz QOGOUAQOQHNKMG-GFCCVEGCSA-N -1 0 257.374 3.059 10 30 CGEERM C#Cc1cccc(NCc2csc(C(=O)[O-])c2)c1 ZINC000689170561 976237982 /nfs/dbraw/zinc/23/79/82/976237982.db2.gz FVAFQFLIMKAJAQ-UHFFFAOYSA-N -1 0 257.314 3.040 10 30 CGEERM O=CC=C([O-])c1ccc(Br)cc1Cl ZINC000135054389 346085678 /nfs/dbraw/zinc/08/56/78/346085678.db2.gz DQQAXCHUNITSOT-ONEGZZNKSA-N -1 0 261.502 3.357 10 30 CGEERM CCCCOc1ccc([C@H](CCC)C(=O)NO)cc1 ZINC000138553425 346096885 /nfs/dbraw/zinc/09/68/85/346096885.db2.gz XQTREDVXSGVXPT-AWEZNQCLSA-N -1 0 265.353 3.255 10 30 CGEERM N#Cc1c(C(F)(F)F)ccc([O-])c1C(F)(F)F ZINC000514260806 346635689 /nfs/dbraw/zinc/63/56/89/346635689.db2.gz LRJGCWNNYUQNQF-UHFFFAOYSA-N -1 0 255.117 3.301 10 30 CGEERM N#Cc1cc([O-])c(C(F)(F)F)cc1C(F)(F)F ZINC000514261031 346635829 /nfs/dbraw/zinc/63/58/29/346635829.db2.gz PFOHWJNAKCVMSK-UHFFFAOYSA-N -1 0 255.117 3.301 10 30 CGEERM N#Cc1cc(CC(=O)[O-])c(Cl)cc1SC(F)(F)F ZINC000514274890 346637461 /nfs/dbraw/zinc/63/74/61/346637461.db2.gz ZPWZBMYDQALEDB-UHFFFAOYSA-N -1 0 295.669 3.451 10 30 CGEERM N#Cc1c(CC(=O)[O-])cc(OC(F)(F)F)cc1C(F)F ZINC000514275603 346637581 /nfs/dbraw/zinc/63/75/81/346637581.db2.gz BZMZZGUXTUMPJF-UHFFFAOYSA-N -1 0 295.163 3.022 10 30 CGEERM CCc1ccc(SC(F)(F)F)c(CC(=O)[O-])c1C#N ZINC000514274486 346637591 /nfs/dbraw/zinc/63/75/91/346637591.db2.gz KJFASYFBYKYUIE-UHFFFAOYSA-N -1 0 289.278 3.360 10 30 CGEERM CO[C@](C#Cc1cccc(C(=O)[O-])c1)(C(C)C)C1(C#N)CC1 ZINC000584597513 346688404 /nfs/dbraw/zinc/68/84/04/346688404.db2.gz NXXAEPZMBVATLZ-GOSISDBHSA-N -1 0 297.354 3.081 10 30 CGEERM CCCCCCCCCS(=O)(=O)[C@H](C(=O)[O-])C(C)C ZINC000104731295 186019300 /nfs/dbraw/zinc/01/93/00/186019300.db2.gz MLBQTSLGCRYORA-ZDUSSCGKSA-N -1 0 292.441 3.261 10 30 CGEERM CC1=C(CCCCCC(=O)[O-])C(=O)c2ccccc2C1=O ZINC000001909560 368441919 /nfs/dbraw/zinc/44/19/19/368441919.db2.gz ICGRXHWXPCXIKM-UHFFFAOYSA-N -1 0 286.327 3.417 10 30 in-vivo CGEERM CC[C@@H](CC#N)NC(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000183882139 374468665 /nfs/dbraw/zinc/46/86/65/374468665.db2.gz WZJDZHOUELZXAN-ZETCQYMHSA-N -1 0 287.146 3.121 10 30 CGEERM N#Cc1cc(C(=O)[O-])c(OC(F)(F)F)c(C(F)(F)F)c1 ZINC000575344840 377884801 /nfs/dbraw/zinc/88/48/01/377884801.db2.gz AMBHINBJJSCQTR-UHFFFAOYSA-N -1 0 299.126 3.174 10 30 CGEERM N#Cc1c([O-])c(C(F)(F)F)ccc1C(F)(F)F ZINC000575381409 377892727 /nfs/dbraw/zinc/89/27/27/377892727.db2.gz MNNLNPDUBWYGQZ-UHFFFAOYSA-N -1 0 255.117 3.301 10 30 CGEERM CCc1c(C#N)cc(SC(F)(F)F)cc1CC(=O)[O-] ZINC000575389557 377897432 /nfs/dbraw/zinc/89/74/32/377897432.db2.gz IRDWMTSUAKPDST-UHFFFAOYSA-N -1 0 289.278 3.360 10 30 CGEERM CCOC(=O)c1c(C#N)c([S-])ccc1C(F)(F)F ZINC000575393576 377901087 /nfs/dbraw/zinc/90/10/87/377901087.db2.gz WQEWOIUUQMGLLP-UHFFFAOYSA-N -1 0 275.251 3.042 10 30 CGEERM Cc1cc(CC(=O)[O-])c(C#N)cc1SC(F)(F)F ZINC000575395327 377902294 /nfs/dbraw/zinc/90/22/94/377902294.db2.gz YLONXLVFIPIKML-UHFFFAOYSA-N -1 0 275.251 3.106 10 30 CGEERM Cc1cc(CC(=O)[O-])c(SC(F)(F)F)cc1C#N ZINC000575395321 377902531 /nfs/dbraw/zinc/90/25/31/377902531.db2.gz YBGBCBZNSGIZPC-UHFFFAOYSA-N -1 0 275.251 3.106 10 30 CGEERM O=C([O-])c1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1 ZINC000005678788 170127554 /nfs/dbraw/zinc/12/75/54/170127554.db2.gz CEENYVVYARZSRM-OQLLNIDSSA-N -1 0 270.244 3.044 10 30 CGEERM CC[C@@H](C)Sc1nnc([N-][NH+]=C2CCCCC2)[n-]1 ZINC000020836525 171275392 /nfs/dbraw/zinc/27/53/92/171275392.db2.gz AMIGSZSJDXVNJK-SECBINFHSA-N -1 0 267.402 3.427 10 30 CGEERM C=CCOc1cc(OCCC)ccc1/C=C/C(=O)[O-] ZINC000035414312 172187216 /nfs/dbraw/zinc/18/72/16/172187216.db2.gz QVHPULKKNHQVPH-SOFGYWHQSA-N -1 0 262.305 3.138 10 30 CGEERM N#CCCCOc1ccc2ccccc2c1C(=O)[O-] ZINC000035630748 172311916 /nfs/dbraw/zinc/31/19/16/172311916.db2.gz ZHPBKNPQKKIPDP-UHFFFAOYSA-N -1 0 255.273 3.221 10 30 CGEERM C=C(C)CN(CC)c1ccc(F)cc1/C=C/C(=O)[O-] ZINC000037234206 173053640 /nfs/dbraw/zinc/05/36/40/173053640.db2.gz BLRIIPHVDIAUJN-VMPITWQZSA-N -1 0 263.312 3.326 10 30 CGEERM C[C@@H](C(=O)[O-])c1ccc([C@H]2CCC/C(=N/O)C2)cc1 ZINC000038615303 174150270 /nfs/dbraw/zinc/15/02/70/174150270.db2.gz IQPPOXSMSDPZKU-AOQNGNHISA-N -1 0 261.321 3.363 10 30 in-man CGEERM C=C(C)C(=O)c1c[n-]c(=NC(=O)OC(C)(C)C)s1 ZINC000685962699 544111183 /nfs/dbraw/zinc/11/11/83/544111183.db2.gz QDDRRBWZMRAOLP-UHFFFAOYSA-N -1 0 268.338 3.249 10 30 CGEERM N#Cc1c[n-]c2c(Cl)ccc(Br)c2c1=O ZINC000061691708 526776316 /nfs/dbraw/zinc/77/63/16/526776316.db2.gz FIROQYFQMLFXKI-UHFFFAOYSA-N -1 0 283.512 3.228 10 30 CGEERM CC(C)(CSCc1ccc(CC#N)cc1)C(=O)[O-] ZINC000700237744 976939420 /nfs/dbraw/zinc/93/94/20/976939420.db2.gz MOOFPTAIFZIPJQ-UHFFFAOYSA-N -1 0 263.362 3.097 10 30 CGEERM CCc1nc(Nc2ccc(C#N)cc2)sc1C(=O)[O-] ZINC000721275515 978097521 /nfs/dbraw/zinc/09/75/21/978097521.db2.gz JJEZZHWGDYJROS-UHFFFAOYSA-N -1 0 273.317 3.019 10 30 CGEERM CCCCCCCCC([O-])=C1C(=O)OC(C)(C)OC1=O ZINC000149102219 346129773 /nfs/dbraw/zinc/12/97/73/346129773.db2.gz HLJUTORYNBGDQW-UHFFFAOYSA-N -1 0 284.352 3.385 10 30 CGEERM C=C[C@@H](C)Nc1ccc(C(=O)[O-])cc1Br ZINC000229278868 346317096 /nfs/dbraw/zinc/31/70/96/346317096.db2.gz PDRYFLTUDPGVRK-SSDOTTSWSA-N -1 0 270.126 3.134 10 30 CGEERM N#Cc1c(Br)ccc(C(=O)[O-])c1C(F)(F)F ZINC000396107069 346579251 /nfs/dbraw/zinc/57/92/51/346579251.db2.gz WIFYPBCWCYPVTP-UHFFFAOYSA-N -1 0 294.026 3.038 10 30 CGEERM N#Cc1cc(OC(F)(F)F)c(C(=O)[O-])cc1C(F)(F)F ZINC000514271898 346636907 /nfs/dbraw/zinc/63/69/07/346636907.db2.gz IDDNDCOVOFTGDB-UHFFFAOYSA-N -1 0 299.126 3.174 10 30 CGEERM N#Cc1cc(OC(F)(F)F)c(C(F)F)cc1CC(=O)[O-] ZINC000514275042 346637463 /nfs/dbraw/zinc/63/74/63/346637463.db2.gz PBDPNZGYXALUPC-UHFFFAOYSA-N -1 0 295.163 3.022 10 30 CGEERM CCc1cc(C#N)c(SC(F)(F)F)cc1C(=O)[O-] ZINC000514272236 346637558 /nfs/dbraw/zinc/63/75/58/346637558.db2.gz DNAMPCXZVKQBJW-UHFFFAOYSA-N -1 0 275.251 3.431 10 30 CGEERM Cc1cc(SC(F)(F)F)cc(CC(=O)[O-])c1C#N ZINC000514275705 346637633 /nfs/dbraw/zinc/63/76/33/346637633.db2.gz LTVJYHCVTJYZRP-UHFFFAOYSA-N -1 0 275.251 3.106 10 30 CGEERM CCCCCCCC[C@H](CC)[C@H](NC(C)=O)C(=O)[O-] ZINC000252510207 377636067 /nfs/dbraw/zinc/63/60/67/377636067.db2.gz ZEJLHMSRQSWGFN-KBPBESRZSA-N -1 0 271.401 3.353 10 30 CGEERM N#Cc1ccc(C(=O)[O-])c(F)c1SC(F)(F)F ZINC000575390659 377898306 /nfs/dbraw/zinc/89/83/06/377898306.db2.gz LXJWVLFQFGXTNQ-UHFFFAOYSA-N -1 0 265.187 3.007 10 30 CGEERM N#Cc1cc(C(=O)[O-])cc(SC(F)(F)F)c1F ZINC000575390776 377900345 /nfs/dbraw/zinc/90/03/45/377900345.db2.gz ZYBJVHIFZSACLJ-UHFFFAOYSA-N -1 0 265.187 3.007 10 30 CGEERM N#Cc1ccc(C(F)F)c(C(F)(F)F)c1C(=O)[O-] ZINC000575343971 377883763 /nfs/dbraw/zinc/88/37/63/377883763.db2.gz LCOMBZSOMQSQMN-UHFFFAOYSA-N -1 0 265.137 3.213 10 30 CGEERM N#Cc1cc(CC(=O)[O-])c(C(F)F)c(C(F)(F)F)c1 ZINC000575344162 377883861 /nfs/dbraw/zinc/88/38/61/377883861.db2.gz RWPKUFRNBPCPSK-UHFFFAOYSA-N -1 0 279.164 3.142 10 30 CGEERM CCc1ccc(SC(F)(F)F)c(C#N)c1C(=O)[O-] ZINC000575390169 377898747 /nfs/dbraw/zinc/89/87/47/377898747.db2.gz YFGABTFZNCFMGW-UHFFFAOYSA-N -1 0 275.251 3.431 10 30 CGEERM N#Cc1c(F)c(C(=O)[O-])ccc1SC(F)(F)F ZINC000575390650 377899142 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