smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(OCc2ccccc2)ccc1O ZINC000145087249 342757239 /nfs/dbraw/zinc/75/72/39/342757239.db2.gz ZKLJQAUGFWWMPK-UHFFFAOYSA-N -1 0 225.247 2.843 10 30 BFEERM O=CC1=C([O-])c2ccc(Br)cc2C1 ZINC000127700301 398332292 /nfs/dbraw/zinc/33/22/92/398332292.db2.gz HMKYFOAPZUISDM-ALCCZGGFSA-N -1 0 239.068 2.630 10 30 BFEERM C=CCSc1ccc(CC(=O)[O-])cc1 ZINC000075442640 187261609 /nfs/dbraw/zinc/26/16/09/187261609.db2.gz HWGQIFHEDOZTHR-UHFFFAOYSA-N -1 0 208.282 2.592 10 30 BFEERM CC(C)(C)[C@@H]1CC[C@H](C(=O)[O-])[C@H](S)C1 ZINC000062766992 346952084 /nfs/dbraw/zinc/95/20/84/346952084.db2.gz RGAJUARCXFYCPU-HRDYMLBCSA-N -1 0 216.346 2.832 10 30 BFEERM CCC[C@@H]1CC[C@@H](C(=O)[O-])[C@H](S)C1 ZINC000062766990 346952087 /nfs/dbraw/zinc/95/20/87/346952087.db2.gz YXFAOOXIVQTSQK-IWSPIJDZSA-N -1 0 202.319 2.586 10 30 BFEERM O=CC1=C([O-])c2cccc(Br)c2C1 ZINC000236386451 344365759 /nfs/dbraw/zinc/36/57/59/344365759.db2.gz WHOMMVQTEYHJLT-WAYWQWQTSA-N -1 0 239.068 2.630 10 30 BFEERM Cc1ccc(C(=O)[O-])c(C#N)c1C(F)F ZINC000396146816 344620525 /nfs/dbraw/zinc/62/05/25/344620525.db2.gz XLNDPRJILXQMQO-UHFFFAOYSA-N -1 0 211.167 2.503 10 30 BFEERM N#Cc1cc(C(=O)[O-])c(C(F)(F)F)cc1Cl ZINC000396155907 344627735 /nfs/dbraw/zinc/62/77/35/344627735.db2.gz REFVZSFXOVYFJJ-UHFFFAOYSA-N -1 0 249.575 2.929 10 30 BFEERM CCc1cc(C(=O)[O-])cc(C(F)F)c1C#N ZINC000396164227 344635392 /nfs/dbraw/zinc/63/53/92/344635392.db2.gz RGGHLPHGZWHALH-UHFFFAOYSA-N -1 0 225.194 2.756 10 30 BFEERM N#Cc1cccc([S-])c1OC(F)(F)F ZINC000307072883 344747012 /nfs/dbraw/zinc/74/70/12/344747012.db2.gz IVUPUAGNVPFSRY-UHFFFAOYSA-N -1 0 219.187 2.746 10 30 BFEERM N#CCc1ccc(Br)c(Cl)c1[O-] ZINC000217559070 350062197 /nfs/dbraw/zinc/06/21/97/350062197.db2.gz JSEMZLSJHNMWCH-UHFFFAOYSA-N -1 0 246.491 2.874 10 30 BFEERM C[C@@H](F)C(F)(F)/C(F)=C(\F)C([O-])(F)F ZINC000221269238 350204161 /nfs/dbraw/zinc/20/41/61/350204161.db2.gz RAFOYWLEMNYJFK-KRQHZKJSSA-N -1 0 226.091 2.715 10 30 BFEERM N#CCc1cc([O-])c(Cl)c(Cl)c1 ZINC000306793103 351041665 /nfs/dbraw/zinc/04/16/65/351041665.db2.gz APMBTJABGZIJQO-UHFFFAOYSA-N -1 0 202.040 2.765 10 30 BFEERM N#Cc1cccc([C@@H]2CCCCN(C(=O)[O-])C2)c1 ZINC000616655279 351192684 /nfs/dbraw/zinc/19/26/84/351192684.db2.gz SUCKQKPQJAINOV-CYBMUJFWSA-N -1 0 244.294 2.806 10 30 BFEERM N#CCc1ccc(Cl)c([O-])c1Cl ZINC000306831434 351144728 /nfs/dbraw/zinc/14/47/28/351144728.db2.gz KRMGNQPFRAUIQX-UHFFFAOYSA-N -1 0 202.040 2.765 10 30 BFEERM N#CCCCCOc1cccc(/C=C/C(=O)[O-])c1 ZINC000049578816 187608173 /nfs/dbraw/zinc/60/81/73/187608173.db2.gz BGGCCWNNNRJZFT-BQYQJAHWSA-N -1 0 245.278 2.857 10 30 BFEERM CC(C)(C)c1ccc(/C=C/C(=O)C(=O)[O-])cc1 ZINC000057953568 187612308 /nfs/dbraw/zinc/61/23/08/187612308.db2.gz AMXCYYLAISPCIA-RMKNXTFCSA-N -1 0 232.279 2.651 10 30 BFEERM C=C(c1cccc(C(=O)[O-])c1)C(F)(F)F ZINC000016947240 187712860 /nfs/dbraw/zinc/71/28/60/187712860.db2.gz SZCOMEFRJPSHSK-UHFFFAOYSA-N -1 0 216.158 2.960 10 30 BFEERM C=C(C)Cc1cccc([C@H](C)C(=O)[O-])c1 ZINC000039120438 352586669 /nfs/dbraw/zinc/58/66/69/352586669.db2.gz UIOFSQSXJTWXEU-JTQLQIEISA-N -1 0 204.269 2.993 10 30 BFEERM O=C([O-])C(=O)/C=C/C1CCCCCCC1 ZINC000300845233 352576977 /nfs/dbraw/zinc/57/69/77/352576977.db2.gz KPJIYUYOAGRNGK-CMDGGOBGSA-N -1 0 210.273 2.557 10 30 BFEERM C=C(CNc1ccc(C)c(Cl)c1)C(=O)[O-] ZINC000232426815 352661243 /nfs/dbraw/zinc/66/12/43/352661243.db2.gz KYPMZDCAPRAMFT-UHFFFAOYSA-N -1 0 225.675 2.701 10 30 BFEERM C=C(CNc1cccc(Cl)c1C)C(=O)[O-] ZINC000232429455 352661369 /nfs/dbraw/zinc/66/13/69/352661369.db2.gz BJMOSZLZHGSBTM-UHFFFAOYSA-N -1 0 225.675 2.701 10 30 BFEERM C=C(C)CSc1ccc(CC(=O)[O-])cc1 ZINC000075442713 188288838 /nfs/dbraw/zinc/28/88/38/188288838.db2.gz HWYDKRHBSKNNCP-UHFFFAOYSA-N -1 0 222.309 2.982 10 30 BFEERM C=C(C)CN(CC)c1ccccc1C(=O)[O-] ZINC000020080139 188351697 /nfs/dbraw/zinc/35/16/97/188351697.db2.gz QLXRXRQLRFSVTQ-UHFFFAOYSA-N -1 0 219.284 2.787 10 30 BFEERM N#CC(=C([O-])c1ccco1)c1ccccc1F ZINC000049671636 181054183 /nfs/dbraw/zinc/05/41/83/181054183.db2.gz CJFWABYOAWTPTK-SNVBAGLBSA-N -1 0 229.210 2.909 10 30 BFEERM N#C[C@H](C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000049821559 181063033 /nfs/dbraw/zinc/06/30/33/181063033.db2.gz UJRFAUXEMVRJAE-ZETCQYMHSA-N -1 0 230.050 2.685 10 30 BFEERM N#Cc1cc(O)cc(-c2cccc(C(=O)[O-])c2)c1 ZINC000065341429 181091169 /nfs/dbraw/zinc/09/11/69/181091169.db2.gz IILSHUFVOGJNMJ-UHFFFAOYSA-N -1 0 239.230 2.629 10 30 BFEERM N#Cc1ccc(N[C@H]2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000070556900 181126551 /nfs/dbraw/zinc/12/65/51/181126551.db2.gz PKSPQDPUHHCXPB-AAEUAGOBSA-N -1 0 244.294 2.614 10 30 BFEERM N#Cc1sc(-c2ccccc2)cc1[O-] ZINC000077098333 181177489 /nfs/dbraw/zinc/17/74/89/181177489.db2.gz UPIREZQHLJTWOQ-UHFFFAOYSA-N -1 0 201.250 2.992 10 30 BFEERM C=C(C)CNc1cc(C)ccc1C(=O)[O-] ZINC000160386888 356697764 /nfs/dbraw/zinc/69/77/64/356697764.db2.gz BOULOQUPEPPXQB-UHFFFAOYSA-N -1 0 205.257 2.681 10 30 BFEERM Cn1cc(/C(=N\[O-])C(F)(F)F)c2ccccc21 ZINC000584609954 358271863 /nfs/dbraw/zinc/27/18/63/358271863.db2.gz ZOHFMGNDSLXLHY-XNTDXEJSSA-N -1 0 242.200 2.919 10 30 BFEERM N#CCCC1(C(=O)[O-])C2CC3CC(C2)CC1C3 ZINC000584650322 358305022 /nfs/dbraw/zinc/30/50/22/358305022.db2.gz CYTGFVJLQUTNNI-UHFFFAOYSA-N -1 0 233.311 2.817 10 30 BFEERM COc1ccc2[n-]c(SC)c(C#N)c(=O)c2c1 ZINC000034412650 368323955 /nfs/dbraw/zinc/32/39/55/368323955.db2.gz WZFCHGACJOCOMS-UHFFFAOYSA-N -1 0 246.291 2.543 10 30 BFEERM O=C([O-])c1ccc(CS)c(Br)c1 ZINC000226701594 371726779 /nfs/dbraw/zinc/72/67/79/371726779.db2.gz VETBEYSWDVZJSP-UHFFFAOYSA-N -1 0 247.113 2.577 10 30 BFEERM O=C([O-])c1ccc(O/N=C/c2ccccc2)cc1 ZINC000013610987 182570967 /nfs/dbraw/zinc/57/09/67/182570967.db2.gz SSXNAUMMPFIFJO-XNTDXEJSSA-N -1 0 241.246 2.798 10 30 BFEERM [O-]/N=C\c1ccc(F)c(C(F)(F)F)c1 ZINC000072265922 384204802 /nfs/dbraw/zinc/20/48/02/384204802.db2.gz ALVPYOMTFBJWKK-PQMHYQBVSA-N -1 0 207.126 2.653 10 30 BFEERM N#CCc1cc(F)c([S-])c(OC(F)F)c1 ZINC000575659539 384405577 /nfs/dbraw/zinc/40/55/77/384405577.db2.gz FWOFZFFJXXHRHY-UHFFFAOYSA-N -1 0 233.214 2.782 10 30 BFEERM CCCCCCCC[C@@H](O)CCC(=O)[O-] ZINC000059724687 385054058 /nfs/dbraw/zinc/05/40/58/385054058.db2.gz UZNDHCZORMBARB-LLVKDONJSA-N -1 0 216.321 2.963 10 30 biogenic,in-vitro BFEERM CCc1cc(C(=O)[O-])cc(C(F)(F)F)c1C#N ZINC000575389571 386927733 /nfs/dbraw/zinc/92/77/33/386927733.db2.gz JRTPKAIWMSLRLS-UHFFFAOYSA-N -1 0 243.184 2.838 10 30 BFEERM CCc1cc(C(=O)[O-])c(C#N)cc1C(F)(F)F ZINC000575389624 386953168 /nfs/dbraw/zinc/95/31/68/386953168.db2.gz NBEZKKDIZLUGHE-UHFFFAOYSA-N -1 0 243.184 2.838 10 30 BFEERM CCOC(=O)Cc1ccc(CC)c(C#N)c1[S-] ZINC000575388032 386958387 /nfs/dbraw/zinc/95/83/87/386958387.db2.gz NKIHLGYNBLWNPT-UHFFFAOYSA-N -1 0 249.335 2.515 10 30 BFEERM N#CCc1c(F)cc(OC(F)F)cc1[S-] ZINC000575659018 387048834 /nfs/dbraw/zinc/04/88/34/387048834.db2.gz AAIOLODBTMARRU-UHFFFAOYSA-N -1 0 233.214 2.782 10 30 BFEERM COc1cc([S-])c(OC(F)F)cc1CC#N ZINC000575663757 387286706 /nfs/dbraw/zinc/28/67/06/387286706.db2.gz ADGLVPAEMVZWDV-UHFFFAOYSA-N -1 0 245.250 2.651 10 30 BFEERM COc1cc(CC#N)cc(OC(F)F)c1[S-] ZINC000575664260 387289208 /nfs/dbraw/zinc/28/92/08/387289208.db2.gz IQXXGCBXWSZLMU-UHFFFAOYSA-N -1 0 245.250 2.651 10 30 BFEERM Cc1cc(CC#N)c([S-])c(OC(F)F)c1 ZINC000575663925 387291499 /nfs/dbraw/zinc/29/14/99/387291499.db2.gz FNKBBDMBCCKZNF-UHFFFAOYSA-N -1 0 229.251 2.951 10 30 BFEERM CCOc1cc(C#N)cc([O-])c1C(F)(F)F ZINC000575669956 387332537 /nfs/dbraw/zinc/33/25/37/387332537.db2.gz BVSYFGREJMZRPT-UHFFFAOYSA-N -1 0 231.173 2.681 10 30 BFEERM CCc1cc(C#N)cc([O-])c1C(F)(F)F ZINC000575672710 387339304 /nfs/dbraw/zinc/33/93/04/387339304.db2.gz ITYUYBZUNLWYAN-UHFFFAOYSA-N -1 0 215.174 2.845 10 30 BFEERM CCc1c(C(F)F)ccc(C#N)c1CC(=O)[O-] ZINC000575389925 388569319 /nfs/dbraw/zinc/56/93/19/388569319.db2.gz UTNVJQJTEGJCRR-UHFFFAOYSA-N -1 0 239.221 2.685 10 30 BFEERM N#Cc1cnc2cc(F)c([O-])cc2c1Cl ZINC000095937920 388791743 /nfs/dbraw/zinc/79/17/43/388791743.db2.gz HQWUPLKDABZELG-UHFFFAOYSA-N -1 0 222.606 2.605 10 30 BFEERM C=CCOc1cc(Cl)ccc1C(=O)[O-] ZINC000042220610 166422044 /nfs/dbraw/zinc/42/20/44/166422044.db2.gz ULENZBGIJCMPGD-UHFFFAOYSA-N -1 0 212.632 2.603 10 30 BFEERM CC(C)[C@@H](C#N)c1ccc(C(=O)[O-])cc1 ZINC000060049197 167341035 /nfs/dbraw/zinc/34/10/35/167341035.db2.gz BYHHZFYGPZZIFQ-LLVKDONJSA-N -1 0 203.241 2.648 10 30 BFEERM CC[C@H](C)C(=O)Nc1ccccc1/C(C)=N/O ZINC000019507089 171255584 /nfs/dbraw/zinc/25/55/84/171255584.db2.gz LGZWFUUBRRLMFP-JLBUCRLOSA-N -1 0 234.299 2.869 10 30 BFEERM CCCCc1ccc(C(=O)/C=C\C(=O)[O-])cc1 ZINC000095727007 521268385 /nfs/dbraw/zinc/26/83/85/521268385.db2.gz ZUTBWIHBDNGBDF-KTKRTIGZSA-N -1 0 232.279 2.853 10 30 BFEERM CCCCCCCCCCC(=O)NCC(=O)[O-] ZINC000085589911 571785679 /nfs/dbraw/zinc/78/56/79/571785679.db2.gz HEUQYIQQCNOXOG-UHFFFAOYSA-N -1 0 243.347 2.718 10 30 endogenous,in-man BFEERM C=C(Cl)CSCc1ccc(C(=O)[O-])o1 ZINC000757142863 582523129 /nfs/dbraw/zinc/52/31/29/582523129.db2.gz DHXFHMYCDUBBEP-UHFFFAOYSA-N -1 0 232.688 2.964 10 30 BFEERM C#CC[C@H](C)Nc1ccc(C(=O)[O-])cc1C ZINC000228976240 640908347 /nfs/dbraw/zinc/90/83/47/640908347.db2.gz BLZWXPAEUHIZDF-JTQLQIEISA-N -1 0 217.268 2.517 10 30 BFEERM C#CC[C@@H](C)Nc1ccc(C)cc1C(=O)[O-] ZINC000228976561 640908742 /nfs/dbraw/zinc/90/87/42/640908742.db2.gz TXPOKYQJOMNVOL-SNVBAGLBSA-N -1 0 217.268 2.517 10 30 BFEERM C#C[C@@H](CCC)Nc1ccc(C(=O)[O-])cc1 ZINC000229997202 641003321 /nfs/dbraw/zinc/00/33/21/641003321.db2.gz BLFZNCCZEYULPT-NSHDSACASA-N -1 0 217.268 2.599 10 30 BFEERM C#C[C@H](CC)Nc1ccc(C(=O)[O-])c(C)c1 ZINC000229996442 641003610 /nfs/dbraw/zinc/00/36/10/641003610.db2.gz YEWQPDLMMFYRMP-SNVBAGLBSA-N -1 0 217.268 2.517 10 30 BFEERM C=C[C@@H](Nc1ccc(C2CC2)cc1)C(=O)[O-] ZINC000821904511 978926797 /nfs/dbraw/zinc/92/67/97/978926797.db2.gz KHYUAHXAERKZTA-GFCCVEGCSA-N -1 0 217.268 2.615 10 30 BFEERM O=C([O-])c1ccc(/C=N/Oc2ccccc2)cc1 ZINC000013610898 343096423 /nfs/dbraw/zinc/09/64/23/343096423.db2.gz VQJGXZXFKRKAHG-XNTDXEJSSA-N -1 0 241.246 2.798 10 30 BFEERM C/C(=N\O)c1ccccc1NC(=O)C(C)(C)C ZINC000019431102 187252271 /nfs/dbraw/zinc/25/22/71/187252271.db2.gz RFZWHFHJPKTNRN-OQLLNIDSSA-N -1 0 234.299 2.869 10 30 BFEERM N#Cc1cccc(-c2ncc(Cl)cc2O)c1 ZINC000536953898 343652796 /nfs/dbraw/zinc/65/27/96/343652796.db2.gz LAFGXIXZHGYVQE-UHFFFAOYSA-N -1 0 230.654 2.979 10 30 BFEERM N#Cc1ccc(C(=O)[O-])c(Cl)c1OC(F)F ZINC000396155852 344627345 /nfs/dbraw/zinc/62/73/45/344627345.db2.gz GRRXGFJOVUZWEC-UHFFFAOYSA-N -1 0 247.584 2.511 10 30 BFEERM N#Cc1c(C(=O)[O-])ccc(Cl)c1OC(F)F ZINC000396158478 344631978 /nfs/dbraw/zinc/63/19/78/344631978.db2.gz KESNCBVPXKRAEU-UHFFFAOYSA-N -1 0 247.584 2.511 10 30 BFEERM CCc1cc(C#N)c(C(F)F)cc1C(=O)[O-] ZINC000396160353 344633451 /nfs/dbraw/zinc/63/34/51/344633451.db2.gz MQOYQABXMYMTOI-UHFFFAOYSA-N -1 0 225.194 2.756 10 30 BFEERM CCc1cc(C#N)c(C(F)(F)F)cc1C(=O)[O-] ZINC000514271941 344910505 /nfs/dbraw/zinc/91/05/05/344910505.db2.gz QTNCFHISDHXZCD-UHFFFAOYSA-N -1 0 243.184 2.838 10 30 BFEERM Cc1cc(C(F)(F)F)cc(CC(=O)[O-])c1C#N ZINC000514274740 344911522 /nfs/dbraw/zinc/91/15/22/344911522.db2.gz JRZMLYRSFXDMFK-UHFFFAOYSA-N -1 0 243.184 2.513 10 30 BFEERM C[C@H](C#N)C(=O)c1ccc(Cl)c(F)c1 ZINC000235421088 344907539 /nfs/dbraw/zinc/90/75/39/344907539.db2.gz KDUWFNHYYUJRSA-ZCFIWIBFSA-N -1 0 211.623 2.821 10 30 BFEERM COc1ccc(C=N[O-])cc1C(F)(F)F ZINC000257352348 345773814 /nfs/dbraw/zinc/77/38/14/345773814.db2.gz KQSBKKKSRDQAPA-UHFFFAOYSA-N -1 0 219.162 2.522 10 30 BFEERM N#Cc1cc(Cl)c([O-])c(Br)c1 ZINC000034319008 346245316 /nfs/dbraw/zinc/24/53/16/346245316.db2.gz HUMVTCUIXLNMDF-UHFFFAOYSA-N -1 0 232.464 2.680 10 30 BFEERM CCO[P@](=O)([O-])C#Cc1ccc(C)cc1 ZINC000205263430 348479583 /nfs/dbraw/zinc/47/95/83/348479583.db2.gz AFYUVJYBIGPWQR-UHFFFAOYSA-N -1 0 224.196 2.526 10 30 BFEERM CCOC(=O)c1[n-]c2cc(C)sc2c1C#N ZINC000221504260 350213520 /nfs/dbraw/zinc/21/35/20/350213520.db2.gz KPSBFCFKWLXZBX-UHFFFAOYSA-N -1 0 234.280 2.586 10 30 BFEERM CCCCN=Nc1ccc(C(=O)[O-])cc1 ZINC000039086916 187600327 /nfs/dbraw/zinc/60/03/27/187600327.db2.gz SSERFCHRPSGRES-XYOKQWHBSA-N -1 0 206.245 2.583 10 30 BFEERM N#Cc1c([S-])cccc1OC(F)(F)F ZINC000307451475 352605897 /nfs/dbraw/zinc/60/58/97/352605897.db2.gz SKQXRAFQAZQKFN-UHFFFAOYSA-N -1 0 219.187 2.746 10 30 BFEERM N#Cc1ccc(Cl)c(Cl)c1C(=O)[O-] ZINC000307457129 352608842 /nfs/dbraw/zinc/60/88/42/352608842.db2.gz GTODQMOPSIGZTH-UHFFFAOYSA-N -1 0 216.023 2.563 10 30 BFEERM C#CCNc1cc(Cl)c([O-])c(Cl)c1 ZINC000232395251 352649653 /nfs/dbraw/zinc/64/96/53/352649653.db2.gz JJWXCOMWFGHJIL-UHFFFAOYSA-N -1 0 216.067 2.744 10 30 BFEERM C=C[C@@H](C)Nc1c(F)cccc1C(=O)[O-] ZINC000229236604 352666404 /nfs/dbraw/zinc/66/64/04/352666404.db2.gz RQCZMPIXZMNIRD-SSDOTTSWSA-N -1 0 209.220 2.510 10 30 BFEERM N#CCc1ccc([O-])c(Cl)c1Cl ZINC000307493556 352624825 /nfs/dbraw/zinc/62/48/25/352624825.db2.gz DYYIHBUUOAWIAU-UHFFFAOYSA-N -1 0 202.040 2.765 10 30 BFEERM C=CCc1ccccc1OCC(C)(C)C(=O)[O-] ZINC000011884198 188051606 /nfs/dbraw/zinc/05/16/06/188051606.db2.gz OJJHSEZQMQNIGI-UHFFFAOYSA-N -1 0 234.295 2.905 10 30 BFEERM C=C[C@@H](C)n1cc(C(=O)[O-])c(C(F)(F)F)c1 ZINC000052142884 188332417 /nfs/dbraw/zinc/33/24/17/188332417.db2.gz KHEASZZUDDIGOE-ZCFIWIBFSA-N -1 0 233.189 2.952 10 30 BFEERM N#CC=C([O-])c1c(F)cccc1Br ZINC000075903718 181033918 /nfs/dbraw/zinc/03/39/18/181033918.db2.gz NGWWBCPMFABUDX-UHFFFAOYSA-N -1 0 242.047 2.685 10 30 BFEERM N#Cc1ccc(-c2cc(N)cc(C(=O)[O-])c2)cc1 ZINC000065349656 181094731 /nfs/dbraw/zinc/09/47/31/181094731.db2.gz OJNFOEGUTZHFLC-UHFFFAOYSA-N -1 0 238.246 2.506 10 30 BFEERM N#Cc1ccccc1Oc1ccc(C(=O)[O-])o1 ZINC000050907479 181149811 /nfs/dbraw/zinc/14/98/11/181149811.db2.gz DCXXTXFRTQGNPE-UHFFFAOYSA-N -1 0 229.191 2.642 10 30 BFEERM CC(C)(C)C1CCC(C#N)(C(=O)[O-])CC1 ZINC000085893752 538547951 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224.263 2.530 10 30 BFEERM CC(C)(C)C#CC[C@](C)(C(=O)[O-])C1CC1 ZINC000300718114 343332850 /nfs/dbraw/zinc/33/28/50/343332850.db2.gz ACEQIJFFMMFCID-ZDUSSCGKSA-N -1 0 208.301 2.927 10 30 BFEERM CCCCCCCCn1cnc(C(=O)[O-])c1 ZINC000232943450 343794275 /nfs/dbraw/zinc/79/42/75/343794275.db2.gz DPCQPWRCWYMMJP-UHFFFAOYSA-N -1 0 224.304 2.942 10 30 BFEERM Cc1cc(C#N)c(C(=O)[O-])cc1C(F)(F)F ZINC000396137399 344614111 /nfs/dbraw/zinc/61/41/11/344614111.db2.gz OLKSAASYNLLZLK-UHFFFAOYSA-N -1 0 229.157 2.584 10 30 BFEERM Cc1ccc(C(F)F)c(C(=O)[O-])c1C#N ZINC000396140750 344615580 /nfs/dbraw/zinc/61/55/80/344615580.db2.gz BNZOIBGGKGLVSH-UHFFFAOYSA-N -1 0 211.167 2.503 10 30 BFEERM CCc1cc(C#N)c(C(F)F)cc1CC(=O)[O-] ZINC000514274722 344911456 /nfs/dbraw/zinc/91/14/56/344911456.db2.gz HUCMZEZAGJXYNN-UHFFFAOYSA-N -1 0 239.221 2.685 10 30 BFEERM N#Cc1c(/C=C/C(=O)[O-])cccc1C(F)(F)F ZINC000514271002 344908061 /nfs/dbraw/zinc/90/80/61/344908061.db2.gz HERFXYSEXCUCBS-SNAWJCMRSA-N -1 0 241.168 2.675 10 30 BFEERM 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2.675 10 30 BFEERM CCc1cc(C#N)cc(C(F)F)c1CC(=O)[O-] ZINC000575389740 386954321 /nfs/dbraw/zinc/95/43/21/386954321.db2.gz OGYQEGZJZZOMCY-UHFFFAOYSA-N -1 0 239.221 2.685 10 30 BFEERM CCc1cc(C(F)F)cc(C#N)c1CC(=O)[O-] ZINC000575389901 386954638 /nfs/dbraw/zinc/95/46/38/386954638.db2.gz TXWVODIWASHDGM-UHFFFAOYSA-N -1 0 239.221 2.685 10 30 BFEERM CCOC(=O)Cc1cc([S-])c(CC)cc1C#N ZINC000575388072 386958423 /nfs/dbraw/zinc/95/84/23/386958423.db2.gz UOIRLOASOHJJAW-UHFFFAOYSA-N -1 0 249.335 2.515 10 30 BFEERM Cc1cc(C(F)(F)F)c(C#N)cc1CC(=O)[O-] ZINC000575395301 386996109 /nfs/dbraw/zinc/99/61/09/386996109.db2.gz XFYXBMGHNVUWCA-UHFFFAOYSA-N -1 0 243.184 2.513 10 30 BFEERM Cc1cc(C#N)c(CC(=O)[O-])cc1C(F)(F)F ZINC000575395254 386996677 /nfs/dbraw/zinc/99/66/77/386996677.db2.gz UPIWZMPBMVLWCB-UHFFFAOYSA-N -1 0 243.184 2.513 10 30 BFEERM N#CCc1c([S-])cc(F)cc1OC(F)F ZINC000575659087 387048886 /nfs/dbraw/zinc/04/88/86/387048886.db2.gz BCIZZTSMMNJDPN-UHFFFAOYSA-N -1 0 233.214 2.782 10 30 BFEERM Cc1cc(OC(F)F)c([S-])cc1CC#N ZINC000575665747 387311200 /nfs/dbraw/zinc/31/12/00/387311200.db2.gz TZFMACZKFHZNBB-UHFFFAOYSA-N -1 0 229.251 2.951 10 30 BFEERM N#Cc1cc([O-])c(Br)cc1Cl ZINC000575676823 387359777 /nfs/dbraw/zinc/35/97/77/387359777.db2.gz VBXQOQCFRKPTIE-UHFFFAOYSA-N -1 0 232.464 2.680 10 30 BFEERM C=C(CC)c1ccc(OC)cc1C(=O)[O-] ZINC000584623502 387502521 /nfs/dbraw/zinc/50/25/21/387502521.db2.gz VDSYWNYFESEMMF-UHFFFAOYSA-N -1 0 206.241 2.817 10 30 BFEERM N#CCc1ccc(C#N)c(OC(F)F)c1[S-] ZINC000575639423 387835258 /nfs/dbraw/zinc/83/52/58/387835258.db2.gz HOQQQRWWBZNAOS-UHFFFAOYSA-N -1 0 240.234 2.514 10 30 BFEERM N#CCc1cc(OC(F)F)cc(C#N)c1[S-] ZINC000575641035 387840525 /nfs/dbraw/zinc/84/05/25/387840525.db2.gz SQLBOOZMHQSDLF-UHFFFAOYSA-N -1 0 240.234 2.514 10 30 BFEERM N#Cc1cc(Cl)cc([O-])c1Br ZINC000259698135 397989000 /nfs/dbraw/zinc/98/90/00/397989000.db2.gz GOZKPHLKJKSVDA-UHFFFAOYSA-N -1 0 232.464 2.680 10 30 BFEERM C[C@H](C#N)Oc1c(C(=O)[O-])ccc2ccccc21 ZINC000049854413 176555255 /nfs/dbraw/zinc/55/52/55/176555255.db2.gz QVACEINJAVWIOO-SECBINFHSA-N -1 0 241.246 2.829 10 30 BFEERM CC/C=C\C#CC(=O)c1ccc(/C=C/C(=O)[O-])o1 ZINC000004642622 560198834 /nfs/dbraw/zinc/19/88/34/560198834.db2.gz ZLZFXXJOALTVDA-JWAQTBJPSA-N -1 0 244.246 2.530 10 30 biogenic,in-vitro BFEERM C=C[C@H](SCc1ccc(CC)o1)C(=O)[O-] ZINC000757165734 582547056 /nfs/dbraw/zinc/54/70/56/582547056.db2.gz NOZXPHIGTOMOOI-JTQLQIEISA-N -1 0 226.297 2.714 10 30 BFEERM C#CC[C@@H](C)Nc1cc(C)ccc1C(=O)[O-] ZINC000123130331 589665280 /nfs/dbraw/zinc/66/52/80/589665280.db2.gz LNYBTBUDVUGBMF-SNVBAGLBSA-N -1 0 217.268 2.517 10 30 BFEERM C#CC[C@H](C)Nc1ccc(C)cc1C(=O)[O-] ZINC000228976548 640908559 /nfs/dbraw/zinc/90/85/59/640908559.db2.gz TXPOKYQJOMNVOL-JTQLQIEISA-N -1 0 217.268 2.517 10 30 BFEERM C#CC[C@H](C)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000228976111 640908624 /nfs/dbraw/zinc/90/86/24/640908624.db2.gz LLRGRJJHKJJSEH-QMMMGPOBSA-N -1 0 237.686 2.862 10 30 BFEERM C#CC(C)(C)Nc1ccc(C(=O)[O-])c(C)c1 ZINC000088124903 641165157 /nfs/dbraw/zinc/16/51/57/641165157.db2.gz HVMWDICNNHZKTH-UHFFFAOYSA-N -1 0 217.268 2.517 10 30 BFEERM C#C[C@H](CC)Nc1ccc(C(=O)[O-])cc1C ZINC000229995917 711840062 /nfs/dbraw/zinc/84/00/62/711840062.db2.gz UBDOKWQCJSXJAB-LLVKDONJSA-N -1 0 217.268 2.517 10 30 BFEERM C#CCCCCCS[C@H](C)CC(=O)[O-] ZINC000686686500 976116727 /nfs/dbraw/zinc/11/67/27/976116727.db2.gz YGHGKACDUVCPBZ-SNVBAGLBSA-N -1 0 214.330 2.776 10 30 BFEERM C[C@@H](CCC#N)Sc1ncccc1C(=O)[O-] ZINC000695811883 976805018 /nfs/dbraw/zinc/80/50/18/976805018.db2.gz SEYSWFNUOGQLBG-QMMMGPOBSA-N -1 0 236.296 2.564 10 30 BFEERM Cc1ccc(CS[C@H](C)C(=O)[O-])cc1C#N ZINC000701834486 977048345 /nfs/dbraw/zinc/04/83/45/977048345.db2.gz QEBVSZFOKKYUHU-SECBINFHSA-N -1 0 235.308 2.573 10 30 BFEERM CCCCCCCNc1nccc(C(=O)[O-])n1 ZINC000703750303 977187845 /nfs/dbraw/zinc/18/78/45/977187845.db2.gz SZNMQHBEANEAEW-UHFFFAOYSA-N -1 0 237.303 2.557 10 30 BFEERM C=CCCC(C)(C)CNc1ncncc1C(=O)[O-] ZINC000703959698 977211838 /nfs/dbraw/zinc/21/18/38/977211838.db2.gz QUAUROXIGOMRRA-UHFFFAOYSA-N -1 0 249.314 2.579 10 30 BFEERM C=CCSCc1cc(C(=O)[O-])cs1 ZINC000711487247 977551101 /nfs/dbraw/zinc/55/11/01/977551101.db2.gz QUOSHRLVHOMOKT-UHFFFAOYSA-N -1 0 214.311 2.866 10 30 BFEERM N#C[C@@H](C(=O)[O-])c1c(Cl)cccc1Cl ZINC000070821137 361769261 /nfs/dbraw/zinc/76/92/61/361769261.db2.gz QOGIQMAZIAOOFJ-RXMQYKEDSA-N -1 0 230.050 2.685 10 30 BFEERM Cc1ccc(/C(=N/[O-])C(F)(F)F)cc1 ZINC000021994240 178350754 /nfs/dbraw/zinc/35/07/54/178350754.db2.gz HWQOIGLJELXUJT-JYRVWZFOSA-N -1 0 203.163 2.736 10 30 in-vitro BFEERM O=CC1=C([O-])c2cc(Br)ccc2C1 ZINC000308537206 342854442 /nfs/dbraw/zinc/85/44/42/342854442.db2.gz LPMHBVBVOBOYNG-FNORWQNLSA-N -1 0 239.068 2.630 10 30 BFEERM N#Cc1cccc(C[C@H](CCCS)C(=O)[O-])c1 ZINC000013686673 343100323 /nfs/dbraw/zinc/10/03/23/343100323.db2.gz PCFBGUNMCCWACH-LBPRGKRZSA-N -1 0 249.335 2.512 10 30 in-vivo BFEERM [O-]/N=C1\c2ccccc2CC[C@@H]1Br ZINC000145503811 344285758 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243.184 2.838 10 30 BFEERM CCOC(=O)Cc1c(C#N)ccc(CC)c1[S-] ZINC000575388071 386957996 /nfs/dbraw/zinc/95/79/96/386957996.db2.gz TVDYGLPOAIMJBZ-UHFFFAOYSA-N -1 0 249.335 2.515 10 30 BFEERM Cc1cc(CC(=O)[O-])cc(C#N)c1C(F)(F)F ZINC000575394336 386991556 /nfs/dbraw/zinc/99/15/56/386991556.db2.gz DWJDGWKVMKCBQR-UHFFFAOYSA-N -1 0 243.184 2.513 10 30 BFEERM Cc1ccc(CC(=O)[O-])c(C(F)(F)F)c1C#N ZINC000575394437 386992775 /nfs/dbraw/zinc/99/27/75/386992775.db2.gz HTBRJHFTBYCNIL-UHFFFAOYSA-N -1 0 243.184 2.513 10 30 BFEERM N#CCc1cc([S-])c(F)cc1OC(F)F ZINC000575660053 387052855 /nfs/dbraw/zinc/05/28/55/387052855.db2.gz OKZIDMYBYWOFSS-UHFFFAOYSA-N -1 0 233.214 2.782 10 30 BFEERM Cc1cc([S-])c(CC#N)cc1OC(F)F ZINC000575664251 387290278 /nfs/dbraw/zinc/29/02/78/387290278.db2.gz IMZSCHRCNLTGQI-UHFFFAOYSA-N -1 0 229.251 2.951 10 30 BFEERM N#Cc1c(Cl)ccc([O-])c1Br ZINC000575676188 387357736 /nfs/dbraw/zinc/35/77/36/387357736.db2.gz QWXMCWCEBMPAIO-UHFFFAOYSA-N -1 0 232.464 2.680 10 30 BFEERM 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