smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1(c2ccc(F)cc2Cl)CC1 62606962 534576143 /nfs/dbraw/zinc/57/61/43/534576143.db2.gz MLDOQSZNSGSQMF-UHFFFAOYSA-N 0 0 195.624 3.034 40 30 AGEBRN N#Cc1ccc(Cl)cc1C1CC1 219839762 571704955 /nfs/dbraw/zinc/70/49/55/571704955.db2.gz MUJRHMMBACPNLG-UHFFFAOYSA-N 0 0 177.634 3.089 40 30 AGEBRN C=C(C)Cc1cccc(CC)c1 139783685 571972208 /nfs/dbraw/zinc/97/22/08/571972208.db2.gz CSJMEWOLDPCJPW-UHFFFAOYSA-N 0 0 160.260 3.368 40 30 AGEBRN Cc1ccc(F)cc1C1(C#N)CCC1 238496268 573725312 /nfs/dbraw/zinc/72/53/12/573725312.db2.gz OOKVEGBVSDNUCB-UHFFFAOYSA-N 0 0 189.233 3.079 40 30 AGEBRN [N-]=[N+]=Nc1cccc2ccncc12 87521333 573936474 /nfs/dbraw/zinc/93/64/74/573936474.db2.gz DVANISVYTBBBEX-UHFFFAOYSA-N 0 0 170.175 3.177 40 30 AGEBRN N#Cc1cc(C2CC2)ccc1Cl 1250032674 765445821 /nfs/dbraw/zinc/44/58/21/765445821.db2.gz XXXMLZUIDJYGTG-UHFFFAOYSA-N 0 0 177.634 3.089 40 30 AGEBRN C=CCCc1ccc(C)c(F)c1 95902361 1169128712 /nfs/dbraw/zinc/12/87/12/1169128712.db2.gz BRGJPKWJDDYBSH-UHFFFAOYSA-N 0 0 164.223 3.253 40 30 AGEBRN C=CCCc1ccc(F)c(C)c1 95902362 1169128767 /nfs/dbraw/zinc/12/87/67/1169128767.db2.gz QAXFGTADOPMJKM-UHFFFAOYSA-N 0 0 164.223 3.253 40 30 AGEBRN C=C(C)Cc1ccc(F)cc1C 95902267 1169129413 /nfs/dbraw/zinc/12/94/13/1169129413.db2.gz IYKNIPIAGWZRSU-UHFFFAOYSA-N 0 0 164.223 3.253 40 30 AGEBRN C=CCCCc1ccccc1F 95902366 1169130136 /nfs/dbraw/zinc/13/01/36/1169130136.db2.gz KRGUDYXPPJHTQS-UHFFFAOYSA-N 0 0 164.223 3.334 40 30 AGEBRN C=CCCc1cc(F)ccc1C 95902363 1169130228 /nfs/dbraw/zinc/13/02/28/1169130228.db2.gz RLEGTSVMQADKHD-UHFFFAOYSA-N 0 0 164.223 3.253 40 30 AGEBRN N#CC1(c2ccc3ccccc3c2)CC1 101981334 1169136818 /nfs/dbraw/zinc/13/68/18/1169136818.db2.gz VFVKQIXJEARXQP-UHFFFAOYSA-N 0 0 193.249 3.395 40 30 AGEBRN CC(C)[C@H]1CCC2=CC(=O)CC[C@H]2C1 104518146 1169140158 /nfs/dbraw/zinc/14/01/58/1169140158.db2.gz XQKOWLJBFQBFMO-QWRGUYRKSA-N 0 0 192.302 3.348 40 30 in-vitro AGEBRN C=CC1CCC(OC(F)(F)F)CC1 205287495 1169318042 /nfs/dbraw/zinc/31/80/42/1169318042.db2.gz OUMLJUJKPONIPQ-UHFFFAOYSA-N 0 0 194.196 3.268 40 30 AGEBRN C=CCCc1cc(F)c(F)c(F)c1 404509317 1169683017 /nfs/dbraw/zinc/68/30/17/1169683017.db2.gz OYRWKDFWOLMMFQ-UHFFFAOYSA-N 0 0 186.176 3.223 40 30 AGEBRN C=C(C)Cc1cc(F)ccc1F 606250644 1169690540 /nfs/dbraw/zinc/69/05/40/1169690540.db2.gz MPIJTDAXISFUQY-UHFFFAOYSA-N 0 0 168.186 3.083 40 30 AGEBRN C=C(Cl)Cc1c(F)cccc1F 606261646 1169692300 /nfs/dbraw/zinc/69/23/00/1169692300.db2.gz JZNFDFMQYBFRSR-UHFFFAOYSA-N 0 0 188.604 3.260 40 30 AGEBRN C=C(Cl)Cc1cc(F)ccc1F 606261495 1169692412 /nfs/dbraw/zinc/69/24/12/1169692412.db2.gz ARAUPOZPSAHKOG-UHFFFAOYSA-N 0 0 188.604 3.260 40 30 AGEBRN N#Cc1ccc(C2CC2)cc1Cl 1585335098 1170765702 /nfs/dbraw/zinc/76/57/02/1170765702.db2.gz SSIJFCUIPSSEAO-UHFFFAOYSA-N 0 0 177.634 3.089 40 30 AGEBRN Cc1ccc2cccc(N=[N+]=[N-])c2n1 61875242 572460325 /nfs/dbraw/zinc/46/03/25/572460325.db2.gz MSYQZEKZQYTNIU-UHFFFAOYSA-N 0 0 184.202 3.485 40 30 AGEBRN C=C(Cl)CCc1ccccc1 163281612 572526170 /nfs/dbraw/zinc/52/61/70/572526170.db2.gz PZJZGXKWTBASIQ-UHFFFAOYSA-N 0 0 166.651 3.372 40 30 AGEBRN CCC(F)(F)C(F)(F)C(F)(F)F 88241143 573107969 /nfs/dbraw/zinc/10/79/69/573107969.db2.gz YLXMZWSVIPOWNY-UHFFFAOYSA-N 0 0 198.081 3.229 40 30 AGEBRN N#CC1(c2ccc(F)c(Cl)c2)CC1 106872683 573319591 /nfs/dbraw/zinc/31/95/91/573319591.db2.gz TWDHMOVHMUTPSU-UHFFFAOYSA-N 0 0 195.624 3.034 40 30 AGEBRN N#Cc1cc(Cl)cc(C2CC2)c1 238534103 573839266 /nfs/dbraw/zinc/83/92/66/573839266.db2.gz NFDHJFJAGGORFA-UHFFFAOYSA-N 0 0 177.634 3.089 40 30 AGEBRN C=C(C)CCC[C@@H](C)CCOC(C)=O 1724776 574411474 /nfs/dbraw/zinc/41/14/74/574411474.db2.gz WNXJCQNXNOOMDJ-LLVKDONJSA-N 0 0 198.306 3.322 40 30 endogenous,in-man AGEBRN C=C(C)CCC[C@H](C)CCOC(C)=O 1724775 574411494 /nfs/dbraw/zinc/41/14/94/574411494.db2.gz WNXJCQNXNOOMDJ-NSHDSACASA-N 0 0 198.306 3.322 40 30 endogenous,in-man AGEBRN CC1=CC[C@H](C(C)(C)S)CC1 14588869 574413530 /nfs/dbraw/zinc/41/35/30/574413530.db2.gz ZQPCOAKGRYBBMR-VIFPVBQESA-N 0 0 170.321 3.441 40 30 endogenous,in-man AGEBRN CC1=CC[C@@H](C(C)(C)S)CC1 14588868 574413531 /nfs/dbraw/zinc/41/35/31/574413531.db2.gz ZQPCOAKGRYBBMR-SECBINFHSA-N 0 0 170.321 3.441 40 30 endogenous,in-man AGEBRN N#CC1(c2cccc3ccccc23)CC1 38891188 1188767544 /nfs/dbraw/zinc/76/75/44/1188767544.db2.gz KZFLDUJYFFFLRT-UHFFFAOYSA-N 0 0 193.249 3.395 40 30 AGEBRN Cc1ccccc1/N=C\c1cccn1C 409101430 133441820 /nfs/dbraw/zinc/44/18/20/133441820.db2.gz BSTOOIQQMRIQNS-UVTDQMKNSA-N 0 0 198.269 3.084 40 30 AGEBRN Cc1cccc(/N=C\c2cccn2C)c1 409095181 133441824 /nfs/dbraw/zinc/44/18/24/133441824.db2.gz HIBYDAFMJMIYMZ-UVTDQMKNSA-N 0 0 198.269 3.084 40 30 AGEBRN Oc1cccc(/C=N\c2ccccc2)c1 409212577 133441921 /nfs/dbraw/zinc/44/19/21/133441921.db2.gz QTLFYSBCTXDWKE-UVTDQMKNSA-N 0 0 197.237 3.143 40 30 AGEBRN N#C[C@H]1CC[C@@H]2CCCC[C@@]2(C#N)C1 4829653 136407446 /nfs/dbraw/zinc/40/74/46/136407446.db2.gz VAMLGOAXGIIFTL-SRVKXCTJSA-N 0 0 188.274 3.010 40 30 AGEBRN N#CC1(c2ccc(F)cc2)CCCC1 155776 342928918 /nfs/dbraw/zinc/92/89/18/342928918.db2.gz MAGOCEYAQAZRNE-UHFFFAOYSA-N 0 0 189.233 3.161 40 30 AGEBRN CC12C[C@@H]3C[C@H](C1)CC(C#N)(C3)C2 1507082 342946166 /nfs/dbraw/zinc/94/61/66/342946166.db2.gz JIQCJFNAOPDTGH-ZYANWLCNSA-N 0 0 175.275 3.116 40 30 AGEBRN CCCCCCCC[C@H]1C=CC(=O)O1 1554796 342947058 /nfs/dbraw/zinc/94/70/58/342947058.db2.gz BWXCHUAWFSHXMU-NSHDSACASA-N 0 0 196.290 3.219 40 30 AGEBRN Cc1ccc(C2=CC(=O)CCC2)cc1 1679140 342957593 /nfs/dbraw/zinc/95/75/93/342957593.db2.gz RBOQSOBLPPMHSJ-UHFFFAOYSA-N 0 0 186.254 3.131 40 30 AGEBRN CC(C)SC#Cc1ccccc1 1698539 342959947 /nfs/dbraw/zinc/95/99/47/342959947.db2.gz KIOAMNASOMVPPZ-UHFFFAOYSA-N 0 0 176.284 3.137 40 30 AGEBRN CCCCCC[C@@H](C=O)CC 2164701 342970386 /nfs/dbraw/zinc/97/03/86/342970386.db2.gz NCDNISXCQQAHDU-JTQLQIEISA-N 0 0 156.269 3.182 40 30 AGEBRN CCCCCC/C=C/CCOC(C)=O 2021937 342967289 /nfs/dbraw/zinc/96/72/89/342967289.db2.gz HYSSAOQHKOCKIC-CMDGGOBGSA-N 0 0 198.306 3.466 40 30 AGEBRN CCCCC#Cc1ccc(C#N)cc1 2565006 342977159 /nfs/dbraw/zinc/97/71/59/342977159.db2.gz BUHLQBAAYDTBOA-UHFFFAOYSA-N 0 0 183.254 3.100 40 30 AGEBRN CC1(C)[C@H]2CC[C@](C)(S)[C@@H]1C2 4775613 342995452 /nfs/dbraw/zinc/99/54/52/342995452.db2.gz ZPUCQOXKFCVYGL-XKSSXDPKSA-N 0 0 170.321 3.131 40 30 endogenous,in-man AGEBRN C=C/C(C)=C\C[C@@H](OC(C)=O)C(=C)C 5158316 342999168 /nfs/dbraw/zinc/99/91/68/342999168.db2.gz ROSNLJMZUQKTFF-MQGYJPLLSA-N 0 0 194.274 3.017 40 30 AGEBRN CC[C@H](C#N)C1=CCCCC1 5599207 343005535 /nfs/dbraw/zinc/00/55/35/343005535.db2.gz ZYWZNAXVKGZNCQ-SECBINFHSA-N 0 0 149.237 3.037 40 30 AGEBRN CC1(C)[C@@H]2CC/C(=N\O)[C@@]1(C)CC2 13405717 343034762 /nfs/dbraw/zinc/03/47/62/343034762.db2.gz JOQZFTCJRGOUEB-OICQHFNNSA-N 0 0 181.279 3.053 40 30 AGEBRN CC[C@H](C)C(=O)/C=C\c1ccccc1 17119966 343046077 /nfs/dbraw/zinc/04/60/77/343046077.db2.gz WFGOLZASNPMUPD-JUDLJHIGSA-N 0 0 188.270 3.315 40 30 AGEBRN CC(C)c1ccc(CCS)cc1 58519731 343340349 /nfs/dbraw/zinc/34/03/49/343340349.db2.gz MJYVKOGBOBKBIB-UHFFFAOYSA-N 0 0 180.316 3.282 40 30 AGEBRN Cc1cccc2c(C#N)cccc12 71256665 343551998 /nfs/dbraw/zinc/55/19/98/343551998.db2.gz KDQNAHYGYCEITL-UHFFFAOYSA-N 0 0 167.211 3.020 40 30 AGEBRN Cc1cccc2cccc(C#N)c12 71256770 343552020 /nfs/dbraw/zinc/55/20/20/343552020.db2.gz MSTPQZSADAQZNG-UHFFFAOYSA-N 0 0 167.211 3.020 40 30 AGEBRN CC(C)c1cc(C(C)C)c(C#N)cn1 74276956 343571694 /nfs/dbraw/zinc/57/16/94/343571694.db2.gz BUZRQTRNVPQWMI-UHFFFAOYSA-N 0 0 188.274 3.200 40 30 AGEBRN CCCCCC/C=C(\C)[C@H](C)O 95612018 343684389 /nfs/dbraw/zinc/68/43/89/343684389.db2.gz VJWXMKKAAJMJHG-USKTWTLRSA-N 0 0 170.296 3.284 40 30 AGEBRN CCCCCCC/C=C\COC(C)=O 100296916 343715198 /nfs/dbraw/zinc/71/51/98/343715198.db2.gz LUMRROIRFJRWNX-KTKRTIGZSA-N 0 0 198.306 3.466 40 30 AGEBRN CCCCCCC/C=C\C(=O)OC 111337033 343754196 /nfs/dbraw/zinc/75/41/96/343754196.db2.gz VVBWOSGRZNCEBX-KTKRTIGZSA-N 0 0 184.279 3.076 40 30 AGEBRN C#CCCC#CCCCCC=C 68569611 166013436 /nfs/dbraw/zinc/01/34/36/166013436.db2.gz TUDHHSWSABSIQS-UHFFFAOYSA-N 0 0 160.260 3.150 40 30 AGEBRN C#CC1(c2ccc(Cl)cc2)CCC1 228974540 166015256 /nfs/dbraw/zinc/01/52/56/166015256.db2.gz HYJZYFRIKBSIKR-UHFFFAOYSA-N 0 0 190.673 3.395 40 30 AGEBRN C#CCCCCC#CCCCCC#C 91356259 166015967 /nfs/dbraw/zinc/01/59/67/166015967.db2.gz ZJHGXKCKUOFPDS-UHFFFAOYSA-N 0 0 186.298 3.377 40 30 AGEBRN C#CCCCC[C@@H](C)CC 95890284 166016024 /nfs/dbraw/zinc/01/60/24/166016024.db2.gz ILTCNNWNFZMWTJ-JTQLQIEISA-N 0 0 138.254 3.226 40 30 AGEBRN C#CCCCC1CCCCC1 2507864 166016121 /nfs/dbraw/zinc/01/61/21/166016121.db2.gz RZBWOCFHDCCGNK-UHFFFAOYSA-N 0 0 150.265 3.370 40 30 AGEBRN C#CCCCCCCCCC#C 2528346 166016150 /nfs/dbraw/zinc/01/61/50/166016150.db2.gz DVVJEEGECYXPEC-UHFFFAOYSA-N 0 0 162.276 3.374 40 30 AGEBRN C#CCCCC[C@H](C)CC 2564169 166016593 /nfs/dbraw/zinc/01/65/93/166016593.db2.gz ILTCNNWNFZMWTJ-SNVBAGLBSA-N 0 0 138.254 3.226 40 30 AGEBRN C#CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5811450 166035923 /nfs/dbraw/zinc/03/59/23/166035923.db2.gz NRLFRRAJGJAALW-IJLUTSLNSA-N 0 0 180.291 3.055 40 30 AGEBRN C#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C 6175670 166036013 /nfs/dbraw/zinc/03/60/13/166036013.db2.gz NRLFRRAJGJAALW-GRYCIOLGSA-N 0 0 180.291 3.055 40 30 AGEBRN C#CO[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 6199869 166036024 /nfs/dbraw/zinc/03/60/24/166036024.db2.gz NRLFRRAJGJAALW-SDDRHHMPSA-N 0 0 180.291 3.055 40 30 AGEBRN C#CO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 6199866 166036030 /nfs/dbraw/zinc/03/60/30/166036030.db2.gz NRLFRRAJGJAALW-QJPTWQEYSA-N 0 0 180.291 3.055 40 30 AGEBRN C#Cc1ccc(-c2ccc(O)cc2)cc1 98181083 166040745 /nfs/dbraw/zinc/04/07/45/166040745.db2.gz DILPQBKOIIKSOX-UHFFFAOYSA-N 0 0 194.233 3.041 40 30 AGEBRN C#Cc1ccc(-c2ccccc2F)cc1 1482070 166041726 /nfs/dbraw/zinc/04/17/26/166041726.db2.gz YETULFFXNIHQLK-UHFFFAOYSA-N 0 0 196.224 3.474 40 30 in-man AGEBRN C#Cc1cccc(NCC(C)(C)C)c1 41051064 166042674 /nfs/dbraw/zinc/04/26/74/166042674.db2.gz DCXFEJGVJLOPMZ-UHFFFAOYSA-N 0 0 187.286 3.126 40 30 AGEBRN C(#Cc1ccsc1)c1ccccc1 15771733 166044496 /nfs/dbraw/zinc/04/44/96/166044496.db2.gz CVWNFWSBDGLRPO-UHFFFAOYSA-N 0 0 184.263 3.148 40 30 AGEBRN C(\Oc1ccc2ccccc2c1)=C1\CO1 26893509 166045858 /nfs/dbraw/zinc/04/58/58/166045858.db2.gz QJMZZDJSSQEXTP-MDWZMJQESA-N 0 0 198.221 3.090 40 30 AGEBRN C(=N\c1ccccc1)\c1ccccc1 18142915 166046952 /nfs/dbraw/zinc/04/69/52/166046952.db2.gz UVEWQKMPXAHFST-KAMYIIQDSA-N 0 0 181.238 3.437 40 30 AGEBRN C(=N/c1ccccc1)\c1ccco1 48216 166047586 /nfs/dbraw/zinc/04/75/86/166047586.db2.gz PCDRATAUXKUHBS-FMIVXFBMSA-N 0 0 171.199 3.030 40 30 AGEBRN C/C(=N/N(C)c1ccccc1)C(C)C 4974304 166051947 /nfs/dbraw/zinc/05/19/47/166051947.db2.gz JPPLNRDZCDKWFQ-QBFSEMIESA-N 0 0 190.290 3.155 40 30 AGEBRN CC(C)C(C)N=Nc1ccccc1 16980184 166051986 /nfs/dbraw/zinc/05/19/86/166051986.db2.gz FMMTYPMNEMQQSY-BENRWUELSA-N 0 0 176.263 3.130 40 30 AGEBRN C/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C 4701451 166053132 /nfs/dbraw/zinc/05/31/32/166053132.db2.gz NUWFQLFOAKRPIR-ZGDLBVRFSA-N 0 0 195.306 3.299 40 30 AGEBRN C/C(=N\N(C)c1ccccc1)C(C)C 5452571 166053549 /nfs/dbraw/zinc/05/35/49/166053549.db2.gz JPPLNRDZCDKWFQ-ACCUITESSA-N 0 0 190.290 3.155 40 30 AGEBRN C/C(=N/O)c1ccc2ccccc2c1 100059141 166054239 /nfs/dbraw/zinc/05/42/39/166054239.db2.gz YRZUZUFUJBIBSV-LCYFTJDESA-N 0 0 185.226 3.038 40 30 AGEBRN C/C(=N\O)[C@H]1C[C@@]2(C)CC[C@@H]1C2(C)C 4701452 166054446 /nfs/dbraw/zinc/05/44/46/166054446.db2.gz NUWFQLFOAKRPIR-DEJDJMPYSA-N 0 0 195.306 3.299 40 30 AGEBRN C/C(=N/c1cccnc1)c1ccccc1 104119015 166054905 /nfs/dbraw/zinc/05/49/05/166054905.db2.gz YWCXENPFYSBPED-PTNGSMBKSA-N 0 0 196.253 3.222 40 30 AGEBRN C/C(=N\c1cccnc1)c1ccccc1 12410416 166055564 /nfs/dbraw/zinc/05/55/64/166055564.db2.gz YWCXENPFYSBPED-RVDMUPIBSA-N 0 0 196.253 3.222 40 30 AGEBRN C/C=C(/CC)C(C#N)(C#N)CCC 16929842 166059194 /nfs/dbraw/zinc/05/91/94/166059194.db2.gz HJAPZIWDSPJCCM-YHYXMXQVSA-N 0 0 176.263 3.176 40 30 AGEBRN C/C=C(\CC)C(C#N)(C#N)CCC 1716781 166059269 /nfs/dbraw/zinc/05/92/69/166059269.db2.gz 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43505161 166208349 /nfs/dbraw/zinc/20/83/49/166208349.db2.gz ZYAVFJDJSGJWTB-UHFFFAOYSA-N 0 0 176.259 3.204 40 30 AGEBRN C=CCc1cccc(SC)c1 43505156 166208373 /nfs/dbraw/zinc/20/83/73/166208373.db2.gz CKVHJZGENOBGCG-UHFFFAOYSA-N 0 0 164.273 3.137 40 30 AGEBRN C=CCc1ccc(OCCC)c(F)c1 95730450 166208454 /nfs/dbraw/zinc/20/84/54/166208454.db2.gz UFEHEGMHBIQLQI-UHFFFAOYSA-N 0 0 194.249 3.343 40 30 AGEBRN C=CCc1ccccc1OCCC 34142057 166208571 /nfs/dbraw/zinc/20/85/71/166208571.db2.gz ZDCZHCBHMIXNCD-UHFFFAOYSA-N 0 0 176.259 3.204 40 30 AGEBRN C=C[C@@H](CCCCC)OC(=O)CC 21999713 166212790 /nfs/dbraw/zinc/21/27/90/166212790.db2.gz JXIWFCAUMLSOOO-JTQLQIEISA-N 0 0 184.279 3.075 40 30 AGEBRN C=C[C@@H](C)c1c(C)cc(C)cc1O 17014300 166212845 /nfs/dbraw/zinc/21/28/45/166212845.db2.gz YETQHQAASMKVTM-SECBINFHSA-N 0 0 176.259 3.299 40 30 AGEBRN C=C[C@@H](C)Cc1ccccc1 2563345 166212956 /nfs/dbraw/zinc/21/29/56/166212956.db2.gz SNPJDWADMNXVRG-SNVBAGLBSA-N 0 0 146.233 3.051 40 30 AGEBRN C=C[C@@H](CC)c1ccccc1 2035807 166213092 /nfs/dbraw/zinc/21/30/92/166213092.db2.gz HAGOWDKLLDRZAS-JTQLQIEISA-N 0 0 146.233 3.366 40 30 AGEBRN C=C[C@@H](CCCCCC)OC(C)=O 5820551 166213198 /nfs/dbraw/zinc/21/31/98/166213198.db2.gz PUWRLDPHAKKTKR-NSHDSACASA-N 0 0 184.279 3.075 40 30 endogenous,in-man AGEBRN C=C[C@H](C)Cc1ccccc1 1712242 166217286 /nfs/dbraw/zinc/21/72/86/166217286.db2.gz SNPJDWADMNXVRG-JTQLQIEISA-N 0 0 146.233 3.051 40 30 AGEBRN C=C[C@H](CCCCC)OC(=O)CC 21999717 166219699 /nfs/dbraw/zinc/21/96/99/166219699.db2.gz JXIWFCAUMLSOOO-SNVBAGLBSA-N 0 0 184.279 3.075 40 30 AGEBRN C=C[C@H](CC)c1ccccc1 2035799 166219935 /nfs/dbraw/zinc/21/99/35/166219935.db2.gz HAGOWDKLLDRZAS-SNVBAGLBSA-N 0 0 146.233 3.366 40 30 AGEBRN C=C[C@H](CCCCCC)OC(C)=O 5820434 166219940 /nfs/dbraw/zinc/21/99/40/166219940.db2.gz PUWRLDPHAKKTKR-LLVKDONJSA-N 0 0 184.279 3.075 40 30 endogenous,in-man AGEBRN C=C[C@H](C)c1c(C)cc(C)cc1O 1615702 166220055 /nfs/dbraw/zinc/22/00/55/166220055.db2.gz YETQHQAASMKVTM-VIFPVBQESA-N 0 0 176.259 3.299 40 30 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196.253 3.036 40 30 AGEBRN CC(C)(C#N)Cc1ccc(Cl)cc1 49804136 166341249 /nfs/dbraw/zinc/34/12/49/166341249.db2.gz BRUVVKMNMOYTOB-UHFFFAOYSA-N 0 0 193.677 3.432 40 30 AGEBRN CC(C)(C)/[NH+]=C\C[Si](C)(C)C 299888311 166343816 /nfs/dbraw/zinc/34/38/16/166343816.db2.gz FBKXKUUGFCDLGG-YFHOEESVSA-N 0 0 171.360 3.194 40 30 AGEBRN CC(C)(C)C/C(=N/O)c1ccccc1 4951438 166349447 /nfs/dbraw/zinc/34/94/47/166349447.db2.gz SAXOGJWJNOURPR-QBFSEMIESA-N 0 0 191.274 3.301 40 30 AGEBRN CC(C)(C)c1ccc(CCS)cc1 57489558 166384659 /nfs/dbraw/zinc/38/46/59/166384659.db2.gz MVVJTGRNASDBPK-UHFFFAOYSA-N 0 0 194.343 3.456 40 30 AGEBRN CC(C)(C)c1cccc(CCS)c1 95729291 166386747 /nfs/dbraw/zinc/38/67/47/166386747.db2.gz QFJSZYJWZYNKPE-UHFFFAOYSA-N 0 0 194.343 3.456 40 30 AGEBRN CC(C)(CC#N)Sc1ccccc1 1712085 166391034 /nfs/dbraw/zinc/39/10/34/166391034.db2.gz MXQOBIBAZABEIU-UHFFFAOYSA-N 0 0 191.299 3.471 40 30 AGEBRN CC(C)=CCC[C@@H](C)CC#N 2149477 166414414 /nfs/dbraw/zinc/41/44/14/166414414.db2.gz 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/nfs/dbraw/zinc/84/63/47/166846347.db2.gz ZEUUFOPEEQSBDA-UHFFFAOYSA-N 0 0 168.356 3.448 40 30 AGEBRN CCCCC/C=C1\CCCC1=O 2166786 166847245 /nfs/dbraw/zinc/84/72/45/166847245.db2.gz WZPGQHVPSKTELT-JXMROGBWSA-N 0 0 166.264 3.246 40 30 AGEBRN CCCCCC1(C=O)CC(C)C1 96509205 166848109 /nfs/dbraw/zinc/84/81/09/166848109.db2.gz UWSOHTJQYLUBIA-UHFFFAOYSA-N 0 0 168.280 3.182 40 30 AGEBRN CCCCCC/C=C\C(C)=O 95618131 166848183 /nfs/dbraw/zinc/84/81/83/166848183.db2.gz JRPDANVNRUIUAB-HJWRWDBZSA-N 0 0 154.253 3.102 40 30 endogenous,in-man AGEBRN CCCCCCC/C=C/C(=O)OC 2243021 166849514 /nfs/dbraw/zinc/84/95/14/166849514.db2.gz VVBWOSGRZNCEBX-MDZDMXLPSA-N 0 0 184.279 3.076 40 30 endogenous,in-man AGEBRN CCCCCCC/C=C/COC(C)=O 2384567 166849643 /nfs/dbraw/zinc/84/96/43/166849643.db2.gz LUMRROIRFJRWNX-MDZDMXLPSA-N 0 0 198.306 3.466 40 30 AGEBRN CCCCCCCCOCC 86022673 166850175 /nfs/dbraw/zinc/85/01/75/166850175.db2.gz WJVJBXHEMGVIMM-UHFFFAOYSA-N 0 0 158.285 3.383 40 30 AGEBRN CCCCCOc1ccccc1C#N 19805114 166869222 /nfs/dbraw/zinc/86/92/22/166869222.db2.gz RSVKAFLJJGCUTP-UHFFFAOYSA-N 0 0 189.258 3.127 40 30 AGEBRN CCCCC[C@@H]1CC(=O)C=C(C)C1 38292792 166873011 /nfs/dbraw/zinc/87/30/11/166873011.db2.gz BMUDGWMQAIVVST-NSHDSACASA-N 0 0 180.291 3.492 40 30 AGEBRN CCCCC[C@H](C#N)CCC(C)=O 2036696 166873026 /nfs/dbraw/zinc/87/30/26/166873026.db2.gz GAWPQAMCBGNIAM-NSHDSACASA-N 0 0 181.279 3.076 40 30 AGEBRN CCCCC[C@H](C=O)CCC 33606603 166876829 /nfs/dbraw/zinc/87/68/29/166876829.db2.gz FEFNFOUJRMDJFO-SNVBAGLBSA-N 0 0 156.269 3.182 40 30 in-vitro AGEBRN CCCCCc1ccc(/C=N\O)cc1 100164915 166878228 /nfs/dbraw/zinc/87/82/28/166878228.db2.gz RWRBIFAHYUXCHC-RAXLEYEMSA-N 0 0 191.274 3.227 40 30 AGEBRN CCCCn1c(C#N)ccc1CCC 226025934 166931714 /nfs/dbraw/zinc/93/17/14/166931714.db2.gz XFQBVEWZXTVWEN-UHFFFAOYSA-N 0 0 190.290 3.112 40 30 AGEBRN CCC[C@@H](C#N)C(CC)CC 1715202 167025709 /nfs/dbraw/zinc/02/57/09/167025709.db2.gz CZBBCRLHRCCMCQ-JTQLQIEISA-N 0 0 153.269 3.362 40 30 AGEBRN CCC[C@@H](C#N)c1ccc(OC)cc1 159730 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