smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(C)(C)c1ccc(CC#N)cc1 2163479 535367218 /nfs/dbraw/zinc/36/72/18/535367218.db2.gz YDBYYRNJQCDFNM-UHFFFAOYSA-N 0 0 187.286 3.440 50 30 AGEARN CCC[C@@H]1CCC(=O)/C(=C\OCC)C1 82556858 537883532 /nfs/dbraw/zinc/88/35/32/537883532.db2.gz TWROORKVRATPPY-QLWWJYNRSA-N 0 0 196.290 3.076 50 30 AGEARN CCC[C@H]1CCC(=O)/C(=C\OCC)C1 82556860 537886978 /nfs/dbraw/zinc/88/69/78/537886978.db2.gz TWROORKVRATPPY-RGAIUGGKSA-N 0 0 196.290 3.076 50 30 AGEARN C=C(C)c1ccnc(C(F)F)c1 725273492 537937173 /nfs/dbraw/zinc/93/71/73/537937173.db2.gz GYMWVIRISXQRPE-UHFFFAOYSA-N 0 0 169.174 3.052 50 30 AGEARN N#CC1(C(F)(F)F)CCCCC1 260414317 538293253 /nfs/dbraw/zinc/29/32/53/538293253.db2.gz LOUOXCHQAHNKPN-UHFFFAOYSA-N 0 0 177.169 3.023 50 30 AGEARN N#Cc1sccc1-c1ccccc1 142390430 541305382 /nfs/dbraw/zinc/30/53/82/541305382.db2.gz WAFIGHFWTQDQKG-UHFFFAOYSA-N 0 0 185.251 3.287 50 30 AGEARN CC[C@H](S)c1ccccc1F 96378882 573613445 /nfs/dbraw/zinc/61/34/45/573613445.db2.gz SJXZYXKHTOGJHN-VIFPVBQESA-N 0 0 170.252 3.207 50 30 AGEARN S[C@@H]1CCc2cc(Cl)ccc21 96373506 573614572 /nfs/dbraw/zinc/61/45/72/573614572.db2.gz PKLUFRBVSDDDOG-SECBINFHSA-N 0 0 184.691 3.257 50 30 AGEARN S[C@H]1CCc2cc(Cl)ccc21 96373505 573614579 /nfs/dbraw/zinc/61/45/79/573614579.db2.gz PKLUFRBVSDDDOG-VIFPVBQESA-N 0 0 184.691 3.257 50 30 AGEARN CC[C@@H](S)c1ccccc1F 96378883 573614181 /nfs/dbraw/zinc/61/41/81/573614181.db2.gz SJXZYXKHTOGJHN-SECBINFHSA-N 0 0 170.252 3.207 50 30 AGEARN Cc1cccc(C)c1OCCCS 22780381 673950743 /nfs/dbraw/zinc/95/07/43/673950743.db2.gz PTGRKFLTUUHVOU-UHFFFAOYSA-N 0 0 196.315 3.002 50 30 AGEARN CCc1ccc(/C=C/C(C)=N/O)s1 8556891 673951129 /nfs/dbraw/zinc/95/11/29/673951129.db2.gz JDMBJIQAMIMXBQ-OCJIRGAFSA-N 0 0 195.287 3.174 50 30 AGEARN CC[C@@H](C#N)c1cccc(Cl)c1 84335190 673963279 /nfs/dbraw/zinc/96/32/79/673963279.db2.gz YOBGVHRGAPSWLG-QMMMGPOBSA-N 0 0 179.650 3.357 50 30 AGEARN Cc1sc2ccccc2c1/C=N/O 307050105 1169499308 /nfs/dbraw/zinc/49/93/08/1169499308.db2.gz LIVDDLKMWFZTJY-IZZDOVSWSA-N 0 0 191.255 3.018 50 30 AGEARN O=C[C@@H](c1ccccc1)C1CCCC1 38229872 571836930 /nfs/dbraw/zinc/83/69/30/571836930.db2.gz MVTLVNSMHICGCS-ZDUSSCGKSA-N 0 0 188.270 3.159 50 30 AGEARN O=C[C@H](c1ccccc1)C1CCCC1 38229870 571837573 /nfs/dbraw/zinc/83/75/73/571837573.db2.gz MVTLVNSMHICGCS-CYBMUJFWSA-N 0 0 188.270 3.159 50 30 AGEARN CC1=C2C(=O)CC(C)(C)[C@@H]2CCC1 39236797 571912064 /nfs/dbraw/zinc/91/20/64/571912064.db2.gz IAIOVJZMTNUWOY-SECBINFHSA-N 0 0 178.275 3.102 50 30 AGEARN CC1(C)CC(=O)C2=C1CCCCC2 39236796 571912410 /nfs/dbraw/zinc/91/24/10/571912410.db2.gz HVZOQCAIHVYTHH-UHFFFAOYSA-N 0 0 178.275 3.246 50 30 AGEARN CC1=C2C(=O)CC(C)(C)[C@H]2CCC1 39236798 571912806 /nfs/dbraw/zinc/91/28/06/571912806.db2.gz IAIOVJZMTNUWOY-VIFPVBQESA-N 0 0 178.275 3.102 50 30 AGEARN C[C@H](S)c1cc2ccccc2o1 20476618 572220869 /nfs/dbraw/zinc/22/08/69/572220869.db2.gz LAXVHYRTEAJBNA-ZETCQYMHSA-N 0 0 178.256 3.424 50 30 AGEARN CC(C)Oc1ccc([C@@H](C)S)cc1 20476625 572220956 /nfs/dbraw/zinc/22/09/56/572220956.db2.gz KVNQUEBLFVWJAH-SECBINFHSA-N 0 0 196.315 3.465 50 30 AGEARN CC[C@H](S)c1ccc(OC)cc1 20476630 572221058 /nfs/dbraw/zinc/22/10/58/572221058.db2.gz WTFMVZDFEONCPT-JTQLQIEISA-N 0 0 182.288 3.076 50 30 AGEARN CCOc1ccc([C@H](C)S)cc1 20476661 572221169 /nfs/dbraw/zinc/22/11/69/572221169.db2.gz PPYQOOYZGLSIOE-QMMMGPOBSA-N 0 0 182.288 3.076 50 30 AGEARN CCOc1ccc([C@@H](C)S)cc1 20476660 572221858 /nfs/dbraw/zinc/22/18/58/572221858.db2.gz PPYQOOYZGLSIOE-MRVPVSSYSA-N 0 0 182.288 3.076 50 30 AGEARN C[C@@H]1C[C@@H](S)CC(C)(C)C1 20476601 572222000 /nfs/dbraw/zinc/22/20/00/572222000.db2.gz LCDWLNISHUZXRB-HTQZYQBOSA-N 0 0 158.310 3.131 50 30 AGEARN C[C@@H]1C[C@H](S)CC(C)(C)C1 20476603 572222091 /nfs/dbraw/zinc/22/20/91/572222091.db2.gz LCDWLNISHUZXRB-SFYZADRCSA-N 0 0 158.310 3.131 50 30 AGEARN C[C@H]1C[C@@H](S)CC(C)(C)C1 20476602 572222267 /nfs/dbraw/zinc/22/22/67/572222267.db2.gz LCDWLNISHUZXRB-JGVFFNPUSA-N 0 0 158.310 3.131 50 30 AGEARN S[C@@H](c1ccccc1)c1ccco1 20476556 572222900 /nfs/dbraw/zinc/22/29/00/572222900.db2.gz UOJJGFIEXDWYEY-NSHDSACASA-N 0 0 190.267 3.299 50 30 AGEARN CCOc1ccccc1[C@@H](C)S 20476655 572223040 /nfs/dbraw/zinc/22/30/40/572223040.db2.gz CNFPFJMPZMJMEN-MRVPVSSYSA-N 0 0 182.288 3.076 50 30 AGEARN C[C@H]1C[C@H](S)CC(C)(C)C1 20476604 572223351 /nfs/dbraw/zinc/22/33/51/572223351.db2.gz LCDWLNISHUZXRB-YUMQZZPRSA-N 0 0 158.310 3.131 50 30 AGEARN CC(C)Oc1ccc([C@H](C)S)cc1 20476626 572223423 /nfs/dbraw/zinc/22/34/23/572223423.db2.gz KVNQUEBLFVWJAH-VIFPVBQESA-N 0 0 196.315 3.465 50 30 AGEARN CCOc1ccccc1[C@H](C)S 20476657 572223525 /nfs/dbraw/zinc/22/35/25/572223525.db2.gz CNFPFJMPZMJMEN-QMMMGPOBSA-N 0 0 182.288 3.076 50 30 AGEARN Cc1cccc(C2(C=O)CCCC2)c1 58520721 572952249 /nfs/dbraw/zinc/95/22/49/572952249.db2.gz TWHBCDHVNKPUDJ-UHFFFAOYSA-N 0 0 188.270 3.006 50 30 AGEARN CC(C)(C)Cc1ccc(CC#N)cc1 258207359 572997003 /nfs/dbraw/zinc/99/70/03/572997003.db2.gz YXLVEBASJJUCTR-UHFFFAOYSA-N 0 0 187.286 3.341 50 30 AGEARN N#Cc1sccc1-c1cccs1 259400418 573266436 /nfs/dbraw/zinc/26/64/36/573266436.db2.gz JQNJIACKQBKSBK-UHFFFAOYSA-N 0 0 191.280 3.348 50 30 AGEARN CC(C)/N=C(\Cl)c1cccs1 100751682 573463581 /nfs/dbraw/zinc/46/35/81/573463581.db2.gz XHZPNTWNMFCOPV-NTMALXAHSA-N 0 0 187.695 3.142 50 30 in-vitro AGEARN Cc1cc(C#N)cc(Cl)c1Cl 263622832 573666004 /nfs/dbraw/zinc/66/60/04/573666004.db2.gz BHKHLQGRTQNPLY-UHFFFAOYSA-N 0 0 186.041 3.174 50 30 AGEARN O=C[C@@H]1CCC[C@@H](c2ccccc2)C1 143334127 573749629 /nfs/dbraw/zinc/74/96/29/573749629.db2.gz MTCVTKTXZNKYAE-DGCLKSJQSA-N 0 0 188.270 3.159 50 30 AGEARN O=C[C@@H]1CCC[C@H](c2ccccc2)C1 143334291 573752560 /nfs/dbraw/zinc/75/25/60/573752560.db2.gz MTCVTKTXZNKYAE-YPMHNXCESA-N 0 0 188.270 3.159 50 30 AGEARN O=C[C@H]1CCC[C@H](c2ccccc2)C1 80676301 573905721 /nfs/dbraw/zinc/90/57/21/573905721.db2.gz MTCVTKTXZNKYAE-AAEUAGOBSA-N 0 0 188.270 3.159 50 30 AGEARN CCCCCCCOC(=O)CCC 1849834 574411543 /nfs/dbraw/zinc/41/15/43/574411543.db2.gz JPQHLIYIQARLQM-UHFFFAOYSA-N 0 0 186.295 3.300 50 30 endogenous,in-man AGEARN C=CCCCCCCCCC=O 1677096 574411381 /nfs/dbraw/zinc/41/13/81/574411381.db2.gz OFHHDSQXFXLTKC-UHFFFAOYSA-N 0 0 168.280 3.492 50 30 endogenous,in-man AGEARN CCCCCCCCC(=O)OCC 1648317 574411338 /nfs/dbraw/zinc/41/13/38/574411338.db2.gz BYEVBITUADOIGY-UHFFFAOYSA-N 0 0 186.295 3.300 50 30 endogenous,in-man AGEARN CCCCCCCCCOC(C)=O 1631228 574411344 /nfs/dbraw/zinc/41/13/44/574411344.db2.gz GJQIMXVRFNLMTB-UHFFFAOYSA-N 0 0 186.295 3.300 50 30 endogenous,in-man AGEARN CCCCCCCCOC(=O)CC 1732431 574411509 /nfs/dbraw/zinc/41/15/09/574411509.db2.gz CEQGYPPMTKWBIU-UHFFFAOYSA-N 0 0 186.295 3.300 50 30 endogenous,in-man AGEARN C/C=C/C(=O)[C@@H]1[C@H](C)C=CCC1(C)C 2002060 574411667 /nfs/dbraw/zinc/41/16/67/574411667.db2.gz XEJGJTYRUWUFFD-FLPUTOKSSA-N 0 0 192.302 3.370 50 30 endogenous,in-man AGEARN C=C[C@H](CCCCC)OC(=O)CCC 2018419 574411700 /nfs/dbraw/zinc/41/17/00/574411700.db2.gz LZWFXVJBIZIHCH-LLVKDONJSA-N 0 0 198.306 3.465 50 30 endogenous,in-man AGEARN C=C[C@@H](CCCCC)OC(=O)CCC 2018420 574411707 /nfs/dbraw/zinc/41/17/07/574411707.db2.gz LZWFXVJBIZIHCH-NSHDSACASA-N 0 0 198.306 3.465 50 30 endogenous,in-man AGEARN CCCCCCC/C=C/C(=O)OCC 2560604 574411882 /nfs/dbraw/zinc/41/18/82/574411882.db2.gz GNJARWZWODMTDR-ZHACJKMWSA-N 0 0 198.306 3.466 50 30 endogenous,in-man AGEARN C/C=C/C(=O)[C@H]1[C@H](C)C=CCC1(C)C 2568158 574411914 /nfs/dbraw/zinc/41/19/14/574411914.db2.gz XEJGJTYRUWUFFD-NPNFKUNOSA-N 0 0 192.302 3.370 50 30 endogenous,in-man AGEARN C/C=C/C(=O)[C@H]1[C@@H](C)C=CCC1(C)C 2566373 574411915 /nfs/dbraw/zinc/41/19/15/574411915.db2.gz XEJGJTYRUWUFFD-LCMYJQKYSA-N 0 0 192.302 3.370 50 30 endogenous,in-man AGEARN CCCCCC1=C(C)CCC1=O 4521084 574412294 /nfs/dbraw/zinc/41/22/94/574412294.db2.gz YCIXWYOBMVNGTB-UHFFFAOYSA-N 0 0 166.264 3.246 50 30 endogenous,in-man AGEARN C/C=C/C(=O)[C@@H]1[C@@H](C)C=CCC1(C)C 20058065 574413955 /nfs/dbraw/zinc/41/39/55/574413955.db2.gz XEJGJTYRUWUFFD-HMZXWZJTSA-N 0 0 192.302 3.370 50 30 endogenous,in-man AGEARN C=C(C)c1nc2ccc(F)cc2o1 145636997 582542329 /nfs/dbraw/zinc/54/23/29/582542329.db2.gz OBEHGIRCPGAHSM-UHFFFAOYSA-N 0 0 177.178 3.000 50 30 AGEARN CCCOc1ccc([C@@H](C)S)cc1 20476627 582654939 /nfs/dbraw/zinc/65/49/39/582654939.db2.gz FITZXSRNAVCIGS-SECBINFHSA-N 0 0 196.315 3.466 50 30 AGEARN CCCOc1ccc([C@H](C)S)cc1 20476628 582655258 /nfs/dbraw/zinc/65/52/58/582655258.db2.gz FITZXSRNAVCIGS-VIFPVBQESA-N 0 0 196.315 3.466 50 30 AGEARN C=CCc1ccc(C)cc1Cl 606248369 582704038 /nfs/dbraw/zinc/70/40/38/582704038.db2.gz OGCJDHKJLUATND-UHFFFAOYSA-N 0 0 166.651 3.377 50 30 AGEARN C=C(C)C(=O)OC1(CC)CCCCC1 59439278 1188772430 /nfs/dbraw/zinc/77/24/30/1188772430.db2.gz ABUIKOPEGIZINI-UHFFFAOYSA-N 0 0 196.290 3.219 50 30 AGEARN C=C(C)c1cccc(Br)c1 82762049 1188777039 /nfs/dbraw/zinc/77/70/39/1188777039.db2.gz BHFSXGLQLQHDCH-UHFFFAOYSA-N 0 0 197.075 3.482 50 30 AGEARN C#CCSc1cccc(Cl)c1 54186168 133418824 /nfs/dbraw/zinc/41/88/24/133418824.db2.gz WUZJBXOKURGVNJ-UHFFFAOYSA-N 0 0 182.675 3.065 50 30 AGEARN N#Cc1sc2ccccc2c1Cl 195154 342931669 /nfs/dbraw/zinc/93/16/69/342931669.db2.gz LUQATNNNHABPSD-UHFFFAOYSA-N 0 0 193.658 3.426 50 30 AGEARN Cc1cc(C)c(CS)cc1CS 392642 342936705 /nfs/dbraw/zinc/93/67/05/342936705.db2.gz AGXZUWCQKBRJHU-UHFFFAOYSA-N 0 0 198.356 3.163 50 30 AGEARN CC/C=C/CC1=C(C)CCC1=O 1531140 342946637 /nfs/dbraw/zinc/94/66/37/342946637.db2.gz XMLSXPIVAXONDL-SNAWJCMRSA-N 0 0 164.248 3.022 50 30 endogenous,in-man AGEARN CCC(C#N)(CC)c1ccccc1 1555453 342947062 /nfs/dbraw/zinc/94/70/62/342947062.db2.gz NIWOFSGCBJZYJQ-UHFFFAOYSA-N 0 0 173.259 3.268 50 30 in-vitro AGEARN CCCCCCCC[C@@H](C)O 1694405 342959659 /nfs/dbraw/zinc/95/96/59/342959659.db2.gz ACUZDYFTRHEKOS-SNVBAGLBSA-N 0 0 158.285 3.118 50 30 in-vitro AGEARN CC1=CC(=O)C[C@H](c2ccccc2)C1 2045533 342969247 /nfs/dbraw/zinc/96/92/47/342969247.db2.gz NIWQFOONBVIMGR-GFCCVEGCSA-N 0 0 186.254 3.079 50 30 in-vitro AGEARN CC(C)[C@@H](C#N)Sc1ccccc1 5284831 343000380 /nfs/dbraw/zinc/00/03/80/343000380.db2.gz YNWVOJRXOQBHOY-LLVKDONJSA-N 0 0 191.299 3.327 50 30 AGEARN CC1(C)CC[C@H](C#N)c2ccccc21 5762318 343007882 /nfs/dbraw/zinc/00/78/82/343007882.db2.gz KVCDGRBBCSUPPR-SNVBAGLBSA-N 0 0 185.270 3.365 50 30 AGEARN CC(C)[C@H](C)Nc1ccc(C#N)cc1 19951196 343064915 /nfs/dbraw/zinc/06/49/15/343064915.db2.gz CMBRLXNNHKXMFK-JTQLQIEISA-N 0 0 188.274 3.015 50 30 AGEARN CC(C)[C@@H](C)Nc1ccc(C#N)cc1 19951192 343064931 /nfs/dbraw/zinc/06/49/31/343064931.db2.gz CMBRLXNNHKXMFK-SNVBAGLBSA-N 0 0 188.274 3.015 50 30 AGEARN C[C@H](S)c1ccc(F)c(Cl)c1 26516433 343089603 /nfs/dbraw/zinc/08/96/03/343089603.db2.gz CSPBXNLFMWEQNN-YFKPBYRVSA-N 0 0 190.670 3.470 50 30 AGEARN C[C@H](S)c1cccc(Cl)c1 34957593 343126244 /nfs/dbraw/zinc/12/62/44/343126244.db2.gz NYDDKRIGDDNNDA-LURJTMIESA-N 0 0 172.680 3.331 50 30 AGEARN CCc1ccc([C@H](C)S)cc1 34957588 343126249 /nfs/dbraw/zinc/12/62/49/343126249.db2.gz QEBLMEXMMSVMDS-QMMMGPOBSA-N 0 0 166.289 3.240 50 30 AGEARN CC[C@H](C)c1ccc(C#N)cc1 34491411 343120404 /nfs/dbraw/zinc/12/04/04/343120404.db2.gz JIHSGKOBFASORG-VIFPVBQESA-N 0 0 159.232 3.072 50 30 in-vitro AGEARN C[C@H]1CCCC2=C1C(=O)CC2(C)C 39236800 343207361 /nfs/dbraw/zinc/20/73/61/343207361.db2.gz CZAOUZDSCCPYHR-QMMMGPOBSA-N 0 0 178.275 3.102 50 30 AGEARN CC[C@@H](S)c1cccs1 41062094 343230149 /nfs/dbraw/zinc/23/01/49/343230149.db2.gz OFHRJTKDZBKWID-ZCFIWIBFSA-N 0 0 158.291 3.129 50 30 AGEARN CCC(C)(C)C1CCC2(CC1)CO2 55026905 343332583 /nfs/dbraw/zinc/33/25/83/343332583.db2.gz FZDLKKJXTWGKSP-UHFFFAOYSA-N 0 0 182.307 3.382 50 30 AGEARN CCCCCCC[C@H]1CCCC(=O)O1 85835668 343647636 /nfs/dbraw/zinc/64/76/36/343647636.db2.gz QRPLZGZHJABGRS-NSHDSACASA-N 0 0 198.306 3.443 50 30 endogenous,in-man AGEARN CCCCCCC[C@@H](O)C(F)(F)F 95676561 343685471 /nfs/dbraw/zinc/68/54/71/343685471.db2.gz ZPKPJIUKYONDSL-MRVPVSSYSA-N 0 0 198.228 3.270 50 30 AGEARN C#CCC/C(C)=C(\C)CCC#C 3091468 166015247 /nfs/dbraw/zinc/01/52/47/166015247.db2.gz UKZZHKZYYZCAAI-VAWYXSNFSA-N 0 0 160.260 3.150 50 30 AGEARN C#CCCCCCCCC 2031157 166016055 /nfs/dbraw/zinc/01/60/55/166016055.db2.gz ILLHQJIJCRNRCJ-UHFFFAOYSA-N 0 0 138.254 3.370 50 30 in-vitro AGEARN C#CCCCCCCCCCCO 40448401 166016091 /nfs/dbraw/zinc/01/60/91/166016091.db2.gz XNRAUTMOUDUPET-UHFFFAOYSA-N 0 0 182.307 3.123 50 30 in-vitro AGEARN C#CCSc1ccc(C)cc1C 41634744 166030758 /nfs/dbraw/zinc/03/07/58/166030758.db2.gz KGJHOMMIRGSZFZ-UHFFFAOYSA-N 0 0 176.284 3.029 50 30 AGEARN C#Cc1ccc(-c2ccccc2)cc1 2011653 166040536 /nfs/dbraw/zinc/04/05/36/166040536.db2.gz BPBNKCIVWFCMJY-UHFFFAOYSA-N 0 0 178.234 3.335 50 30 AGEARN C#Cc1ccc(CCCC)cc1 2555807 166041630 /nfs/dbraw/zinc/04/16/30/166041630.db2.gz ZVWWYEHVIRMJIE-UHFFFAOYSA-N 0 0 158.244 3.011 50 30 in-vitro AGEARN C#Cc1ccc(CCCCC)cc1 2555806 166041702 /nfs/dbraw/zinc/04/17/02/166041702.db2.gz APGNXGIUUTWIRE-UHFFFAOYSA-N 0 0 172.271 3.401 50 30 AGEARN C#Cc1ccc(OCCCCC)cc1 2555798 166042589 /nfs/dbraw/zinc/04/25/89/166042589.db2.gz MKSWQHOPSDCVMS-UHFFFAOYSA-N 0 0 188.270 3.237 50 30 in-vitro AGEARN C#Cc1ccc(Oc2ccccc2)cc1 2513051 166042657 /nfs/dbraw/zinc/04/26/57/166042657.db2.gz LKMNQDOAPYPSNH-UHFFFAOYSA-N 0 0 194.233 3.460 50 30 AGEARN C#Cc1cccc(-c2ccccc2)c1 98181073 166043108 /nfs/dbraw/zinc/04/31/08/166043108.db2.gz PIARMLHJPVJQKG-UHFFFAOYSA-N 0 0 178.234 3.335 50 30 in-vitro AGEARN C(#Cc1ccccc1)c1ccccc1 1680756 166044131 /nfs/dbraw/zinc/04/41/31/166044131.db2.gz JRXXLCKWQFKACW-UHFFFAOYSA-N 0 0 178.234 3.086 50 30 in-vitro AGEARN C(#Cc1cccs1)c1ccccc1 1022579 166044390 /nfs/dbraw/zinc/04/43/90/166044390.db2.gz VFSMPIIWVPBPLL-UHFFFAOYSA-N 0 0 184.263 3.148 50 30 AGEARN C(=Nc1ccccc1)c1ccccc1 242687771 166046006 /nfs/dbraw/zinc/04/60/06/166046006.db2.gz UVEWQKMPXAHFST-UHFFFAOYSA-N 0 0 181.238 3.437 50 30 AGEARN C(=N/c1ccccc1)\c1ccccc1 100017976 166046703 /nfs/dbraw/zinc/04/67/03/166046703.db2.gz UVEWQKMPXAHFST-SDNWHVSQSA-N 0 0 181.238 3.437 50 30 in-vitro AGEARN C(=N/c1ccccc1)\c1ccsc1 34758872 166046716 /nfs/dbraw/zinc/04/67/16/166046716.db2.gz VECSMYUSNZRYDB-XYOKQWHBSA-N 0 0 187.267 3.499 50 30 AGEARN C(=NNc1ccccc1)c1ccccc1 4798562 166046816 /nfs/dbraw/zinc/04/68/16/166046816.db2.gz JGOAZQAXRONCCI-SDNWHVSQSA-N 0 0 196.253 3.133 50 30 AGEARN C(=N/c1ccccc1)\c1cccs1 100039062 166047456 /nfs/dbraw/zinc/04/74/56/166047456.db2.gz NLHBEOFSSBIRFO-FMIVXFBMSA-N 0 0 187.267 3.499 50 30 AGEARN C(=NNc1ccccc1)c1ccccc1 31342637 166047741 /nfs/dbraw/zinc/04/77/41/166047741.db2.gz JGOAZQAXRONCCI-KAMYIIQDSA-N 0 0 196.253 3.133 50 30 AGEARN C/C(=N/O)C12CCCC(CCC1)C2 15774647 166052209 /nfs/dbraw/zinc/05/22/09/166052209.db2.gz PSTDFNXQOSDGLJ-XFXZXTDPSA-N 0 0 181.279 3.197 50 30 AGEARN C/C(=N/O)C12CC3CC(CC(C3)C1)C2 12504678 166052260 /nfs/dbraw/zinc/05/22/60/166052260.db2.gz NOWUKHMRBUCWRA-JYRVWZFOSA-N 0 0 193.290 3.053 50 30 AGEARN C/C(=N\O)c1cccc2ccccc12 100070384 166053395 /nfs/dbraw/zinc/05/33/95/166053395.db2.gz KHNGQTJKEPANSZ-UKTHLTGXSA-N 0 0 185.226 3.038 50 30 AGEARN C/C(=N\O)c1ccc(C(C)C)cc1 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/nfs/dbraw/zinc/12/76/52/166127652.db2.gz XDSYWDPOIUEHHV-UHFFFAOYSA-N 0 0 166.651 3.459 50 30 AGEARN C=C(C)Cc1ccc(CC)cc1 85650730 166127654 /nfs/dbraw/zinc/12/76/54/166127654.db2.gz ABXRWENIEHSLNK-UHFFFAOYSA-N 0 0 160.260 3.368 50 30 AGEARN C=C(C)Cc1ccc(F)c(C)c1 71790246 166127668 /nfs/dbraw/zinc/12/76/68/166127668.db2.gz AVSKWYXUVSMHQH-UHFFFAOYSA-N 0 0 164.223 3.253 50 30 AGEARN C=C(C)[C@H]1CC=C(C)CC1 967513 166128099 /nfs/dbraw/zinc/12/80/99/166128099.db2.gz XMGQYMWWDOXHJM-JTQLQIEISA-N 0 0 136.238 3.309 50 30 endogenous,world AGEARN C=C(C)[C@@]1(C)CC1(Cl)Cl 71786034 166129273 /nfs/dbraw/zinc/12/92/73/166129273.db2.gz TWQGHMZGMAFHBG-ZCFIWIBFSA-N 0 0 165.063 3.146 50 30 AGEARN C=C(C)[C@H]1C=C[C@H](C)CC1 71776046 166129946 /nfs/dbraw/zinc/12/99/46/166129946.db2.gz TWCNAXRPQBLSNO-UWVGGRQHSA-N 0 0 136.238 3.165 50 30 biogenic AGEARN C=C(C)c1ccc(C)cc1 1584796 166131470 /nfs/dbraw/zinc/13/14/70/166131470.db2.gz MMSLOZQEMPDGPI-UHFFFAOYSA-N 0 0 132.206 3.028 50 30 endogenous,in-man AGEARN C=C(C)c1ccc(Br)cc1 55107275 166131755 /nfs/dbraw/zinc/13/17/55/166131755.db2.gz OGVFUFNUTOTCIA-UHFFFAOYSA-N 0 0 197.075 3.482 50 30 AGEARN C=C(C)c1ccc(Cl)cc1 1995212 166132017 /nfs/dbraw/zinc/13/20/17/166132017.db2.gz WQDGTJOEMPEHHL-UHFFFAOYSA-N 0 0 152.624 3.373 50 30 in-vitro AGEARN C=C(C)c1c(C)cccc1C 60007824 166132051 /nfs/dbraw/zinc/13/20/51/166132051.db2.gz MYXGLEOAVQTFAK-UHFFFAOYSA-N 0 0 146.233 3.337 50 30 AGEARN C=C(C)c1ccccc1Br 82762047 166132387 /nfs/dbraw/zinc/13/23/87/166132387.db2.gz XAJLFMOXQLPTIL-UHFFFAOYSA-N 0 0 197.075 3.482 50 30 in-vitro AGEARN C=C(C)[C@]1(C)CC1(Cl)Cl 71786033 166132469 /nfs/dbraw/zinc/13/24/69/166132469.db2.gz TWQGHMZGMAFHBG-LURJTMIESA-N 0 0 165.063 3.146 50 30 AGEARN C=C(C)c1cccc(C)c1 2004395 166132790 /nfs/dbraw/zinc/13/27/90/166132790.db2.gz XXTQHVKTTBLFRI-UHFFFAOYSA-N 0 0 132.206 3.028 50 30 biogenic,in-vitro AGEARN C=C(C)c1cnc(Cl)cc1Cl 238159568 166133131 /nfs/dbraw/zinc/13/31/31/166133131.db2.gz JZIQNDFHVVKMQW-UHFFFAOYSA-N 0 0 188.057 3.422 50 30 AGEARN C=C(C)c1ccc(C)cc1C 72194269 166133297 /nfs/dbraw/zinc/13/32/97/166133297.db2.gz QIDIFDCCFHVZOR-UHFFFAOYSA-N 0 0 146.233 3.337 50 30 AGEARN C=C(CC)CCCC 1843124 166134419 /nfs/dbraw/zinc/13/44/19/166134419.db2.gz XTVRLCUJHGUXCP-UHFFFAOYSA-N 0 0 112.216 3.143 50 30 AGEARN C=C(CC)c1ccccc1 1852607 166134551 /nfs/dbraw/zinc/13/45/51/166134551.db2.gz SQHOHKQMTHROSF-UHFFFAOYSA-N 0 0 132.206 3.110 50 30 in-vitro AGEARN C=C(Cl)CCCCC 2567438 166135522 /nfs/dbraw/zinc/13/55/22/166135522.db2.gz KOOOUUKHBWDROO-UHFFFAOYSA-N 0 0 132.634 3.319 50 30 AGEARN C=C(Cl)CCc1ccc(C#N)cc1 2567497 166135626 /nfs/dbraw/zinc/13/56/26/166135626.db2.gz ANEJSUOWDHYLGE-UHFFFAOYSA-N 0 0 191.661 3.243 50 30 AGEARN C=C(Cl)CCc1cccc(C#N)c1 2567496 166135635 /nfs/dbraw/zinc/13/56/35/166135635.db2.gz ORFVJCRPRAFSMK-UHFFFAOYSA-N 0 0 191.661 3.243 50 30 AGEARN C=C(Cl)CCc1cccc(OC)c1 85650697 166136010 /nfs/dbraw/zinc/13/60/10/166136010.db2.gz ILLDPHWRYXKEAN-UHFFFAOYSA-N 0 0 196.677 3.380 50 30 AGEARN C=C(Cl)CCc1ccccc1OC 85650692 166136057 /nfs/dbraw/zinc/13/60/57/166136057.db2.gz NUEGIWHWNVFTFF-UHFFFAOYSA-N 0 0 196.677 3.380 50 30 AGEARN C=C(Cl)CCCCCC#N 33414750 166136573 /nfs/dbraw/zinc/13/65/73/166136573.db2.gz OQJHREHFIMNOTC-UHFFFAOYSA-N 0 0 157.644 3.213 50 30 AGEARN C=C(Cl)CCc1ccccc1C#N 2567495 166136748 /nfs/dbraw/zinc/13/67/48/166136748.db2.gz JWDAUXCIXOZDLC-UHFFFAOYSA-N 0 0 191.661 3.243 50 30 AGEARN C=C(Cl)Cc1cc(F)ccc1C 71795237 166136782 /nfs/dbraw/zinc/13/67/82/166136782.db2.gz JACBDHWPTLFSCQ-UHFFFAOYSA-N 0 0 184.641 3.429 50 30 AGEARN C=C(Cl)Cc1cc(F)cc(F)c1 71795269 166137008 /nfs/dbraw/zinc/13/70/08/166137008.db2.gz IHNHJSYRCDHDEQ-UHFFFAOYSA-N 0 0 188.604 3.260 50 30 AGEARN C=C(Cl)CCc1ccc(OC)cc1 85650699 166137790 /nfs/dbraw/zinc/13/77/90/166137790.db2.gz AHQITWFUEZMKBL-UHFFFAOYSA-N 0 0 196.677 3.380 50 30 AGEARN C=C(Cl)Cc1cc(C)ccc1OC 43209517 166137937 /nfs/dbraw/zinc/13/79/37/166137937.db2.gz QRDGXKUPUKMACN-UHFFFAOYSA-N 0 0 196.677 3.299 50 30 AGEARN C=C(Cl)Cc1cc(C)cc(F)c1 85650679 166138065 /nfs/dbraw/zinc/13/80/65/166138065.db2.gz DJKOTFCNJCSXIW-UHFFFAOYSA-N 0 0 184.641 3.429 50 30 AGEARN C=C(Cl)Cc1ccccc1F 71795134 166138382 /nfs/dbraw/zinc/13/83/82/166138382.db2.gz ORNWFXCWQMRLCU-UHFFFAOYSA-N 0 0 170.614 3.121 50 30 AGEARN C=C(Cl)Cc1ccc(F)cc1 71795162 166138520 /nfs/dbraw/zinc/13/85/20/166138520.db2.gz FOUXGOWCGSOVLM-UHFFFAOYSA-N 0 0 170.614 3.121 50 30 AGEARN C=C(Cl)Cc1ccc(C)c(F)c1 71795207 166138583 /nfs/dbraw/zinc/13/85/83/166138583.db2.gz DQZTWGRCHNEKFC-UHFFFAOYSA-N 0 0 184.641 3.429 50 30 AGEARN C=C(Cl)Cc1ccc(OC)c(C)c1 15020336 166138717 /nfs/dbraw/zinc/13/87/17/166138717.db2.gz PZOINRLVXLYZFA-UHFFFAOYSA-N 0 0 196.677 3.299 50 30 AGEARN C=C(Cl)Cc1sccc1C 43209532 166138869 /nfs/dbraw/zinc/13/88/69/166138869.db2.gz AHGVGNUEUJRGDD-UHFFFAOYSA-N 0 0 172.680 3.352 50 30 AGEARN C=C(Cl)Cc1ccc(N(C)C)cc1 43208741 166138907 /nfs/dbraw/zinc/13/89/07/166138907.db2.gz APNVFCCJDQBKID-UHFFFAOYSA-N 0 0 195.693 3.048 50 30 AGEARN C=C(Cl)Cc1ccc(OCC)cc1 43208771 166138960 /nfs/dbraw/zinc/13/89/60/166138960.db2.gz LMXSNSRUFLPZFJ-UHFFFAOYSA-N 0 0 196.677 3.380 50 30 AGEARN C=C(Cl)Cc1cccc(N(C)C)c1 43208738 166138994 /nfs/dbraw/zinc/13/89/94/166138994.db2.gz CDLKDCAMTZLOEZ-UHFFFAOYSA-N 0 0 195.693 3.048 50 30 AGEARN C=C(Cl)Cc1ccccc1OCC 43208767 166139055 /nfs/dbraw/zinc/13/90/55/166139055.db2.gz JLSUHPSTSFJDBT-UHFFFAOYSA-N 0 0 196.677 3.380 50 30 AGEARN C=C(Cl)Cc1cccc(C)c1 2567507 166139308 /nfs/dbraw/zinc/13/93/08/166139308.db2.gz TVWFKYCFNFQIAK-UHFFFAOYSA-N 0 0 166.651 3.290 50 30 AGEARN C=C(Cl)Cc1ccc(C)cc1F 71795233 166139437 /nfs/dbraw/zinc/13/94/37/166139437.db2.gz LIUZGEIPIOXJPW-UHFFFAOYSA-N 0 0 184.641 3.429 50 30 AGEARN C=C(c1ccccc1)C(F)(F)F 63146265 166139976 /nfs/dbraw/zinc/13/99/76/166139976.db2.gz RQXPGOCXZHCXDG-UHFFFAOYSA-N 0 0 172.149 3.262 50 30 in-vitro AGEARN C=C(Cl)Cc1ccc(F)c(F)c1 71795290 166139981 /nfs/dbraw/zinc/13/99/81/166139981.db2.gz QRXHEAMENJWDGB-UHFFFAOYSA-N 0 0 188.604 3.260 50 30 AGEARN C=C(c1ccccc1)C(C)C 82762151 166140059 /nfs/dbraw/zinc/14/00/59/166140059.db2.gz POZGETMIPGBFGQ-UHFFFAOYSA-N 0 0 146.233 3.356 50 30 AGEARN C=C(Cl)Cc1ccc(C)cc1 2567508 166140196 /nfs/dbraw/zinc/14/01/96/166140196.db2.gz ZMXKUMKPRPSCQO-UHFFFAOYSA-N 0 0 166.651 3.290 50 30 AGEARN C=C(Cl)Cc1cccc(F)c1C 71795187 166140225 /nfs/dbraw/zinc/14/02/25/166140225.db2.gz XDVMHPCBFRNICK-UHFFFAOYSA-N 0 0 184.641 3.429 50 30 AGEARN C=C(Cl)Cc1ccccc1C 2567506 166140531 /nfs/dbraw/zinc/14/05/31/166140531.db2.gz MXNDGQLWUZMPDF-UHFFFAOYSA-N 0 0 166.651 3.290 50 30 AGEARN C=C(c1ccccc1)C1CCC1 71787046 166140549 /nfs/dbraw/zinc/14/05/49/166140549.db2.gz SZLQQXGZBKFXBV-UHFFFAOYSA-N 0 0 158.244 3.500 50 30 AGEARN C=C(Cl)Cc1ccc(F)c(C)c1 71790245 166140559 /nfs/dbraw/zinc/14/05/59/166140559.db2.gz VIRVEDWVJSLWPP-UHFFFAOYSA-N 0 0 184.641 3.429 50 30 AGEARN C=C(Cl)Cc1cccc(F)c1 71795126 166140603 /nfs/dbraw/zinc/14/06/03/166140603.db2.gz VEOLIZLLYZRQHK-UHFFFAOYSA-N 0 0 170.614 3.121 50 30 AGEARN C=C(Cl)Cc1ccc(F)cc1F 71795250 166140641 /nfs/dbraw/zinc/14/06/41/166140641.db2.gz KPVBZXIFLPOWKK-UHFFFAOYSA-N 0 0 188.604 3.260 50 30 AGEARN C=C(Cl)Cc1ccc(OC)cc1C 43208821 166140649 /nfs/dbraw/zinc/14/06/49/166140649.db2.gz IDQZKVFAMBJWQD-UHFFFAOYSA-N 0 0 196.677 3.299 50 30 AGEARN C=C1/C=C\C=C/CCCC1 101051117 166141713 /nfs/dbraw/zinc/14/17/13/166141713.db2.gz IPQRVLXQTBPVEJ-ZCWSXEOGSA-N 0 0 134.222 3.229 50 30 AGEARN C=C1C=C[C@H](C(C)C)CC1 1532247 166143532 /nfs/dbraw/zinc/14/35/32/166143532.db2.gz LFJQCDVYDGGFCH-JTQLQIEISA-N 0 0 136.238 3.165 50 30 endogenous,in-man AGEARN C=C1C=C[C@@H](C(C)C)CC1 1531621 166144706 /nfs/dbraw/zinc/14/47/06/166144706.db2.gz LFJQCDVYDGGFCH-SNVBAGLBSA-N 0 0 136.238 3.165 50 30 endogenous,in-man AGEARN C=C1CC(COCc2ccccc2)C1 88241694 166145121 /nfs/dbraw/zinc/14/51/21/166145121.db2.gz KIAUXIDOHJGVPS-UHFFFAOYSA-N 0 0 188.270 3.169 50 30 AGEARN C=C1CCC(C)(C)CC1 82762100 166145134 /nfs/dbraw/zinc/14/51/34/166145134.db2.gz PRRXIEFNGOETTR-UHFFFAOYSA-N 0 0 124.227 3.143 50 30 in-vitro AGEARN C=C1CCC[C@]2(C1)C[C@H](C)CCO2 34449492 166145583 /nfs/dbraw/zinc/14/55/83/166145583.db2.gz CZQKIBBDZRTEPC-NEPJUHHUSA-N 0 0 180.291 3.302 50 30 AGEARN C=C1CC[C@]23CC=C(C)[C@]12C(=O)CC3 39250036 166146175 /nfs/dbraw/zinc/14/61/75/166146175.db2.gz AYYQANSVNUTQAK-OLZOCXBDSA-N 0 0 188.270 3.022 50 30 AGEARN C=C1CCC[C@H](C)CC1 2014969 166146555 /nfs/dbraw/zinc/14/65/55/166146555.db2.gz VZERBYREQOJKQB-VIFPVBQESA-N 0 0 124.227 3.143 50 30 AGEARN C=C1CCC[C@@H](C)CC1 2014970 166146849 /nfs/dbraw/zinc/14/68/49/166146849.db2.gz VZERBYREQOJKQB-SECBINFHSA-N 0 0 124.227 3.143 50 30 AGEARN C=C1CC[C@@]23CC=C(C)[C@@]12C(=O)CC3 39250035 166146995 /nfs/dbraw/zinc/14/69/95/166146995.db2.gz AYYQANSVNUTQAK-QWHCGFSZSA-N 0 0 188.270 3.022 50 30 AGEARN C=C1CCC[C@H]2CCC[C@@H]12 71785379 166147366 /nfs/dbraw/zinc/14/73/66/166147366.db2.gz UOTNDMDASDMEAG-UWVGGRQHSA-N 0 0 136.238 3.143 50 30 AGEARN C=C1CCCC[C@@H]2C[C@@H]2C1 71785491 166147462 /nfs/dbraw/zinc/14/74/62/166147462.db2.gz LUBWEXUNPJDTMT-ZJUUUORDSA-N 0 0 136.238 3.143 50 30 AGEARN C=C1C[C@@H](c2ccccc2)O[C@H](C)C1 2095063 166148338 /nfs/dbraw/zinc/14/83/38/166148338.db2.gz GXXCNAPXUOUUFX-YPMHNXCESA-N 0 0 188.270 3.483 50 30 biogenic AGEARN C=C1C[C@H](C)O[C@@H](c2ccccc2)C1 2095064 166148824 /nfs/dbraw/zinc/14/88/24/166148824.db2.gz GXXCNAPXUOUUFX-WCQYABFASA-N 0 0 188.270 3.483 50 30 biogenic AGEARN C=C1C[C@@H](C)O[C@@H](c2ccccc2)C1 2095066 166148887 /nfs/dbraw/zinc/14/88/87/166148887.db2.gz GXXCNAPXUOUUFX-DGCLKSJQSA-N 0 0 188.270 3.483 50 30 biogenic AGEARN C=C1C[C@H](C)O[C@H](c2ccccc2)C1 2095061 166149661 /nfs/dbraw/zinc/14/96/61/166149661.db2.gz GXXCNAPXUOUUFX-AAEUAGOBSA-N 0 0 188.270 3.483 50 30 biogenic AGEARN C=C1C[C@@H](C)OC2(CCCCC2)C1 3163187 166149670 /nfs/dbraw/zinc/14/96/70/166149670.db2.gz BLSRTDDXUGEHKY-LLVKDONJSA-N 0 0 180.291 3.444 50 30 AGEARN C=C1C[C@H](C)OC2(CCCCC2)C1 3163186 166149900 /nfs/dbraw/zinc/14/99/00/166149900.db2.gz BLSRTDDXUGEHKY-NSHDSACASA-N 0 0 180.291 3.444 50 30 AGEARN C=C1OC(=O)O[C@]1(C)CCC=C(C)C 53015 166150741 /nfs/dbraw/zinc/15/07/41/166150741.db2.gz SEUNOWVNFRLGOA-LLVKDONJSA-N 0 0 196.246 3.172 50 30 biogenic AGEARN C=C1OC(=O)O[C@@]1(C)CCC=C(C)C 53014 166151262 /nfs/dbraw/zinc/15/12/62/166151262.db2.gz SEUNOWVNFRLGOA-NSHDSACASA-N 0 0 196.246 3.172 50 30 biogenic AGEARN C=CC(=O)OCCCCCCCC 1680750 166159396 /nfs/dbraw/zinc/15/93/96/166159396.db2.gz ANISOHQJBAQUQP-UHFFFAOYSA-N 0 0 184.279 3.076 50 30 in-vitro AGEARN C=CC(=O)c1ccc2ccccc2c1 1487935 166159692 /nfs/dbraw/zinc/15/96/92/166159692.db2.gz FOTCGZPFSUWZBN-UHFFFAOYSA-N 0 0 182.222 3.209 50 30 aggregator,in-vitro AGEARN C=CC(=O)OCCCCCCCCC 1841111 166159787 /nfs/dbraw/zinc/15/97/87/166159787.db2.gz MDYPDLBFDATSCF-UHFFFAOYSA-N 0 0 198.306 3.466 50 30 AGEARN C=CC/C=C/CCCC=C 2165865 166161010 /nfs/dbraw/zinc/16/10/10/166161010.db2.gz TVEFFNLPYIEDLS-VQHVLOKHSA-N 0 0 136.238 3.475 50 30 in-vitro AGEARN C=CC/C(F)=C(/F)Br 2243105 166161346 /nfs/dbraw/zinc/16/13/46/166161346.db2.gz JVBBHFCPHKUCMW-PLNGDYQASA-N 0 0 182.995 3.066 50 30 in-vitro AGEARN C=CC/C=C\CCCC=C 106037605 166161744 /nfs/dbraw/zinc/16/17/44/166161744.db2.gz TVEFFNLPYIEDLS-CLFYSBASSA-N 0 0 136.238 3.475 50 30 AGEARN C=CC/C(F)=C(\F)Br 66325877 166161921 /nfs/dbraw/zinc/16/19/21/166161921.db2.gz JVBBHFCPHKUCMW-SNAWJCMRSA-N 0 0 182.995 3.066 50 30 AGEARN C=CC(F)(C(F)(F)F)C(F)(F)F 2584546 166162145 /nfs/dbraw/zinc/16/21/45/166162145.db2.gz YOIHZDOLVJDWDY-UHFFFAOYSA-N 0 0 196.065 3.005 50 30 in-vitro AGEARN C=CC/C(F)=C(\F)C(F)(F)F 2243303 166162521 /nfs/dbraw/zinc/16/25/21/166162521.db2.gz IOOHISQINKOYHP-SNAWJCMRSA-N 0 0 172.096 3.275 50 30 AGEARN C=CC(F)(F)C(F)(F)C(F)(F)F 1847524 166162740 /nfs/dbraw/zinc/16/27/40/166162740.db2.gz LQAPOTKKMIZDGP-UHFFFAOYSA-N 0 0 196.065 3.005 50 30 in-vitro AGEARN C=CCC(C)(C)c1ccc(C=O)cc1 45071441 166164090 /nfs/dbraw/zinc/16/40/90/166164090.db2.gz LXNXMAOICABUOS-UHFFFAOYSA-N 0 0 188.270 3.353 50 30 AGEARN C=CCC/C=C/CCC=C 2516101 166164624 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AGEARN C=C[C@@H]1CCC=C2CCC=C[C@@H]21 71786619 166215314 /nfs/dbraw/zinc/21/53/14/166215314.db2.gz QVDGUCLVIZIEAZ-ZYHUDNBSSA-N 0 0 160.260 3.475 50 30 AGEARN C=C[C@@H]1C[C@]2(C)CCC(C)(C)[C@@H]2C1=O 71785982 166215570 /nfs/dbraw/zinc/21/55/70/166215570.db2.gz YWDFSXGSHGLNKI-CDMKHQONSA-N 0 0 192.302 3.204 50 30 AGEARN C=C[C@@]1(O)CCC(C)(C)C[C@H]2C[C@]21C 71785990 166216935 /nfs/dbraw/zinc/21/69/35/166216935.db2.gz KNNWQIZSIANZMS-CYZMBNFOSA-N 0 0 194.318 3.140 50 30 AGEARN C=C[C@H](C)CC(C)(C)C 2165940 166217297 /nfs/dbraw/zinc/21/72/97/166217297.db2.gz JTXUVHFRSRTSAT-QMMMGPOBSA-N 0 0 126.243 3.245 50 30 in-vitro AGEARN C=C[C@H](C)CCCC(C)(C)OC 2545669 166217378 /nfs/dbraw/zinc/21/73/78/166217378.db2.gz WKBYNERMZLXALA-JTQLQIEISA-N 0 0 170.296 3.404 50 30 AGEARN C=C[C@H](C)CC[C@@H](OC(C)=O)C(=C)C 2835893 166217832 /nfs/dbraw/zinc/21/78/32/166217832.db2.gz ATOCHKMVAHBPNF-CMPLNLGQSA-N 0 0 196.290 3.097 50 30 AGEARN C=C[C@H](C)CC[C@H](OC(C)=O)C(=C)C 2835891 166218072 /nfs/dbraw/zinc/21/80/72/166218072.db2.gz ATOCHKMVAHBPNF-JQWIXIFHSA-N 0 0 196.290 3.097 50 30 AGEARN C=C[C@@]1(O)CCC(C)(C)C[C@@H]2C[C@]21C 71785991 166218086 /nfs/dbraw/zinc/21/80/86/166218086.db2.gz KNNWQIZSIANZMS-RAIGVLPGSA-N 0 0 194.318 3.140 50 30 AGEARN C=C[C@H]1C[C@]2(C)CCC(C)(C)[C@@H]2C1=O 71785983 166220708 /nfs/dbraw/zinc/22/07/08/166220708.db2.gz YWDFSXGSHGLNKI-GAFUQQFSSA-N 0 0 192.302 3.204 50 30 AGEARN C=C[C@]1(C)CC(F)(F)[C@]1(F)Cl 63148615 166221518 /nfs/dbraw/zinc/22/15/18/166221518.db2.gz GNDCVAZGIZYWFY-VDTYLAMSSA-N 0 0 184.588 3.122 50 30 AGEARN C=C[S@](=O)CCCCCCCC 97950528 166221883 /nfs/dbraw/zinc/22/18/83/166221883.db2.gz BUBPYDQEPAMUGB-GFCCVEGCSA-N 0 0 188.336 3.239 50 30 AGEARN C=C[S@@](=O)CCCCCCCC 97950529 166221977 /nfs/dbraw/zinc/22/19/77/166221977.db2.gz BUBPYDQEPAMUGB-LBPRGKRZSA-N 0 0 188.336 3.239 50 30 AGEARN C=C[C@]1(C)CC(F)(F)[C@@]1(F)Cl 63148611 166221989 /nfs/dbraw/zinc/22/19/89/166221989.db2.gz GNDCVAZGIZYWFY-IYSWYEEDSA-N 0 0 184.588 3.122 50 30 AGEARN CC(C)C(C)N=Nc1ccccc1 257346423 166231438 /nfs/dbraw/zinc/23/14/38/166231438.db2.gz FMMTYPMNEMQQSY-UHFFFAOYSA-N 0 0 176.263 3.130 50 30 AGEARN CC(=C\c1ccc(F)cc1)/C(C)=N/O 95802904 166231707 /nfs/dbraw/zinc/23/17/07/166231707.db2.gz VYHCVEUJVXJGAO-NJHPPEEMSA-N 0 0 193.221 3.079 50 30 AGEARN CC(=O)C1=CC[C@H](C(C)(C)C)CC1 39648164 166236777 /nfs/dbraw/zinc/23/67/77/166236777.db2.gz QHZSAWXFJGDXFN-NSHDSACASA-N 0 0 180.291 3.348 50 30 AGEARN CC(=O)C1=CC[C@@H](C(C)(C)C)CC1 39648165 166237007 /nfs/dbraw/zinc/23/70/07/166237007.db2.gz QHZSAWXFJGDXFN-LLVKDONJSA-N 0 0 180.291 3.348 50 30 AGEARN CC(C)(/C=N/O)Sc1ccccc1 100079577 166337549 /nfs/dbraw/zinc/33/75/49/166337549.db2.gz SFHMSAMZXWRRMZ-DHZHZOJOSA-N 0 0 195.287 3.017 50 30 AGEARN CC(C)(C#N)C1CCCCC1 3075424 166337703 /nfs/dbraw/zinc/33/77/03/166337703.db2.gz WSFMYWWIDQSYLI-UHFFFAOYSA-N 0 0 151.253 3.116 50 30 in-vitro AGEARN CC(C)(C#N)CCCC(C)(C)C#N 1654101 166337815 /nfs/dbraw/zinc/33/78/15/166337815.db2.gz HLHZNKFMAKWWSK-UHFFFAOYSA-N 0 0 178.279 3.256 50 30 AGEARN CC(C)(C#N)c1cccc(Cl)c1 37934390 166340351 /nfs/dbraw/zinc/34/03/51/166340351.db2.gz IYJBBMPFLUJOPB-UHFFFAOYSA-N 0 0 179.650 3.141 50 30 AGEARN CC(C)(C#N)Sc1ccccc1 402000 166340400 /nfs/dbraw/zinc/34/04/00/166340400.db2.gz OJRPCVWVRBPDCN-UHFFFAOYSA-N 0 0 177.272 3.081 50 30 AGEARN CC(C)(C#N)c1ccc(Cl)cc1F 75934339 166340499 /nfs/dbraw/zinc/34/04/99/166340499.db2.gz FSFBPOMYJNWPGV-UHFFFAOYSA-N 0 0 197.640 3.280 50 30 in-vitro AGEARN CC(C)(C#N)Oc1ccc(Cl)cc1 162647 166340623 /nfs/dbraw/zinc/34/06/23/166340623.db2.gz JENFRDUXBGWJGH-UHFFFAOYSA-N 0 0 195.649 3.021 50 30 in-vitro AGEARN CC(C)(C#N)c1ccccc1Cl 44268954 166340820 /nfs/dbraw/zinc/34/08/20/166340820.db2.gz OLLIGTNPTVJPAX-UHFFFAOYSA-N 0 0 179.650 3.141 50 30 in-vitro AGEARN CC(C)(C#N)c1ccc(Cl)cc1 34278683 166341030 /nfs/dbraw/zinc/34/10/30/166341030.db2.gz GQOLYABRQATDOI-UHFFFAOYSA-N 0 0 179.650 3.141 50 30 in-vitro AGEARN CC(C)(C#N)CCc1ccccc1 36448149 166342105 /nfs/dbraw/zinc/34/21/05/166342105.db2.gz GPPPIEMCGLFONH-UHFFFAOYSA-N 0 0 173.259 3.169 50 30 AGEARN CC(C)(C#N)c1cccc(Cl)c1F 95883614 166342435 /nfs/dbraw/zinc/34/24/35/166342435.db2.gz VXGLXWGURZKZQJ-UHFFFAOYSA-N 0 0 197.640 3.280 50 30 in-vitro AGEARN CC(C)(C)C1CCC(C=O)CC1 31319561 166347335 /nfs/dbraw/zinc/34/73/35/166347335.db2.gz MXGRYXNVQNESIN-UHFFFAOYSA-N 0 0 168.280 3.038 50 30 AGEARN CC(C)(C)C1CCC(C#N)CC1 37245597 166347722 /nfs/dbraw/zinc/34/77/22/166347722.db2.gz UWGIZGGCJCFYKA-UHFFFAOYSA-N 0 0 165.280 3.362 50 30 AGEARN CC(C)(C)C1CCC(=NO)CC1 168848 166349174 /nfs/dbraw/zinc/34/91/74/166349174.db2.gz XIOIFAFSEIOPFO-UHFFFAOYSA-N 0 0 169.268 3.053 50 30 in-vitro AGEARN CC(C)(C)CNc1cccc(C#N)c1 41051114 166355055 /nfs/dbraw/zinc/35/50/55/166355055.db2.gz MPNBJQHGWJNHKE-UHFFFAOYSA-N 0 0 188.274 3.016 50 30 AGEARN CC(C)(C)[C@H](C#N)c1ccccc1 2163470 166379033 /nfs/dbraw/zinc/37/90/33/166379033.db2.gz NKSWQURKSGWQEL-LLVKDONJSA-N 0 0 173.259 3.340 50 30 AGEARN CC(C)(C)c1ccc(CS)cc1 4242216 166383349 /nfs/dbraw/zinc/38/33/49/166383349.db2.gz UIYKSYBJKIMANV-UHFFFAOYSA-N 0 0 180.316 3.414 50 30 in-vitro AGEARN CC(C)(C)c1ccc(CCC=O)cc1 2020457 166383688 /nfs/dbraw/zinc/38/36/88/166383688.db2.gz FZJUFJKVIYFBSY-UHFFFAOYSA-N 0 0 190.286 3.116 50 30 in-vitro AGEARN CC(C)(C)c1ccc(CC#N)cc1 1760302 166384665 /nfs/dbraw/zinc/38/46/65/166384665.db2.gz QKJPXROEIJPNHG-UHFFFAOYSA-N 0 0 173.259 3.050 50 30 in-vitro AGEARN CC(C)(C)c1cc2cc(C#N)ccc2[nH]1 1517828 166384696 /nfs/dbraw/zinc/38/46/96/166384696.db2.gz IELAFVPOSLQGEX-UHFFFAOYSA-N 0 0 198.269 3.337 50 30 in-vitro AGEARN CC(C)(CC=O)Sc1ccccc1 34599668 166392549 /nfs/dbraw/zinc/39/25/49/166392549.db2.gz HLZKHOYRKCMHSX-UHFFFAOYSA-N 0 0 194.299 3.146 50 30 AGEARN CC(C)CCC[C@H](C)CC=O 5758885 166438275 /nfs/dbraw/zinc/43/82/75/166438275.db2.gz UCSIFMPORANABL-JTQLQIEISA-N 0 0 156.269 3.038 50 30 endogenous,in-man AGEARN CC(C)CCC[C@@H](C)CCOCC#N 3130522 166439023 /nfs/dbraw/zinc/43/90/23/166439023.db2.gz KMRREFIPKHMHFU-GFCCVEGCSA-N 0 0 197.322 3.379 50 30 AGEARN CC(C)CCC[C@H](C)CCOCC#N 3130523 166440246 /nfs/dbraw/zinc/44/02/46/166440246.db2.gz KMRREFIPKHMHFU-LBPRGKRZSA-N 0 0 197.322 3.379 50 30 AGEARN CC(C)CCNc1ccc(C#N)cc1 19950886 166448163 /nfs/dbraw/zinc/44/81/63/166448163.db2.gz COWYXIYUWPNTTQ-UHFFFAOYSA-N 0 0 188.274 3.016 50 30 AGEARN CC(C)[C@@H]1CC(=O)C=C2CCCC[C@H]21 100742960 166584206 /nfs/dbraw/zinc/58/42/06/166584206.db2.gz RDSXSBDWUFIODU-OLZOCXBDSA-N 0 0 192.302 3.348 50 30 biogenic AGEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C#N 35606069 166588061 /nfs/dbraw/zinc/58/80/61/166588061.db2.gz AWVUYKHSNNYPOX-VWYCJHECSA-N 0 0 165.280 3.218 50 30 in-vitro AGEARN CC(C)[C@@](C)(C#N)Nc1ccccc1 163430 166594681 /nfs/dbraw/zinc/59/46/81/166594681.db2.gz JXCZPKCACQAWAO-GFCCVEGCSA-N 0 0 188.274 3.037 50 30 AGEARN CC(C)[C@H]1CC(=O)C=C2CCCC[C@H]21 2132734 166615737 /nfs/dbraw/zinc/61/57/37/166615737.db2.gz RDSXSBDWUFIODU-CHWSQXEVSA-N 0 0 192.302 3.348 50 30 biogenic AGEARN CC(C)c1ccc(CS)cc1 19803976 166632674 /nfs/dbraw/zinc/63/26/74/166632674.db2.gz YUXBVGWQUBQHOI-UHFFFAOYSA-N 0 0 166.289 3.240 50 30 in-vitro AGEARN CC/C(=N\O)c1ccc(C(C)C)cc1 373454 166655402 /nfs/dbraw/zinc/65/54/02/166655402.db2.gz YSDOOHWOJJPSIK-OUKQBFOZSA-N 0 0 191.274 3.398 50 30 AGEARN CC1(C)CC(=O)C2=CCCCC[C@H]21 39236795 166666810 /nfs/dbraw/zinc/66/68/10/166666810.db2.gz IAYXWISOBSVZIU-SNVBAGLBSA-N 0 0 178.275 3.102 50 30 AGEARN CCCCC/C(=N\O)c1ccccc1 4947999 166845850 /nfs/dbraw/zinc/84/58/50/166845850.db2.gz VJSWURAFVQDAGF-OUKQBFOZSA-N 0 0 191.274 3.445 50 30 AGEARN CCCCC(C=O)CCCC 2585411 166845912 /nfs/dbraw/zinc/84/59/12/166845912.db2.gz RACNVJFSQSOKGQ-UHFFFAOYSA-N 0 0 156.269 3.182 50 30 AGEARN CCCCC/C=C\CCC=O 4538403 166846303 /nfs/dbraw/zinc/84/63/03/166846303.db2.gz CWRKZMLUDFBPAO-SREVYHEPSA-N 0 0 154.253 3.102 50 30 endogenous,in-man AGEARN CCCCCC/C=C(\C)C(=O)OC 100008132 166847865 /nfs/dbraw/zinc/84/78/65/166847865.db2.gz DAXSUULAUCOUNV-MDZDMXLPSA-N 0 0 184.279 3.076 50 30 AGEARN CCCCCCC/C=C/C=C/CO 2560468 166849247 /nfs/dbraw/zinc/84/92/47/166849247.db2.gz RZDDYVXRTNDWOD-BNFZFUHLSA-N 0 0 182.307 3.452 50 30 AGEARN CCCCCCCC[C@@H](C)CO 100070375 166850076 /nfs/dbraw/zinc/85/00/76/166850076.db2.gz JZEUFFFBEMAJHS-LLVKDONJSA-N 0 0 172.312 3.365 50 30 in-vitro AGEARN CCCCCCCCSCCO 1640034 166850288 /nfs/dbraw/zinc/85/02/88/166850288.db2.gz KXPXKNBDCUOENF-UHFFFAOYSA-N 0 0 190.352 3.072 50 30 in-vitro AGEARN CCCCCCCSC 2000473 166850392 /nfs/dbraw/zinc/85/03/92/166850392.db2.gz FJDWJOQOEZRIDJ-UHFFFAOYSA-N 0 0 146.299 3.320 50 30 AGEARN CCCCCCCC[C@H]1CO1 1733907 166850933 /nfs/dbraw/zinc/85/09/33/166850933.db2.gz AAMHBRRZYSORSH-JTQLQIEISA-N 0 0 156.269 3.136 50 30 in-vitro AGEARN CCCCCCCC[C@H](C)CO 2504805 166851113 /nfs/dbraw/zinc/85/11/13/166851113.db2.gz JZEUFFFBEMAJHS-NSHDSACASA-N 0 0 172.312 3.365 50 30 in-vitro AGEARN CCCC[C@@H](CC)CC#N 1598508 166914206 /nfs/dbraw/zinc/91/42/06/166914206.db2.gz SNZMXYKDANOXRV-SECBINFHSA-N 0 0 139.242 3.116 50 30 AGEARN CCCNc1cc(Cl)ccc1C#N 36954563 167006194 /nfs/dbraw/zinc/00/61/94/167006194.db2.gz PHYMDIGNQHODNQ-UHFFFAOYSA-N 0 0 194.665 3.034 50 30 in-vitro AGEARN CCCOc1ccc(C#N)cc1Cl 36198484 167018210 /nfs/dbraw/zinc/01/82/10/167018210.db2.gz IYUPNWQVPPDJMQ-UHFFFAOYSA-N 0 0 195.649 3.000 50 30 AGEARN CCC[C@@H](C#N)c1ccccc1 2566249 167026025 /nfs/dbraw/zinc/02/60/25/167026025.db2.gz VIUPTAFHLRBHBO-NSHDSACASA-N 0 0 159.232 3.094 50 30 in-vitro AGEARN CCC[C@@H](C)Nc1cccc(C#N)c1 19922398 167036959 /nfs/dbraw/zinc/03/69/59/167036959.db2.gz BRARBYWUPVMIAR-SNVBAGLBSA-N 0 0 188.274 3.159 50 30 AGEARN CCC[C@@H](S)c1ccccc1 33975217 167050852 /nfs/dbraw/zinc/05/08/52/167050852.db2.gz AZPXVXMDTDJETJ-SNVBAGLBSA-N 0 0 166.289 3.458 50 30 AGEARN CCC[C@H](C#N)c1ccccc1 4578723 167061958 /nfs/dbraw/zinc/06/19/58/167061958.db2.gz VIUPTAFHLRBHBO-LLVKDONJSA-N 0 0 159.232 3.094 50 30 in-vitro AGEARN CCC[C@H](C)Nc1cccc(C#N)c1 19922401 167071718 /nfs/dbraw/zinc/07/17/18/167071718.db2.gz BRARBYWUPVMIAR-JTQLQIEISA-N 0 0 188.274 3.159 50 30 AGEARN CCC[C@H](S)c1ccccc1 33975216 167087416 /nfs/dbraw/zinc/08/74/16/167087416.db2.gz AZPXVXMDTDJETJ-JTQLQIEISA-N 0 0 166.289 3.458 50 30 AGEARN CCCc1ccc(C[C@H](C)C=O)cc1 2046165 167103637 /nfs/dbraw/zinc/10/36/37/167103637.db2.gz MYFZHVIROUHFHS-NSHDSACASA-N 0 0 190.286 3.017 50 30 in-vitro AGEARN CCCc1ccc(C[C@@H](C)C=O)cc1 1589921 167104264 /nfs/dbraw/zinc/10/42/64/167104264.db2.gz MYFZHVIROUHFHS-LLVKDONJSA-N 0 0 190.286 3.017 50 30 in-vitro AGEARN CC[C@@H](C#N)C1=CCCCCC1 1690131 167442477 /nfs/dbraw/zinc/44/24/77/167442477.db2.gz NAVKBVKCJAKWBK-JTQLQIEISA-N 0 0 163.264 3.427 50 30 AGEARN CC[C@@H](C)CNc1ccc(C#N)cc1 20091283 167458677 /nfs/dbraw/zinc/45/86/77/167458677.db2.gz HQMWIVCHJAQITB-SNVBAGLBSA-N 0 0 188.274 3.016 50 30 AGEARN CC[C@@H](C)Sc1ccc(C#N)cc1 19870131 167484898 /nfs/dbraw/zinc/48/48/98/167484898.db2.gz YZHQPTUFAUXWOY-SECBINFHSA-N 0 0 191.299 3.449 50 30 AGEARN CC[C@@H](C)[C@H](C#N)c1ccccc1 2159868 167487939 /nfs/dbraw/zinc/48/79/39/167487939.db2.gz JYDUUSGXNRLWKH-PWSUYJOCSA-N 0 0 173.259 3.340 50 30 AGEARN CC[C@@H](S)c1ccc(OC)cc1 20476629 167541393 /nfs/dbraw/zinc/54/13/93/167541393.db2.gz WTFMVZDFEONCPT-SNVBAGLBSA-N 0 0 182.288 3.076 50 30 AGEARN CC[C@H](C#N)c1ccc(Cl)cc1 19728893 167588364 /nfs/dbraw/zinc/58/83/64/167588364.db2.gz CPOQXAYHQYYHHU-MRVPVSSYSA-N 0 0 179.650 3.357 50 30 in-vitro AGEARN CC[C@H](C)Sc1ccc(C#N)cc1 19870132 167624478 /nfs/dbraw/zinc/62/44/78/167624478.db2.gz YZHQPTUFAUXWOY-VIFPVBQESA-N 0 0 191.299 3.449 50 30 AGEARN CC[C@H](C)c1ccc(/C(C)=N/O)cc1 5954059 167634561 /nfs/dbraw/zinc/63/45/61/167634561.db2.gz BNUYRVBOTLKZTD-CVZWZAMJSA-N 0 0 191.274 3.398 50 30 AGEARN CC[C@H](S)c1ccc(F)cc1 26515760 167673953 /nfs/dbraw/zinc/67/39/53/167673953.db2.gz FFWHKAMTGYJIPJ-VIFPVBQESA-N 0 0 170.252 3.207 50 30 AGEARN CO/N=C(\C)c1ccc2ccccc2c1 4567227 168075025 /nfs/dbraw/zinc/07/50/25/168075025.db2.gz UXILCQIEYGDOAG-GXDHUFHOSA-N 0 0 199.253 3.210 50 30 AGEARN CO[C@H](C#N)c1ccc2ccccc2c1 34216756 168212137 /nfs/dbraw/zinc/21/21/37/168212137.db2.gz JDVRUILJVSKUFH-CYBMUJFWSA-N 0 0 197.237 3.051 50 30 AGEARN COc1ccc2c(c1)CCC[C@H]2S 20476610 168261582 /nfs/dbraw/zinc/26/15/82/168261582.db2.gz FOFMXZZVRBGPSX-LLVKDONJSA-N 0 0 194.299 3.002 50 30 AGEARN COc1ccc2c(c1)CCC[C@@H]2S 20476609 168261704 /nfs/dbraw/zinc/26/17/04/168261704.db2.gz FOFMXZZVRBGPSX-NSHDSACASA-N 0 0 194.299 3.002 50 30 AGEARN CSc1ccc(CC#N)cc1Cl 91301425 168311282 /nfs/dbraw/zinc/31/12/82/168311282.db2.gz ITERPGPLGAMSND-UHFFFAOYSA-N 0 0 197.690 3.128 50 30 AGEARN C[C@@H](/N=C/C(F)F)c1ccccc1 2379595 168318250 /nfs/dbraw/zinc/31/82/50/168318250.db2.gz MOMZKLAUXURNPG-OREIZAMCSA-N 0 0 183.201 3.084 50 30 AGEARN C[C@@H](C#N)Sc1ccc(Cl)cc1 48102483 168323368 /nfs/dbraw/zinc/32/33/68/168323368.db2.gz CNELLFZIIMNSIN-ZETCQYMHSA-N 0 0 197.690 3.344 50 30 AGEARN C[C@@H](C#N)Sc1ccccc1Cl 32838757 168323544 /nfs/dbraw/zinc/32/35/44/168323544.db2.gz NXNMKBDHMVYQMH-ZETCQYMHSA-N 0 0 197.690 3.344 50 30 AGEARN C[C@@H](C#N)c1cccc(C(F)(F)F)c1 37245429 168323816 /nfs/dbraw/zinc/32/38/16/168323816.db2.gz HEMKYZFNRRHYHH-ZETCQYMHSA-N 0 0 199.175 3.332 50 30 AGEARN C[C@@H](C=O)c1ccc2ccccc2c1 34534293 168331750 /nfs/dbraw/zinc/33/17/50/168331750.db2.gz MJNMZHAZYDYGMQ-JTQLQIEISA-N 0 0 184.238 3.142 50 30 in-vitro AGEARN C[C@@H](CC#N)Nc1ccccc1Cl 32009114 168333605 /nfs/dbraw/zinc/33/36/05/168333605.db2.gz YBCDWNUFOQAATQ-QMMMGPOBSA-N 0 0 194.665 3.054 50 30 AGEARN C[C@@H](CC#N)c1cn(C)c2ccccc12 2541520 168334434 /nfs/dbraw/zinc/33/44/34/168334434.db2.gz JWGJENJOKQETPV-JTQLQIEISA-N 0 0 198.269 3.195 50 30 AGEARN C[C@@H](S)c1cc2ccccc2o1 20476617 168402570 /nfs/dbraw/zinc/40/25/70/168402570.db2.gz LAXVHYRTEAJBNA-SSDOTTSWSA-N 0 0 178.256 3.424 50 30 AGEARN C[C@@H](S)c1ccc(F)c(Cl)c1 26516431 168402628 /nfs/dbraw/zinc/40/26/28/168402628.db2.gz CSPBXNLFMWEQNN-RXMQYKEDSA-N 0 0 190.670 3.470 50 30 AGEARN C[C@H](C#N)Sc1ccc(Cl)cc1 48102487 168511276 /nfs/dbraw/zinc/51/12/76/168511276.db2.gz CNELLFZIIMNSIN-SSDOTTSWSA-N 0 0 197.690 3.344 50 30 AGEARN C[C@H](C#N)c1cccc(C(F)(F)F)c1 37245431 168512837 /nfs/dbraw/zinc/51/28/37/168512837.db2.gz HEMKYZFNRRHYHH-SSDOTTSWSA-N 0 0 199.175 3.332 50 30 AGEARN C[C@H](S)c1ccc(Cl)cc1 26515853 168588338 /nfs/dbraw/zinc/58/83/38/168588338.db2.gz PXILIQKXAPCUPZ-LURJTMIESA-N 0 0 172.680 3.331 50 30 in-vitro AGEARN Cc1cc(CS)c(CS)cc1C 162462 168758446 /nfs/dbraw/zinc/75/84/46/168758446.db2.gz NNGQXIUDFKIVKI-UHFFFAOYSA-N 0 0 198.356 3.163 50 30 in-vitro AGEARN Cc1ccc(-c2ccc(C#N)o2)cc1 407613 168794109 /nfs/dbraw/zinc/79/41/09/168794109.db2.gz IAWRWIWGBULZPW-UHFFFAOYSA-N 0 0 183.210 3.127 50 30 in-vitro AGEARN Cc1ccc(/N=C/c2ccco2)cc1 101133919 168797864 /nfs/dbraw/zinc/79/78/64/168797864.db2.gz DGEJSIQDHCQUSU-UKTHLTGXSA-N 0 0 185.226 3.339 50 30 AGEARN Cc1ccc(C)c([C@@H](C)S)c1 34957604 168804867 /nfs/dbraw/zinc/80/48/67/168804867.db2.gz NVGZODPNMBTWSK-SECBINFHSA-N 0 0 166.289 3.294 50 30 AGEARN Cc1ccc(C)c([C@H](C)S)c1 34957605 168806077 /nfs/dbraw/zinc/80/60/77/168806077.db2.gz NVGZODPNMBTWSK-VIFPVBQESA-N 0 0 166.289 3.294 50 30 AGEARN Cc1ccc(C)c(S[C@@H](C)C#N)c1 48403083 168806138 /nfs/dbraw/zinc/80/61/38/168806138.db2.gz AMHHTJQEYJNJND-JTQLQIEISA-N 0 0 191.299 3.308 50 30 AGEARN Cc1ccc(CC(C)(C)C#N)cc1 49804135 168810086 /nfs/dbraw/zinc/81/00/86/168810086.db2.gz JRWQWHLMLRRZGT-UHFFFAOYSA-N 0 0 173.259 3.087 50 30 AGEARN Cc1ccc(SCCC#N)cc1 1577224 168833837 /nfs/dbraw/zinc/83/38/37/168833837.db2.gz UAYGYWCMHLUBCP-UHFFFAOYSA-N 0 0 177.272 3.001 50 30 AGEARN Cc1ccc(S[C@@H](C)C#N)cc1C 32954460 168834038 /nfs/dbraw/zinc/83/40/38/168834038.db2.gz NGQHPGXNYKSETG-JTQLQIEISA-N 0 0 191.299 3.308 50 30 AGEARN Cc1ccc([C@@H](C)S)cc1C 26515687 168834634 /nfs/dbraw/zinc/83/46/34/168834634.db2.gz UFSMVZNXMUXXJO-SECBINFHSA-N 0 0 166.289 3.294 50 30 AGEARN Cc1ccc([C@@H](C)S)s1 26515584 168835977 /nfs/dbraw/zinc/83/59/77/168835977.db2.gz UHZUBMKXFQPKDJ-ZCFIWIBFSA-N 0 0 158.291 3.047 50 30 AGEARN Cc1ccc([C@H](C#N)C(C)C)cc1 8550488 168838444 /nfs/dbraw/zinc/83/84/44/168838444.db2.gz SRXSTBQSNGRISM-GFCCVEGCSA-N 0 0 173.259 3.258 50 30 in-vitro AGEARN Cc1ccc([C@H](C)S)c(C)c1 34957584 168841102 /nfs/dbraw/zinc/84/11/02/168841102.db2.gz RLRLDBQUUIKFLI-VIFPVBQESA-N 0 0 166.289 3.294 50 30 AGEARN Cc1ccc([C@H](C)S)s1 26515586 168841155 /nfs/dbraw/zinc/84/11/55/168841155.db2.gz UHZUBMKXFQPKDJ-LURJTMIESA-N 0 0 158.291 3.047 50 30 AGEARN Cc1ccc2ccc(C#N)cc2c1 44127143 168853322 /nfs/dbraw/zinc/85/33/22/168853322.db2.gz XEJYIXSQJAMFDO-UHFFFAOYSA-N 0 0 167.211 3.020 50 30 AGEARN Cc1ccccc1/N=C/c1ccc[nH]1 102885928 168882701 /nfs/dbraw/zinc/88/27/01/168882701.db2.gz LEFRYIDABTZPPH-NTEUORMPSA-N 0 0 184.242 3.074 50 30 AGEARN Cc1csc2ccc(C#N)cc12 2548709 168922360 /nfs/dbraw/zinc/92/23/60/168922360.db2.gz ZTQCBMORZGYXEV-UHFFFAOYSA-N 0 0 173.240 3.081 50 30 in-vitro AGEARN Cc1oc(-c2ccccc2)cc1C#N 3164876 169008302 /nfs/dbraw/zinc/00/83/02/169008302.db2.gz NNQFNQXAGPIWAQ-UHFFFAOYSA-N 0 0 183.210 3.127 50 30 in-vitro AGEARN FC(F)(F)CCCCCS 71792180 169071128 /nfs/dbraw/zinc/07/11/28/169071128.db2.gz VGKLEAKHGYTALD-UHFFFAOYSA-N 0 0 172.215 3.039 50 30 AGEARN FC(F)(F)c1ccc(CS)cc1 4244658 169073051 /nfs/dbraw/zinc/07/30/51/169073051.db2.gz SLLFVTOOYVXCPG-UHFFFAOYSA-N 0 0 192.205 3.135 50 30 in-vitro AGEARN FC(F)(F)c1cccc(CS)c1 4244652 169073089 /nfs/dbraw/zinc/07/30/89/169073089.db2.gz CQIQWIMXCPTQPJ-UHFFFAOYSA-N 0 0 192.205 3.135 50 30 in-vitro AGEARN N#CC1CCC(c2ccccc2)CC1 34089736 169093142 /nfs/dbraw/zinc/09/31/42/169093142.db2.gz ZBTVTAHVQRAIMW-UHFFFAOYSA-N 0 0 185.270 3.484 50 30 in-vitro AGEARN N#CCCSc1ccc(Cl)cc1 2163510 169094536 /nfs/dbraw/zinc/09/45/36/169094536.db2.gz SECQTJKHIJFJCU-UHFFFAOYSA-N 0 0 197.690 3.346 50 30 AGEARN N#CCCc1cccc(C(F)(F)F)c1 2540452 169094963 /nfs/dbraw/zinc/09/49/63/169094963.db2.gz WQFANOZTLIFBLX-UHFFFAOYSA-N 0 0 199.175 3.162 50 30 in-vitro AGEARN N#CCCc1c(O)ccc2ccccc12 1867064 169095503 /nfs/dbraw/zinc/09/55/03/169095503.db2.gz KMFUGGDHCILVAX-UHFFFAOYSA-N 0 0 197.237 3.002 50 30 AGEARN N#CCSCc1ccc(Cl)cc1 20457939 169100095 /nfs/dbraw/zinc/10/00/95/169100095.db2.gz JMUXEZCHNRYQJU-UHFFFAOYSA-N 0 0 197.690 3.097 50 30 AGEARN N#CCSc1ccc2ccccc2c1 1641116 169100457 /nfs/dbraw/zinc/10/04/57/169100457.db2.gz PFMHSJMACRLMEX-UHFFFAOYSA-N 0 0 199.278 3.455 50 30 AGEARN N#CCc1cc(Cl)cc(Cl)c1 39269046 169101902 /nfs/dbraw/zinc/10/19/02/169101902.db2.gz DLAKEJZPXICNSC-UHFFFAOYSA-N 0 0 186.041 3.059 50 30 AGEARN N#CCc1ccc(-c2ccccc2)cc1 1704884 169102060 /nfs/dbraw/zinc/10/20/60/169102060.db2.gz HSZCNGTZJWZAMF-UHFFFAOYSA-N 0 0 193.249 3.420 50 30 AGEARN N#CCc1cc(Cl)ccc1Cl 408140 169102745 /nfs/dbraw/zinc/10/27/45/169102745.db2.gz RLUBZPCKOYSHNQ-UHFFFAOYSA-N 0 0 186.041 3.059 50 30 in-vitro AGEARN N#CCc1ccccc1-c1ccccc1 1578103 169103587 /nfs/dbraw/zinc/10/35/87/169103587.db2.gz WVYPDPJNPRIPPW-UHFFFAOYSA-N 0 0 193.249 3.420 50 30 in-vitro AGEARN N#CCc1ccc(Cl)cc1Cl 164084 169104216 /nfs/dbraw/zinc/10/42/16/169104216.db2.gz VJARIBGMDPJLCL-UHFFFAOYSA-N 0 0 186.041 3.059 50 30 in-vitro AGEARN N#CCc1ccc(F)c2ccccc12 44368308 169104326 /nfs/dbraw/zinc/10/43/26/169104326.db2.gz PXWLZRAFDAJEDV-UHFFFAOYSA-N 0 0 185.201 3.045 50 30 in-vitro AGEARN N#CCc1ccc(Cl)c(Cl)c1 164770 169104387 /nfs/dbraw/zinc/10/43/87/169104387.db2.gz QWZNCAFWRZZJMA-UHFFFAOYSA-N 0 0 186.041 3.059 50 30 AGEARN N#CCc1cccc(Cl)c1Cl 334880 169104629 /nfs/dbraw/zinc/10/46/29/169104629.db2.gz CZLINJDTCHACEH-UHFFFAOYSA-N 0 0 186.041 3.059 50 30 in-vitro AGEARN N#C[C@@H]1CCCc2ccc(Cl)cc21 41205797 169107874 /nfs/dbraw/zinc/10/78/74/169107874.db2.gz SVCRWRSSCOMYOV-VIFPVBQESA-N 0 0 191.661 3.283 50 30 AGEARN N#C[C@@H]1CCCc2c1[nH]c1ccccc21 6658058 169108160 /nfs/dbraw/zinc/10/81/60/169108160.db2.gz NNCKFXSLMOOHLT-VIFPVBQESA-N 0 0 196.253 3.111 50 30 AGEARN N#C[C@@H]1CC[C@H]2CCCC[C@@]2(C#N)C1 25625624 169108363 /nfs/dbraw/zinc/10/83/63/169108363.db2.gz VAMLGOAXGIIFTL-UTUOFQBUSA-N 0 0 188.274 3.010 50 30 AGEARN N#C[C@@H]1CC[C@@H]2CCCC[C@@]2(C#N)C1 4829650 169108495 /nfs/dbraw/zinc/10/84/95/169108495.db2.gz VAMLGOAXGIIFTL-WOPDTQHZSA-N 0 0 188.274 3.010 50 30 AGEARN N#C[C@@H]1CC[C@H]2CCCC[C@]2(C#N)C1 43760936 169108587 /nfs/dbraw/zinc/10/85/87/169108587.db2.gz VAMLGOAXGIIFTL-IJLUTSLNSA-N 0 0 188.274 3.010 50 30 AGEARN N#C[C@@H]1CC[C@@H]2CCCC[C@]2(C#N)C1 4829648 169108765 /nfs/dbraw/zinc/10/87/65/169108765.db2.gz VAMLGOAXGIIFTL-GRYCIOLGSA-N 0 0 188.274 3.010 50 30 AGEARN N#C[C@@H]1C[C@@]23CC=CC[C@@]12CCCC3 101036487 169110076 /nfs/dbraw/zinc/11/00/76/169110076.db2.gz LYZHNHJTUHTCLW-RWMBFGLXSA-N 0 0 187.286 3.427 50 30 AGEARN N#C[C@@H]1C[C@]23CC=CC[C@]12CCCC3 230110048 169110461 /nfs/dbraw/zinc/11/04/61/169110461.db2.gz LYZHNHJTUHTCLW-XQQFMLRXSA-N 0 0 187.286 3.427 50 30 AGEARN N#C[C@H]1CCCc2ccc(Cl)cc21 41205798 169111652 /nfs/dbraw/zinc/11/16/52/169111652.db2.gz SVCRWRSSCOMYOV-SECBINFHSA-N 0 0 191.661 3.283 50 30 AGEARN N#C[C@H]1CCCc2c1[nH]c1ccccc21 6658059 169111971 /nfs/dbraw/zinc/11/19/71/169111971.db2.gz NNCKFXSLMOOHLT-SECBINFHSA-N 0 0 196.253 3.111 50 30 AGEARN N#Cc1c(Cl)cc(F)cc1Cl 98095418 169114059 /nfs/dbraw/zinc/11/40/59/169114059.db2.gz UAOCIVQQKRQKRF-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#Cc1c(Cl)ccc(Cl)c1F 38529762 169114308 /nfs/dbraw/zinc/11/43/08/169114308.db2.gz KMFBXAUBFQGZAW-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#Cc1cc(Cl)cc(F)c1Cl 257967100 169116408 /nfs/dbraw/zinc/11/64/08/169116408.db2.gz CMOXSLNGSIHEOR-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#Cc1cc(F)cc(-c2ccccc2)c1 47207445 169116710 /nfs/dbraw/zinc/11/67/10/169116710.db2.gz CWWIHXBPWBQZNC-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN N#Cc1cc(F)c(Cl)c(Cl)c1 71792961 169116930 /nfs/dbraw/zinc/11/69/30/169116930.db2.gz WYOMVONBBWJBHB-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#Cc1cc(F)cc(Cl)c1Cl 67794661 169117217 /nfs/dbraw/zinc/11/72/17/169117217.db2.gz LVFCLRHSLYZNKL-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#Cc1cc(Cl)c(F)c(Cl)c1 31176476 169117383 /nfs/dbraw/zinc/11/73/83/169117383.db2.gz RIOPZMHLYZUNFX-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 in-vitro AGEARN N#Cc1cc(F)c(Cl)cc1Cl 12359219 169117523 /nfs/dbraw/zinc/11/75/23/169117523.db2.gz XZBZWBDTFUFZSU-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 in-vitro AGEARN N#Cc1cc2cc(Cl)ccc2s1 52507871 169119024 /nfs/dbraw/zinc/11/90/24/169119024.db2.gz LEIZUMNQYDLPMJ-UHFFFAOYSA-N 0 0 193.658 3.426 50 30 AGEARN N#Cc1ccc(-c2ccccc2)cc1F 3883317 169119454 /nfs/dbraw/zinc/11/94/54/169119454.db2.gz GORYKZHNAWEFBP-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN N#Cc1ccc(-c2cccc(F)c2)cc1 1259130 169119595 /nfs/dbraw/zinc/11/95/95/169119595.db2.gz UYVGIYZVAXQZQD-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN N#Cc1ccc(-c2ccccc2)cc1 1720496 169119881 /nfs/dbraw/zinc/11/98/81/169119881.db2.gz BPMBNLJJRKCCRT-UHFFFAOYSA-N 0 0 179.222 3.225 50 30 in-vitro AGEARN N#Cc1ccc(-c2ccsc2)cc1 4299211 169120365 /nfs/dbraw/zinc/12/03/65/169120365.db2.gz GRAMVGQZHXAXHP-UHFFFAOYSA-N 0 0 185.251 3.287 50 30 in-vitro AGEARN N#Cc1ccc(-c2cccs2)s1 108165 169120572 /nfs/dbraw/zinc/12/05/72/169120572.db2.gz ANARYBGZNUMARH-UHFFFAOYSA-N 0 0 191.280 3.348 50 30 in-vitro AGEARN N#Cc1ccc(-c2ccc(F)cc2)cc1 1257821 169120596 /nfs/dbraw/zinc/12/05/96/169120596.db2.gz URIGWZMDTRKUSJ-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN N#Cc1ccc(Cc2ccccc2)cc1 6096661 169121141 /nfs/dbraw/zinc/12/11/41/169121141.db2.gz CPRFNWUIJASATH-UHFFFAOYSA-N 0 0 193.249 3.149 50 30 AGEARN N#Cc1ccc(Cl)c(Cl)c1F 67802848 169122225 /nfs/dbraw/zinc/12/22/25/169122225.db2.gz ZQUPFWQQQMEVTL-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#Cc1ccc(Cl)c(F)c1Cl 16158185 169122263 /nfs/dbraw/zinc/12/22/63/169122263.db2.gz QWGPQHZYZNHITN-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 in-vitro AGEARN N#Cc1ccc(Nc2ccccc2)cc1 19867408 169122731 /nfs/dbraw/zinc/12/27/31/169122731.db2.gz CDJDZWDNBFIGKY-UHFFFAOYSA-N 0 0 194.237 3.302 50 30 in-vitro AGEARN N#Cc1cccc(Oc2ccccc2)c1 4105333 169124044 /nfs/dbraw/zinc/12/40/44/169124044.db2.gz IBUQEIIFTPFARK-UHFFFAOYSA-N 0 0 195.221 3.351 50 30 AGEARN N#Cc1ccccc1-c1ccc(F)cc1 1259260 169125434 /nfs/dbraw/zinc/12/54/34/169125434.db2.gz BAFJHQIZMFHPER-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN N#Cc1ccccc1-c1cccs1 16945856 169125470 /nfs/dbraw/zinc/12/54/70/169125470.db2.gz NPFMSBYLFMDFFE-UHFFFAOYSA-N 0 0 185.251 3.287 50 30 AGEARN N#Cc1ccccc1-c1ccccc1 2169733 169125651 /nfs/dbraw/zinc/12/56/51/169125651.db2.gz WLPATYNQCGVFFH-UHFFFAOYSA-N 0 0 179.222 3.225 50 30 in-vitro AGEARN N#Cc1ccccc1-c1cccc(F)c1 1258852 169125948 /nfs/dbraw/zinc/12/59/48/169125948.db2.gz TWLRDJROKMCJIU-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN O/N=C1/CCCC[C@H]1c1ccccc1 102314811 169314354 /nfs/dbraw/zinc/31/43/54/169314354.db2.gz KEZSUWLEVRELGQ-IBPBOOLHSA-N 0 0 189.258 3.174 50 30 AGEARN O/N=C/c1ccc(-c2ccccc2)cc1 100315247 169314379 /nfs/dbraw/zinc/31/43/79/169314379.db2.gz OUNAWNXTMKAPFT-GXDHUFHOSA-N 0 0 197.237 3.162 50 30 AGEARN O/N=C1/CCCC[C@@H]1c1ccccc1 102314808 169314419 /nfs/dbraw/zinc/31/44/19/169314419.db2.gz KEZSUWLEVRELGQ-LPJIALBHSA-N 0 0 189.258 3.174 50 30 AGEARN O/N=C1\CCCCC2=CC=CC=C1C2 43761819 169314538 /nfs/dbraw/zinc/31/45/38/169314538.db2.gz BPOAKTAVEUGPQT-OUKQBFOZSA-N 0 0 189.258 3.203 50 30 AGEARN O=C1C=CC23CCCCC12CCCC3 44143768 169366355 /nfs/dbraw/zinc/36/63/55/169366355.db2.gz LTUYNGRMXRZJAW-UHFFFAOYSA-N 0 0 190.286 3.246 50 30 AGEARN O=C1CCCC/C1=C/c1ccccc1 1728368 169370424 /nfs/dbraw/zinc/37/04/24/169370424.db2.gz VCDPHYIZVFJQCD-BENRWUELSA-N 0 0 186.254 3.213 50 30 in-vitro AGEARN O=C1CCCC/C1=C\c1cccs1 4218599 169370605 /nfs/dbraw/zinc/37/06/05/169370605.db2.gz AQZVRJWUZNZOFM-CMDGGOBGSA-N 0 0 192.283 3.275 50 30 AGEARN O=C1CCCC/C1=C\c1ccccc1 1728367 169370933 /nfs/dbraw/zinc/37/09/33/169370933.db2.gz VCDPHYIZVFJQCD-ZRDIBKRKSA-N 0 0 186.254 3.213 50 30 AGEARN O=C1CCCC/C1=C/c1cccs1 35731340 169371111 /nfs/dbraw/zinc/37/11/11/169371111.db2.gz AQZVRJWUZNZOFM-HJWRWDBZSA-N 0 0 192.283 3.275 50 30 AGEARN O=CC1CCC(c2ccccc2)CC1 21984644 169395660 /nfs/dbraw/zinc/39/56/60/169395660.db2.gz IMLXMWDBBUJWOV-UHFFFAOYSA-N 0 0 188.270 3.159 50 30 in-vitro AGEARN O=CC(c1ccccc1)c1ccccc1 1583754 169395956 /nfs/dbraw/zinc/39/59/56/169395956.db2.gz HLLGFGBLKOIZOM-UHFFFAOYSA-N 0 0 196.249 3.017 50 30 in-vitro AGEARN O=CCc1ccc(-c2ccccc2)cc1 2581188 169397556 /nfs/dbraw/zinc/39/75/56/169397556.db2.gz OIDMZCMVYZLDLI-UHFFFAOYSA-N 0 0 196.249 3.095 50 30 in-vitro AGEARN SCc1c(Cl)cccc1Cl 26516486 169463549 /nfs/dbraw/zinc/46/35/49/169463549.db2.gz MRYKGHAIIFWEEQ-UHFFFAOYSA-N 0 0 193.098 3.423 50 30 in-vitro AGEARN [N-]=[N+]=Nc1cccc2cnccc12 37373298 169469115 /nfs/dbraw/zinc/46/91/15/169469115.db2.gz QGSWHVLSSSEOSN-UHFFFAOYSA-N 0 0 170.175 3.177 50 30 in-vitro AGEARN [N-]=[N+]=Nc1cccc2ncccc12 31430125 169469294 /nfs/dbraw/zinc/46/92/94/169469294.db2.gz SLDBUWKWILPLJF-UHFFFAOYSA-N 0 0 170.175 3.177 50 30 in-vitro AGEARN [N-]=[N+]=Nc1cnc2ccccc2c1 39212423 169469479 /nfs/dbraw/zinc/46/94/79/169469479.db2.gz CFIHQMVJDWKMMI-UHFFFAOYSA-N 0 0 170.175 3.177 50 30 AGEARN c1ccc(-c2ccc([C@@H]3CO3)cc2)cc1 6116737 169474679 /nfs/dbraw/zinc/47/46/79/169474679.db2.gz KLLPVNAKBNBWMY-AWEZNQCLSA-N 0 0 196.249 3.425 50 30 AGEARN Cc1ccc2[nH]c3c(c2c1)CC[C@H]3C#N 433393 170995195 /nfs/dbraw/zinc/99/51/95/170995195.db2.gz WWDMOHMEKFGVHT-VIFPVBQESA-N 0 0 196.253 3.030 50 30 AGEARN Cc1ccc2[nH]c3c(c2c1)CC[C@@H]3C#N 433392 170995244 /nfs/dbraw/zinc/99/52/44/170995244.db2.gz WWDMOHMEKFGVHT-SECBINFHSA-N 0 0 196.253 3.030 50 30 AGEARN N#CC1(c2ccccc2)CCCC1 1561968 170997359 /nfs/dbraw/zinc/99/73/59/170997359.db2.gz GDXMFFGTPGAGGX-UHFFFAOYSA-N 0 0 171.243 3.022 50 30 in-vitro AGEARN CCCCCCCC 1529191 170997498 /nfs/dbraw/zinc/99/74/98/170997498.db2.gz TVMXDCGIABBOFY-UHFFFAOYSA-N 0 0 114.232 3.367 50 30 endogenous,in-man AGEARN CCCCCCCCCCO 1529247 170997698 /nfs/dbraw/zinc/99/76/98/170997698.db2.gz MWKFXSUHUHTGQN-UHFFFAOYSA-N 0 0 158.285 3.119 50 30 endogenous,in-man AGEARN C=CC(=C)CCC=C(C)C 1530331 170997746 /nfs/dbraw/zinc/99/77/46/170997746.db2.gz UAHWPYUMFXYFJY-UHFFFAOYSA-N 0 0 136.238 3.475 50 30 endogenous,in-man AGEARN CCCCCCCC(=O)N(CC)CC 1672905 170999932 /nfs/dbraw/zinc/99/99/32/170999932.db2.gz FHJRFIYKPIXQNQ-UHFFFAOYSA-N 0 0 199.338 3.215 50 30 AGEARN CC(C)(C)C(=O)/C=C/c1ccccc1 1686402 171000537 /nfs/dbraw/zinc/00/05/37/171000537.db2.gz YHFHIZDYJXYXOJ-MDZDMXLPSA-N 0 0 188.270 3.315 50 30 AGEARN CCCCCCCCCC=O 1693270 171000859 /nfs/dbraw/zinc/00/08/59/171000859.db2.gz KSMVZQYAVGTKIV-UHFFFAOYSA-N 0 0 156.269 3.326 50 30 endogenous,in-man AGEARN CCCCCCCCF 1690979 171000949 /nfs/dbraw/zinc/00/09/49/171000949.db2.gz DHIVLKMGKIZOHF-UHFFFAOYSA-N 0 0 132.222 3.316 50 30 in-vitro AGEARN CCCCCCCCCC(=O)N(C)C 1718165 171001668 /nfs/dbraw/zinc/00/16/68/171001668.db2.gz HNXNKTMIVROLTK-UHFFFAOYSA-N 0 0 199.338 3.215 50 30 AGEARN CC(C)CC(=O)/C=C/c1ccccc1 1718619 171002186 /nfs/dbraw/zinc/00/21/86/171002186.db2.gz LLVCDRTZBYXKII-CMDGGOBGSA-N 0 0 188.270 3.315 50 30 AGEARN O=C1C=Cc2cccc3cccc1c23 1744968 171002436 /nfs/dbraw/zinc/00/24/36/171002436.db2.gz WWBGWPHHLRSTFI-UHFFFAOYSA-N 0 0 180.206 3.049 50 30 AGEARN CCCCCCCC/C=C/CO 1850492 171002682 /nfs/dbraw/zinc/00/26/82/171002682.db2.gz SKBIQKQBLQHOSU-MDZDMXLPSA-N 0 0 170.296 3.286 50 30 endogenous,in-man AGEARN CC#CCCCCCCC 1841277 171002805 /nfs/dbraw/zinc/00/28/05/171002805.db2.gz RWDDSTHSVISBEA-UHFFFAOYSA-N 0 0 138.254 3.370 50 30 in-vitro AGEARN CCC#CCCCCCC 1841276 171002809 /nfs/dbraw/zinc/00/28/09/171002809.db2.gz JUWXVJKQNKKRLD-UHFFFAOYSA-N 0 0 138.254 3.370 50 30 AGEARN CCCCCCCCCC#CCO 2023235 171003692 /nfs/dbraw/zinc/00/36/92/171003692.db2.gz SOUKGGXCKPWFMZ-UHFFFAOYSA-N 0 0 182.307 3.123 50 30 in-vitro AGEARN CCCCCCCCC(C)=O 2031407 171004031 /nfs/dbraw/zinc/00/40/31/171004031.db2.gz ZAJNGDIORYACQU-UHFFFAOYSA-N 0 0 156.269 3.326 50 30 endogenous,in-man AGEARN CCCCCCCC(=O)CC 2040169 171004056 /nfs/dbraw/zinc/00/40/56/171004056.db2.gz XJLDYKIEURAVBW-UHFFFAOYSA-N 0 0 156.269 3.326 50 30 endogenous,in-man AGEARN CC(C)(C)[C@@H](C#N)c1ccccc1 2163469 171004620 /nfs/dbraw/zinc/00/46/20/171004620.db2.gz NKSWQURKSGWQEL-NSHDSACASA-N 0 0 173.259 3.340 50 30 AGEARN N#CCCCC1CCCCC1 2162323 171004920 /nfs/dbraw/zinc/00/49/20/171004920.db2.gz IUQQLRKTOFNJPZ-UHFFFAOYSA-N 0 0 151.253 3.261 50 30 in-vitro AGEARN CCCCCCCCC(OC)OC 2168243 171004940 /nfs/dbraw/zinc/00/49/40/171004940.db2.gz LYLVOCPDQAOQKL-UHFFFAOYSA-N 0 0 188.311 3.356 50 30 endogenous,in-man AGEARN N#CCCCCC[C@H]1CCCC(=O)C1 2514094 171005967 /nfs/dbraw/zinc/00/59/67/171005967.db2.gz HRTVFXYIYSTTLL-NSHDSACASA-N 0 0 193.290 3.220 50 30 AGEARN N#Cc1c(F)ccc(Cl)c1Cl 2527801 171006846 /nfs/dbraw/zinc/00/68/46/171006846.db2.gz PISOOQLALMAJRE-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN Cc1ccc(C#N)c2ccccc12 2571855 171008173 /nfs/dbraw/zinc/00/81/73/171008173.db2.gz XDIWTJZAYBYKHM-UHFFFAOYSA-N 0 0 167.211 3.020 50 30 in-vitro AGEARN N#Cc1c(F)cc(Cl)cc1Cl 67802839 171009826 /nfs/dbraw/zinc/00/98/26/171009826.db2.gz HFZFDUUDVLMSPE-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#CC(c1ccccc1)c1ccccc1 3860898 171010301 /nfs/dbraw/zinc/01/03/01/171010301.db2.gz NEBPTMCRLHKPOB-UHFFFAOYSA-N 0 0 193.249 3.342 50 30 in-vitro AGEARN O=C(/C=C/c1ccccc1)c1ccco1 4280963 171011750 /nfs/dbraw/zinc/01/17/50/171011750.db2.gz QHSCPZNCMULPEF-CMDGGOBGSA-N 0 0 198.221 3.176 50 30 AGEARN N#Cc1cccc(-c2ccsc2)c1 4299210 171012300 /nfs/dbraw/zinc/01/23/00/171012300.db2.gz MKZPBPRNMKZQIT-UHFFFAOYSA-N 0 0 185.251 3.287 50 30 AGEARN CC/C=C\CC1=C(C)CCC1=O 4467398 171012824 /nfs/dbraw/zinc/01/28/24/171012824.db2.gz XMLSXPIVAXONDL-PLNGDYQASA-N 0 0 164.248 3.022 50 30 endogenous,in-man AGEARN O=C(/C=C/c1ccco1)c1ccccc1 4342428 171013044 /nfs/dbraw/zinc/01/30/44/171013044.db2.gz BVAGSGSYUAOFPJ-CMDGGOBGSA-N 0 0 198.221 3.176 50 30 AGEARN N#Cc1ccc2oc3ccccc3c2c1 4798279 171014088 /nfs/dbraw/zinc/01/40/88/171014088.db2.gz JMLMVVOQPAPVOQ-UHFFFAOYSA-N 0 0 193.205 3.458 50 30 AGEARN O=C(/C=C/c1ccoc1)c1ccccc1 5515464 171017327 /nfs/dbraw/zinc/01/73/27/171017327.db2.gz SZXYNCIHDTYDIG-VOTSOKGWSA-N 0 0 198.221 3.176 50 30 AGEARN CC/C=C/CCCCCCC=O 5761883 171018467 /nfs/dbraw/zinc/01/84/67/171018467.db2.gz DWQXOILNGUCNSH-ONEGZZNKSA-N 0 0 168.280 3.492 50 30 AGEARN N#Cc1cccc(-c2ccccc2)c1 5934590 171019023 /nfs/dbraw/zinc/01/90/23/171019023.db2.gz SYHJILPZUNKNHQ-UHFFFAOYSA-N 0 0 179.222 3.225 50 30 in-vitro AGEARN SCCCCCCCCS 12358644 171024990 /nfs/dbraw/zinc/02/49/90/171024990.db2.gz PGTWZHXOSWQKCY-UHFFFAOYSA-N 0 0 178.366 3.187 50 30 endogenous,in-man AGEARN N#Cc1ccccc1Oc1ccccc1 12370408 171025637 /nfs/dbraw/zinc/02/56/37/171025637.db2.gz BNVCOVNARIQBEO-UHFFFAOYSA-N 0 0 195.221 3.351 50 30 in-vitro AGEARN N#C[C@H](c1ccccc1)C1CCCC1 12375958 171025737 /nfs/dbraw/zinc/02/57/37/171025737.db2.gz GLLGDXIKHKJEBV-CYBMUJFWSA-N 0 0 185.270 3.484 50 30 AGEARN N#C[C@@H](c1ccccc1)C1CCCC1 12375959 171025827 /nfs/dbraw/zinc/02/58/27/171025827.db2.gz GLLGDXIKHKJEBV-ZDUSSCGKSA-N 0 0 185.270 3.484 50 30 AGEARN CC(C)/N=C(/Cl)c1cccs1 12583035 171026474 /nfs/dbraw/zinc/02/64/74/171026474.db2.gz XHZPNTWNMFCOPV-CSKARUKUSA-N 0 0 187.695 3.142 50 30 AGEARN CC(C)/N=C(/Cl)c1ccccc1 12579001 171026602 /nfs/dbraw/zinc/02/66/02/171026602.db2.gz TTXCYBZMLPRJAS-ZRDIBKRKSA-N 0 0 181.666 3.080 50 30 AGEARN CCC/C=N/c1ccccc1 16892320 171031209 /nfs/dbraw/zinc/03/12/09/171031209.db2.gz LPXPSTWBTULMJE-PKNBQFBNSA-N 0 0 147.221 3.189 50 30 AGEARN CC(C)CC(=O)/C=C\c1ccccc1 17146036 171031223 /nfs/dbraw/zinc/03/12/23/171031223.db2.gz LLVCDRTZBYXKII-HJWRWDBZSA-N 0 0 188.270 3.315 50 30 AGEARN CC(C)=CCC/C(C)=C/C=N/O 17210574 171031409 /nfs/dbraw/zinc/03/14/09/171031409.db2.gz LXFKDMGMYAHNAQ-AMMQDNIMSA-N 0 0 167.252 3.139 50 30 in-vitro AGEARN CC1(C)[C@@H]2C[C@H]1CC[C@]2(C)S 17004078 171031536 /nfs/dbraw/zinc/03/15/36/171031536.db2.gz ZPUCQOXKFCVYGL-WEDXCCLWSA-N 0 0 170.321 3.131 50 30 endogenous,in-man AGEARN CCC(/C=C1\CCCCC1=O)CC 17322474 171032248 /nfs/dbraw/zinc/03/22/48/171032248.db2.gz TZLYHTNSBQIYQA-PKNBQFBNSA-N 0 0 180.291 3.492 50 30 in-vitro AGEARN CC(C)(C)Sc1ccc(C#N)cc1 19870138 171036595 /nfs/dbraw/zinc/03/65/95/171036595.db2.gz CJZBMYCTJNARBE-UHFFFAOYSA-N 0 0 191.299 3.449 50 30 in-vitro AGEARN S[C@H](c1ccccc1)c1ccco1 20476558 171039389 /nfs/dbraw/zinc/03/93/89/171039389.db2.gz UOJJGFIEXDWYEY-LLVKDONJSA-N 0 0 190.267 3.299 50 30 AGEARN CC(=O)/C=C/c1c(C)cc(C)cc1C 3080738 171044731 /nfs/dbraw/zinc/04/47/31/171044731.db2.gz LWXBQPWVAVMPDK-AATRIKPKSA-N 0 0 188.270 3.214 50 30 AGEARN C=CCCCCCCCC#N 33414748 171050679 /nfs/dbraw/zinc/05/06/79/171050679.db2.gz NDFSMWILPDXXGP-UHFFFAOYSA-N 0 0 151.253 3.427 50 30 AGEARN C=CCCCCCCC#N 33414749 171051020 /nfs/dbraw/zinc/05/10/20/171051020.db2.gz AFXXJCGHWSTDDE-UHFFFAOYSA-N 0 0 137.226 3.037 50 30 AGEARN O/N=C(/c1ccccc1)C1CCCC1 33845476 171052519 /nfs/dbraw/zinc/05/25/19/171052519.db2.gz WHVAYSLXAGZARZ-SEYXRHQNSA-N 0 0 189.258 3.055 50 30 AGEARN CO[C@@H](C#N)c1ccc2ccccc2c1 34216755 171053776 /nfs/dbraw/zinc/05/37/76/171053776.db2.gz JDVRUILJVSKUFH-ZDUSSCGKSA-N 0 0 197.237 3.051 50 30 AGEARN Cc1ccccc1[C@@H](C#N)C(C)C 34256674 171053805 /nfs/dbraw/zinc/05/38/05/171053805.db2.gz GTFUVNONPTVSIK-LBPRGKRZSA-N 0 0 173.259 3.258 50 30 in-vitro AGEARN Cc1ccccc1[C@H](C#N)C(C)C 34256676 171054094 /nfs/dbraw/zinc/05/40/94/171054094.db2.gz GTFUVNONPTVSIK-GFCCVEGCSA-N 0 0 173.259 3.258 50 30 in-vitro AGEARN c1ccc(C2CCC3(CC2)CO3)cc1 34618731 171056263 /nfs/dbraw/zinc/05/62/63/171056263.db2.gz RDIINJBTORBOFF-UHFFFAOYSA-N 0 0 188.270 3.113 50 30 in-vitro AGEARN N#CC1(c2cccc(Cl)c2)CCC1 34938915 171057156 /nfs/dbraw/zinc/05/71/56/171057156.db2.gz HZMRYIISYHOTSF-UHFFFAOYSA-N 0 0 191.661 3.285 50 30 AGEARN S[C@H](c1ccccc1)C1CC1 38760098 171070001 /nfs/dbraw/zinc/07/00/01/171070001.db2.gz YLUBGPRKQKUUEM-SNVBAGLBSA-N 0 0 164.273 3.068 50 30 AGEARN N#CCCCCCc1ccccc1 38916227 171070435 /nfs/dbraw/zinc/07/04/35/171070435.db2.gz BSJKBXNHLQEFMG-UHFFFAOYSA-N 0 0 173.259 3.313 50 30 AGEARN N#CCCCCC[C@@H]1CCCC(=O)C1 43210757 171087304 /nfs/dbraw/zinc/08/73/04/171087304.db2.gz HRTVFXYIYSTTLL-LLVKDONJSA-N 0 0 193.290 3.220 50 30 AGEARN N#CC1(c2ccccc2Cl)CCC1 44268951 171089919 /nfs/dbraw/zinc/08/99/19/171089919.db2.gz RNOSYTRHCBPNJB-UHFFFAOYSA-N 0 0 191.661 3.285 50 30 AGEARN N#CC1(c2cccs2)CCCC1 52901748 171098807 /nfs/dbraw/zinc/09/88/07/171098807.db2.gz MAQLQBVPHNMFPQ-UHFFFAOYSA-N 0 0 177.272 3.083 50 30 AGEARN C=CCCCCOc1ccc(O)cc1 3131060 171102257 /nfs/dbraw/zinc/10/22/57/171102257.db2.gz FTRUFWMDNAFXGE-UHFFFAOYSA-N 0 0 192.258 3.127 50 30 in-vitro AGEARN CC1(C)[C@@H]2C[C@H]1CC[C@@]2(C)S 71775443 171108700 /nfs/dbraw/zinc/10/87/00/171108700.db2.gz ZPUCQOXKFCVYGL-KHQFGBGNSA-N 0 0 170.321 3.131 50 30 AGEARN N#CCC/C=C/c1ccccc1 75543163 171113157 /nfs/dbraw/zinc/11/31/57/171113157.db2.gz KATNLSJFTSLOCB-WEVVVXLNSA-N 0 0 157.216 3.004 50 30 AGEARN N#CCCCc1ccccc1Cl 95348183 171135837 /nfs/dbraw/zinc/13/58/37/171135837.db2.gz RVNYXSJZQZDABR-UHFFFAOYSA-N 0 0 179.650 3.186 50 30 AGEARN N#CC1(c2cccc(Cl)c2F)CC1 96551251 171141682 /nfs/dbraw/zinc/14/16/82/171141682.db2.gz YFKHKQLOKVQLNS-UHFFFAOYSA-N 0 0 195.624 3.034 50 30 AGEARN CC(C)(C)C(=O)C=C(O)C(C)(C)C 100032829 171143335 /nfs/dbraw/zinc/14/33/35/171143335.db2.gz SOZFXLUMSLXZFW-FPLPWBNLSA-N 0 0 184.279 3.090 50 30 in-vitro AGEARN C/C=C/C(=O)C1=C(C)C=CCC1(C)C 100070359 171143803 /nfs/dbraw/zinc/14/38/03/171143803.db2.gz POIARNZEYGURDG-FNORWQNLSA-N 0 0 190.286 3.434 50 30 endogenous,in-man AGEARN CC(C)(C)C(=O)C=C(O)C(C)(C)C 100168863 171144323 /nfs/dbraw/zinc/14/43/23/171144323.db2.gz SOZFXLUMSLXZFW-BQYQJAHWSA-N 0 0 184.279 3.090 50 30 in-vitro AGEARN CCC#CCCCCC#CCC 2579212 171154289 /nfs/dbraw/zinc/15/42/89/171154289.db2.gz SLQXYOMUNKJHRV-UHFFFAOYSA-N 0 0 162.276 3.374 50 30 in-vitro AGEARN C=C[C@@]1(C)CC(F)(F)[C@@]1(F)Cl 2579157 171156486 /nfs/dbraw/zinc/15/64/86/171156486.db2.gz GNDCVAZGIZYWFY-CAHLUQPWSA-N 0 0 184.588 3.122 50 30 AGEARN CC(=O)/C=C/[C@H]1CC=C(C)C[C@H]1C 4026447 171161518 /nfs/dbraw/zinc/16/15/18/171161518.db2.gz MHYAPRSMSRBFFO-NPNFKUNOSA-N 0 0 178.275 3.124 50 30 biogenic AGEARN CC(=O)/C=C/[C@H]1CC=C(C)C[C@@H]1C 4026448 171161834 /nfs/dbraw/zinc/16/18/34/171161834.db2.gz MHYAPRSMSRBFFO-LCMYJQKYSA-N 0 0 178.275 3.124 50 30 biogenic AGEARN CC(=O)/C=C/[C@@H]1CC=C(C)C[C@H]1C 3882935 171162027 /nfs/dbraw/zinc/16/20/27/171162027.db2.gz MHYAPRSMSRBFFO-FLPUTOKSSA-N 0 0 178.275 3.124 50 30 biogenic AGEARN CC(=O)/C=C/[C@@H]1CC=C(C)C[C@@H]1C 3882936 171162035 /nfs/dbraw/zinc/16/20/35/171162035.db2.gz MHYAPRSMSRBFFO-HMZXWZJTSA-N 0 0 178.275 3.124 50 30 biogenic AGEARN N#CCCCOc1ccc(Cl)cc1 1724073 171162818 /nfs/dbraw/zinc/16/28/18/171162818.db2.gz PJOZPLWZTFMIOS-UHFFFAOYSA-N 0 0 195.649 3.023 50 30 AGEARN CCCCCCCC1=NCCS1 101367475 171162990 /nfs/dbraw/zinc/16/29/90/171162990.db2.gz CSJNFMDJVNLBIS-UHFFFAOYSA-N 0 0 185.336 3.492 50 30 AGEARN CCCCCCCCCCC(N)=O 1736029 171163199 /nfs/dbraw/zinc/16/31/99/171163199.db2.gz FKVMWDZRDMCIAJ-UHFFFAOYSA-N 0 0 185.311 3.003 50 30 AGEARN C/C=C/CCCCCCCC=O 1850988 171163368 /nfs/dbraw/zinc/16/33/68/171163368.db2.gz ZFMUIJVOIVHGCF-NSCUHMNNSA-N 0 0 168.280 3.492 50 30 endogenous,in-man AGEARN CCCCCCCCC(=O)NC(C)C 2762648 171163475 /nfs/dbraw/zinc/16/34/75/171163475.db2.gz TUTWJCBFPGCCLB-UHFFFAOYSA-N 0 0 199.338 3.262 50 30 AGEARN C=CCCC/C=C/CCCCO 3132348 171163704 /nfs/dbraw/zinc/16/37/04/171163704.db2.gz FIXBYNXJJVXWBD-VOTSOKGWSA-N 0 0 168.280 3.062 50 30 AGEARN SCCCCCOc1ccccc1 3876699 171164374 /nfs/dbraw/zinc/16/43/74/171164374.db2.gz UHCWCKQRZLBYPU-UHFFFAOYSA-N 0 0 196.315 3.166 50 30 AGEARN CC(=O)/C=C/[C@H]1[C@@H](C)CC(C)=C[C@@H]1C 105294991 171164602 /nfs/dbraw/zinc/16/46/02/171164602.db2.gz FETSKTIMHFKZNF-GCFOFOGTSA-N 0 0 192.302 3.370 50 30 AGEARN CC(=O)/C=C/[C@@H]1[C@@H](C)C=C(C)C[C@H]1C 105294994 171164677 /nfs/dbraw/zinc/16/46/77/171164677.db2.gz FETSKTIMHFKZNF-CTAHZRIMSA-N 0 0 192.302 3.370 50 30 AGEARN O=C(/C=C/c1ccccc1)c1ccoc1 5772391 171165043 /nfs/dbraw/zinc/16/50/43/171165043.db2.gz ORYOLMHIUIJCQE-VOTSOKGWSA-N 0 0 198.221 3.176 50 30 AGEARN O=C(/C=C\c1ccco1)c1ccccc1 12433023 171166434 /nfs/dbraw/zinc/16/64/34/171166434.db2.gz BVAGSGSYUAOFPJ-HJWRWDBZSA-N 0 0 198.221 3.176 50 30 AGEARN N#CCCCOc1cccc(Cl)c1 19487512 171168059 /nfs/dbraw/zinc/16/80/59/171168059.db2.gz MQFQUIIIMDMFLN-UHFFFAOYSA-N 0 0 195.649 3.023 50 30 AGEARN Oc1ccc(N=Cc2ccccc2)cc1 254511928 171187238 /nfs/dbraw/zinc/18/72/38/171187238.db2.gz BVTLIIQDQAUXOI-UHFFFAOYSA-N 0 0 197.237 3.143 50 30 AGEARN N#CCC1=CCCCCCC1 45070347 171190485 /nfs/dbraw/zinc/19/04/85/171190485.db2.gz MUKMCFHOUBTOPH-UHFFFAOYSA-N 0 0 149.237 3.181 50 30 AGEARN CC(C)=C1CC(C)(C)CCC1=O 45028084 171190530 /nfs/dbraw/zinc/19/05/30/171190530.db2.gz JZSCHVHCBYERRF-UHFFFAOYSA-N 0 0 166.264 3.102 50 30 AGEARN C=C[C@@]1(C)CC(F)(F)[C@]1(F)Cl 63148612 171198147 /nfs/dbraw/zinc/19/81/47/171198147.db2.gz GNDCVAZGIZYWFY-FSPLSTOPSA-N 0 0 184.588 3.122 50 30 AGEARN C=CCCCC(O)CCCC=C 135749714 171198272 /nfs/dbraw/zinc/19/82/72/171198272.db2.gz DBEOIPLDPMSHME-UHFFFAOYSA-N 0 0 168.280 3.060 50 30 AGEARN C=CC(=O)/C=C/c1ccc(Cl)cc1 96675665 171199346 /nfs/dbraw/zinc/19/93/46/171199346.db2.gz YFOMCUJFCGJLJI-VMPITWQZSA-N 0 0 192.645 3.108 50 30 AGEARN C=CCCCCCCC(C)=O 5159525 171205032 /nfs/dbraw/zinc/20/50/32/171205032.db2.gz DZECLZDTSQJBSU-UHFFFAOYSA-N 0 0 154.253 3.102 50 30 AGEARN C=C(C)[C@@H]1CC=C(C)CC1 968226 171206919 /nfs/dbraw/zinc/20/69/19/171206919.db2.gz XMGQYMWWDOXHJM-SNVBAGLBSA-N 0 0 136.238 3.309 50 30 endogenous,world AGEARN C=CCCCCCCCCCO 1693210 171207276 /nfs/dbraw/zinc/20/72/76/171207276.db2.gz GIEMHYCMBGELGY-UHFFFAOYSA-N 0 0 170.296 3.286 50 30 endogenous,in-man AGEARN CCCCCCCCC1OCCO1 1584049 171207384 /nfs/dbraw/zinc/20/73/84/171207384.db2.gz AXDFTMWKPNDOPE-UHFFFAOYSA-N 0 0 186.295 3.110 50 30 AGEARN C=C[C@@](C)(CCC=C(C)C)OC(C)=O 1531613 171207444 /nfs/dbraw/zinc/20/74/44/171207444.db2.gz UWKAYLJWKGQEPM-LBPRGKRZSA-N 0 0 196.290 3.241 50 30 endogenous,in-man AGEARN CCCCCCCC(=O)OCCC 1608542 171207478 /nfs/dbraw/zinc/20/74/78/171207478.db2.gz IDHBLVYDNJDWNO-UHFFFAOYSA-N 0 0 186.295 3.300 50 30 in-man,metabolite AGEARN CC#CCCCCCCC#CC 2390359 171207807 /nfs/dbraw/zinc/20/78/07/171207807.db2.gz CNMHMGNWEVHOCK-UHFFFAOYSA-N 0 0 162.276 3.374 50 30 in-vitro AGEARN N#CCCCSc1ccccc1 1704965 171207854 /nfs/dbraw/zinc/20/78/54/171207854.db2.gz MPQJVTXMQPTDBY-UHFFFAOYSA-N 0 0 177.272 3.082 50 30 AGEARN C=C[C@](C)(CCC=C(C)C)OC(C)=O 2041035 171207864 /nfs/dbraw/zinc/20/78/64/171207864.db2.gz UWKAYLJWKGQEPM-GFCCVEGCSA-N 0 0 196.290 3.241 50 30 endogenous,in-man AGEARN C=CCCCCCCC(=O)OCC 2009337 171208016 /nfs/dbraw/zinc/20/80/16/171208016.db2.gz SOSSRQZGHXOQQE-UHFFFAOYSA-N 0 0 184.279 3.076 50 30 AGEARN C=CCCCCCCCCOC(C)=O 2005649 171208064 /nfs/dbraw/zinc/20/80/64/171208064.db2.gz PIQXMYAEJSMANF-UHFFFAOYSA-N 0 0 198.306 3.466 50 30 AGEARN CCCC#CCCCCC 2038665 171208158 /nfs/dbraw/zinc/20/81/58/171208158.db2.gz KVUNBQMRRNMQIZ-UHFFFAOYSA-N 0 0 138.254 3.370 50 30 in-vitro AGEARN CC#CCCCc1ccccc1 2166478 171208194 /nfs/dbraw/zinc/20/81/94/171208194.db2.gz BYQGPSNMZZGRQP-UHFFFAOYSA-N 0 0 158.244 3.033 50 30 AGEARN CCCCCCCCN1C=CN(C)C1 100178166 171211550 /nfs/dbraw/zinc/21/15/50/171211550.db2.gz KTUWFYALZIAAGE-UHFFFAOYSA-N 0 0 196.338 3.023 50 30 in-vitro AGEARN C=CCCCCCCCOC(C)=O 2567276 171214881 /nfs/dbraw/zinc/21/48/81/171214881.db2.gz HUXQMCFHKGATCP-UHFFFAOYSA-N 0 0 184.279 3.076 50 30 in-vitro AGEARN CCCCCCCCC#N 1687009 171215314 /nfs/dbraw/zinc/21/53/14/171215314.db2.gz PLZZPPHAMDJOSR-UHFFFAOYSA-N 0 0 139.242 3.261 50 30 AGEARN C=CCCCCCC=C 2568009 171215332 /nfs/dbraw/zinc/21/53/32/171215332.db2.gz VJHGSLHHMIELQD-UHFFFAOYSA-N 0 0 124.227 3.309 50 30 in-vitro AGEARN CCCCCCCCCCCC(N)=O 1587675 171215337 /nfs/dbraw/zinc/21/53/37/171215337.db2.gz ILRSCQWREDREME-UHFFFAOYSA-N 0 0 199.338 3.393 50 30 in-vitro AGEARN C#Cc1ccccc1-c1ccccc1 78138290 171219984 /nfs/dbraw/zinc/21/99/84/171219984.db2.gz NAWUZMMAZOQEEA-UHFFFAOYSA-N 0 0 178.234 3.335 50 30 in-vitro AGEARN C=CCCCCCCCC(=O)OC 2124171 171220764 /nfs/dbraw/zinc/22/07/64/171220764.db2.gz SBIGSHCJXYGFMX-UHFFFAOYSA-N 0 0 184.279 3.076 50 30 biogenic AGEARN CC1(C)CC(C#N)CC(C)(C)C1 146651666 190613475 /nfs/dbraw/zinc/61/34/75/190613475.db2.gz MNVBITVAJIQOJN-UHFFFAOYSA-N 0 0 165.280 3.362 50 30 in-vitro AGEARN C=CCCC1=C[C@](O)(CC=C)CCC1 43198712 325602216 /nfs/dbraw/zinc/60/22/16/325602216.db2.gz LKXDOWOGVHLIHJ-ZDUSSCGKSA-N 0 0 192.302 3.370 50 30 AGEARN C=CCCCCCC 1586749 325595245 /nfs/dbraw/zinc/59/52/45/325595245.db2.gz KWKAKUADMBZCLK-UHFFFAOYSA-N 0 0 112.216 3.143 50 30 endogenous,in-man AGEARN CC(C)(C)/N=C/c1ccccc1F 139975209 325623727 /nfs/dbraw/zinc/62/37/27/325623727.db2.gz HJNNKRLMSKZPAR-MDWZMJQESA-N 0 0 179.238 3.043 50 30 AGEARN CC(=O)CC(C)=Nc1ccc(C)cc1 254592359 325636766 /nfs/dbraw/zinc/63/67/66/325636766.db2.gz GNNABOZHZDZBOI-UHFFFAOYSA-N 0 0 189.258 3.067 50 30 AGEARN N#C[C@@]1(Cc2ccccc2)C=CCCC1 536948684 325667040 /nfs/dbraw/zinc/66/70/40/325667040.db2.gz HFLLXSCNUFVJMQ-AWEZNQCLSA-N 0 0 197.281 3.479 50 30 AGEARN N#C[C@]1(Cc2ccccc2)C=CCCC1 536948690 325667167 /nfs/dbraw/zinc/66/71/67/325667167.db2.gz HFLLXSCNUFVJMQ-CQSZACIVSA-N 0 0 197.281 3.479 50 30 AGEARN Cc1ccccc1/N=C/c1ccco1 50691 342925038 /nfs/dbraw/zinc/92/50/38/342925038.db2.gz RPAVZASBWVLTDS-UKTHLTGXSA-N 0 0 185.226 3.339 50 30 AGEARN N#Cc1ccc(Oc2ccccc2)cc1 60938 342925461 /nfs/dbraw/zinc/92/54/61/342925461.db2.gz UYHCIOZMFCLUDP-UHFFFAOYSA-N 0 0 195.221 3.351 50 30 in-vitro AGEARN N#CC1(c2ccccc2F)CCCC1 155770 342929058 /nfs/dbraw/zinc/92/90/58/342929058.db2.gz KFRPRFWZCDHYKA-UHFFFAOYSA-N 0 0 189.233 3.161 50 30 in-vitro AGEARN CC(=O)/C=C/c1c(F)cccc1Cl 156562 342929324 /nfs/dbraw/zinc/92/93/24/342929324.db2.gz VZRBDBXFAKDNDJ-AATRIKPKSA-N 0 0 198.624 3.081 50 30 in-vitro AGEARN CC(C)[C@](C)(C#N)Nc1ccccc1 163431 342930443 /nfs/dbraw/zinc/93/04/43/342930443.db2.gz JXCZPKCACQAWAO-LBPRGKRZSA-N 0 0 188.274 3.037 50 30 AGEARN Cc1cc(Cl)cc(Cl)c1C#N 167067 342930746 /nfs/dbraw/zinc/93/07/46/342930746.db2.gz NFPYAMXNKNDVDS-UHFFFAOYSA-N 0 0 186.041 3.174 50 30 AGEARN Cc1c(C#N)sc2ccccc12 172483 342931125 /nfs/dbraw/zinc/93/11/25/342931125.db2.gz LYZMXDSIWAPCLH-UHFFFAOYSA-N 0 0 173.240 3.081 50 30 AGEARN Cc1csc2ccc(CC#N)cc12 339109 342934464 /nfs/dbraw/zinc/93/44/64/342934464.db2.gz XRHHNJVDTJROLI-UHFFFAOYSA-N 0 0 187.267 3.276 50 30 AGEARN N#CC1(c2ccc(Cl)cc2)CCC1 388379 342935514 /nfs/dbraw/zinc/93/55/14/342935514.db2.gz XQONXPWVIZZJIL-UHFFFAOYSA-N 0 0 191.661 3.285 50 30 in-vitro AGEARN Cc1cccc(C)c1/N=C/c1ccc[nH]1 384795 342935609 /nfs/dbraw/zinc/93/56/09/342935609.db2.gz GDAVBADTOYJGQT-OQLLNIDSSA-N 0 0 198.269 3.382 50 30 AGEARN Cc1ccc(/N=C/c2ccncc2)cc1 497913 342939895 /nfs/dbraw/zinc/93/98/95/342939895.db2.gz SMJIGEXSNJETQS-XNTDXEJSSA-N 0 0 196.253 3.141 50 30 AGEARN Cc1c(C)c(C)c(CC#N)c(C)c1C 1045433 342943274 /nfs/dbraw/zinc/94/32/74/342943274.db2.gz FJHYQRAQLGAUPF-UHFFFAOYSA-N 0 0 187.286 3.295 50 30 in-vitro AGEARN N#CCC12CC3CC(CC(C3)C1)C2 1069849 342943327 /nfs/dbraw/zinc/94/33/27/342943327.db2.gz DXQVPXCZIRQITG-UHFFFAOYSA-N 0 0 175.275 3.116 50 30 in-vitro AGEARN Cc1cc(C)c(CS)c(C)c1 1081204 342943555 /nfs/dbraw/zinc/94/35/55/342943555.db2.gz LJZYEPXPMRRXTA-UHFFFAOYSA-N 0 0 166.289 3.042 50 30 AGEARN N#Cc1cccc(-c2ccc(F)cc2)c1 1259337 342943927 /nfs/dbraw/zinc/94/39/27/342943927.db2.gz ZDNUQACWNIURTE-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN N#Cc1cccc(-c2cccc(F)c2)c1 1259903 342943928 /nfs/dbraw/zinc/94/39/28/342943928.db2.gz OADAGVXZMGUYAH-UHFFFAOYSA-N 0 0 197.212 3.364 50 30 in-vitro AGEARN CCc1ccc(CC(C)(C)C=O)cc1 1252236 342944226 /nfs/dbraw/zinc/94/42/26/342944226.db2.gz JFTSYAALCNQOKO-UHFFFAOYSA-N 0 0 190.286 3.017 50 30 AGEARN CC1=CC(=O)C[C@@H](c2ccccc2)C1 1587629 342949529 /nfs/dbraw/zinc/94/95/29/342949529.db2.gz NIWQFOONBVIMGR-LBPRGKRZSA-N 0 0 186.254 3.079 50 30 in-vitro AGEARN CCCCCCCC(=O)OC(C)C 1608543 342951876 /nfs/dbraw/zinc/95/18/76/342951876.db2.gz WCGIIHOFOFCKSM-UHFFFAOYSA-N 0 0 186.295 3.299 50 30 AGEARN C=CCOC(=O)CCCCCCC 1665023 342955119 /nfs/dbraw/zinc/95/51/19/342955119.db2.gz PZGMUSDNQDCNAG-UHFFFAOYSA-N 0 0 184.279 3.076 50 30 endogenous,in-man AGEARN CCCCCc1ccc(C#N)cc1 1662342 342955143 /nfs/dbraw/zinc/95/51/43/342955143.db2.gz LGPQFJXPPKNHJU-UHFFFAOYSA-N 0 0 173.259 3.291 50 30 in-vitro AGEARN N#CCCCCCCCCC#N 1671389 342956380 /nfs/dbraw/zinc/95/63/80/342956380.db2.gz DFJYZCUIKPGCSG-UHFFFAOYSA-N 0 0 164.252 3.154 50 30 AGEARN CCCCCCCCCC(=O)OC 1672809 342956385 /nfs/dbraw/zinc/95/63/85/342956385.db2.gz YRHYCMZPEVDGFQ-UHFFFAOYSA-N 0 0 186.295 3.300 50 30 endogenous,in-man AGEARN CCCC[C@H](C#N)c1ccccc1 1673552 342956921 /nfs/dbraw/zinc/95/69/21/342956921.db2.gz OTERUZJEJFMEEB-GFCCVEGCSA-N 0 0 173.259 3.484 50 30 AGEARN N#CC1(c2ccccc2)CCCCC1 1698048 342959902 /nfs/dbraw/zinc/95/99/02/342959902.db2.gz AUXIEQKHXAYAHG-UHFFFAOYSA-N 0 0 185.270 3.412 50 30 in-vitro AGEARN Cc1ccc2ccccc2c1C#N 1707753 342960988 /nfs/dbraw/zinc/96/09/88/342960988.db2.gz MSGUYMCVLYTSNE-UHFFFAOYSA-N 0 0 167.211 3.020 50 30 AGEARN CCCCCCC1=CCCC1=O 1718848 342962040 /nfs/dbraw/zinc/96/20/40/342962040.db2.gz VGECIEOJXLMWGO-UHFFFAOYSA-N 0 0 166.264 3.246 50 30 AGEARN CCCCC#CCCCC 1721656 342962511 /nfs/dbraw/zinc/96/25/11/342962511.db2.gz JWBQJUFCNOLNNC-UHFFFAOYSA-N 0 0 138.254 3.370 50 30 in-vitro AGEARN CCCCCCCOC(=O)C(C)C 1850858 342965060 /nfs/dbraw/zinc/96/50/60/342965060.db2.gz RFDUMBPGZUIKOG-UHFFFAOYSA-N 0 0 186.295 3.156 50 30 endogenous,in-man AGEARN CCCCC/C=C/CCC=O 1850575 342965270 /nfs/dbraw/zinc/96/52/70/342965270.db2.gz CWRKZMLUDFBPAO-VOTSOKGWSA-N 0 0 154.253 3.102 50 30 AGEARN Cc1ccc(C2(C#N)CCCC2)cc1 1872787 342965602 /nfs/dbraw/zinc/96/56/02/342965602.db2.gz GTHMJIFNCGSBJT-UHFFFAOYSA-N 0 0 185.270 3.330 50 30 in-vitro AGEARN CCCC[C@H](CC)COCCC#N 2023832 342967105 /nfs/dbraw/zinc/96/71/05/342967105.db2.gz HXBFULVLSKAGSQ-NSHDSACASA-N 0 0 183.295 3.133 50 30 AGEARN CCCC[C@@H](CC)COCCC#N 2023829 342967147 /nfs/dbraw/zinc/96/71/47/342967147.db2.gz HXBFULVLSKAGSQ-LLVKDONJSA-N 0 0 183.295 3.133 50 30 AGEARN CCCCCCC[C@@H]1CCCC(=O)O1 2031331 342967495 /nfs/dbraw/zinc/96/74/95/342967495.db2.gz QRPLZGZHJABGRS-LLVKDONJSA-N 0 0 198.306 3.443 50 30 endogenous,in-man AGEARN C=CCOC(=O)CCC1CCCCC1 2035935 342967815 /nfs/dbraw/zinc/96/78/15/342967815.db2.gz TWXUTZNBHUWMKJ-UHFFFAOYSA-N 0 0 196.290 3.076 50 30 endogenous,in-man AGEARN CCCCCCCC[C@@H]1CO1 2038653 342968406 /nfs/dbraw/zinc/96/84/06/342968406.db2.gz AAMHBRRZYSORSH-SNVBAGLBSA-N 0 0 156.269 3.136 50 30 in-vitro AGEARN CCCCCCCC[C@H](C)O 2039891 342968708 /nfs/dbraw/zinc/96/87/08/342968708.db2.gz ACUZDYFTRHEKOS-JTQLQIEISA-N 0 0 158.285 3.118 50 30 biogenic,in-vitro AGEARN CC(C)[C@@H]1CC(=O)C=C2CCCC[C@@H]21 2132735 342969534 /nfs/dbraw/zinc/96/95/34/342969534.db2.gz RDSXSBDWUFIODU-STQMWFEESA-N 0 0 192.302 3.348 50 30 biogenic AGEARN CCCC[C@@H](C#N)c1ccccc1 2047989 342969549 /nfs/dbraw/zinc/96/95/49/342969549.db2.gz OTERUZJEJFMEEB-LBPRGKRZSA-N 0 0 173.259 3.484 50 30 AGEARN CCCCCC/C=C(\C)C(=O)OCC 2048065 342969807 /nfs/dbraw/zinc/96/98/07/342969807.db2.gz OJAZWYSGUPIGHK-ZHACJKMWSA-N 0 0 198.306 3.466 50 30 AGEARN CC[C@H](C)[C@H](C#N)c1ccccc1 2159870 342970049 /nfs/dbraw/zinc/97/00/49/342970049.db2.gz JYDUUSGXNRLWKH-JQWIXIFHSA-N 0 0 173.259 3.340 50 30 AGEARN CCCCCCC[C@H](O)CC 2164189 342970073 /nfs/dbraw/zinc/97/00/73/342970073.db2.gz ICEQLCZWZXUUIJ-SNVBAGLBSA-N 0 0 158.285 3.118 50 30 endogenous,in-man AGEARN CC[C@H](C)[C@@H](C#N)c1ccccc1 2159866 342970098 /nfs/dbraw/zinc/97/00/98/342970098.db2.gz JYDUUSGXNRLWKH-CMPLNLGQSA-N 0 0 173.259 3.340 50 30 AGEARN CCCCCCCCOCCC#N 2160172 342970124 /nfs/dbraw/zinc/97/01/24/342970124.db2.gz JUBCYGQFVNMTIM-UHFFFAOYSA-N 0 0 183.295 3.277 50 30 AGEARN CCCCCCC[C@@H](O)CC 2164190 342970175 /nfs/dbraw/zinc/97/01/75/342970175.db2.gz ICEQLCZWZXUUIJ-JTQLQIEISA-N 0 0 158.285 3.118 50 30 endogenous,in-man AGEARN CCCC[C@H](CC)CC#N 2163493 342970185 /nfs/dbraw/zinc/97/01/85/342970185.db2.gz SNZMXYKDANOXRV-VIFPVBQESA-N 0 0 139.242 3.116 50 30 AGEARN CCC(=O)/C=C/C=C/c1ccccc1 2166497 342970371 /nfs/dbraw/zinc/97/03/71/342970371.db2.gz WNDOOTKZPIFDKJ-JMQWPVDRSA-N 0 0 186.254 3.235 50 30 AGEARN CC(C)c1ccc(C[C@@H](C)C=O)cc1 2164694 342970444 /nfs/dbraw/zinc/97/04/44/342970444.db2.gz ZFNVDHOSLNRHNN-LLVKDONJSA-N 0 0 190.286 3.188 50 30 endogenous,in-man AGEARN CC(C)c1ccc(C[C@H](C)C=O)cc1 2164695 342970488 /nfs/dbraw/zinc/97/04/88/342970488.db2.gz ZFNVDHOSLNRHNN-NSHDSACASA-N 0 0 190.286 3.188 50 30 endogenous,in-man AGEARN Cc1cccc(/N=C/c2ccco2)c1 2171391 342970893 /nfs/dbraw/zinc/97/08/93/342970893.db2.gz CWGOLYXBBBGIBC-UKTHLTGXSA-N 0 0 185.226 3.339 50 30 AGEARN CC1=C2CCCC[C@@]2(C)CCC1=O 2169432 342970909 /nfs/dbraw/zinc/97/09/09/342970909.db2.gz WNVZKCBLUKHUBI-LBPRGKRZSA-N 0 0 178.275 3.246 50 30 AGEARN CCCCCCC(Cl)(Cl)C=O 2385760 342971886 /nfs/dbraw/zinc/97/18/86/342971886.db2.gz TUVHNFBPILFQME-UHFFFAOYSA-N 0 0 197.105 3.330 50 30 AGEARN CCCCC#Cc1ccccc1 2389876 342972200 /nfs/dbraw/zinc/97/22/00/342972200.db2.gz VBRLZTLFLNZEPZ-UHFFFAOYSA-N 0 0 158.244 3.228 50 30 in-vitro AGEARN C[C@H](CC#N)c1cn(C)c2ccccc12 2563915 342976962 /nfs/dbraw/zinc/97/69/62/342976962.db2.gz JWGJENJOKQETPV-SNVBAGLBSA-N 0 0 198.269 3.195 50 30 AGEARN Cc1c(C)c(C)c(C#N)c(C)c1C 2560622 342976979 /nfs/dbraw/zinc/97/69/79/342976979.db2.gz NCDPYDGGUAKABA-UHFFFAOYSA-N 0 0 173.259 3.100 50 30 AGEARN CCCCCC/C=C/C=C/CO 2560467 342976991 /nfs/dbraw/zinc/97/69/91/342976991.db2.gz FVKXLSPKNRZPJK-XBLVEGMJSA-N 0 0 168.280 3.062 50 30 AGEARN Cc1ccc(SC(C)(C)C=O)cc1 2561381 342976993 /nfs/dbraw/zinc/97/69/93/342976993.db2.gz HFXCGBGFFHWILR-UHFFFAOYSA-N 0 0 194.299 3.065 50 30 in-vitro AGEARN CCCCC#Cc1ccc(C=O)cc1 2565005 342977209 /nfs/dbraw/zinc/97/72/09/342977209.db2.gz MDAJCLIURGBJKY-UHFFFAOYSA-N 0 0 186.254 3.041 50 30 AGEARN CCCCCCC[C@H](O)C(F)(F)F 2578103 342978450 /nfs/dbraw/zinc/97/84/50/342978450.db2.gz ZPKPJIUKYONDSL-QMMMGPOBSA-N 0 0 198.228 3.270 50 30 AGEARN CCCCCC[C@H](C)C#N 2578934 342978481 /nfs/dbraw/zinc/97/84/81/342978481.db2.gz KOVZMYUXIJOHCD-VIFPVBQESA-N 0 0 139.242 3.116 50 30 AGEARN CC1=C(C)C(C)(C)C(C)=C(C)C1=O 3121796 342980771 /nfs/dbraw/zinc/98/07/71/342980771.db2.gz MVGMUUAWHJAZQB-UHFFFAOYSA-N 0 0 178.275 3.268 50 30 AGEARN CC(C)[C@H]1CC(=O)C=C2CCCC[C@@H]21 4026718 342986629 /nfs/dbraw/zinc/98/66/29/342986629.db2.gz RDSXSBDWUFIODU-QWHCGFSZSA-N 0 0 192.302 3.348 50 30 biogenic AGEARN Cc1c(C)n(CCC#N)c2ccccc12 4115572 342987520 /nfs/dbraw/zinc/98/75/20/342987520.db2.gz IUOGDYFHVOLNEQ-UHFFFAOYSA-N 0 0 198.269 3.172 50 30 AGEARN Cc1cccc(C2(C#N)CCCC2)c1 4106494 342987538 /nfs/dbraw/zinc/98/75/38/342987538.db2.gz VDHFIIRALXYXKJ-UHFFFAOYSA-N 0 0 185.270 3.330 50 30 AGEARN CC1=C(CC=O)C(C)(C)CCC1 4529159 342992795 /nfs/dbraw/zinc/99/27/95/342992795.db2.gz VHTFHZGAMYUZEP-UHFFFAOYSA-N 0 0 166.264 3.102 50 30 endogenous,in-man AGEARN CCCC/N=C(/C)c1ccccc1O 4552230 342992874 /nfs/dbraw/zinc/99/28/74/342992874.db2.gz OXHZFLTWVLNLTM-RAXLEYEMSA-N 0 0 191.274 3.001 50 30 AGEARN CCC1=CC(=O)[C@H](C)[C@@H](CC)[C@H]1C 4794845 342995675 /nfs/dbraw/zinc/99/56/75/342995675.db2.gz UJGXQOGVBNGMMK-NGZCFLSTSA-N 0 0 180.291 3.204 50 30 AGEARN CC[C@H](C#N)C1=CCCCCC1 4787171 342995747 /nfs/dbraw/zinc/99/57/47/342995747.db2.gz NAVKBVKCJAKWBK-SNVBAGLBSA-N 0 0 163.264 3.427 50 30 AGEARN CCC1=CC(=O)[C@H](C)[C@H](CC)[C@@H]1C 4794842 342995815 /nfs/dbraw/zinc/99/58/15/342995815.db2.gz UJGXQOGVBNGMMK-FXPVBKGRSA-N 0 0 180.291 3.204 50 30 AGEARN CCC1=CC(=O)[C@H](C)[C@H](CC)[C@H]1C 4794844 342995829 /nfs/dbraw/zinc/99/58/29/342995829.db2.gz UJGXQOGVBNGMMK-IQJOONFLSA-N 0 0 180.291 3.204 50 30 AGEARN CCC1=CC(=O)[C@H](C)[C@@H](CC)[C@@H]1C 4794843 342995850 /nfs/dbraw/zinc/99/58/50/342995850.db2.gz UJGXQOGVBNGMMK-KKZNHRDASA-N 0 0 180.291 3.204 50 30 AGEARN CC1(C)CCC[C@]2(C)CCC(=O)C=C12 4829832 342996118 /nfs/dbraw/zinc/99/61/18/342996118.db2.gz VWCYLGBRAAUCLT-CYBMUJFWSA-N 0 0 192.302 3.492 50 30 AGEARN CC1=C2CCCC[C@]2(C)CCC1=O 4829828 342996241 /nfs/dbraw/zinc/99/62/41/342996241.db2.gz WNVZKCBLUKHUBI-GFCCVEGCSA-N 0 0 178.275 3.246 50 30 AGEARN CC/C=C\CCCCCC=O 5019192 342998313 /nfs/dbraw/zinc/99/83/13/342998313.db2.gz UZFFFFWQKMPLAC-ARJAWSKDSA-N 0 0 154.253 3.102 50 30 AGEARN CC/C=C\CCCCCCC=O 5019197 342998427 /nfs/dbraw/zinc/99/84/27/342998427.db2.gz DWQXOILNGUCNSH-ARJAWSKDSA-N 0 0 168.280 3.492 50 30 AGEARN CCCC[C@H](CC)CS 5138397 342998948 /nfs/dbraw/zinc/99/89/48/342998948.db2.gz UCJMHYXRQZYNNL-QMMMGPOBSA-N 0 0 146.299 3.133 50 30 endogenous,in-man AGEARN CC(C)[C@H](C#N)Sc1ccccc1 5284989 343000657 /nfs/dbraw/zinc/00/06/57/343000657.db2.gz YNWVOJRXOQBHOY-NSHDSACASA-N 0 0 191.299 3.327 50 30 AGEARN CC[C@H](C#N)Sc1ccccc1 5337290 343001267 /nfs/dbraw/zinc/00/12/67/343001267.db2.gz KTOUGRNTKHHTJS-SECBINFHSA-N 0 0 177.272 3.081 50 30 AGEARN CC1(C)CC[C@@H](C#N)c2ccccc21 5762338 343008021 /nfs/dbraw/zinc/00/80/21/343008021.db2.gz KVCDGRBBCSUPPR-JTQLQIEISA-N 0 0 185.270 3.365 50 30 AGEARN CCCCCC[C@@H](C)C#N 5820406 343008760 /nfs/dbraw/zinc/00/87/60/343008760.db2.gz KOVZMYUXIJOHCD-SECBINFHSA-N 0 0 139.242 3.116 50 30 AGEARN CCCC1(CCC)C=CC(=O)CC1 6396524 343014384 /nfs/dbraw/zinc/01/43/84/343014384.db2.gz HKTMYZCCZPTLFL-UHFFFAOYSA-N 0 0 180.291 3.492 50 30 AGEARN CCCCCCC[C@H]1CCC(=O)O1 8221195 343017742 /nfs/dbraw/zinc/01/77/42/343017742.db2.gz PHXATPHONSXBIL-JTQLQIEISA-N 0 0 184.279 3.053 50 30 endogenous,in-man AGEARN Cc1ccc([C@@H](C#N)C(C)C)cc1 8550406 343018692 /nfs/dbraw/zinc/01/86/92/343018692.db2.gz SRXSTBQSNGRISM-LBPRGKRZSA-N 0 0 173.259 3.258 50 30 in-vitro AGEARN C[C@H](S)c1ccccc1Cl 19421482 343054796 /nfs/dbraw/zinc/05/47/96/343054796.db2.gz LNABFJUDGPKURG-LURJTMIESA-N 0 0 172.680 3.331 50 30 in-vitro AGEARN CCCCCNc1ccc(C#N)cc1 19867535 343062532 /nfs/dbraw/zinc/06/25/32/343062532.db2.gz VTHRKVLMVJFQQN-UHFFFAOYSA-N 0 0 188.274 3.160 50 30 AGEARN CCC(CC)Nc1cccc(C#N)c1 19922128 343064601 /nfs/dbraw/zinc/06/46/01/343064601.db2.gz OGRXLTMFNGEEQJ-UHFFFAOYSA-N 0 0 188.274 3.159 50 30 AGEARN CCC(CC)Nc1ccc(C#N)cc1 19951108 343064978 /nfs/dbraw/zinc/06/49/78/343064978.db2.gz JAGJFXMABJOQJB-UHFFFAOYSA-N 0 0 188.274 3.159 50 30 AGEARN CC[C@H](C)CNc1cccc(C#N)c1 20090141 343067713 /nfs/dbraw/zinc/06/77/13/343067713.db2.gz YZYHFQOBVQSTFC-JTQLQIEISA-N 0 0 188.274 3.016 50 30 AGEARN CC[C@H](C)CNc1ccc(C#N)cc1 20091285 343067858 /nfs/dbraw/zinc/06/78/58/343067858.db2.gz HQMWIVCHJAQITB-JTQLQIEISA-N 0 0 188.274 3.016 50 30 AGEARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1S 20476680 343073875 /nfs/dbraw/zinc/07/38/75/343073875.db2.gz GIBAZODYJIQFGD-BBBLOLIVSA-N 0 0 172.337 3.377 50 30 AGEARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1S 20476678 343073968 /nfs/dbraw/zinc/07/39/68/343073968.db2.gz GIBAZODYJIQFGD-UTLUCORTSA-N 0 0 172.337 3.377 50 30 AGEARN CC[C@@H](S)c1ccc(F)cc1 26515758 343089638 /nfs/dbraw/zinc/08/96/38/343089638.db2.gz FFWHKAMTGYJIPJ-SECBINFHSA-N 0 0 170.252 3.207 50 30 AGEARN Cc1ccc([C@H](C)S)cc1C 26515689 343089649 /nfs/dbraw/zinc/08/96/49/343089649.db2.gz UFSMVZNXMUXXJO-VIFPVBQESA-N 0 0 166.289 3.294 50 30 AGEARN CCCC[C@@H](CC)CS 31362026 343093385 /nfs/dbraw/zinc/09/33/85/343093385.db2.gz UCJMHYXRQZYNNL-MRVPVSSYSA-N 0 0 146.299 3.133 50 30 endogenous,in-man AGEARN C[C@H](CC#N)Nc1ccccc1Cl 32009115 343096825 /nfs/dbraw/zinc/09/68/25/343096825.db2.gz YBCDWNUFOQAATQ-MRVPVSSYSA-N 0 0 194.665 3.054 50 30 AGEARN C[C@H](C#N)Sc1ccccc1Cl 32838754 343103586 /nfs/dbraw/zinc/10/35/86/343103586.db2.gz NXNMKBDHMVYQMH-SSDOTTSWSA-N 0 0 197.690 3.344 50 30 AGEARN Cc1ccc(S[C@H](C)C#N)c(C)c1 32954734 343104286 /nfs/dbraw/zinc/10/42/86/343104286.db2.gz XWXGPPOINKMBLZ-SNVBAGLBSA-N 0 0 191.299 3.308 50 30 AGEARN Cc1ccc(S[C@@H](C)C#N)c(C)c1 32954736 343104293 /nfs/dbraw/zinc/10/42/93/343104293.db2.gz XWXGPPOINKMBLZ-JTQLQIEISA-N 0 0 191.299 3.308 50 30 AGEARN Cc1ccc(S[C@H](C)C#N)cc1C 32954459 343104353 /nfs/dbraw/zinc/10/43/53/343104353.db2.gz NGQHPGXNYKSETG-SNVBAGLBSA-N 0 0 191.299 3.308 50 30 AGEARN CC[C@@H](S)c1ccc(C)cc1 34027377 343108760 /nfs/dbraw/zinc/10/87/60/343108760.db2.gz CBUXCIDNUUZLTH-SNVBAGLBSA-N 0 0 166.289 3.376 50 30 AGEARN CC[C@H](S)c1ccc(C)cc1 34027376 343108875 /nfs/dbraw/zinc/10/88/75/343108875.db2.gz CBUXCIDNUUZLTH-JTQLQIEISA-N 0 0 166.289 3.376 50 30 AGEARN CC(C)[C@H](S)c1ccccc1 34049670 343108902 /nfs/dbraw/zinc/10/89/02/343108902.db2.gz HCWYVIGTQCJCST-JTQLQIEISA-N 0 0 166.289 3.314 50 30 AGEARN CC(C)[C@@H](S)c1ccccc1 34049671 343109092 /nfs/dbraw/zinc/10/90/92/343109092.db2.gz HCWYVIGTQCJCST-SNVBAGLBSA-N 0 0 166.289 3.314 50 30 AGEARN CC(C)Cc1ccc([C@@]2(C)CO2)cc1 34380885 343117771 /nfs/dbraw/zinc/11/77/71/343117771.db2.gz HUQRIMBWHODUKL-CYBMUJFWSA-N 0 0 190.286 3.131 50 30 AGEARN C[C@H](C=O)c1ccc2ccccc2c1 34534294 343121141 /nfs/dbraw/zinc/12/11/41/343121141.db2.gz MJNMZHAZYDYGMQ-SNVBAGLBSA-N 0 0 184.238 3.142 50 30 in-vitro AGEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1S 34519049 343121143 /nfs/dbraw/zinc/12/11/43/343121143.db2.gz GIBAZODYJIQFGD-KXUCPTDWSA-N 0 0 172.337 3.377 50 30 AGEARN CCc1ccc([C@@H](C)S)cc1 34957587 343126372 /nfs/dbraw/zinc/12/63/72/343126372.db2.gz QEBLMEXMMSVMDS-MRVPVSSYSA-N 0 0 166.289 3.240 50 30 AGEARN Cc1ccc([C@@H](C)S)c(C)c1 34957583 343126427 /nfs/dbraw/zinc/12/64/27/343126427.db2.gz RLRLDBQUUIKFLI-SECBINFHSA-N 0 0 166.289 3.294 50 30 AGEARN C[C@H](S)c1ccc(Cl)s1 35286386 343131243 /nfs/dbraw/zinc/13/12/43/343131243.db2.gz LUKQAQSQVQPTMF-BYPYZUCNSA-N 0 0 178.709 3.392 50 30 AGEARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1C#N 35606062 343134641 /nfs/dbraw/zinc/13/46/41/343134641.db2.gz AWVUYKHSNNYPOX-MXWKQRLJSA-N 0 0 165.280 3.218 50 30 in-vitro AGEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1C#N 35606071 343134657 /nfs/dbraw/zinc/13/46/57/343134657.db2.gz AWVUYKHSNNYPOX-OUAUKWLOSA-N 0 0 165.280 3.218 50 30 in-vitro AGEARN CC(C)Cc1ccc([C@]2(C)CO2)cc1 36156615 343140910 /nfs/dbraw/zinc/14/09/10/343140910.db2.gz HUQRIMBWHODUKL-ZDUSSCGKSA-N 0 0 190.286 3.131 50 30 AGEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1S 36912905 343154277 /nfs/dbraw/zinc/15/42/77/343154277.db2.gz GIBAZODYJIQFGD-OPRDCNLKSA-N 0 0 172.337 3.377 50 30 AGEARN CCCCCCC[C@@H]1CCC(=O)O1 38141440 343185699 /nfs/dbraw/zinc/18/56/99/343185699.db2.gz PHXATPHONSXBIL-SNVBAGLBSA-N 0 0 184.279 3.053 50 30 endogenous,in-man AGEARN Cc1ccc(C(F)(F)F)c(CC#N)c1 38529708 343188836 /nfs/dbraw/zinc/18/88/36/343188836.db2.gz MSMNXWTULYNSOL-UHFFFAOYSA-N 0 0 199.175 3.080 50 30 AGEARN Cc1ccc(CC#N)cc1C(F)(F)F 38529694 343188932 /nfs/dbraw/zinc/18/89/32/343188932.db2.gz FAFXSMKZLPNZEQ-UHFFFAOYSA-N 0 0 199.175 3.080 50 30 AGEARN Cc1ccc(C(F)(F)F)cc1CC#N 38529683 343189081 /nfs/dbraw/zinc/18/90/81/343189081.db2.gz NRPRLJRWRDKPDB-UHFFFAOYSA-N 0 0 199.175 3.080 50 30 AGEARN Cc1c(CC#N)cccc1C(F)(F)F 38529669 343189107 /nfs/dbraw/zinc/18/91/07/343189107.db2.gz VSBABDIMZJXXIU-UHFFFAOYSA-N 0 0 199.175 3.080 50 30 AGEARN CC1(C)CC(=O)C2=CCCCC[C@@H]21 39236794 343207433 /nfs/dbraw/zinc/20/74/33/343207433.db2.gz IAYXWISOBSVZIU-JTQLQIEISA-N 0 0 178.275 3.102 50 30 AGEARN CCCCCC1=CC(=O)C[C@H]1C 39651243 343213787 /nfs/dbraw/zinc/21/37/87/343213787.db2.gz KZWPLDOACZTSOJ-SECBINFHSA-N 0 0 166.264 3.102 50 30 AGEARN CC[C@H](S)c1cccs1 41062093 343230087 /nfs/dbraw/zinc/23/00/87/343230087.db2.gz OFHRJTKDZBKWID-LURJTMIESA-N 0 0 158.291 3.129 50 30 AGEARN Cc1cccc([C@@H](C#N)C(C)C)c1 41198727 343231429 /nfs/dbraw/zinc/23/14/29/343231429.db2.gz YKIGTOSSJPAVKK-LBPRGKRZSA-N 0 0 173.259 3.258 50 30 in-vitro AGEARN Cc1cccc([C@H](C#N)C(C)C)c1 41198730 343231598 /nfs/dbraw/zinc/23/15/98/343231598.db2.gz YKIGTOSSJPAVKK-GFCCVEGCSA-N 0 0 173.259 3.258 50 30 in-vitro AGEARN Cc1ccc(C)c(S[C@H](C)C#N)c1 48403085 343274495 /nfs/dbraw/zinc/27/44/95/343274495.db2.gz AMHHTJQEYJNJND-SNVBAGLBSA-N 0 0 191.299 3.308 50 30 AGEARN Cc1cc(Cl)cc2cc(C#N)oc12 52068812 343299659 /nfs/dbraw/zinc/29/96/59/343299659.db2.gz GWBIXHNWEKLUIO-UHFFFAOYSA-N 0 0 191.617 3.266 50 30 in-vitro AGEARN CCCCCCCCS 59209922 343342964 /nfs/dbraw/zinc/34/29/64/343342964.db2.gz KZCOBXFFBQJQHH-UHFFFAOYSA-N 0 0 146.299 3.277 50 30 in-vitro AGEARN C=CCCC(=O)c1cccc(Cl)c1 70593433 343499732 /nfs/dbraw/zinc/49/97/32/343499732.db2.gz IHFLMGMYVDKACS-UHFFFAOYSA-N 0 0 194.661 3.489 50 30 AGEARN C=CCCCC(=O)c1ccccc1 71276057 343551706 /nfs/dbraw/zinc/55/17/06/343551706.db2.gz FNMHKQVEFZLMQD-UHFFFAOYSA-N 0 0 174.243 3.226 50 30 AGEARN CC1=CC2=C(C)CCC[C@@]2(C)CC1=O 71786184 343558358 /nfs/dbraw/zinc/55/83/58/343558358.db2.gz JIEWVMXBCVQKBS-ZDUSSCGKSA-N 0 0 190.286 3.412 50 30 AGEARN CC(C)[C@@H]1CC[C@]2(C)CCC(=O)C=C12 71786946 343558374 /nfs/dbraw/zinc/55/83/74/343558374.db2.gz ZJCZXUZTSUDTKI-AAEUAGOBSA-N 0 0 192.302 3.348 50 30 AGEARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1C#N 83260336 343617772 /nfs/dbraw/zinc/61/77/72/343617772.db2.gz AWVUYKHSNNYPOX-GMTAPVOTSA-N 0 0 165.280 3.218 50 30 in-vitro AGEARN CCCCCCC[C@@H](C)OC(C)=O 86047271 343649398 /nfs/dbraw/zinc/64/93/98/343649398.db2.gz GSUGVJOUDSLEBL-SNVBAGLBSA-N 0 0 186.295 3.299 50 30 in-vitro AGEARN CC/C(=N/O)c1ccc(C(C)C)cc1 100097781 343710878 /nfs/dbraw/zinc/71/08/78/343710878.db2.gz YSDOOHWOJJPSIK-SEYXRHQNSA-N 0 0 191.274 3.398 50 30 AGEARN CCCCCCCCn1ccnc1 100097437 343710920 /nfs/dbraw/zinc/71/09/20/343710920.db2.gz KLMZKZJCMDOKFE-UHFFFAOYSA-N 0 0 180.295 3.244 50 30 in-vitro AGEARN CCCCCC1=CC(=O)C[C@@H]1C 101037389 343721984 /nfs/dbraw/zinc/72/19/84/343721984.db2.gz KZWPLDOACZTSOJ-VIFPVBQESA-N 0 0 166.264 3.102 50 30 AGEARN [N-]=[N+]=Nc1ccc2cccnc2c1 104681832 343734533 /nfs/dbraw/zinc/73/45/33/343734533.db2.gz CYIBYVPXEHIWIQ-UHFFFAOYSA-N 0 0 170.175 3.177 50 30 AGEARN O=CC1CCC2(CCCCC2)CC1 116000911 343767945 /nfs/dbraw/zinc/76/79/45/343767945.db2.gz IMXNDGKDOMFUFR-UHFFFAOYSA-N 0 0 180.291 3.326 50 30 AGEARN C=C1CCc2cc(Cl)ccc21 127932369 343821823 /nfs/dbraw/zinc/82/18/23/343821823.db2.gz ASZBKMVEALGBDE-UHFFFAOYSA-N 0 0 164.635 3.299 50 30 AGEARN N#Cc1cc(Cl)c(F)cc1Cl 139973852 343997306 /nfs/dbraw/zinc/99/73/06/343997306.db2.gz RDZRXJZKTRHRQP-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN N#Cc1cc(Cl)c(Cl)cc1F 139970729 343997342 /nfs/dbraw/zinc/99/73/42/343997342.db2.gz AEOFGRVZPCXWDT-UHFFFAOYSA-N 0 0 190.004 3.004 50 30 AGEARN C=CCCc1ccnc2ccccc12 148302800 344052761 /nfs/dbraw/zinc/05/27/61/344052761.db2.gz PDIHXVYAPDJARM-UHFFFAOYSA-N 0 0 183.254 3.353 50 30 AGEARN Cc1cc(Cl)cc(C#N)c1Cl 221000708 344437469 /nfs/dbraw/zinc/43/74/69/344437469.db2.gz ZIDIEGMRILSFTB-UHFFFAOYSA-N 0 0 186.041 3.174 50 30 AGEARN CC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@@H]1C 227384961 344529908 /nfs/dbraw/zinc/52/99/08/344529908.db2.gz FETSKTIMHFKZNF-AJKHXVQNSA-N 0 0 192.302 3.370 50 30 AGEARN N#C[C@@H]1C[C@@]23CC=CC[C@]12CCCC3 230110055 344626633 /nfs/dbraw/zinc/62/66/33/344626633.db2.gz LYZHNHJTUHTCLW-AVGNSLFASA-N 0 0 187.286 3.427 50 30 AGEARN N#Cc1cccc2ccc(Cl)cc12 238536643 344811639 /nfs/dbraw/zinc/81/16/39/344811639.db2.gz PSUSJPAEWLGIKT-UHFFFAOYSA-N 0 0 187.629 3.365 50 30 AGEARN N#Cc1cc2c(Cl)cccc2s1 306795952 345620534 /nfs/dbraw/zinc/62/05/34/345620534.db2.gz HDHZTFLXYWKZAU-UHFFFAOYSA-N 0 0 193.658 3.426 50 30 AGEARN CC(C)=Cc1ccc(C#N)c(=S)[nH]1 209962 351273373 /nfs/dbraw/zinc/27/33/73/351273373.db2.gz VUVOSTWTWNWZKY-UHFFFAOYSA-N 0 0 190.271 3.039 50 30 AGEARN N#CCc1c(Cl)cccc1Cl 388165 351276890 /nfs/dbraw/zinc/27/68/90/351276890.db2.gz AOEJUUCUKRUCEF-UHFFFAOYSA-N 0 0 186.041 3.059 50 30 in-vitro AGEARN c1ccc([C@H]2O[C@@H]2c2ccccc2)cc1 967371 351283433 /nfs/dbraw/zinc/28/34/33/351283433.db2.gz ARCJQKUWGAZPFX-ZIAGYGMSSA-N 0 0 196.249 3.499 50 30 in-vitro AGEARN ClC(Cl)=Nc1ccccc1 1577138 351288483 /nfs/dbraw/zinc/28/84/83/351288483.db2.gz TTWWZVGVBRPHLE-UHFFFAOYSA-N 0 0 174.030 3.152 50 30 AGEARN C=CCOC(=O)CCCCCCCC 1577287 351288551 /nfs/dbraw/zinc/28/85/51/351288551.db2.gz MFLWLDDOGSNSKO-UHFFFAOYSA-N 0 0 198.306 3.466 50 30 endogenous,in-man AGEARN CCO[C@@H](CCC#N)c1ccccc1 1691310 351294677 /nfs/dbraw/zinc/29/46/77/351294677.db2.gz IUTOHCPJTMZSKI-LBPRGKRZSA-N 0 0 189.258 3.068 50 30 in-vitro AGEARN CC(C)(C)C#CC#CC(C)(C)C 1729076 351298504 /nfs/dbraw/zinc/29/85/04/351298504.db2.gz VCVMWFDNPLLHKP-UHFFFAOYSA-N 0 0 162.276 3.085 50 30 AGEARN CCO[C@H](CCC#N)c1ccccc1 2043958 351303291 /nfs/dbraw/zinc/30/32/91/351303291.db2.gz IUTOHCPJTMZSKI-GFCCVEGCSA-N 0 0 189.258 3.068 50 30 in-vitro AGEARN CC[C@@H](C)[C@@H](C#N)c1ccccc1 2159865 351304505 /nfs/dbraw/zinc/30/45/05/351304505.db2.gz JYDUUSGXNRLWKH-ZYHUDNBSSA-N 0 0 173.259 3.340 50 30 AGEARN C=C(Br)CCCCC 2567432 351312475 /nfs/dbraw/zinc/31/24/75/351312475.db2.gz LMLBDZMUDSZLFV-UHFFFAOYSA-N 0 0 177.085 3.475 50 30 AGEARN CCC#CCCCCCCCCO 2572234 351313524 /nfs/dbraw/zinc/31/35/24/351313524.db2.gz MIDXCKJJIFQOLT-UHFFFAOYSA-N 0 0 182.307 3.123 50 30 AGEARN Cc1cc(C)c(C(C)(C)C#N)c(C)c1 3086269 351315828 /nfs/dbraw/zinc/31/58/28/351315828.db2.gz ALCHFHFTPLGICW-UHFFFAOYSA-N 0 0 187.286 3.413 50 30 AGEARN Cc1ccc2c3c(cccc13)C=CC2=O 3080740 351315606 /nfs/dbraw/zinc/31/56/06/351315606.db2.gz RMRQVNAECQKXRW-UHFFFAOYSA-N 0 0 194.233 3.358 50 30 AGEARN CC1(C)CCC[C@@]2(C)CCC(=O)C=C12 3074773 351315892 /nfs/dbraw/zinc/31/58/92/351315892.db2.gz VWCYLGBRAAUCLT-ZDUSSCGKSA-N 0 0 192.302 3.492 50 30 AGEARN CC(C)C/C=C1/CCCCC1=O 3164769 351317252 /nfs/dbraw/zinc/31/72/52/351317252.db2.gz PNYNTSNMZRSAEP-NTMALXAHSA-N 0 0 166.264 3.102 50 30 AGEARN SCc1ccc(Cl)cc1Cl 4522200 351329760 /nfs/dbraw/zinc/32/97/60/351329760.db2.gz ZSPXTTVUJDSRNJ-UHFFFAOYSA-N 0 0 193.098 3.423 50 30 in-vivo AGEARN SCc1cccc2ccccc12 4522201 351329860 /nfs/dbraw/zinc/32/98/60/351329860.db2.gz XMFGKICZZHDQGH-UHFFFAOYSA-N 0 0 174.268 3.270 50 30 in-vitro AGEARN c1ccc(N=NC2CCCCC2)cc1 4578873 351331278 /nfs/dbraw/zinc/33/12/78/351331278.db2.gz GSTPSOUIPIOTMQ-UHFFFAOYSA-N 0 0 188.274 3.419 50 30 in-vitro AGEARN SCc1ccc(Cl)c(Cl)c1 4802670 351333640 /nfs/dbraw/zinc/33/36/40/351333640.db2.gz CEGBRSQPRQXALB-UHFFFAOYSA-N 0 0 193.098 3.423 50 30 in-vivo AGEARN CC[C@@H](C#N)Sc1ccccc1 5336899 351341913 /nfs/dbraw/zinc/34/19/13/351341913.db2.gz KTOUGRNTKHHTJS-VIFPVBQESA-N 0 0 177.272 3.081 50 30 AGEARN ON=C1CCC(c2ccccc2)CC1 5698943 351346243 /nfs/dbraw/zinc/34/62/43/351346243.db2.gz JTLAHVRPWDIEMU-UHFFFAOYSA-N 0 0 189.258 3.174 50 30 in-vitro AGEARN c1ccc(-c2ccc([C@H]3CO3)cc2)cc1 6116740 351350010 /nfs/dbraw/zinc/35/00/10/351350010.db2.gz KLLPVNAKBNBWMY-CQSZACIVSA-N 0 0 196.249 3.425 50 30 AGEARN Oc1ccccc1/C=N/c1ccccc1 6227433 351351252 /nfs/dbraw/zinc/35/12/52/351351252.db2.gz QIYHCQVVYSSDTI-GXDHUFHOSA-N 0 0 197.237 3.143 50 30 in-vitro AGEARN CC(C)N=Nc1nccc2ccccc12 12363960 351364520 /nfs/dbraw/zinc/36/45/20/351364520.db2.gz VCHOAXZHUOGTCM-UHFFFAOYSA-N 0 0 199.257 3.043 50 30 AGEARN c1ccc([C@@H]2O[C@@H]2c2ccccc2)cc1 13523714 351369990 /nfs/dbraw/zinc/36/99/90/351369990.db2.gz ARCJQKUWGAZPFX-OKILXGFUSA-N 0 0 196.249 3.499 50 30 in-man AGEARN Oc1ccccc1/N=C/c1ccccc1 17994458 351384054 /nfs/dbraw/zinc/38/40/54/351384054.db2.gz GRWIZXASAOKOEZ-GXDHUFHOSA-N 0 0 197.237 3.143 50 30 AGEARN Oc1ccc(/N=C/c2ccccc2)cc1 17723719 351384270 /nfs/dbraw/zinc/38/42/70/351384270.db2.gz BVTLIIQDQAUXOI-GXDHUFHOSA-N 0 0 197.237 3.143 50 30 in-vitro AGEARN Oc1ccc(/C=N/c2ccccc2)cc1 18212093 351385345 /nfs/dbraw/zinc/38/53/45/351385345.db2.gz KAFOXNBOSQXQDL-GXDHUFHOSA-N 0 0 197.237 3.143 50 30 AGEARN C[C@@H](S)c1ccccc1Cl 19421480 351390233 /nfs/dbraw/zinc/39/02/33/351390233.db2.gz LNABFJUDGPKURG-ZCFIWIBFSA-N 0 0 172.680 3.331 50 30 in-vitro AGEARN CC[C@@H](C#N)c1ccc(Cl)cc1 19728892 351392991 /nfs/dbraw/zinc/39/29/91/351392991.db2.gz CPOQXAYHQYYHHU-QMMMGPOBSA-N 0 0 179.650 3.357 50 30 in-vitro AGEARN CC(C)CCNc1cccc(C#N)c1 19922018 351398034 /nfs/dbraw/zinc/39/80/34/351398034.db2.gz QRSQWFZFXZQFSX-UHFFFAOYSA-N 0 0 188.274 3.016 50 30 AGEARN CC[C@@H](C)CNc1cccc(C#N)c1 20090139 351400056 /nfs/dbraw/zinc/40/00/56/351400056.db2.gz YZYHFQOBVQSTFC-SNVBAGLBSA-N 0 0 188.274 3.016 50 30 AGEARN C[C@@H](S)c1ccc(Cl)cc1 26515850 351419821 /nfs/dbraw/zinc/41/98/21/351419821.db2.gz PXILIQKXAPCUPZ-ZCFIWIBFSA-N 0 0 172.680 3.331 50 30 in-vitro AGEARN SCc1ccc2ccccc2c1 33822644 351432129 /nfs/dbraw/zinc/43/21/29/351432129.db2.gz ZSRQBQCAUQRBPS-UHFFFAOYSA-N 0 0 174.268 3.270 50 30 in-vitro AGEARN CC(C)/C(=N\O)c1ccc(Cl)cc1 34110396 351434461 /nfs/dbraw/zinc/43/44/61/351434461.db2.gz YPYQUASGLKSKJS-ZRDIBKRKSA-N 0 0 197.665 3.174 50 30 AGEARN CC[C@@H](C)c1ccc(C#N)cc1 34491410 351441581 /nfs/dbraw/zinc/44/15/81/351441581.db2.gz JIHSGKOBFASORG-SECBINFHSA-N 0 0 159.232 3.072 50 30 in-vitro AGEARN [N-]=[N+]=Nc1cccc2cccnc12 34974894 351447028 /nfs/dbraw/zinc/44/70/28/351447028.db2.gz KEOFCEHKLBDSDN-UHFFFAOYSA-N 0 0 170.175 3.177 50 30 in-vitro AGEARN C[C@@H](S)c1cccc(Cl)c1 34957594 351447115 /nfs/dbraw/zinc/44/71/15/351447115.db2.gz NYDDKRIGDDNNDA-ZCFIWIBFSA-N 0 0 172.680 3.331 50 30 AGEARN C[C@@H](S)c1ccc(Cl)s1 35286387 351448944 /nfs/dbraw/zinc/44/89/44/351448944.db2.gz LUKQAQSQVQPTMF-SCSAIBSYSA-N 0 0 178.709 3.392 50 30 AGEARN S[C@@H](c1ccccc1)C1CC1 38760097 351483274 /nfs/dbraw/zinc/48/32/74/351483274.db2.gz YLUBGPRKQKUUEM-JTQLQIEISA-N 0 0 164.273 3.068 50 30 AGEARN C[C@@H]1CCCC2=C1C(=O)CC2(C)C 39236799 351499083 /nfs/dbraw/zinc/49/90/83/351499083.db2.gz CZAOUZDSCCPYHR-MRVPVSSYSA-N 0 0 178.275 3.102 50 30 AGEARN C=CCCC1=C[C@@](O)(CC=C)CCC1 43198713 351526145 /nfs/dbraw/zinc/52/61/45/351526145.db2.gz LKXDOWOGVHLIHJ-CYBMUJFWSA-N 0 0 192.302 3.370 50 30 AGEARN C=CCCC1(CCC=C)CCCO1 43198624 351526864 /nfs/dbraw/zinc/52/68/64/351526864.db2.gz FAJDEIRTJJXRQX-UHFFFAOYSA-N 0 0 180.291 3.468 50 30 AGEARN CCCCCCCC[C@@H]1CCC(=O)O1 43482214 351528704 /nfs/dbraw/zinc/52/87/04/351528704.db2.gz WGPCZPLRVAWXPW-LLVKDONJSA-N 0 0 198.306 3.443 50 30 endogenous,in-man AGEARN CCCCCCCC[C@H]1CCC(=O)O1 43482217 351528848 /nfs/dbraw/zinc/52/88/48/351528848.db2.gz WGPCZPLRVAWXPW-NSHDSACASA-N 0 0 198.306 3.443 50 30 endogenous,in-man AGEARN C=C[C@@H](CCC(=C)C)[C@H](CO)C(C)C 43763649 351534311 /nfs/dbraw/zinc/53/43/11/351534311.db2.gz PISSVTUYBOJLFM-QWHCGFSZSA-N 0 0 196.334 3.409 50 30 AGEARN SCc1cc(Cl)ccc1Cl 79106004 351629495 /nfs/dbraw/zinc/62/94/95/351629495.db2.gz OZLPKTUDTRJRAF-UHFFFAOYSA-N 0 0 193.098 3.423 50 30 in-vitro AGEARN CC(C)C[C@H](C=O)c1ccccc1 84324973 351649511 /nfs/dbraw/zinc/64/95/11/351649511.db2.gz MXDVKULGFNGWCF-GFCCVEGCSA-N 0 0 176.259 3.015 50 30 in-vitro AGEARN CC(C)C[C@@H](C=O)c1ccccc1 84324971 351649769 /nfs/dbraw/zinc/64/97/69/351649769.db2.gz MXDVKULGFNGWCF-LBPRGKRZSA-N 0 0 176.259 3.015 50 30 in-vitro AGEARN CC(C)C/C=C1\CCCCC1=O 100670651 351701087 /nfs/dbraw/zinc/70/10/87/351701087.db2.gz PNYNTSNMZRSAEP-CSKARUKUSA-N 0 0 166.264 3.102 50 30 AGEARN C=C(Br)C[Si](C)(C)C 170153641 351772458 /nfs/dbraw/zinc/77/24/58/351772458.db2.gz LUPQCAARZVEFMT-UHFFFAOYSA-N 0 0 193.160 3.233 50 30 AGEARN CCCCCCC[C@H](C)OC(C)=O 2379564 371616055 /nfs/dbraw/zinc/61/60/55/371616055.db2.gz GSUGVJOUDSLEBL-JTQLQIEISA-N 0 0 186.295 3.299 50 30 biogenic,in-vitro AGEARN CC(C)CCC[C@@H](C)CC=O 5758615 371619020 /nfs/dbraw/zinc/61/90/20/371619020.db2.gz UCSIFMPORANABL-SNVBAGLBSA-N 0 0 156.269 3.038 50 30 endogenous,in-man AGEARN CC[C@@H](C)c1ccc(/C(C)=N/O)cc1 5953918 371620976 /nfs/dbraw/zinc/62/09/76/371620976.db2.gz BNUYRVBOTLKZTD-YPJZTRPGSA-N 0 0 191.274 3.398 50 30 AGEARN CC(C)CC1(C#N)CCCC1 75772157 371648647 /nfs/dbraw/zinc/64/86/47/371648647.db2.gz BLNHGAWYLMGYDH-UHFFFAOYSA-N 0 0 151.253 3.116 50 30 in-vitro AGEARN Cc1ccccc1C#C[Si](C)(C)C 170157243 371688787 /nfs/dbraw/zinc/68/87/87/371688787.db2.gz POJCCZAVVWWXNS-UHFFFAOYSA-N 0 0 188.346 3.224 50 30 AGEARN ON=Cc1ccc(-c2ccccc2)cc1 245338833 371734552 /nfs/dbraw/zinc/73/45/52/371734552.db2.gz OUNAWNXTMKAPFT-UHFFFAOYSA-N 0 0 197.237 3.162 50 30 AGEARN C[Si](C)(C)C#Cc1ccc(F)cc1 169746857 375400052 /nfs/dbraw/zinc/40/00/52/375400052.db2.gz ZRXYWQKYSSVZNJ-UHFFFAOYSA-N 0 0 192.309 3.055 50 30 AGEARN O=C[C@H]1CCC[C@@H](c2ccccc2)C1 80676300 573907030 /nfs/dbraw/zinc/90/70/30/573907030.db2.gz MTCVTKTXZNKYAE-WCQYABFASA-N 0 0 188.270 3.159 50 30 AGEARN C=C(C)c1ccccc1C 1685150 518649662 /nfs/dbraw/zinc/64/96/62/518649662.db2.gz OGMSGZZPTQNTIK-UHFFFAOYSA-N 0 0 132.206 3.028 50 30 biogenic,in-vitro AGEARN C=C(C)c1ccccc1Cl 82762083 518649933 /nfs/dbraw/zinc/64/99/33/518649933.db2.gz AAVXAQDZDGZZAO-UHFFFAOYSA-N 0 0 152.624 3.373 50 30 AGEARN CCCCCC/C=C/C(C)=O 1850723 519084293 /nfs/dbraw/zinc/08/42/93/519084293.db2.gz JRPDANVNRUIUAB-CMDGGOBGSA-N 0 0 154.253 3.102 50 30 AGEARN CC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@H]1C 253389220 519354283 /nfs/dbraw/zinc/35/42/83/519354283.db2.gz FETSKTIMHFKZNF-BYNAWZOMSA-N 0 0 192.302 3.370 50 30 AGEARN CC(C)=CC(=O)c1ccc(C)cc1 100820130 519402600 /nfs/dbraw/zinc/40/26/00/519402600.db2.gz KVYIMKSRKXZERS-UHFFFAOYSA-N 0 0 174.243 3.144 50 30 AGEARN CCCCCC/C=C(\F)[N+](=O)[O-] 306145383 519945092 /nfs/dbraw/zinc/94/50/92/519945092.db2.gz CYOLXJOTNHAXEU-BQYQJAHWSA-N 0 0 175.203 3.044 50 30 AGEARN CCCCCCCC(=O)c1ncco1 100299694 519968362 /nfs/dbraw/zinc/96/83/62/519968362.db2.gz YCDIBSKKIDXLJW-UHFFFAOYSA-N 0 0 195.262 3.218 50 30 AGEARN C[Si](C)(C)C#CC1=CCCCC1 170156009 630287100 /nfs/dbraw/zinc/28/71/00/630287100.db2.gz VDHSOMUGLNLVQN-UHFFFAOYSA-N 0 0 178.351 3.368 50 30 AGEARN CC[C@H](C#N)c1cccc(Cl)c1 84335195 631158214 /nfs/dbraw/zinc/15/82/14/631158214.db2.gz YOBGVHRGAPSWLG-MRVPVSSYSA-N 0 0 179.650 3.357 50 30 AGEARN Cc1sc2ccccc2c1C#N 34732112 1224165635 /nfs/dbraw/zinc/16/56/35/1224165635.db2.gz WJNWOPKEOZRMPZ-UHFFFAOYSA-N 0 0 173.240 3.081 50 30 AGEARN C=C1C=CC=CCCCC1 307840424 1224292497 /nfs/dbraw/zinc/29/24/97/1224292497.db2.gz IPQRVLXQTBPVEJ-UHFFFAOYSA-N 0 0 134.222 3.229 50 30 AGEARN Oc1ccccc1C=Nc1ccccc1 245240589 526370514 /nfs/dbraw/zinc/37/05/14/526370514.db2.gz QIYHCQVVYSSDTI-UHFFFAOYSA-N 0 0 197.237 3.143 50 30 AGEARN N#C[C@@H]1C[C@]23CC=CC[C@@]12CCCC3 101036489 526501631 /nfs/dbraw/zinc/50/16/31/526501631.db2.gz LYZHNHJTUHTCLW-YNEHKIRRSA-N 0 0 187.286 3.427 50 30 AGEARN C=CCCCCCCCCC(=O)OC 1591830 527113312 /nfs/dbraw/zinc/11/33/12/527113312.db2.gz KISVAASFGZJBCY-UHFFFAOYSA-N 0 0 198.306 3.466 50 30 endogenous,in-man AGEARN