smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1CCC(CC(=O)[O-])CC1 37743306 537820573 /nfs/dbraw/zinc/82/05/73/537820573.db2.gz UIUUWKDQRHXTBV-UHFFFAOYSA-N -1 0 184.279 3.068 50 0 AGAARM Cc1ccc(C(C)C)cc1[S-] 77262204 537870570 /nfs/dbraw/zinc/87/05/70/537870570.db2.gz LPAXQAHKKBQAEP-UHFFFAOYSA-N -1 0 166.289 3.407 50 0 AGAARM CC[C@H](C(=O)[O-])C1CCC(C)(C)CC1 82384269 537881661 /nfs/dbraw/zinc/88/16/61/537881661.db2.gz ZGSFYBDOEOPANW-JTQLQIEISA-N -1 0 198.306 3.314 50 0 AGAARM CC[C@@H](C(=O)[O-])C1CCC(C)(C)CC1 82384270 537882832 /nfs/dbraw/zinc/88/28/32/537882832.db2.gz ZGSFYBDOEOPANW-SNVBAGLBSA-N -1 0 198.306 3.314 50 0 AGAARM O=C([O-])CC1CCC2(CCCC2)CC1 84238890 537904925 /nfs/dbraw/zinc/90/49/25/537904925.db2.gz LEEUEVOIJKGQQY-UHFFFAOYSA-N -1 0 196.290 3.212 50 0 AGAARM CCC1CCC([C@@H](CC)C(=O)[O-])CC1 86338739 537929821 /nfs/dbraw/zinc/92/98/21/537929821.db2.gz YPLIGJDAVFIULS-VQXHTEKXSA-N -1 0 198.306 3.314 50 0 AGAARM CC[C@H](C(=O)[O-])C1C[C@@H](C)C[C@H](C)C1 86338731 537930560 /nfs/dbraw/zinc/93/05/60/537930560.db2.gz GBJFKPNVKOAZAJ-QXEWZRGKSA-N -1 0 198.306 3.170 50 0 AGAARM CCC1CCC([C@H](CC)C(=O)[O-])CC1 86338741 537932071 /nfs/dbraw/zinc/93/20/71/537932071.db2.gz YPLIGJDAVFIULS-ILDUYXDCSA-N -1 0 198.306 3.314 50 0 AGAARM CC(C)C1CCC([C@@H](C)C(=O)[O-])CC1 86717909 537933189 /nfs/dbraw/zinc/93/31/89/537933189.db2.gz QBAAFBWPEJVFEG-KPPDAEKUSA-N -1 0 198.306 3.170 50 0 AGAARM C[C@@H]1C[C@@H]([C@@H](C)C(=O)[O-])CC(C)(C)C1 86717668 537934215 /nfs/dbraw/zinc/93/42/15/537934215.db2.gz ZCSAMXOOLFQIQH-OPRDCNLKSA-N -1 0 198.306 3.170 50 0 AGAARM C[C@@H]1C[C@H]([C@@H](C)C(=O)[O-])CC(C)(C)C1 86717665 537934228 /nfs/dbraw/zinc/93/42/28/537934228.db2.gz ZCSAMXOOLFQIQH-BBBLOLIVSA-N -1 0 198.306 3.170 50 0 AGAARM CCCC1CCC([C@@H](C)C(=O)[O-])CC1 86717315 537934388 /nfs/dbraw/zinc/93/43/88/537934388.db2.gz OBLRHNHSBRHPRN-KPPDAEKUSA-N -1 0 198.306 3.314 50 0 AGAARM CCCC1CCC([C@H](C)C(=O)[O-])CC1 86717317 537934831 /nfs/dbraw/zinc/93/48/31/537934831.db2.gz OBLRHNHSBRHPRN-WHXUTIOJSA-N -1 0 198.306 3.314 50 0 AGAARM CC(C)C1CCC([C@H](C)C(=O)[O-])CC1 86717911 537935791 /nfs/dbraw/zinc/93/57/91/537935791.db2.gz QBAAFBWPEJVFEG-WHXUTIOJSA-N -1 0 198.306 3.170 50 0 AGAARM C[C@H](C(=O)[O-])[C@@H]1C[C@@H](C)CC(C)(C)C1 168688445 538176806 /nfs/dbraw/zinc/17/68/06/538176806.db2.gz ZCSAMXOOLFQIQH-KXUCPTDWSA-N -1 0 198.306 3.170 50 0 AGAARM C[C@H](C(=O)[O-])[C@H]1C[C@@H](C)CC(C)(C)C1 168688551 538178046 /nfs/dbraw/zinc/17/80/46/538178046.db2.gz ZCSAMXOOLFQIQH-UTLUCORTSA-N -1 0 198.306 3.170 50 0 AGAARM CC[C@H](C(=O)[O-])C1C[C@H](C)C[C@@H](C)C1 222297713 538196794 /nfs/dbraw/zinc/19/67/94/538196794.db2.gz GBJFKPNVKOAZAJ-KKZNHRDASA-N -1 0 198.306 3.170 50 0 AGAARM Cc1cc([S-])ccc1C(C)C 669371993 538442468 /nfs/dbraw/zinc/44/24/68/538442468.db2.gz GJUOCNLIBXXPSJ-UHFFFAOYSA-N -1 0 166.289 3.407 50 0 AGAARM CCC(CC)c1ccc(C(=O)[O-])s1 146599529 673937796 /nfs/dbraw/zinc/93/77/96/673937796.db2.gz DQQVTWUDRAOYNY-UHFFFAOYSA-N -1 0 198.287 3.350 50 0 AGAARM CC[C@H](C(=O)[O-])[C@@H]1C[C@@H](C)C[C@@H](C)C1 252593760 566286325 /nfs/dbraw/zinc/28/63/25/566286325.db2.gz GBJFKPNVKOAZAJ-ZDCRXTMVSA-N -1 0 198.306 3.170 50 0 AGAARM CC[C@@H](C(=O)[O-])[C@@H]1C[C@@H](C)C[C@@H](C)C1 252593759 566287045 /nfs/dbraw/zinc/28/70/45/566287045.db2.gz GBJFKPNVKOAZAJ-VPOLOUISSA-N -1 0 198.306 3.170 50 0 AGAARM CCC(CC)c1cccc(C(=O)[O-])c1 107179344 571803096 /nfs/dbraw/zinc/80/30/96/571803096.db2.gz GWWWYAUIFRHGME-UHFFFAOYSA-N -1 0 192.258 3.288 50 0 AGAARM CCC(CC)c1ccc(C(=O)[O-])cc1 107179348 571803191 /nfs/dbraw/zinc/80/31/91/571803191.db2.gz WCTRNKQBQXROAT-UHFFFAOYSA-N -1 0 192.258 3.288 50 0 AGAARM [S-]c1ccc2ccccc2c1 1680382 574411421 /nfs/dbraw/zinc/41/14/21/574411421.db2.gz RFCQDOVPMUSZMN-UHFFFAOYSA-N -1 0 160.241 3.129 50 0 endogenous,in-man AGAARM CCCC[C@@H](CC)CCC(=O)[O-] 1850596 574411565 /nfs/dbraw/zinc/41/15/65/574411565.db2.gz PWKJMPFEQOHBAC-SECBINFHSA-N -1 0 172.268 3.068 50 0 endogenous,in-man AGAARM CCCC[C@H](CC)CCC(=O)[O-] 1850597 574411576 /nfs/dbraw/zinc/41/15/76/574411576.db2.gz PWKJMPFEQOHBAC-VIFPVBQESA-N -1 0 172.268 3.068 50 0 endogenous,in-man AGAARM C[C@@H]1CC[C@](C)(/C=C\C(=O)[O-])C1(C)C 299805388 487139447 /nfs/dbraw/zinc/13/94/47/487139447.db2.gz LPNYOYLEBMHUDR-PFIZQADSSA-N -1 0 196.290 3.090 50 0 AGAARM CC(C)c1ccc(Cl)cc1C(=O)[O-] 214131513 583461862 /nfs/dbraw/zinc/46/18/62/583461862.db2.gz HIHNXAIDKKRHQL-UHFFFAOYSA-N -1 0 198.649 3.162 50 0 AGAARM CC(C)c1cc(C(=O)[O-])c(C(C)C)o1 77078389 490023318 /nfs/dbraw/zinc/02/33/18/490023318.db2.gz MRCUTSKFVSDVES-UHFFFAOYSA-N -1 0 196.246 3.225 50 0 AGAARM CCCC12CCC(C(=O)[O-])(CC1)CC2 208609 342931657 /nfs/dbraw/zinc/93/16/57/342931657.db2.gz SMKDVIZYHSWNMF-UHFFFAOYSA-N -1 0 196.290 3.212 50 0 AGAARM CCCCC[C@@H](CCC)C(=O)[O-] 2010962 342966469 /nfs/dbraw/zinc/96/64/69/342966469.db2.gz RXGPYPPCEXISOV-SECBINFHSA-N -1 0 172.268 3.068 50 0 AGAARM CC[C@H](CC1CCCCC1)C(=O)[O-] 40377755 343217551 /nfs/dbraw/zinc/21/75/51/343217551.db2.gz GDZWTZDSOFTWKE-SNVBAGLBSA-N -1 0 184.279 3.068 50 0 in-vitro AGAARM Cc1cc2[n-]c(=S)sc2cc1C 45237237 343271681 /nfs/dbraw/zinc/27/16/81/343271681.db2.gz FFQWZJULSCUVRK-UHFFFAOYSA-N -1 0 195.312 3.202 50 0 in-vitro AGAARM O=C([O-])c1ccc(C2CCCC2)s1 54077849 343317659 /nfs/dbraw/zinc/31/76/59/343317659.db2.gz MVXKMCSYTLHLEY-UHFFFAOYSA-N -1 0 196.271 3.104 50 0 AGAARM Cc1ccc(C(C)C)c([S-])c1 71773695 343557650 /nfs/dbraw/zinc/55/76/50/343557650.db2.gz NQRDWRPSYDFYNE-UHFFFAOYSA-N -1 0 166.289 3.407 50 0 AGAARM CCCCCC[C@@H](CC)CC(=O)[O-] 104377969 343731374 /nfs/dbraw/zinc/73/13/74/343731374.db2.gz KOWGPBWKHLXKDZ-SNVBAGLBSA-N -1 0 186.295 3.458 50 0 AGAARM CC(C)(C(=O)[O-])C1=CCCCCCC1 33844023 166341050 /nfs/dbraw/zinc/34/10/50/166341050.db2.gz FCGVISPTBAIJKB-UHFFFAOYSA-N -1 0 196.290 3.378 50 0 AGAARM CC(C)(C)C1CCC(=CC(=O)[O-])CC1 21812300 166347944 /nfs/dbraw/zinc/34/79/44/166347944.db2.gz ZFBQFTSUDMDMDU-UHFFFAOYSA-N -1 0 196.290 3.234 50 0 AGAARM CC(C)(C)C1CCC(CC(=O)[O-])CC1 395697 166349222 /nfs/dbraw/zinc/34/92/22/166349222.db2.gz UEERPCZVXPLDMN-UHFFFAOYSA-N -1 0 198.306 3.314 50 0 in-vitro AGAARM CC(C)(C)CCCCCC(=O)[O-] 1849686 166351128 /nfs/dbraw/zinc/35/11/28/166351128.db2.gz YPIFGDQKSSMYHQ-UHFFFAOYSA-N -1 0 172.268 3.068 50 0 in-vitro AGAARM CC(C)(C)c1ccc([S-])cc1 19850667 166383018 /nfs/dbraw/zinc/38/30/18/166383018.db2.gz GNXBFFHXJDZGEK-UHFFFAOYSA-N -1 0 166.289 3.273 50 0 in-vitro AGAARM CC(C)(C)c1ccccc1[S-] 29786738 166386281 /nfs/dbraw/zinc/38/62/81/166386281.db2.gz BKMGLHQPYYCKPO-UHFFFAOYSA-N -1 0 166.289 3.273 50 0 AGAARM CC(C)(C)c1cccc([S-])c1 31829575 166386977 /nfs/dbraw/zinc/38/69/77/166386977.db2.gz JIBAYVMQQFJSGC-UHFFFAOYSA-N -1 0 166.289 3.273 50 0 AGAARM CC(C)(CC(=O)[O-])C1CCCCC1 83823007 166391866 /nfs/dbraw/zinc/39/18/66/166391866.db2.gz JCXGQIWLPQIURF-UHFFFAOYSA-N -1 0 184.279 3.068 50 0 in-vitro AGAARM CC(C)CCCCCCCC(=O)[O-] 2578904 166439398 /nfs/dbraw/zinc/43/93/98/166439398.db2.gz VSAJTRPXXNCHGB-UHFFFAOYSA-N -1 0 186.295 3.458 50 0 endogenous,in-man AGAARM CC(C)CCC1CCC(C(=O)[O-])CC1 107141616 166439514 /nfs/dbraw/zinc/43/95/14/166439514.db2.gz MDBDYIYBCFZCGP-UHFFFAOYSA-N -1 0 198.306 3.314 50 0 in-vitro AGAARM CCCC(=O)c1ccc([O-])c(Cl)c1 41209589 166836025 /nfs/dbraw/zinc/83/60/25/166836025.db2.gz WCEAOVHOUWMGEC-UHFFFAOYSA-N -1 0 198.649 3.028 50 0 AGAARM CCCCC(CC)(CC)C(=O)[O-] 1555540 166844652 /nfs/dbraw/zinc/84/46/52/166844652.db2.gz IMHQFVGHBDXALM-UHFFFAOYSA-N -1 0 172.268 3.068 50 0 in-vitro AGAARM CCCCC(CCCC)C(=O)[O-] 1587627 166844896 /nfs/dbraw/zinc/84/48/96/166844896.db2.gz KQYRYPXQPKPVSP-UHFFFAOYSA-N -1 0 172.268 3.068 50 0 AGAARM CCCCCCC(C)(C)C(=O)[O-] 1849680 166849279 /nfs/dbraw/zinc/84/92/79/166849279.db2.gz IKNDGHRNXGEHTO-UHFFFAOYSA-N -1 0 172.268 3.068 50 0 AGAARM CCCCCC[C@@H](CC)C(=O)[O-] 5820436 166855713 /nfs/dbraw/zinc/85/57/13/166855713.db2.gz DMUXSGAKEXSNGN-SECBINFHSA-N -1 0 172.268 3.068 50 0 AGAARM CCCCCC[C@@](C)(CC)C(=O)[O-] 39410208 166858088 /nfs/dbraw/zinc/85/80/88/166858088.db2.gz QJPPPIFMLKUMEW-LLVKDONJSA-N -1 0 186.295 3.458 50 0 in-vitro AGAARM CCCCC[C@H]1CC[C@H](C(=O)[O-])CC1 100005291 166873197 /nfs/dbraw/zinc/87/31/97/166873197.db2.gz RVLAXPQGTRTHEV-PHIMTYICSA-N -1 0 198.306 3.458 50 0 AGAARM CCCCC[C@@](C)(CC)C(=O)[O-] 34369557 166874797 /nfs/dbraw/zinc/87/47/97/166874797.db2.gz KTCIQOVSDDBEIG-SNVBAGLBSA-N -1 0 172.268 3.068 50 0 in-vitro AGAARM CCCCC[C@](C)(CC)C(=O)[O-] 2578870 166876371 /nfs/dbraw/zinc/87/63/71/166876371.db2.gz KTCIQOVSDDBEIG-JTQLQIEISA-N -1 0 172.268 3.068 50 0 in-vitro AGAARM CCCCC[C@H](CCC)C(=O)[O-] 2010963 166876378 /nfs/dbraw/zinc/87/63/78/166876378.db2.gz RXGPYPPCEXISOV-VIFPVBQESA-N -1 0 172.268 3.068 50 0 AGAARM CCCC[C@@H](C(=O)[O-])C1=CCCCC1 5554189 166912381 /nfs/dbraw/zinc/91/23/81/166912381.db2.gz ZTXTUIUYIXIUQV-LLVKDONJSA-N -1 0 196.290 3.378 50 0 AGAARM CCCC[C@H](C(=O)[O-])C1=CCCCC1 4706395 166922099 /nfs/dbraw/zinc/92/20/99/166922099.db2.gz ZTXTUIUYIXIUQV-NSHDSACASA-N -1 0 196.290 3.378 50 0 AGAARM CCCC[C@H]1CC[C@@H](C(=O)[O-])CC1 103163559 166928756 /nfs/dbraw/zinc/92/87/56/166928756.db2.gz BALGERHMIXFENA-MGCOHNPYSA-N -1 0 184.279 3.068 50 0 in-vitro AGAARM CCC[C@@H](C)CCCCCC(=O)[O-] 3074792 167028474 /nfs/dbraw/zinc/02/84/74/167028474.db2.gz YEHCRJVIRISVRJ-SNVBAGLBSA-N -1 0 186.295 3.458 50 0 biogenic AGAARM CCC[C@@H](C)c1ccc(C(=O)[O-])cc1 409675 167038863 /nfs/dbraw/zinc/03/88/63/167038863.db2.gz XSYVYNBKHGSGMH-SECBINFHSA-N -1 0 192.258 3.288 50 0 AGAARM CCC[C@@H](CC(=O)[O-])c1ccccc1 5560808 167039857 /nfs/dbraw/zinc/03/98/57/167039857.db2.gz FAKRRHVLIIJNGL-NSHDSACASA-N -1 0 192.258 3.045 50 0 AGAARM CCC[C@@H](CC1CCCC1)C(=O)[O-] 48733242 167040500 /nfs/dbraw/zinc/04/05/00/167040500.db2.gz LNJSYAKSDAYQAX-JTQLQIEISA-N -1 0 184.279 3.068 50 0 in-vitro AGAARM CCC[C@@H](CC1CCCCC1)C(=O)[O-] 40377822 167041058 /nfs/dbraw/zinc/04/10/58/167041058.db2.gz QFRLVQNKXUNDHJ-NSHDSACASA-N -1 0 198.306 3.458 50 0 in-vitro AGAARM CCC[C@@H]1CCCC[C@@H]1CC(=O)[O-] 395729 167051955 /nfs/dbraw/zinc/05/19/55/167051955.db2.gz OOSUDHWNRPITAQ-NXEZZACHSA-N -1 0 184.279 3.068 50 0 AGAARM CCC[C@@H]1CCCC[C@H]1CC(=O)[O-] 395727 167052788 /nfs/dbraw/zinc/05/27/88/167052788.db2.gz OOSUDHWNRPITAQ-ZJUUUORDSA-N -1 0 184.279 3.068 50 0 AGAARM CCC[C@H](C)CCCCCC(=O)[O-] 3074793 167063803 /nfs/dbraw/zinc/06/38/03/167063803.db2.gz YEHCRJVIRISVRJ-JTQLQIEISA-N -1 0 186.295 3.458 50 0 biogenic AGAARM CCC[C@H](C)c1ccc(C(=O)[O-])cc1 409676 167072457 /nfs/dbraw/zinc/07/24/57/167072457.db2.gz XSYVYNBKHGSGMH-VIFPVBQESA-N -1 0 192.258 3.288 50 0 AGAARM CCC[C@H](CC(=O)[O-])c1ccccc1 5561114 167074471 /nfs/dbraw/zinc/07/44/71/167074471.db2.gz FAKRRHVLIIJNGL-LLVKDONJSA-N -1 0 192.258 3.045 50 0 AGAARM CCC[C@H](CC1CCCC1)C(=O)[O-] 48733245 167075547 /nfs/dbraw/zinc/07/55/47/167075547.db2.gz LNJSYAKSDAYQAX-SNVBAGLBSA-N -1 0 184.279 3.068 50 0 in-vitro AGAARM CCC[C@H](CC1CCCCC1)C(=O)[O-] 40377823 167076362 /nfs/dbraw/zinc/07/63/62/167076362.db2.gz QFRLVQNKXUNDHJ-LLVKDONJSA-N -1 0 198.306 3.458 50 0 in-vitro AGAARM CCC[C@H]1CCCC[C@@H]1CC(=O)[O-] 395728 167088269 /nfs/dbraw/zinc/08/82/69/167088269.db2.gz OOSUDHWNRPITAQ-VHSXEESVSA-N -1 0 184.279 3.068 50 0 AGAARM CCC[C@H]1CCCC[C@H]1CC(=O)[O-] 395726 167088544 /nfs/dbraw/zinc/08/85/44/167088544.db2.gz OOSUDHWNRPITAQ-UWVGGRQHSA-N -1 0 184.279 3.068 50 0 AGAARM CC[C@@H](C(=O)[O-])C1CCCCCC1 82393125 167445568 /nfs/dbraw/zinc/44/55/68/167445568.db2.gz MOASVPXRPKLDQS-SNVBAGLBSA-N -1 0 184.279 3.068 50 0 AGAARM CC[C@H](C(=O)[O-])C1CCCCCC1 82393124 167592391 /nfs/dbraw/zinc/59/23/91/167592391.db2.gz MOASVPXRPKLDQS-JTQLQIEISA-N -1 0 184.279 3.068 50 0 AGAARM CCc1ccc2oc(=S)[n-]c2c1 39074647 167746540 /nfs/dbraw/zinc/74/65/40/167746540.db2.gz ATVVRGQASASJTO-UHFFFAOYSA-N -1 0 179.244 3.053 50 0 AGAARM CSC(=S)[N-]c1ccc(C)cc1 285022 168297503 /nfs/dbraw/zinc/29/75/03/168297503.db2.gz REZSHMNTHXMXJM-UHFFFAOYSA-N -1 0 197.328 3.055 50 0 AGAARM CSC(=S)[N-]c1cccc(C)c1 36644053 168297608 /nfs/dbraw/zinc/29/76/08/168297608.db2.gz ICBYDGHXROQKEW-UHFFFAOYSA-N -1 0 197.328 3.055 50 0 AGAARM Cc1cc2[n-]c(=S)oc2cc1C 34413892 168784261 /nfs/dbraw/zinc/78/42/61/168784261.db2.gz LORHQKQOLIUHTF-UHFFFAOYSA-N -1 0 179.244 3.107 50 0 AGAARM Cc1cccc2sc(=S)[n-]c12 6491452 168881585 /nfs/dbraw/zinc/88/15/85/168881585.db2.gz JACGKHGTBZGVMW-UHFFFAOYSA-N -1 0 181.285 3.267 50 0 AGAARM Fc1cc([S-])c(Cl)c(Cl)c1 238614085 169081656 /nfs/dbraw/zinc/08/16/56/169081656.db2.gz SSUBBMSNQVKJAM-UHFFFAOYSA-N -1 0 197.061 3.421 50 0 AGAARM Fc1cc([S-])cc(Cl)c1Cl 263624636 169081933 /nfs/dbraw/zinc/08/19/33/169081933.db2.gz SDOVFDQMNGBERI-UHFFFAOYSA-N -1 0 197.061 3.421 50 0 AGAARM Fc1ccc([S-])c(C(F)(F)F)c1 36532986 169083980 /nfs/dbraw/zinc/08/39/80/169083980.db2.gz LOPJANCIZXDRRR-UHFFFAOYSA-N -1 0 196.168 3.133 50 0 AGAARM Fc1ccc([S-])cc1C(F)(F)F 36532990 169084493 /nfs/dbraw/zinc/08/44/93/169084493.db2.gz ZJMVICZUOVOBPE-UHFFFAOYSA-N -1 0 196.168 3.133 50 0 AGAARM O=C([O-])C1CCC2(CCCCC2)CC1 1748918 169336487 /nfs/dbraw/zinc/33/64/87/169336487.db2.gz IMZALJRIJNIAON-UHFFFAOYSA-N -1 0 196.290 3.212 50 0 AGAARM O=C([O-])CCCCC1CCCCC1 1577134 169337590 /nfs/dbraw/zinc/33/75/90/169337590.db2.gz YMUHUYBRWUUAJF-UHFFFAOYSA-N -1 0 184.279 3.212 50 0 AGAARM O=C([O-])C[C@@H]1CCC[C@H]2CCCC[C@@H]12 104398089 169342539 /nfs/dbraw/zinc/34/25/39/169342539.db2.gz LZILGJHQBKWXGQ-OUAUKWLOSA-N -1 0 196.290 3.068 50 0 AGAARM O=C([O-])C[C@@H]1CCC[C@H]2CCCC[C@H]12 17289860 169342570 /nfs/dbraw/zinc/34/25/70/169342570.db2.gz LZILGJHQBKWXGQ-VWYCJHECSA-N -1 0 196.290 3.068 50 0 AGAARM O=C([O-])C[C@@H]1CCC[C@@H]2CCCC[C@@H]21 1444895 169342722 /nfs/dbraw/zinc/34/27/22/169342722.db2.gz LZILGJHQBKWXGQ-DCAQKATOSA-N -1 0 196.290 3.068 50 0 AGAARM O=C([O-])c1cc(C2CCCC2)cs1 40449062 169355523 /nfs/dbraw/zinc/35/55/23/169355523.db2.gz BGTLLBGWHGRDLD-UHFFFAOYSA-N -1 0 196.271 3.104 50 0 AGAARM O=C([O-])c1ccc(C2CCCC2)cc1 5945065 169357292 /nfs/dbraw/zinc/35/72/92/169357292.db2.gz URANGAMHASGWGX-UHFFFAOYSA-N -1 0 190.242 3.042 50 0 in-vitro AGAARM O=C([O-])c1ccc(-c2ccccc2)cc1 157472 169357438 /nfs/dbraw/zinc/35/74/38/169357438.db2.gz NNJMFJSKMRYHSR-UHFFFAOYSA-N -1 0 198.221 3.052 50 0 in-vitro AGAARM S=c1[n-]c2ccc(Cl)cc2o1 2655580 169462745 /nfs/dbraw/zinc/46/27/45/169462745.db2.gz HAASPZUBSZGCKU-UHFFFAOYSA-N -1 0 185.635 3.144 50 0 in-vitro AGAARM [S-]c1cccc(Cl)c1Cl 167058 170992662 /nfs/dbraw/zinc/99/26/62/170992662.db2.gz QGRKONUHHGBHRB-UHFFFAOYSA-N -1 0 179.071 3.282 50 0 in-vitro AGAARM [S-]c1ccc(Cl)cc1Cl 167078 170992926 /nfs/dbraw/zinc/99/29/26/170992926.db2.gz FGBVJFREPSJSNG-UHFFFAOYSA-N -1 0 179.071 3.282 50 0 in-vitro AGAARM [S-]c1ccc(Cl)c(Cl)c1 388263 170994092 /nfs/dbraw/zinc/99/40/92/170994092.db2.gz HNJZDPKMMZXSKT-UHFFFAOYSA-N -1 0 179.071 3.282 50 0 in-vitro AGAARM O=C([O-])c1cccc(C2CCCC2)c1 1715565 171001663 /nfs/dbraw/zinc/00/16/63/171001663.db2.gz GQVWASOWRGJNCI-UHFFFAOYSA-N -1 0 190.242 3.042 50 0 in-vitro AGAARM O=C([O-])c1cccc(-c2ccccc2)c1 1729991 171002281 /nfs/dbraw/zinc/00/22/81/171002281.db2.gz XNLWJFYYOIRPIO-UHFFFAOYSA-N -1 0 198.221 3.052 50 0 in-vitro AGAARM [S-]c1cccc2ccccc12 1846581 171003099 /nfs/dbraw/zinc/00/30/99/171003099.db2.gz SEXOVMIIVBKGGM-UHFFFAOYSA-N -1 0 160.241 3.129 50 0 in-vitro AGAARM [O-]c1c(Cl)cccc1C(F)(F)F 2568248 171007401 /nfs/dbraw/zinc/00/74/01/171007401.db2.gz GIBYEQRMTYSGII-UHFFFAOYSA-N -1 0 196.555 3.064 50 0 in-vitro AGAARM CCC/C=C\c1ccc(C(=O)[O-])cc1 16698265 171030506 /nfs/dbraw/zinc/03/05/06/171030506.db2.gz WPYZZVKPJHDAOE-PLNGDYQASA-N -1 0 190.242 3.198 50 0 AGAARM CNc1ccc(C(C)C)cc1[S-] 20404753 171039729 /nfs/dbraw/zinc/03/97/29/171039729.db2.gz RFRYKBFCMHVNCQ-UHFFFAOYSA-N -1 0 181.304 3.140 50 0 AGAARM CC(C)c1ccccc1[S-] 21303075 171040309 /nfs/dbraw/zinc/04/03/09/171040309.db2.gz QEDRUXIMTJVXFL-UHFFFAOYSA-N -1 0 152.262 3.099 50 0 in-vitro AGAARM O=C([O-])c1ccccc1C1CCCC1 38316709 171044534 /nfs/dbraw/zinc/04/45/34/171044534.db2.gz RPRGWESZAIJLOZ-UHFFFAOYSA-N -1 0 190.242 3.042 50 0 AGAARM Fc1c(Cl)cc([S-])cc1Cl 36532721 171061407 /nfs/dbraw/zinc/06/14/07/171061407.db2.gz YCKRLXQDUDACHI-UHFFFAOYSA-N -1 0 197.061 3.421 50 0 AGAARM Fc1ccc(C(F)(F)F)cc1[S-] 36532988 171061582 /nfs/dbraw/zinc/06/15/82/171061582.db2.gz KWAZFGPHDLINBM-UHFFFAOYSA-N -1 0 196.168 3.133 50 0 AGAARM CC(C)c1cccc(Cl)c1O 39647382 171079684 /nfs/dbraw/zinc/07/96/84/171079684.db2.gz OMVPLNVGFKQPDD-UHFFFAOYSA-N -1 0 170.639 3.169 50 0 AGAARM O=C([O-])C1(CC2CCCC2)CCCC1 54632569 171099593 /nfs/dbraw/zinc/09/95/93/171099593.db2.gz KPZUOPNGYIORSR-UHFFFAOYSA-N -1 0 196.290 3.212 50 0 AGAARM S=c1[nH]c(Cl)cc2ccccc12 95099991 171136076 /nfs/dbraw/zinc/13/60/76/171136076.db2.gz JZZOOWWCFYKCGE-UHFFFAOYSA-N -1 0 195.674 3.177 50 0 AGAARM CC(C)=CCC/C(C)=C/CC(=O)[O-] 43875623 171151293 /nfs/dbraw/zinc/15/12/93/171151293.db2.gz UAXLWQGEEXDYOB-JXMROGBWSA-N -1 0 182.263 3.154 50 0 AGAARM Fc1c([S-])cc(Cl)cc1Cl 238566311 171186443 /nfs/dbraw/zinc/18/64/43/171186443.db2.gz XPRNPJYUJDZIFC-UHFFFAOYSA-N -1 0 197.061 3.421 50 0 AGAARM Fc1cc(Cl)cc([S-])c1Cl 263624966 171188095 /nfs/dbraw/zinc/18/80/95/171188095.db2.gz VPZDLYIFEHSQMA-UHFFFAOYSA-N -1 0 197.061 3.421 50 0 AGAARM Fc1cc(Cl)c(Cl)cc1[S-] 263624892 171188250 /nfs/dbraw/zinc/18/82/50/171188250.db2.gz UYBOCFWGSBKUEP-UHFFFAOYSA-N -1 0 197.061 3.421 50 0 AGAARM CCCCCC[C@@H](C)CC(=O)[O-] 1656293 342954845 /nfs/dbraw/zinc/95/48/45/342954845.db2.gz ZDIXEQISPGRDEB-SECBINFHSA-N -1 0 172.268 3.068 50 0 in-vitro AGAARM Cc1cc(=S)[nH]c2ccccc12 126110 342927250 /nfs/dbraw/zinc/92/72/50/342927250.db2.gz OJOPTXKXKPMMGC-UHFFFAOYSA-N -1 0 175.256 3.206 50 0 in-vitro AGAARM [S-]c1cc(Cl)ccc1Cl 152966 342928653 /nfs/dbraw/zinc/92/86/53/342928653.db2.gz QIULLHZMZMGGFH-UHFFFAOYSA-N -1 0 179.071 3.282 50 0 AGAARM O=C([O-])c1ccccc1-c1ccccc1 155990 342928966 /nfs/dbraw/zinc/92/89/66/342928966.db2.gz ILYSAKHOYBPSPC-UHFFFAOYSA-N -1 0 198.221 3.052 50 0 in-vitro AGAARM CC1(C(=O)[O-])CCC(C(C)(C)C)CC1 345855 342934788 /nfs/dbraw/zinc/93/47/88/342934788.db2.gz YNCDKLHCNIQGGP-UHFFFAOYSA-N -1 0 198.306 3.314 50 0 AGAARM [O-]c1ccc(Cl)c(Cl)c1Cl 388324 342935586 /nfs/dbraw/zinc/93/55/86/342935586.db2.gz HSQFVBWFPBKHEB-UHFFFAOYSA-N -1 0 197.448 3.352 50 0 in-vitro AGAARM [O-]c1c(Cl)ccc(Cl)c1Cl 388308 342935598 /nfs/dbraw/zinc/93/55/98/342935598.db2.gz XGCHAIDDPMFRLJ-UHFFFAOYSA-N -1 0 197.448 3.352 50 0 in-vitro AGAARM [O-]c1c(Cl)cc(Cl)cc1Cl 391974 342936820 /nfs/dbraw/zinc/93/68/20/342936820.db2.gz LINPIYWFGCPVIE-UHFFFAOYSA-N -1 0 197.448 3.352 50 0 in-vitro AGAARM [S-]c1cc(Cl)cc(Cl)c1 404018 342938699 /nfs/dbraw/zinc/93/86/99/342938699.db2.gz WRXIPCQPHZMXOO-UHFFFAOYSA-N -1 0 179.071 3.282 50 0 in-vitro AGAARM [S-]c1c(Cl)cccc1Cl 407082 342938807 /nfs/dbraw/zinc/93/88/07/342938807.db2.gz JBISHCXLCGVPGW-UHFFFAOYSA-N -1 0 179.071 3.282 50 0 in-vitro AGAARM Cc1cc(Cl)c([O-])c(Cl)c1 1600060 342950836 /nfs/dbraw/zinc/95/08/36/342950836.db2.gz YXEOEPYIBGTLML-UHFFFAOYSA-N -1 0 177.030 3.007 50 0 in-vitro AGAARM CCCCCc1ccc(C(=O)[O-])cc1 1674008 342956913 /nfs/dbraw/zinc/95/69/13/342956913.db2.gz CWYNKKGQJYAHQG-UHFFFAOYSA-N -1 0 192.258 3.118 50 0 in-vitro AGAARM CCCC[C@H](C(=O)[O-])C1CCCC1 1690193 342959127 /nfs/dbraw/zinc/95/91/27/342959127.db2.gz LRAVOQZFSQRPTM-JTQLQIEISA-N -1 0 184.279 3.068 50 0 AGAARM CCCCCC1CCC(C(=O)[O-])CC1 1697889 342960036 /nfs/dbraw/zinc/96/00/36/342960036.db2.gz RVLAXPQGTRTHEV-UHFFFAOYSA-N -1 0 198.306 3.458 50 0 in-vitro AGAARM CCCCC[C@H](C)CCC(=O)[O-] 1850430 342965090 /nfs/dbraw/zinc/96/50/90/342965090.db2.gz WQTZCQIRCYSUBQ-VIFPVBQESA-N -1 0 172.268 3.068 50 0 endogenous,in-man AGAARM CCCCC[C@@H](C)CCC(=O)[O-] 1850428 342965224 /nfs/dbraw/zinc/96/52/24/342965224.db2.gz WQTZCQIRCYSUBQ-SECBINFHSA-N -1 0 172.268 3.068 50 0 endogenous,in-man AGAARM CCCC[C@@H](C(=O)[O-])C1CCCC1 2044168 342969289 /nfs/dbraw/zinc/96/92/89/342969289.db2.gz LRAVOQZFSQRPTM-SNVBAGLBSA-N -1 0 184.279 3.068 50 0 AGAARM CCCCCC[C@@H](CCC)C(=O)[O-] 2509961 342972764 /nfs/dbraw/zinc/97/27/64/342972764.db2.gz YCYMCMYLORLIJX-SNVBAGLBSA-N -1 0 186.295 3.458 50 0 investigational AGAARM CCCCC1CCC(C(=O)[O-])CC1 2522862 342974191 /nfs/dbraw/zinc/97/41/91/342974191.db2.gz BALGERHMIXFENA-UHFFFAOYSA-N -1 0 184.279 3.068 50 0 in-vitro AGAARM CCCCCC[C@H](CC)C(=O)[O-] 2569688 342977656 /nfs/dbraw/zinc/97/76/56/342977656.db2.gz DMUXSGAKEXSNGN-VIFPVBQESA-N -1 0 172.268 3.068 50 0 AGAARM CCCCC[C@H](CC)CC(=O)[O-] 2570871 342977813 /nfs/dbraw/zinc/97/78/13/342977813.db2.gz DGZZHLSSAUIDSX-VIFPVBQESA-N -1 0 172.268 3.068 50 0 AGAARM CCCCCC[C@](C)(CC)C(=O)[O-] 2578876 342978464 /nfs/dbraw/zinc/97/84/64/342978464.db2.gz QJPPPIFMLKUMEW-NSHDSACASA-N -1 0 186.295 3.458 50 0 in-vitro AGAARM CCCCCC[C@H](CC)CC(=O)[O-] 2578882 342978478 /nfs/dbraw/zinc/97/84/78/342978478.db2.gz KOWGPBWKHLXKDZ-JTQLQIEISA-N -1 0 186.295 3.458 50 0 AGAARM CCCCCC[C@H](C)CC(=O)[O-] 2579338 342978657 /nfs/dbraw/zinc/97/86/57/342978657.db2.gz ZDIXEQISPGRDEB-VIFPVBQESA-N -1 0 172.268 3.068 50 0 in-vitro AGAARM Cc1cc(Cl)c(C)cc1[S-] 2584569 342979273 /nfs/dbraw/zinc/97/92/73/342979273.db2.gz OJYSHGUXHULIBN-UHFFFAOYSA-N -1 0 172.680 3.246 50 0 AGAARM CC1=C(/C=C/C(=O)[O-])C(C)(C)CCC1 3954496 342986461 /nfs/dbraw/zinc/98/64/61/342986461.db2.gz RCVGWZAQWMJQHG-VOTSOKGWSA-N -1 0 194.274 3.154 50 0 in-vitro AGAARM Cc1ccc(Cl)c([O-])c1Cl 5781226 343008397 /nfs/dbraw/zinc/00/83/97/343008397.db2.gz SXHLRMKATYCFRY-UHFFFAOYSA-N -1 0 177.030 3.007 50 0 in-vitro AGAARM CCC(C)(C)c1ccccc1C(=O)[O-] 7023251 343017060 /nfs/dbraw/zinc/01/70/60/343017060.db2.gz XFUJPVTUKBTYQP-UHFFFAOYSA-N -1 0 192.258 3.072 50 0 AGAARM CCC(C)(C)c1ccc(C(=O)[O-])cc1 7023272 343017420 /nfs/dbraw/zinc/01/74/20/343017420.db2.gz YFFAAVQQUYFOTD-UHFFFAOYSA-N -1 0 192.258 3.072 50 0 in-vitro AGAARM CC(C)c1ccc([S-])cc1 19850242 343061982 /nfs/dbraw/zinc/06/19/82/343061982.db2.gz APDUDRFJNCIWAG-UHFFFAOYSA-N -1 0 152.262 3.099 50 0 in-vitro AGAARM CCCCc1ccc([S-])cc1 20431089 343073142 /nfs/dbraw/zinc/07/31/42/343073142.db2.gz PVQZSZNJUBQKJW-UHFFFAOYSA-N -1 0 166.289 3.318 50 0 AGAARM Cc1cc(C)c(C)c([S-])c1C 20267942 343070416 /nfs/dbraw/zinc/07/04/16/343070416.db2.gz LSBHSNREDVBEMQ-UHFFFAOYSA-N -1 0 166.289 3.209 50 0 in-vitro AGAARM CCCCCc1ccccc1C(=O)[O-] 34216615 343113848 /nfs/dbraw/zinc/11/38/48/343113848.db2.gz JCYPDKSGYHGCCY-UHFFFAOYSA-N -1 0 192.258 3.118 50 0 AGAARM Cc1c([S-])cccc1C(F)(F)F 36533043 343146600 /nfs/dbraw/zinc/14/66/00/343146600.db2.gz DDBMOPIVOCVEAT-UHFFFAOYSA-N -1 0 192.205 3.303 50 0 AGAARM CCCCC1(C(=O)[O-])CCCCC1 39253389 343208395 /nfs/dbraw/zinc/20/83/95/343208395.db2.gz SQQBGYGZHHXUPZ-UHFFFAOYSA-N -1 0 184.279 3.212 50 0 AGAARM CCCCC[C@@H](CC)CC(=O)[O-] 39597053 343213284 /nfs/dbraw/zinc/21/32/84/343213284.db2.gz DGZZHLSSAUIDSX-SECBINFHSA-N -1 0 172.268 3.068 50 0 AGAARM CC(C)[C@@H](CC1CCCCC1)C(=O)[O-] 40377909 343217335 /nfs/dbraw/zinc/21/73/35/343217335.db2.gz LYLMAUPUTGVDTQ-LLVKDONJSA-N -1 0 198.306 3.314 50 0 AGAARM CC[C@@H](CC1CCCCC1)C(=O)[O-] 40377754 343217475 /nfs/dbraw/zinc/21/74/75/343217475.db2.gz GDZWTZDSOFTWKE-JTQLQIEISA-N -1 0 184.279 3.068 50 0 in-vitro AGAARM CC(C)[C@H](CC1CCCCC1)C(=O)[O-] 40377910 343217528 /nfs/dbraw/zinc/21/75/28/343217528.db2.gz LYLMAUPUTGVDTQ-NSHDSACASA-N -1 0 198.306 3.314 50 0 AGAARM Cc1cc(C)c2[n-]c(=S)sc2c1 45237211 343271731 /nfs/dbraw/zinc/27/17/31/343271731.db2.gz OZPDQKUEDLFNCO-UHFFFAOYSA-N -1 0 195.312 3.202 50 0 AGAARM Cc1cc(Cl)c([O-])c(Cl)c1C 67802438 343411328 /nfs/dbraw/zinc/41/13/28/343411328.db2.gz JVCZMDITVDZGTA-UHFFFAOYSA-N -1 0 191.057 3.316 50 0 AGAARM CC(C)c1ccc(C(=O)[O-])cc1Cl 83822492 343624531 /nfs/dbraw/zinc/62/45/31/343624531.db2.gz QQTIONOTZKDOIE-UHFFFAOYSA-N -1 0 198.649 3.162 50 0 in-vitro AGAARM C[C@@H](C(=O)[O-])C1CCCCCCC1 83822491 343624611 /nfs/dbraw/zinc/62/46/11/343624611.db2.gz ALTSJMZEBRXBSZ-SECBINFHSA-N -1 0 184.279 3.068 50 0 AGAARM C[C@H](C(=O)[O-])C1CCCCCCC1 83822489 343624628 /nfs/dbraw/zinc/62/46/28/343624628.db2.gz ALTSJMZEBRXBSZ-VIFPVBQESA-N -1 0 184.279 3.068 50 0 AGAARM C[C@H]1CC[C@H](CCCC(=O)[O-])C1(C)C 95347760 343682954 /nfs/dbraw/zinc/68/29/54/343682954.db2.gz LYFXCRCUENNESS-UWVGGRQHSA-N -1 0 198.306 3.314 50 0 in-vitro AGAARM C[C@H]1CC[C@@H](CCCC(=O)[O-])C1(C)C 95347762 343683341 /nfs/dbraw/zinc/68/33/41/343683341.db2.gz LYFXCRCUENNESS-VHSXEESVSA-N -1 0 198.306 3.314 50 0 in-vitro AGAARM Cc1cc(Cl)cc2[n-]c(=S)oc12 96287653 343695465 /nfs/dbraw/zinc/69/54/65/343695465.db2.gz MBALKXWCAQHOJI-UHFFFAOYSA-N -1 0 199.662 3.452 50 0 in-vitro AGAARM CCCC[C@H]1CC[C@H](C(=O)[O-])CC1 100003982 343707943 /nfs/dbraw/zinc/70/79/43/343707943.db2.gz BALGERHMIXFENA-AOOOYVTPSA-N -1 0 184.279 3.068 50 0 AGAARM CCCCC[C@H]1CC[C@@H](C(=O)[O-])CC1 102726246 343726241 /nfs/dbraw/zinc/72/62/41/343726241.db2.gz RVLAXPQGTRTHEV-XYPYZODXSA-N -1 0 198.306 3.458 50 0 in-vitro AGAARM O=C([O-])c1ccc(C2CCCCC2)o1 107137279 343743723 /nfs/dbraw/zinc/74/37/23/343743723.db2.gz UYJHUGZRZHCGQS-UHFFFAOYSA-N -1 0 194.230 3.026 50 0 AGAARM CCCC(=O)c1ccc(Cl)c([O-])c1 261493940 344956308 /nfs/dbraw/zinc/95/63/08/344956308.db2.gz MGGSJNZXPDGUOF-UHFFFAOYSA-N -1 0 198.649 3.028 50 0 AGAARM [O-]c1cc(Cl)c(Cl)cc1Cl 2215 351268598 /nfs/dbraw/zinc/26/85/98/351268598.db2.gz LHJGJYXLEPZJPM-UHFFFAOYSA-N -1 0 197.448 3.352 50 0 in-man AGAARM S=c1[n-]c2cc(Cl)ccc2o1 349058 351276125 /nfs/dbraw/zinc/27/61/25/351276125.db2.gz BOBIZYYFYLLRAH-UHFFFAOYSA-N -1 0 185.635 3.144 50 0 in-vitro AGAARM [O-]c1cc(Cl)cc(Cl)c1Cl 405270 351279964 /nfs/dbraw/zinc/27/99/64/351279964.db2.gz WWGQHTJIFOQAOC-UHFFFAOYSA-N -1 0 197.448 3.352 50 0 in-vitro AGAARM CC(C)CCCCCCC(=O)[O-] 2043770 351303255 /nfs/dbraw/zinc/30/32/55/351303255.db2.gz OAOABCKPVCUNKO-UHFFFAOYSA-N -1 0 172.268 3.068 50 0 biogenic,in-vitro AGAARM C[C@@H]1CC[C@@H](CCCC(=O)[O-])C1(C)C 95347761 351669805 /nfs/dbraw/zinc/66/98/05/351669805.db2.gz LYFXCRCUENNESS-NXEZZACHSA-N -1 0 198.306 3.314 50 0 in-vitro AGAARM C[C@@H]1CC[C@H](CCCC(=O)[O-])C1(C)C 95347759 351670288 /nfs/dbraw/zinc/67/02/88/351670288.db2.gz LYFXCRCUENNESS-ZJUUUORDSA-N -1 0 198.306 3.314 50 0 in-vitro AGAARM C[C@@H]1CC[C@@](C)(/C=C\C(=O)[O-])C1(C)C 299805389 351892763 /nfs/dbraw/zinc/89/27/63/351892763.db2.gz LPNYOYLEBMHUDR-ZQKSPJCRSA-N -1 0 196.290 3.090 50 0 AGAARM