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MWR
MWR
表記:1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one
組成式:C18 H14 Cl N O3
SMILES:Clc1ccc(cc1Oc1ccccc1)CN1C=CC(O)=CC1=O
InChi:InChI=1S/C18H14ClNO3/c19-16-7-6-13(12-20-9-8-14(21)11-18(20)22)10-17(16)23-15-4-2-1-3-5-15/h1-11,21H,12H2
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one
W8N
W8N
表記:5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
組成式:C14 H17 Br O3
SMILES:Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O
InChi:InChI=1S/C14H17BrO3/c1-9-4-5-10(6-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
W8T
W8T
表記:(2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
組成式:C18 H19 N O3
SMILES:O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1
InChi:InChI=1S/C18H19NO3/c20-18(21)16-11-12-19(14-7-3-1-4-8-14)17(16)13-22-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17-/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
QLL
QLL
表記:2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
組成式:C20 H18 N4 O2 S2
SMILES:Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21
InChi:InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25)
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
Q6I
Q6I
表記:(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
組成式:C18 H17 Br N2 O S
SMILES:O=C(N1CCCCSC1=N/c1ccccc1)c1cccc(Br)c1
InChi:InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18-
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
W90
W90
表記:5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
組成式:C13 H15 Cl2 N O3
SMILES:Clc1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1
InChi:InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
W95
W95
表記:(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
組成式:C15 H24 O4
SMILES:O=C(OC1CC(C)CCC1C(C)C)C1CC1C(=O)O
InChi:InChI=1S/C15H24O4/c1-8(2)10-5-4-9(3)6-13(10)19-15(18)12-7-11(12)14(16)17/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,13-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
W9B
W9B
表記:(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
組成式:C17 H23 F3 O4
SMILES:OC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(C(=O)O)C(F)(F)F
InChi:InChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
W9F
W9F
表記:5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
組成式:C11 H8 Cl2 N2 O2 S
SMILES:CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C11H8Cl2N2O2S/c1-11(5-2-3-6(12)7(13)4-5)8(16)14-10(18)15-9(11)17/h2-4H,1H3,(H2,14,15,16,17,18)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
NC0
NC0
表記:2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid
組成式:C16 H14 N2 O3
SMILES:O=C(O)c1ccccc1NC(=O)N1CCc2ccccc21
InChi:InChI=1S/C16H14N2O3/c19-15(20)12-6-2-3-7-13(12)17-16(21)18-10-9-11-5-1-4-8-14(11)18/h1-8H,9-10H2,(H,17,21)(H,19,20)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid
W9K
W9K
表記:(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
組成式:C13 H11 N O3 S2
SMILES:Oc1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O
InChi:InChI=1S/C13H11NO3S2/c15-9-3-1-8(2-4-9)10-7-13(5-6-18-10)11(16)14-12(17)19-13/h1-4,7,15H,5-6H2,(H,14,16,17)/t13-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
W9Q
W9Q
表記:(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
組成式:C16 H16 Cl N O3
SMILES:O=C(O)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1
InChi:InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
WA4
WA4
表記:5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
組成式:C11 H5 F6 N O S2
SMILES:FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O
InChi:InChI=1S/C11H5F6NOS2/c12-10(13,14)20-6-4-7(21-11(15,16)17)9(19)8-5(6)2-1-3-18-8/h1-4,19H
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
QN6
QN6
表記:(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
組成式:C21 H25 N5
SMILES:CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[NH]1
InChi:InChI=1S/C21H25N5/c1-14(2)13-17-16-11-7-4-8-12-18(16)22-20(15-9-5-3-6-10-15)19(17)21-23-25-26-24-21/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,23,24,25,26)
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
WBR
WBR
表記:(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
組成式:C24 H25 N5
SMILES:CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH]1)c1ccccc1
InChi:InChI=1S/C24H25N5/c1-5-18-19(16-12-8-6-9-13-16)20(17-14-10-7-11-15-17)21(23-26-28-29-27-23)22(25-18)24(2,3)4/h6-15H,5H2,1-4H3,(H,26,27,28,29)
定義日:2023-05-10
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
RG6
RG6
表記:2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol
組成式:C8 H3 Cl F6 O S2
SMILES:Oc1c(SC(F)(F)F)cc(cc1Cl)SC(F)(F)F
InChi:InChI=1S/C8H3ClF6OS2/c9-4-1-3(17-7(10,11)12)2-5(6(4)16)18-8(13,14)15/h1-2,16H
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol
LQX
LQX
表記:1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
組成式:C23 H26 N6 O4 S2
SMILES:Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
InChi:InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3
定義日:2022-07-11
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[(2,5-dimethylpyrazol-3-yl)methyl]-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
TXO
TXO
表記:5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
組成式:C15 H9 F6 N O4
SMILES:FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)Oc1ccccc1
InChi:InChI=1S/C15H9F6NO4/c16-14(17,18)7-25-12-10(26-8-4-2-1-3-5-8)6-9(13(23)24)11(22-12)15(19,20)21/h1-6H,7H2,(H,23,24)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
WDE
WDE
表記:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
組成式:C18 H16 N2 O3 S
SMILES:O=C(O)CCSC(Nc1ccccc1)=C1/c2ccccc2NC1=O
InChi:InChI=1S/C18H16N2O3S/c21-15(22)10-11-24-18(19-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)20-17(16)23/h1-9,19H,10-11H2,(H,20,23)(H,21,22)/b18-16+
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
N1I
N1I
表記:3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid
組成式:C10 H8 Cl2 N4 O2
SMILES:OC(=O)CCn1nc(nn1)c1cc(Cl)cc(Cl)c1
InChi:InChI=1S/C10H8Cl2N4O2/c11-7-3-6(4-8(12)5-7)10-13-15-16(14-10)2-1-9(17)18/h3-5H,1-2H2,(H,17,18)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid
WDI
WDI
表記:(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
組成式:C13 H11 F3 O2
SMILES:FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1
InChi:InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m0/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
TK6
TK6
表記:(5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl)acetic acid
組成式:C14 H18 O2
SMILES:O=C(O)Cc1cc2CCCCCCc2cc1
InChi:InChI=1S/C14H18O2/c15-14(16)10-11-7-8-12-5-3-1-2-4-6-13(12)9-11/h7-9H,1-6,10H2,(H,15,16)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl)acetic acid
WDO
WDO
表記:1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene
組成式:C12 H10 Cl O3 S
SMILES:Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1
InChi:InChI=1S/C12H10ClO3S/c13-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17(14)15/h1-8,14-15H/q+1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[4-(4-chlorophenoxy)phenyl](dihydroxy)sulfanium
LE0
LE0
表記:{[3-(trifluoromethyl)phenyl]methyl}propanedioic acid
組成式:C11 H9 F3 O4
SMILES:FC(F)(F)c1cccc(CC(C(=O)O)C(=O)O)c1
InChi:InChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18)
定義日:2022-03-03
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:{[3-(trifluoromethyl)phenyl]methyl}propanedioic acid
LE5
LE5
表記:(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C18 H14 Cl N5 O
SMILES:Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1
InChi:InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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