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KCV
KCV
表記:5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
組成式:C12 H12 Cl N3 O S
SMILES:Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
InChi:InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
TQO
TQO
表記:[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
組成式:C20 H28 O4
SMILES:O=C(O)CC1CCC2(CC1Cc1ccccc1)OCC(C)(C)CO2
InChi:InChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/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）:[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
SIU
SIU
表記:(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
組成式:C23 H27 N O3
SMILES:C[CH]([CH](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
InChi:InChI=1S/C23H27NO3/c1-15-7-10-19(11-8-15)22(16(2)23(26)27)24-21(25)14-17-9-12-18-5-3-4-6-20(18)13-17/h7-13,16,22H,3-6,14H2,1-2H3,(H,24,25)(H,26,27)/t16-,22+/m1/s1
定義日:2023-04-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2~{R},3~{S})-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
O1L
O1L
表記:1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
組成式:C21 H17 Cl2 N O2
SMILES:Clc1ccc(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O)c(Cl)c1
InChi:InChI=1S/C21H17Cl2NO2/c22-17-10-9-16(19(23)13-17)14-24-12-11-20(25)18(21(24)26)8-4-7-15-5-2-1-3-6-15/h1-7,9-13,25H,8,14H2/b7-4+
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-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
MF9
MF9
表記:(3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid
組成式:C10 H11 Cl O2 S
SMILES:Clc1ccc(SC(C)CC(=O)O)cc1
InChi:InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid
QJD
QJD
表記:[6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid
組成式:C19 H21 N O2
SMILES:O=C(O)Cc1cc(c(cc1)N1CCCCC1)c1ccccc1
InChi:InChI=1S/C19H21NO2/c21-19(22)14-15-9-10-18(20-11-5-2-6-12-20)17(13-15)16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,21,22)
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid
QJQ
QJQ
表記:2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
組成式:C20 H20 F2 N2 O3 S2
SMILES:O=C(O)C=1CCCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(C)cs1
InChi:InChI=1S/C20H20F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9H,2-8H2,1H3,(H,24,25)(H,26,27)
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-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
QJX
QJX
表記:(3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine
組成式:C20 H25 N7
SMILES:CCN(CC)c1nc2CCCCCc2c(c1c1nnn[NH]1)c1ccncc1
InChi:InChI=1S/C20H25N7/c1-3-27(4-2)20-18(19-23-25-26-24-19)17(14-10-12-21-13-11-14)15-8-6-5-7-9-16(15)22-20/h10-13H,3-9H2,1-2H3,(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)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine
Q4X
Q4X
表記:5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
組成式:C20 H19 F2 N3 O5 S
SMILES:O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1
InChi:InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)12-8-29-6-4-10(12)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
L8T
L8T
表記:2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
組成式:C18 H21 N O5 S
SMILES:O=C(O)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1C(=O)OCC
InChi:InChI=1S/C18H21NO5S/c1-2-24-18(23)14-12-6-3-4-9-13(12)25-16(14)19-15(20)10-7-5-8-11(10)17(21)22/h2-9H2,1H3,(H,19,20)(H,21,22)
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-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
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
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
KW2
KW2
表記:(2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol
組成式:C24 H34 N2 O4
SMILES:C[CH]1[CH](C[CH]2C[CH]1C2(C)C)NCc3cn([CH]4OC[CH](O)[CH](O)[CH]4O)c5ccccc35
InChi:InChI=1S/C24H34N2O4/c1-13-17-8-15(24(17,2)3)9-18(13)25-10-14-11-26(19-7-5-4-6-16(14)19)23-22(29)21(28)20(27)12-30-23/h4-7,11,13,15,17-18,20-23,25,27-29H,8-10,12H2,1-3H3/t13-,15+,17-,18-,20-,21+,22-,23-/m1/s1
定義日:2022-06-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol
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
KW6
KW6
表記:(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
組成式:C22 H19 N5 O4
SMILES:Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O
InChi:InChI=1S/C22H19N5O4/c23-20-17-14(6-5-12-7-13-3-1-2-4-15(13)24-8-12)9-27(21(17)26-11-25-20)22-19(30)18(29)16(10-28)31-22/h1-4,7-9,11,16,18-19,22,28-30H,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
定義日:2022-06-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
K0U
K0U
表記:(2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
組成式:C11 H11 Cl3 O2 S
SMILES:Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl
InChi:InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m1/s1
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
KWX
KWX
表記:(1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
組成式:C14 H15 Cl F N O3
SMILES:OC(=O)C1CCCCC1C(=O)Nc1ccc(F)c(Cl)c1
InChi:InChI=1S/C14H15ClFNO3/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
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
O6Q
O6Q
表記:5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
組成式:C9 H8 Cl2 N2 O3 S
SMILES:O=C1CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
InChi:InChI=1S/C9H8Cl2N2O3S/c10-7-2-1-6(3-8(7)11)4-13-5-9(14)12-17(13,15)16/h1-3H,4-5H2,(H,12,14)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
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
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
K4I
K4I
表記:(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
組成式:C23 H27 F N4 O3
SMILES:CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[CH](O)C5=N1
InChi:InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
定義日:2022-09-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
KL3
KL3
表記:(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
組成式:C17 H15 Cl O2
SMILES:Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O
InChi:InChI=1S/C17H15ClO2/c18-14-8-6-11(7-9-14)13-5-4-12-2-1-3-15(17(19)20)16(12)10-13/h4-10,15H,1-3H2,(H,19,20)/t15-/m1/s1
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
M69
M69
表記:(2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
組成式:C13 H11 Cl O3
SMILES:Clc1ccc(cc1)C1CC(=O)/C(=CO)C(=O)C1
InChi:InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-/t9-/m0/s1
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
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

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