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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
E8Y
E8Y
表記:4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
組成式:C16 H12 F3 N3
SMILES:FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N
InChi:InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2
定義日:2021-12-06
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
ED0
ED0
表記:4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
組成式:C16 H12 F3 N3
SMILES:FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N
InChi:InChI=1S/C16H12F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-7,21H,8-9H2
定義日:2021-12-06
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
EFI
EFI
表記:(3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
組成式:C16 H18 F3 N3
SMILES:FC(F)(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N
InChi:InChI=1S/C16H18F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h2,4-5,7,11,14-15,21H,1,3,6,8-9H2/t11-,14+,15-/m1/s1
定義日:2021-12-06
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
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
IAH
IAH
表記:3-[[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl]-5-(4-hydroxyphenyl)-4-oxidanyl-1H-pyridin-2-one
組成式:C23 H25 N O4
SMILES:C[CH]1C=C[CH]2CCCC[CH]2[CH]1C(=O)C3=C(O)C(=CNC3=O)c4ccc(O)cc4
InChi:InChI=1S/C23H25NO4/c1-13-6-7-14-4-2-3-5-17(14)19(13)22(27)20-21(26)18(12-24-23(20)28)15-8-10-16(25)11-9-15/h6-14,17,19,25H,2-5H2,1H3,(H2,24,26,28)/t13-,14+,17-,19-/m1/s1
定義日:2022-06-23
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-[[(1~{R},2~{R},4~{a}~{S},8~{a}~{R})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-(4-hydroxyphenyl)-4-oxidanyl-1~{H}-pyridin-2-one
IIM
IIM
表記:4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine
組成式:C21 H16 F N3 O S
SMILES:C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
InChi:InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1
定義日:2022-03-22
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1~{H}-imidazol-5-yl]pyridine
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
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
K7C
K7C
表記:(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
組成式:C25 H30 F N5 O
SMILES:Fc1ccc(cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c1nnn[NH]1
InChi:InChI=1S/C25H30FN5O/c1-16-20(17-9-11-19(26)12-10-17)21(24-28-30-31-29-24)23(25(15-32-2)13-5-6-14-25)27-22(16)18-7-3-4-8-18/h9-12,18H,3-8,13-15H2,1-2H3,(H,28,29,30,31)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
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
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
M8I
M8I
表記:3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
組成式:C20 H17 F N2 O3
SMILES:NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1
InChi:InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)
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-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
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
EX6
EX6
表記:3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
組成式:C27 H28 Cl2 N2 O4
SMILES:Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C(=O)O)C1c1ccccc1
InChi:InChI=1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/t24-,25+,26-/m0/s1
定義日:2021-12-14
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
EXZ
EXZ
表記:4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
組成式:C28 H29 Cl2 N O4
SMILES:Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2C)C(=O)O)C1c1ccccc1
InChi:InChI=1S/C28H29Cl2NO4/c1-18-12-20(28(33)34)9-10-21(18)16-31-11-5-8-25(27(31)19-6-3-2-4-7-19)35-26(17-32)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27,32H,5,8,11,16-17H2,1H3,(H,33,34)/t25-,26+,27-/m0/s1
定義日:2021-12-14
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
EZJ
EZJ
表記:(2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
組成式:C27 H27 Cl2 N3 O2
SMILES:Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3ccccc3n2)C1c1ccccc1
InChi:InChI=1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/t24-,25-,27-/m0/s1
定義日:2021-12-14
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
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
EGK
EGK
表記:(3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
組成式:C16 H18 F3 N3
SMILES:FC(F)(F)c1ccccc1NC1CCCC2CN(CC21)C#N
InChi:InChI=1S/C16H18F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-2,5-6,11-12,14,21H,3-4,7-9H2/t11-,12+,14-/m1/s1
定義日:2021-12-06
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
64X
64X
表記:5-bromo-L-tryptophan
組成式:C11 H11 Br N2 O2
SMILES:N[CH](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
InChi:InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
定義日:2023-01-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2~{S})-2-azanyl-3-(5-bromanyl-1~{H}-indol-3-yl)propanoic acid
LWL
LWL
表記:N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium
組成式:C11 H17 N4 O
SMILES:C[N+](C)(C)CC(=O)NN=Cc1ccccn1
InChi:InChI=1S/C11H16N4O/c1-15(2,3)9-11(16)14-13-8-10-6-4-5-7-12-10/h4-8H,9H2,1-3H3/p+1
別名:~{N}-[(~{E})-pyridin-2-ylmethylideneamino]-2-(trimethyl-$l^{4}-azanyl)ethanamide
定義日:2022-07-15
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:trimethyl-[2-oxidanylidene-2-[(2~{E})-2-(pyridin-2-ylmethylidene)hydrazinyl]ethyl]azanium
LWU
LWU
表記:1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium
組成式:C19 H20 N5 O3
SMILES:OC(O)c1cc(CNNC(=O)C[n+]2ccccc2)nc(n1)c3ccccc3
InChi:InChI=1S/C19H19N5O3/c25-17(13-24-9-5-2-6-10-24)23-20-12-15-11-16(19(26)27)22-18(21-15)14-7-3-1-4-8-14/h1-11,19-20,26-27H,12-13H2/p+1
別名:~{N}'-[[6-[bis(oxidanyl)methyl]-2-phenyl-pyrimidin-4-yl]methyl]-2-pyridin-1-yl-ethanehydrazide
定義日:2022-07-15
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:~{N}'-[[6-[bis(oxidanyl)methyl]-2-phenyl-pyrimidin-4-yl]methyl]-2-pyridin-1-ium-1-yl-ethanehydrazide
DVU
DVU
表記:~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide
組成式:C31 H31 Cl N6 O4
SMILES:Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5occc5)C=Nc2c1c6ccc(CNC=O)cc6
InChi:InChI=1S/C31H31ClN6O4/c1-36-29(22-6-4-21(5-7-22)16-33-20-39)27-28(35-36)30(40)38(19-34-27)18-31(41)10-12-37(13-11-31)17-24-9-8-23(15-25(24)32)26-3-2-14-42-26/h2-9,14-15,19-20,41H,10-13,16-18H2,1H3,(H,33,39)
定義日:2022-04-16
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide
MQF
MQF
表記:5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
組成式:C15 H15 F6 N O3
SMILES:FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)C1CCCCC1
InChi:InChI=1S/C15H15F6NO3/c16-14(17,18)7-25-12-9(8-4-2-1-3-5-8)6-10(13(23)24)11(22-12)15(19,20)21/h6,8H,1-5,7H2,(H,23,24)
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-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

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件を2024-07-10に公開中

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