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K1J
K1J
表記:(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
組成式:C9 H15 N3 O S
SMILES:n1c(snc1C)N2C(C)C(C)OCC2
InChi:InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
K1P
K1P
表記:1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
組成式:C8 H14 N4 S
SMILES:n1c(snc1C)N2CCNCCC2
InChi:InChI=1S/C8H14N4S/c1-7-10-8(13-11-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
K1S
K1S
表記:N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C10 H15 N5
SMILES:n1c(cc(n2ncnc12)N(CC)CC)C
InChi:InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
K1V
K1V
表記:(3R)-1-acetylpiperidine-3-carboxamide
組成式:C8 H14 N2 O2
SMILES:NC(C1CCCN(C1)C(C)=O)=O
InChi:InChI=1S/C8H14N2O2/c1-6(11)10-4-2-3-7(5-10)8(9)12/h7H,2-5H2,1H3,(H2,9,12)/t7-/m1/s1
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3R)-1-acetylpiperidine-3-carboxamide
K1Y
K1Y
表記:methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
組成式:C12 H12 N2 O2 S
SMILES:n1c(C)sc(c1c2ccccc2)NC(OC)=O
InChi:InChI=1S/C12H12N2O2S/c1-8-13-10(9-6-4-3-5-7-9)11(17-8)14-12(15)16-2/h3-7H,1-2H3,(H,14,15)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
K24
K24
表記:N,2-dimethyl-1,3-thiazole-5-carboxamide
組成式:C6 H8 N2 O S
SMILES:n1cc(C(NC)=O)sc1C
InChi:InChI=1S/C6H8N2OS/c1-4-8-3-5(10-4)6(9)7-2/h3H,1-2H3,(H,7,9)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:N,2-dimethyl-1,3-thiazole-5-carboxamide
K2G
K2G
表記:5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
組成式:C8 H10 Cl N3 O
SMILES:n1c(c(cnc1C(C)C)Cl)C(=O)N
InChi:InChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
K2J
K2J
表記:4-methoxy-N-methylpyrimidin-2-amine
組成式:C6 H9 N3 O
SMILES:n1ccc(OC)nc1NC
InChi:InChI=1S/C6H9N3O/c1-7-6-8-4-3-5(9-6)10-2/h3-4H,1-2H3,(H,7,8,9)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-methoxy-N-methylpyrimidin-2-amine
K2M
K2M
表記:4-(furan-2-carbonyl)piperazine-1-carboxamide
組成式:C10 H13 N3 O3
SMILES:N2(CCN(C(=O)c1occc1)CC2)C(N)=O
InChi:InChI=1S/C10H13N3O3/c11-10(15)13-5-3-12(4-6-13)9(14)8-2-1-7-16-8/h1-2,7H,3-6H2,(H2,11,15)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-(furan-2-carbonyl)piperazine-1-carboxamide
K2P
K2P
表記:2-(trifluoromethoxy)benzoic acid
組成式:C8 H5 F3 O3
SMILES:c1ccc(c(c1)OC(F)(F)F)C(O)=O
InChi:InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:2-(trifluoromethoxy)benzoic acid
K2S
K2S
表記:N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide
組成式:C7 H13 N3 O2 S
SMILES:n1nc(C)c(c1C)S(N(C)C)(=O)=O
InChi:InChI=1S/C7H13N3O2S/c1-5-7(6(2)9-8-5)13(11,12)10(3)4/h1-4H3,(H,8,9)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide
K2V
K2V
表記:(1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
組成式:C12 H13 N3
SMILES:n2cc(c1ccc(cc1)C(N)C)cnc2
InChi:InChI=1S/C12H13N3/c1-9(13)10-2-4-11(5-3-10)12-6-14-8-15-7-12/h2-9H,13H2,1H3/t9-/m1/s1
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
K31
K31
表記:2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
組成式:C11 H13 N3
SMILES:n2nc(c(c1ccccc1N)c2C)C
InChi:InChI=1S/C11H13N3/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12/h3-6H,12H2,1-2H3,(H,13,14)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
K34
K34
表記:5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole
組成式:C5 H4 N4 S
SMILES:n1c(ncn1)c2nccs2
InChi:InChI=1S/C5H4N4S/c1-2-10-5(6-1)4-7-3-8-9-4/h1-3H,(H,7,8,9)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole
K3A
K3A
表記:N-(5-methyl-1H-pyrazol-3-yl)acetamide
組成式:C6 H9 N3 O
SMILES:n1nc(NC(C)=O)cc1C
InChi:InChI=1S/C6H9N3O/c1-4-3-6(9-8-4)7-5(2)10/h3H,1-2H3,(H2,7,8,9,10)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:N-(5-methyl-1H-pyrazol-3-yl)acetamide
K3D
K3D
表記:4-acetyl-N-ethylpiperazine-1-carboxamide
組成式:C9 H17 N3 O2
SMILES:N1(CCN(CC1)C(=O)C)C(NCC)=O
InChi:InChI=1S/C9H17N3O2/c1-3-10-9(14)12-6-4-11(5-7-12)8(2)13/h3-7H2,1-2H3,(H,10,14)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-acetyl-N-ethylpiperazine-1-carboxamide
K3J
K3J
表記:N-ethyl-6-methylpyridazin-3-amine
組成式:C7 H11 N3
SMILES:n1nc(NCC)ccc1C
InChi:InChI=1S/C7H11N3/c1-3-8-7-5-4-6(2)9-10-7/h4-5H,3H2,1-2H3,(H,8,10)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:N-ethyl-6-methylpyridazin-3-amine
K3P
K3P
表記:5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
組成式:C8 H7 Cl N4 O
SMILES:n1c(c(cnc1)Cl)Oc2cnn(C)c2
InChi:InChI=1S/C8H7ClN4O/c1-13-4-6(2-12-13)14-8-7(9)3-10-5-11-8/h2-5H,1H3
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
K3S
K3S
表記:N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
組成式:C6 H12 N4
SMILES:n1(nnc(c1)CNCC)C
InChi:InChI=1S/C6H12N4/c1-3-7-4-6-5-10(2)9-8-6/h5,7H,3-4H2,1-2H3
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
K3V
K3V
表記:7,8-dimethoxyphthalazin-1(2H)-one
組成式:C10 H10 N2 O3
SMILES:N1N=Cc2c(C1=O)c(c(OC)cc2)OC
InChi:InChI=1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:7,8-dimethoxyphthalazin-1(2H)-one
K3Y
K3Y
表記:1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
組成式:C10 H16 N4 O
SMILES:NC(=O)c2c(C1CCCNC1)nn(C)c2
InChi:InChI=1S/C10H16N4O/c1-14-6-8(10(11)15)9(13-14)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H2,11,15)/t7-/m1/s1
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
K41
K41
表記:2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
組成式:C6 H11 N5 O
SMILES:n1nn(C)nc1NC(=O)C(C)C
InChi:InChI=1S/C6H11N5O/c1-4(2)5(12)7-6-8-10-11(3)9-6/h4H,1-3H3,(H,7,9,12)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
K5P
K5P
表記:(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
組成式:C27 H27 N O4
SMILES:c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
InChi:InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1
定義日:2018-10-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
K5S
K5S
表記:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
組成式:C29 H27 Cl F N O5
SMILES:Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
InChi:InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
定義日:2018-10-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
CGM
CGM
表記:(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
組成式:C31 H51 N O9
SMILES:C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C
InChi:InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
定義日:2017-09-22
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside

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件を2025-07-09に公開中

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