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GQS
GQS
表記:N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
組成式:C9 H8 F N3 S
SMILES:n2nc(Nc1cccc(c1)F)sc2C
InChi:InChI=1S/C9H8FN3S/c1-6-12-13-9(14-6)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,11,13)
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
GQV
GQV
表記:1-methyl-3-oxidanyl-pyridin-2-one
組成式:C6 H7 N O2
SMILES:CN1C=CC=C(O)C1=O
InChi:InChI=1S/C6H7NO2/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:1-methyl-3-oxidanyl-pyridin-2-one
H28
H28
表記:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
組成式:C23 H18 Cl2 F N3 O2
SMILES:Fc1c(Cl)cccc1[CH]2[CH]3[CH](C=NC3=O)N(CC4CC4)[C]25C(=O)Nc6cc(Cl)ccc56
InChi:InChI=1S/C23H18Cl2FN3O2/c24-12-6-7-14-16(8-12)28-22(31)23(14)19(13-2-1-3-15(25)20(13)26)18-17(9-27-21(18)30)29(23)10-11-4-5-11/h1-3,6-9,11,17-19H,4-5,10H2,(H,28,31)/t17-,18+,19-,23+/m0/s1
定義日:2018-11-07
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
HJG
HJG
表記:2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
組成式:C18 H18 Cl N3 O
SMILES:c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
InChi:InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
定義日:2018-07-05
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
30I
30I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
組成式:C17 H23 N9 O2
SMILES:COc1ncc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27)
定義日:2018-02-16
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
KHM
KHM
表記:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
組成式:C20 H20 N4 O4
SMILES:c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4
InChi:InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
定義日:2018-12-07
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
32I
32I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
組成式:C18 H25 N9 O3
SMILES:COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
定義日:2018-02-16
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
9UL
9UL
表記:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
組成式:C13 H14 N2
SMILES:CN1CCCC1=C2C=Nc3ccccc23
InChi:InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+
定義日:2018-08-06
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
A8O
A8O
表記:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
組成式:C20 H23 N3 O2
SMILES:C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
InChi:InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
定義日:2018-10-19
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
50I
50I
表記:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
組成式:C20 H23 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
InChi:InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
定義日:2018-02-15
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide
94I
94I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
組成式:C16 H21 N9 O
SMILES:NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
InChi:InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)
定義日:2018-02-16
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
9BF
9BF
表記:4-(1~{H}-indol-3-yl)butan-2-one
組成式:C12 H13 N O
SMILES:CC(=O)CCc1c[nH]c2ccccc12
InChi:InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
定義日:2018-03-08
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-(1~{H}-indol-3-yl)butan-2-one
K04
K04
表記:(2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)
組成式:C8 H11 N3 O2 S
SMILES:n2cc(NC(C1OCCC1C)=O)sn2
InChi:InChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7-/m0/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,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)
K0A
K0A
表記:(2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone
組成式:C10 H14 N2 O S
SMILES:N1(CCCC1)C(=O)c2c(sc(n2)C)C
InChi:InChI=1S/C10H14N2OS/c1-7-9(11-8(2)14-7)10(13)12-5-3-4-6-12/h3-6H2,1-2H3
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone
K0D
K0D
表記:[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
組成式:C9 H13 N3 O2 S
SMILES:n2cc(C(N1C(C)COC(C)C1)=O)ns2
InChi:InChI=1S/C9H13N3O2S/c1-6-5-14-7(2)4-12(6)9(13)8-3-10-15-11-8/h3,6-7H,4-5H2,1-2H3/t6-,7+/m0/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）:[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
K0G
K0G
表記:N-phenyl-N'-pyridin-3-ylurea
組成式:C12 H11 N3 O
SMILES:N(c1cccnc1)C(Nc2ccccc2)=O
InChi:InChI=1S/C12H11N3O/c16-12(14-10-5-2-1-3-6-10)15-11-7-4-8-13-9-11/h1-9H,(H2,14,15,16)
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-phenyl-N'-pyridin-3-ylurea
K0J
K0J
表記:N-ethyl-1H-1,2,3-triazole-4-carboxamide
組成式:C5 H8 N4 O
SMILES:n1nnc(c1)C(NCC)=O
InChi:InChI=1S/C5H8N4O/c1-2-6-5(10)4-3-7-9-8-4/h3H,2H2,1H3,(H,6,10)(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）:N-ethyl-1H-1,2,3-triazole-4-carboxamide
K0M
K0M
表記:3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide
組成式:C9 H10 N4 O2
SMILES:N(c1nn(cc1)C)C(c2onc(C)c2)=O
InChi:InChI=1S/C9H10N4O2/c1-6-5-7(15-12-6)9(14)10-8-3-4-13(2)11-8/h3-5H,1-2H3,(H,10,11,14)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide
K0P
K0P
表記:N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
組成式:C12 H14 N4 O
SMILES:N(Cc1cnn(c1)CC)C(c2cnccc2)=O
InChi:InChI=1S/C12H14N4O/c1-2-16-9-10(7-15-16)6-14-12(17)11-4-3-5-13-8-11/h3-5,7-9H,2,6H2,1H3,(H,14,17)
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-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
K0S
K0S
表記:N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
組成式:C11 H12 N4 O S
SMILES:n1nc(CCC)sc1NC(c2ncccc2)=O
InChi:InChI=1S/C11H12N4OS/c1-2-5-9-14-15-11(17-9)13-10(16)8-6-3-4-7-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,15,16)
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-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
K0V
K0V
表記:methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
組成式:C12 H22 N2 O3
SMILES:N(C(C)(C)C)C(=O)N1CCC(CC1)C(OC)=O
InChi:InChI=1S/C12H22N2O3/c1-12(2,3)13-11(16)14-7-5-9(6-8-14)10(15)17-4/h9H,5-8H2,1-4H3,(H,13,16)
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 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
K0Y
K0Y
表記:methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate
組成式:C8 H10 N2 O4
SMILES:n1c(C(NCC(OC)=O)=O)cc(C)o1
InChi:InChI=1S/C8H10N2O4/c1-5-3-6(10-14-5)8(12)9-4-7(11)13-2/h3H,4H2,1-2H3,(H,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）:methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate
K1A
K1A
表記:3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one
組成式:C9 H11 N3 O2 S
SMILES:N1(C(SC(=N1)C)=O)Cc2c(C)noc2C
InChi:InChI=1S/C9H11N3O2S/c1-5-8(6(2)14-11-5)4-12-9(13)15-7(3)10-12/h4H2,1-3H3
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one
K1D
K1D
表記:6-(azetidin-1-yl)-9H-purine
組成式:C8 H9 N5
SMILES:n2cnc1ncnc1c2N3CCC3
InChi:InChI=1S/C8H9N5/c1-2-13(3-1)8-6-7(10-4-9-6)11-5-12-8/h4-5H,1-3H2,(H,9,10,11,12)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:6-(azetidin-1-yl)-9H-purine
K1G
K1G
表記:N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C10 H15 N5
SMILES:n1cnc2n(C)ncc2c1N(C)C(C)C
InChi:InChI=1S/C10H15N5/c1-7(2)14(3)9-8-5-13-15(4)10(8)12-6-11-9/h5-7H,1-4H3
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-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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