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3EI
3EI
表記:4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
組成式:C16 H12 N4 O S
SMILES:Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1
InChi:InChI=1S/C16H12N4OS/c21-12-6-4-11(5-7-12)18-16-19-13(10-22-16)14-9-17-15-3-1-2-8-20(14)15/h1-10,21H,(H,18,19)
定義日:2021-06-24
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
BJ9
BJ9
表記:1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
組成式:C17 H23 N5 O14
SMILES:NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1OC(N2C=C(C(=O)NC2=O)C(=O)O)C(O)C1O)C(=O)O
InChi:InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1
別名:Polyoxin d
定義日:2021-11-15
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
RVO
RVO
表記:5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
組成式:C13 H14 Cl N5 O
SMILES:Clc1c(ncnc1N)N1CCC(C1)Oc1ccncc1
InChi:InChI=1S/C13H14ClN5O/c14-11-12(15)17-8-18-13(11)19-6-3-10(7-19)20-9-1-4-16-5-2-9/h1-2,4-5,8,10H,3,6-7H2,(H2,15,17,18)/t10-/m1/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
RVS
RVS
表記:(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
組成式:C22 H23 N3 O4
SMILES:O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CCC1C(=O)O
InChi:InChI=1S/C22H23N3O4/c26-20(14-5-8-15(9-6-14)23-22(29)24-16-10-11-16)25-19-17-4-2-1-3-13(17)7-12-18(19)21(27)28/h1-6,8-9,16,18-19H,7,10-12H2,(H,25,26)(H,27,28)(H2,23,24,29)/t18-,19+/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
RW5
RW5
表記:[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
組成式:C18 H20 N4 O2
SMILES:CC1CCN(C(C1)c1ccc(C)o1)C(=O)c1ncnc2[NH]ccc21
InChi:InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
RWC
RWC
表記:(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
組成式:C21 H21 N3 O4
SMILES:O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2ccccc21)C(=O)O
InChi:InChI=1S/C21H21N3O4/c25-19(13-5-7-16(8-6-13)22-21(28)23-17-9-10-17)24-12-15(20(26)27)11-14-3-1-2-4-18(14)24/h1-8,15,17H,9-12H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
RWL
RWL
表記:9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
組成式:C9 H8 Cl N7 S
SMILES:Clc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
RWQ
RWQ
表記:[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
組成式:C16 H17 F N4 O
SMILES:Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1
InChi:InChI=1S/C16H17FN4O/c17-11-3-4-12-13(6-11)20-15-14(12)16(19-9-18-15)21-5-1-2-10(7-21)8-22/h3-4,6,9-10,22H,1-2,5,7-8H2,(H,18,19,20)/t10-/m1/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
RXX
RXX
表記:9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
組成式:C14 H13 N7 O S
SMILES:Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1
InChi:InChI=1S/C14H13N7OS/c1-7-2-3-9(22-7)13-18-8(5-23-13)4-21-6-17-10-11(15)19-14(16)20-12(10)21/h2-3,5-6H,4H2,1H3,(H4,15,16,19,20)
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
RY6
RY6
表記:(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C18 H17 N3 O5
SMILES:NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
RYC
RYC
表記:(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C18 H17 N3 O5
SMILES:NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m1/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
RYI
RYI
表記:(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
組成式:C14 H18 N4 O2 S
SMILES:O=S1(=O)CCC2(CCCN(C2)c2ncnc3[NH]ccc32)C1
InChi:InChI=1S/C14H18N4O2S/c19-21(20)7-4-14(9-21)3-1-6-18(8-14)13-11-2-5-15-12(11)16-10-17-13/h2,5,10H,1,3-4,6-9H2,(H,15,16,17)/t14-/m1/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
RYQ
RYQ
表記:9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
組成式:C10 H11 N7 S
SMILES:Cc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:InChI=1S/C10H11N7S/c1-5-14-6(3-18-5)2-17-4-13-7-8(11)15-10(12)16-9(7)17/h3-4H,2H2,1H3,(H4,11,12,15,16)
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
RZ9
RZ9
表記:5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
組成式:C13 H14 N6 O2
SMILES:O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]ccc21
InChi:InChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
RZI
RZI
表記:9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
組成式:C12 H13 N7 S
SMILES:Nc1nc(N)nc2c1ncn2Cc1csc(n1)C1CC1
InChi:InChI=1S/C12H13N7S/c13-9-8-10(18-12(14)17-9)19(5-15-8)3-7-4-20-11(16-7)6-1-2-6/h4-6H,1-3H2,(H4,13,14,17,18)
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
RZR
RZR
表記:(1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C19 H19 N3 O4
SMILES:CNC(=O)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
InChi:InChI=1S/C19H19N3O4/c1-20-19(26)21-13-8-6-11(7-9-13)17(23)22-16-14-5-3-2-4-12(14)10-15(16)18(24)25/h2-9,15-16H,10H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/t15-,16-/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
S09
S09
表記:(1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C24 H21 N3 O5
SMILES:O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m1/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
S0T
S0T
表記:(1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C24 H21 N3 O5
SMILES:O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
S1F
S1F
表記:(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C19 H18 N2 O5
SMILES:O=C(OC)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
InChi:InChI=1S/C19H18N2O5/c1-26-19(25)20-13-8-6-11(7-9-13)17(22)21-16-14-5-3-2-4-12(14)10-15(16)18(23)24/h2-9,15-16H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
S1O
S1O
表記:{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
組成式:C14 H17 N7 O
SMILES:OCc1cn(nn1)C1CN(CCC1)c1ncnc2[NH]ccc21
InChi:InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
S1X
S1X
表記:(1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C21 H20 N2 O4
SMILES:O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1
InChi:InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
S2R
S2R
表記:(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C21 H20 N2 O4
SMILES:O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1
InChi:InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
S3E
S3E
表記:[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
組成式:C12 H14 N4 O3
SMILES:O=C(O)CC1CN(CCO1)c1ncnc2[NH]ccc12
InChi:InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m0/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
S3R
S3R
表記:5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
組成式:C11 H14 Cl N7
SMILES:Nc1ncc(Cl)nc1NCc1nnc(C)n1C1CC1
InChi:InChI=1S/C11H14ClN7/c1-6-17-18-9(19(6)7-2-3-7)5-15-11-10(13)14-4-8(12)16-11/h4,7H,2-3,5H2,1H3,(H2,13,14)(H,15,16)
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
S4F
S4F
表記:3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid
組成式:C12 H17 Cl N4 O2
SMILES:O=C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl
InChi:InChI=1S/C12H17ClN4O2/c13-10-11(14)15-7-16-12(10)17-5-1-2-8(6-17)3-4-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,14,15,16)/t8-/m1/s1
定義日:2022-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid

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件を2024-09-11に公開中

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