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47Z
47Z
表記:(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
組成式:C7 H14 N4
SMILES:CC(C)[CH](N)c1ncnn1C
InChi:InChI=1S/C7H14N4/c1-5(2)6(8)7-9-4-10-11(7)3/h4-6H,8H2,1-3H3/t6-/m0/s1
定義日:2021-07-22
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:(1~{S})-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
4EI
4EI
表記:perfluoroheptanoic acid
組成式:C7 H F13 O2
SMILES:OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
定義日:2021-07-27
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoic acid
4Q6
4Q6
表記:(2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid
組成式:C20 H13 Br2 N3 O3 S
SMILES:OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4
InChi:InChI=1S/C20H13Br2N3O3S/c21-13-9-14(23-17(13)22)18(26)24-20-25(10-11-4-2-1-3-5-11)15-7-6-12(19(27)28)8-16(15)29-20/h1-9,23H,10H2,(H,27,28)/b24-20-
定義日:2021-07-07
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:(2~{Z})-2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid
4QR
4QR
表記:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
組成式:C22 H15 Cl2 N3 O6 S
SMILES:Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl
InChi:InChI=1S/C22H15Cl2N3O6S/c1-9-15(23)16(24)18(25-9)19(28)27-22-26-17-13(6-12(21(31)32)7-14(17)34-22)33-8-10-3-2-4-11(5-10)20(29)30/h2-7,25H,8H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
定義日:2021-07-07
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
4QU
4QU
表記:11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione
組成式:C20 H14 N6 O2
SMILES:CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12
InChi:InChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3
定義日:2021-08-03
最終更新日:2022-07-15
公開日:2022-07-20
4R3
4R3
表記:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid
組成式:C14 H9 Cl2 N3 O4 S
SMILES:Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl
InChi:InChI=1S/C14H9Cl2N3O4S/c1-4-9(15)10(16)11(17-4)12(21)19-14-18-6-3-7(20)5(13(22)23)2-8(6)24-14/h2-3,17,20H,1H3,(H,22,23)(H,18,19,21)
定義日:2021-07-07
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid
4VX
4VX
表記:5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
組成式:C22 H17 Br N2 O2 S2
SMILES:ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(Br)ccc24)c5ccccc5)cc1
InChi:InChI=1S/C22H17BrN2O2S2/c23-14-6-8-17-16(10-14)21-18(11-20(29-21)13-4-2-1-3-5-13)25(17)12-15-7-9-19(28-15)22(26)24-27/h1-10,20,27H,11-12H2,(H,24,26)/t20-/m1/s1
定義日:2021-07-07
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:5-[[(2~{R})-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide
4WB
4WB
表記:5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
組成式:C25 H26 Cl N3 O2 S
SMILES:CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5cccc(Cl)c5
InChi:InChI=1S/C25H26ClN3O2S/c1-28-13-11-25(12-14-28)20-7-2-3-8-21(20)29(23(25)17-5-4-6-18(26)15-17)16-19-9-10-22(32-19)24(30)27-31/h2-10,15,23,31H,11-14,16H2,1H3,(H,27,30)/t23-/m1/s1
定義日:2021-07-07
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:5-[[(2~{R})-2-(3-chlorophenyl)-1'-methyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide
4XI
4XI
表記:5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
組成式:C25 H26 Cl N3 O2 S
SMILES:CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
InChi:InChI=1S/C25H26ClN3O2S/c1-28-14-12-25(13-15-28)20-4-2-3-5-21(20)29(23(25)17-6-8-18(26)9-7-17)16-19-10-11-22(32-19)24(30)27-31/h2-11,23,31H,12-16H2,1H3,(H,27,30)/t23-/m0/s1
定義日:2021-07-07
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:5-[[(2~{S})-2-(4-chlorophenyl)-1'-methyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide
N3U
N3U
表記:L-xylulose-5-phosphate
組成式:C5 H11 O8 P
SMILES:O=P(O)(O)OCC(O)C(O)C(=O)CO
InChi:InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1
定義日:2022-03-23
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:5-O-phosphono-L-xylulose
N46
N46
表記:(2R)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate
組成式:C5 H9 O7 P
SMILES:O=P(O)(O)OCC(O)C(=O)C(C)=O
InChi:InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m1/s1
定義日:2022-03-23
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:(2R)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate
N4O
N4O
表記:(2R)-2-hydroxy-3-oxobutyl dihydrogen phosphate
組成式:C4 H9 O6 P
SMILES:O=P(O)(O)OCC(O)C(C)=O
InChi:InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m1/s1
定義日:2022-03-23
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:(2R)-2-hydroxy-3-oxobutyl dihydrogen phosphate
N52
N52
表記:(2R)-2-(dihydroxymethyl)-2-hydroxy-3-oxobutyl dihydrogen phosphate
組成式:C5 H11 O8 P
SMILES:O=P(O)(O)OCC(O)(C(O)O)C(C)=O
InChi:InChI=1S/C5H11O8P/c1-3(6)5(9,4(7)8)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/t5-/m0/s1
定義日:2022-03-23
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:(2R)-2-(dihydroxymethyl)-2-hydroxy-3-oxobutyl dihydrogen phosphate
NN6
NN6
表記:~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide
組成式:C17 H14 F4 N4 O
SMILES:NC(N)=N/C(=O)N1CCc2c(C1)c(ccc2F)c1c(F)cc(F)cc1F
InChi:InChI=1S/C17H14F4N4O/c18-8-5-13(20)15(14(21)6-8)10-1-2-12(19)9-3-4-25(7-11(9)10)17(26)24-16(22)23/h1-2,5-6H,3-4,7H2,(H4,22,23,24,26)
定義日:2022-04-06
最終更新日:2022-07-15
公開日:2022-07-20
識別子（ID）:N-(diaminomethylidene)-5-fluoro-8-(2,4,6-trifluorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
RXI
RXI
表記:(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
組成式:C18 H20 N6 O4
SMILES:O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1Cc2nnc(C)n2CC1C(=O)O
InChi:InChI=1S/C18H20N6O4/c1-10-21-22-15-9-24(14(17(26)27)8-23(10)15)16(25)11-2-4-12(5-3-11)19-18(28)20-13-6-7-13/h2-5,13-14H,6-9H2,1H3,(H,26,27)(H2,19,20,28)/t14-/m0/s1
定義日:2022-06-23
最終更新日:2022-07-11
公開日:2022-07-13
識別子（ID）:(4S,6S)-7-[4-(cyclopropylcarbamamido)benzoyl]-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
WWJ
WWJ
表記:5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
組成式:C17 H22 N6 O
SMILES:c1(ncnc2c1c(CC)cn2)N3CCCC(C3)Cc4nc(C)no4
InChi:InChI=1S/C17H22N6O/c1-3-13-8-18-16-15(13)17(20-10-19-16)23-6-4-5-12(9-23)7-14-21-11(2)22-24-14/h8,10,12H,3-7,9H2,1-2H3,(H,18,19,20)/t12-/m1/s1
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
QLU
QLU
表記:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C19 H19 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m1/s1
定義日:2022-06-14
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
WWP
WWP
表記:3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine
組成式:C13 H10 F3 N5
SMILES:c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23)N
InChi:InChI=1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(4-9)5-21-7-20-11(17)10-12(21)19-6-18-10/h1-4,6-7H,5,17H2
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine
WWS
WWS
表記:3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
組成式:C11 H9 Cl N6
SMILES:c1(ncc(cc1)Cl)CN3C=NC(=C2N=CN=C23)N
InChi:InChI=1S/C11H9ClN6/c12-7-1-2-8(14-3-7)4-18-6-17-10(13)9-11(18)16-5-15-9/h1-3,5-6H,4,13H2
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
WX4
WX4
表記:{1-[(3R)-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:C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4
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-/m1/s1
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
WX7
WX7
表記:5-[(3R)-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:C4N(c2c1c(ncc1)ncn2)CC(C3=NNC(O3)=O)CC4
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-/m1/s1
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
WXA
WXA
表記:5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
組成式:C14 H20 N4 O2 S
SMILES:C1CCC(CN1c3c2c(CC)cnc2ncn3)S(C)(=O)=O
InChi:InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m1/s1
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
WXD
WXD
表記:5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
組成式:C14 H20 N4 O2 S
SMILES:c3(N1CCCC(C1)S(C)(=O)=O)c2c(CC)cnc2ncn3
InChi:InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m0/s1
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
WXG
WXG
表記:1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
組成式:C11 H13 N5 O S
SMILES:c1(ncnc2ncnc12)SCCN3C(=O)CCC3
InChi:InChI=1S/C11H13N5OS/c17-8-2-1-3-16(8)4-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7H,1-5H2,(H,12,13,14,15)
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
WXJ
WXJ
表記:4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
組成式:C14 H12 N6 O
SMILES:c3c(OCCN1C=2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N
InChi:InChI=1S/C14H12N6O/c15-7-10-1-3-11(4-2-10)21-6-5-20-9-19-13(16)12-14(20)18-8-17-12/h1-4,8-9H,5-6,16H2
定義日:2020-11-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile

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