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2JL
2JL
表記:(2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
組成式:C21 H18 N2 O5
SMILES:O=C(c3cc2ccc1ccccc1c2cc3)N4C(C(=O)O)C(C(=O)O)NCC4
InChi:InChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
定義日:2013-10-31
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:(2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
2KN
2KN
表記:N,N',N''-triethylbenzene-1,3,5-tricarboxamide
組成式:C15 H21 N3 O3
SMILES:O=C(NCC)c1cc(cc(C(=O)NCC)c1)C(=O)NCC
InChi:InChI=1S/C15H21N3O3/c1-4-16-13(19)10-7-11(14(20)17-5-2)9-12(8-10)15(21)18-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)
定義日:2013-11-20
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:N,N',N''-triethylbenzene-1,3,5-tricarboxamide
28C
28C
表記:4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
組成式:C14 H15 N5 O
SMILES:n1nc2c(cc(nn2c1)C)NCCc3ccc(O)cc3
InChi:InChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9,15,20H,6-7H2,1H3
定義日:2013-09-06
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
28T
28T
表記:1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline
組成式:C13 H20 N2 O4
SMILES:O=C(N1C(C(=O)O)CCC1)CCC(=O)C2NCCC2
InChi:InChI=1S/C13H20N2O4/c16-11(9-3-1-7-14-9)5-6-12(17)15-8-2-4-10(15)13(18)19/h9-10,14H,1-8H2,(H,18,19)/t9-,10-/m0/s1
定義日:2013-09-10
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline
XXC
XXC
表記:7-phenylheptanoic acid
組成式:C13 H18 O2
SMILES:O=C(O)CCCCCCc1ccccc1
InChi:InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
定義日:2014-02-14
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:7-phenylheptanoic acid
W6Y
W6Y
表記:5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C18 H14 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cccc(C(=O)O)c2cc3
InChi:InChI=1S/C18H14N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)7-5-9-4-6-11-10(8-9)2-1-3-12(11)16(22)23/h1-4,6,8H,5,7H2,(H,22,23)(H,24,25)(H2,19,20,21,26)
定義日:2013-03-14
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W70
W70
表記:2,6-dioxo-5-[2-(4-phenoxyphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
組成式:C19 H16 N2 O5
SMILES:OC(=O)C1=C(CCc2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)N1
InChi:InChI=1S/C19H16N2O5/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)26-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25)
定義日:2013-03-04
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:2,4-bis(oxidanylidene)-5-[2-(4-phenoxyphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid
W73
W73
表記:2,6-dioxo-5-[2-(phenanthren-9-yl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
組成式:C21 H16 N2 O4
SMILES:OC(=O)C1=C(CCc2cc3ccccc3c4ccccc24)C(=O)NC(=O)N1
InChi:InChI=1S/C21H16N2O4/c24-19-17(18(20(25)26)22-21(27)23-19)10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-8,11H,9-10H2,(H,25,26)(H2,22,23,24,27)
定義日:2013-03-05
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:2,4-bis(oxidanylidene)-5-(2-phenanthren-9-ylethyl)-1H-pyrimidine-6-carboxylic acid
W74
W74
表記:2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C14 H11 F3 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC(F)(F)F)cc2
InChi:InChI=1S/C14H11F3N2O5/c15-14(16,17)24-8-4-1-7(2-5-8)3-6-9-10(12(21)22)18-13(23)19-11(9)20/h1-2,4-5H,3,6H2,(H,21,22)(H2,18,19,20,23)
定義日:2013-03-11
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W75
W75
表記:5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C15 H16 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC)cc(OC)c2
InChi:InChI=1S/C15H16N2O6/c1-22-9-5-8(6-10(7-9)23-2)3-4-11-12(14(19)20)16-15(21)17-13(11)18/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,16,17,18,21)
定義日:2013-03-11
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W76
W76
表記:5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C14 H14 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(OC)c2
InChi:InChI=1S/C14H14N2O5/c1-21-9-4-2-3-8(7-9)5-6-10-11(13(18)19)15-14(20)16-12(10)17/h2-4,7H,5-6H2,1H3,(H,18,19)(H2,15,16,17,20)
定義日:2013-03-11
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7A
W7A
表記:2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
組成式:C19 H16 N2 O4
SMILES:OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C(=O)NC(=O)N1
InChi:InChI=1S/C19H16N2O4/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25)
定義日:2013-03-05
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:2,4-bis(oxidanylidene)-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid
W7B
W7B
表記:5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
組成式:C17 H14 N2 O4
SMILES:OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N1
InChi:InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,21,22)(H2,18,19,20,23)
定義日:2013-03-05
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-(2-naphthalen-1-ylethyl)-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
W7C
W7C
表記:5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C18 H16 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cccc(OC)c2cc3
InChi:InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-9-10(5-7-12(11)14)6-8-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7D
W7D
表記:5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C18 H16 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2c(OC)cccc2cc3
InChi:InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-7-5-10(9-13(11)14)6-8-12-15(17(22)23)19-18(24)20-16(12)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7F
W7F
表記:5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C18 H16 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2cc(OC)ccc2ccc3
InChi:InChI=1S/C18H16N2O5/c1-25-12-7-5-10-3-2-4-11(14(10)9-12)6-8-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7G
W7G
表記:5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C14 H14 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2OC
InChi:InChI=1S/C14H14N2O5/c1-21-10-5-3-2-4-8(10)6-7-9-11(13(18)19)15-14(20)16-12(9)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7H
W7H
表記:5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C17 H14 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3
InChi:InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,21,22)(H2,18,19,20,23)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7I
W7I
表記:5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C18 H16 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3OC
InChi:InChI=1S/C18H16N2O5/c1-25-14-9-11-5-3-2-4-10(11)8-12(14)6-7-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,24)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7J
W7J
表記:5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C18 H14 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)O)cc2cc3
InChi:InChI=1S/C18H14N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7K
W7K
表記:5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C19 H18 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)cc2cc3OC
InChi:InChI=1S/C19H18N2O6/c1-26-13-5-3-10-7-11(15(27-2)9-12(10)8-13)4-6-14-16(18(23)24)20-19(25)21-17(14)22/h3,5,7-9H,4,6H2,1-2H3,(H,23,24)(H2,20,21,22,25)
定義日:2013-03-13
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7L
W7L
表記:5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C18 H16 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc2ccc3
InChi:InChI=1S/C18H16N2O5/c1-25-12-6-8-13-10(3-2-4-11(13)9-12)5-7-14-15(17(22)23)19-18(24)20-16(14)21/h2-4,6,8-9H,5,7H2,1H3,(H,22,23)(H2,19,20,21,24)
定義日:2013-03-12
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7M
W7M
表記:5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C19 H16 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)OC)cc2cc3
InChi:InChI=1S/C19H16N2O6/c1-27-18(25)13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(23)24)20-19(26)21-16(14)22/h2,4-6,8-9H,3,7H2,1H3,(H,23,24)(H2,20,21,22,26)
定義日:2013-03-13
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7N
W7N
表記:5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C20 H19 N3 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)NCCO)cc2cc3
InChi:InChI=1S/C20H19N3O6/c24-8-7-21-17(25)14-5-4-12-9-11(1-3-13(12)10-14)2-6-15-16(19(27)28)22-20(29)23-18(15)26/h1,3-5,9-10,24H,2,6-8H2,(H,21,25)(H,27,28)(H2,22,23,26,29)
定義日:2013-03-13
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7O
W7O
表記:5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C14 H12 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)O)c2
InChi:InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
定義日:2013-03-13
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

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