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36M
36M
表記:propyl 4-hydroxybenzoate
組成式:C10 H12 O3
SMILES:O=C(OCCC)c1ccc(O)cc1
InChi:InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
定義日:2014-06-25
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:propyl 4-hydroxybenzoate
BUF
BUF
表記:bufalin
組成式:C24 H34 O4
SMILES:O=C1OC=C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3(O)CC4
InChi:InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
定義日:2014-09-24
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:(3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide
999
999
表記:(3S)-3-hydroxy-D-aspartic acid
組成式:C4 H7 N O5
SMILES:O=C(O)C(O)C(C(=O)O)N
InChi:InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1
定義日:2014-01-31
最終更新日:2015-01-23
公開日:2015-01-28
識別子（ID）:(3S)-3-hydroxy-D-aspartic acid
CSY
CSY
表記:[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
組成式:C14 H15 N3 O5
SMILES:O=C1C(N=C(N1CC(=O)O)C(N)CO)=Cc2ccc(O)cc2
InChi:InChI=1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1
別名:CHROMOPHORE (SER-TYR-GLY)
定義日:1999-07-08
最終更新日:2015-01-20
識別子（ID）:[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
ZOF
ZOF
表記:6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
組成式:C16 H28 N4 O3 S
SMILES:O=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12
InChi:InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1
定義日:2014-10-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
XP0
XP0
表記:5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
組成式:C18 H17 N5
SMILES:n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N
InChi:InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
WEF
WEF
表記:N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
組成式:C21 H17 F3 N2 O4 S
SMILES:O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
InChi:InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
定義日:2014-09-25
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
WF4
WF4
表記:4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
組成式:C12 H8 F3 N O2 S
SMILES:FC(F)(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2
InChi:InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
定義日:2014-09-24
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
YGL
YGL
表記:2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
組成式:C18 H14 N4 O
SMILES:O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)c4ccccc4
InChi:InChI=1S/C18H14N4O/c19-18-21-16-14(17(23)22-18)13(11-7-3-1-4-8-11)15(20-16)12-9-5-2-6-10-12/h1-10H,(H4,19,20,21,22,23)
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:2-amino-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
KP2
KP2
表記:5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C12 H11 N5
SMILES:n1c(c2c(nc1N)ncc2c3ccccc3)N
InChi:InChI=1S/C12H11N5/c13-10-9-8(7-4-2-1-3-5-7)6-15-11(9)17-12(14)16-10/h1-6H,(H5,13,14,15,16,17)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
UIH
UIH
表記:6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C18 H14 Br N5
SMILES:Brc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccccc3)cc4
InChi:InChI=1S/C18H14BrN5/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(20)23-18(21)24-17(14)22-15/h1-9H,(H5,20,21,22,23,24)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
VS8
VS8
表記:N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C24 H25 N5
SMILES:n1c4c(c(nc1N)NC2CCCCC2)c(c(c3ccccc3)n4)c5ccccc5
InChi:InChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:N~4~-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
W8G
W8G
表記:4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine
組成式:C10 H13 N5 S
SMILES:n1c(nc3c(c1N2CCSCC2)ccn3)N
InChi:InChI=1S/C10H13N5S/c11-10-13-8-7(1-2-12-8)9(14-10)15-3-5-16-6-4-15/h1-2H,3-6H2,(H3,11,12,13,14)
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:4-(thiomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
2SR
2SR
表記:(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
組成式:C23 H26 O5
SMILES:O3c2c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC4)C
InChi:InChI=1S/C23H26O5/c1-14-10-17(16-4-5-20(25-2)22(12-16)26-3)23-18(11-14)19(24)13-21(28-23)15-6-8-27-9-7-15/h4-5,10-13,15,21,24H,6-9H2,1-3H3/t21-/m0/s1
定義日:2014-01-24
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
M2N
M2N
表記:5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C18 H15 N5
SMILES:n1c(c2c(nc1N)nc(c2c3ccccc3)c4ccccc4)N
InChi:InChI=1S/C18H15N5/c19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)21-17(14)23-18(20)22-16/h1-10H,(H5,19,20,21,22,23)
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
M4V
M4V
表記:2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
組成式:C18 H13 Br N4 O
SMILES:Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c3ccccc3)cc4
InChi:InChI=1S/C18H13BrN4O/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(21-15)22-18(20)23-17(14)24/h1-9H,(H4,20,21,22,23,24)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:2-amino-6-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
7SB
7SB
表記:N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
組成式:C13 H11 Cl N4 O
SMILES:Clc1ccc(cc1)CNc2nnc(n2)c3occc3
InChi:InChI=1S/C13H11ClN4O/c14-10-5-3-9(4-6-10)8-15-13-16-12(17-18-13)11-2-1-7-19-11/h1-7H,8H2,(H2,15,16,17,18)
定義日:2014-01-13
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
40R
40R
表記:1-butyl-1H-1,2,4-triazole
組成式:C6 H11 N3
SMILES:n1cn(nc1)CCCC
InChi:InChI=1S/C6H11N3/c1-2-3-4-9-6-7-5-8-9/h5-6H,2-4H2,1H3
定義日:2015-01-07
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:1-butyl-1H-1,2,4-triazole
NWN
NWN
表記:hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron
組成式:C3 H4 Fe N2 Ni O
SMILES:[Ni+2][H-][Fe](C#N)(C#N)CO
InChi:InChI=1S/2CN.CH3O.Fe.Ni.H/c3*1-2
定義日:2014-08-08
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron
B4S
B4S
表記:3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
組成式:C13 H9 F4 N O2 S
SMILES:O=S(=O)(N)c2ccc(c1ccc(c(F)c1)C(F)(F)F)cc2
InChi:InChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)21(18,19)20/h1-7H,(H2,18,19,20)
定義日:2014-01-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
OZJ
OZJ
表記:2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C14 H10 N6 O
SMILES:O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3
InChi:InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)
定義日:2014-01-13
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
64D
64D
表記:4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
組成式:C13 H17 Cl N2 O4 S
SMILES:Clc1ccc(cc1)S(=O)(=O)NCC2CCN(C(=O)O)CC2
InChi:InChI=1S/C13H17ClN2O4S/c14-11-1-3-12(4-2-11)21(19,20)15-9-10-5-7-16(8-6-10)13(17)18/h1-4,10,15H,5-9H2,(H,17,18)
定義日:2014-07-30
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
3KX
3KX
表記:6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one
組成式:C18 H21 N O2
SMILES:O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCCCC3
InChi:InChI=1S/C18H21NO2/c20-16-12-15(11-13-7-3-1-4-8-13)19-18(21)17(16)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21)
定義日:2014-09-10
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one
3KY
3KY
表記:6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
組成式:C20 H25 N O2
SMILES:O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCC(C)(C)CC3
InChi:InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)
定義日:2014-09-10
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
3LL
3LL
表記:(5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine
組成式:C25 H19 F N4 O3
SMILES:Fc1ncccc1c6cc5c(Oc3ncc(C#CC2(C)COC2)cc3C54N=C(OC4)N)cc6
InChi:InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1
定義日:2014-09-16
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:(5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine

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