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16I
16I
表記:N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE
組成式:C19 H13 N3 O2 S
SMILES:O=C(Nc3ccc(C2=Nc1ccccc1C(=O)N2)cc3)c4sccc4
InChi:InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)
定義日:2013-06-24
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
MUX
MUX
表記:(4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate
組成式:C10 H8 O6 S
SMILES:O=S(=O)(O)Oc2ccc1c(OC(=O)C=C1C)c2
InChi:InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
定義日:2014-02-21
最終更新日:2014-09-05
公開日:2014-03-26
識別子（ID）:4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate
MVF
MVF
表記:(2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
組成式:C22 H32 N6 O3
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N)C2CCCCC2)CC3
InChi:InChI=1S/C22H32N6O3/c23-18(29)13-26-19(15-4-2-1-3-5-15)22(31)28-11-10-17(28)21(30)27-12-14-6-8-16(9-7-14)20(24)25/h6-9,15,17,19,26H,1-5,10-13H2,(H2,23,29)(H3,24,25)(H,27,30)/t17-,19+/m0/s1
定義日:2012-09-14
最終更新日:2014-09-05
公開日:2013-01-11
識別子（ID）:(2S)-1-{(2R)-2-[(2-amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)azetidine-2-carboxamide
N7F
N7F
表記:6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE
組成式:C29 H27 N7 O
SMILES:N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5
InChi:InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1
定義日:2011-10-28
最終更新日:2014-09-05
識別子（ID）:6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
68Z
68Z
表記:1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate
組成式:C11 H16 N5 O7 P
SMILES:O=P(O)(O)OCC3CC(N2C=1N=C(NC(=O)C=1NC2=O)N)CC3O
InChi:InChI=1S/C11H16N5O7P/c12-10-14-8-7(9(18)15-10)13-11(19)16(8)5-1-4(6(17)2-5)3-23-24(20,21)22/h4-6,17H,1-3H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t4-,5-,6+/m1/s1
定義日:2013-12-15
最終更新日:2014-09-05
公開日:2014-06-04
識別子（ID）:[(1R,2S,4R)-4-(2-amino-6,8-dioxo-1,6,7,8-tetrahydro-9H-purin-9-yl)-2-hydroxycyclopentyl]methyl dihydrogen phosphate
N85
N85
表記:N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
組成式:C16 H19 N3 O7
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3
InChi:InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1
定義日:2012-11-21
最終更新日:2014-09-05
公開日:2013-12-11
識別子（ID）:N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
32D
32D
表記:(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine
組成式:C24 H16 F3 N5
SMILES:FC(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5
InChi:InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
定義日:2012-06-28
最終更新日:2014-09-05
公開日:2012-10-12
識別子（ID）:(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1H-isoindol-3-amine
32F
32F
表記:2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid
組成式:C16 H12 N2 O4
SMILES:O=C(O)COc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C16H12N2O4/c19-14(20)9-22-11-7-5-10(6-8-11)15-17-13-4-2-1-3-12(13)16(21)18-15/h1-8H,9H2,(H,19,20)(H,17,18,21)
定義日:2013-06-24
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenoxy]acetic acid
32W
32W
表記:N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
組成式:C23 H21 N5 O2
SMILES:O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4
InChi:InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)
定義日:2012-09-19
最終更新日:2014-09-05
公開日:2013-02-22
識別子（ID）:N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide
33R
33R
表記:(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
組成式:C18 H12 Cl2 N4 O4 S
SMILES:O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O
InChi:InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+
定義日:2014-06-10
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
34J
34J
表記:(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
組成式:C18 H15 Cl2 N5 O4 S
SMILES:O=N(=O)c1c(N)ccc(c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O
InChi:InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1
定義日:2014-06-16
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
34K
34K
表記:(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
組成式:C18 H13 Br N4 O4 S
SMILES:O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)C(=O)O
InChi:InChI=1S/C18H13BrN4O4S/c19-13-7-5-11(6-8-13)15-10-28-18(20-15)22-21-14(17(24)25)9-12-3-1-2-4-16(12)23(26)27/h1-8,10H,9H2,(H,20,22)(H,24,25)/b21-14+
定義日:2014-06-16
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
34X
34X
表記:1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA
組成式:C16 H14 F N5 O
SMILES:O=C(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F
InChi:InChI=1S/C16H14FN5O/c17-12-8-4-5-9-13(12)20-16(23)21-22-10-14(19-15(22)18)11-6-2-1-3-7-11/h1-10H,(H2,18,19)(H2,20,21,23)
定義日:2013-05-18
最終更新日:2014-09-05
公開日:2013-09-18
識別子（ID）:1-(2-amino-4-phenyl-1H-imidazol-1-yl)-3-(2-fluorophenyl)urea
36P
36P
表記:2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
組成式:C16 H12 N2 O S2
SMILES:O=C(c1nc(sc1)c2cscc2)N4c3ccccc3CC4
InChi:InChI=1S/C16H12N2OS2/c19-16(18-7-5-11-3-1-2-4-14(11)18)13-10-21-15(17-13)12-6-8-20-9-12/h1-4,6,8-10H,5,7H2
定義日:2013-05-18
最終更新日:2014-09-05
公開日:2013-09-18
識別子（ID）:2,3-dihydro-1H-indol-1-yl[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methanone
37X
37X
表記:Octyl Glucose Neopentyl Glycol
組成式:C27 H52 O12
SMILES:O(CC(CCCCCC)(CCCCCC)COC1OC(CO)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1
定義日:2014-07-02
最終更新日:2014-09-05
公開日:2014-08-06
識別子（ID）:2-[(beta-L-glucopyranosyloxy)methyl]-2-hexyloctyl beta-L-glucopyranoside
386
386
表記:N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
組成式:C20 H10 F5 N5 O5 S
SMILES:O=C(Nc4nc(C(=O)Nc3nc2cc1OC(F)(F)Oc1cc2n3)cs4)c5ccccc5OC(F)(F)F
InChi:InChI=1S/C20H10F5N5O5S/c21-19(22,23)33-12-4-2-1-3-8(12)15(31)30-18-28-11(7-36-18)16(32)29-17-26-9-5-13-14(6-10(9)27-17)35-20(24,25)34-13/h1-7H,(H,28,30,31)(H2,26,27,29,32)
定義日:2014-07-03
最終更新日:2014-09-05
公開日:2014-07-30
識別子（ID）:N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
NDY
NDY
表記:(1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
組成式:C15 H18 O6
SMILES:O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2
InChi:InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1
定義日:2013-12-17
最終更新日:2014-09-05
公開日:2014-04-16
識別子（ID）:(1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid
38B
38B
表記:3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one
組成式:C13 H11 N3 O3
SMILES:O=C2NC(=Nc1onc(c12)c3ccccc3OC)C
InChi:InChI=1S/C13H11N3O3/c1-7-14-12(17)10-11(16-19-13(10)15-7)8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,15,17)
定義日:2014-07-03
最終更新日:2014-09-05
公開日:2014-08-06
識別子（ID）:3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one
38E
38E
表記:(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
組成式:C12 H10 F2 N2 O2
SMILES:O=C1C(N=C(N1C)C)=Cc2cc(F)c(O)c(F)c2
InChi:InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-
定義日:2014-07-03
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
38F
38F
表記:(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
組成式:C20 H25 N O2
SMILES:O(c1cc(c(cc1)C)C)CC(O)CNC3Cc2ccccc2C3
InChi:InChI=1S/C20H25NO2/c1-14-7-8-20(9-15(14)2)23-13-19(22)12-21-18-10-16-5-3-4-6-17(16)11-18/h3-9,18-19,21-22H,10-13H2,1-2H3/t19-/m0/s1
定義日:2014-07-04
最終更新日:2014-09-05
公開日:2014-08-06
識別子（ID）:(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
38G
38G
表記:4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
組成式:C24 H27 N5 O3
SMILES:n2cc(c1cccc(c1)C(O)NCCN(C)C)n3nc(ccc23)c4ccc(O)c(OC)c4
InChi:InChI=1S/C24H27N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,24-25,30-31H,11-12H2,1-3H3/t24-/m1/s1
定義日:2014-07-04
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
38R
38R
表記:[4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
組成式:C20 H21 N7
SMILES:N#CCc1ccc(cc1)Nc2nccc(n2)Nc3cc(nn3)C4CCCC4
InChi:InChI=1S/C20H21N7/c21-11-9-14-5-7-16(8-6-14)23-20-22-12-10-18(25-20)24-19-13-17(26-27-19)15-3-1-2-4-15/h5-8,10,12-13,15H,1-4,9H2,(H3,22,23,24,25,26,27)
定義日:2012-11-30
最終更新日:2014-09-05
公開日:2013-03-20
識別子（ID）:[4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
38V
38V
表記:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
組成式:C21 H30 N10 O19 P4
SMILES:NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)c2N1
InChi:InChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)20-13(34)14(8(48-20)2-45-51(36,37)6-52(38,39)50-53(40,41)42)49-54(43,44)46-1-7-11(32)12(33)19(47-7)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
定義日:2014-07-09
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
39J
39J
表記:(2S)-2-chlorobutanoic acid
組成式:C4 H7 Cl O2
SMILES:ClC(C(=O)O)CC
InChi:InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/t3-/m0/s1
定義日:2012-10-12
最終更新日:2014-09-05
公開日:2013-05-01
識別子（ID）:(2S)-2-chlorobutanoic acid
39X
39X
表記:3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
組成式:C21 H16 F N3 O3
SMILES:O=C(O)C(NC(=O)c2cc1ccccc1cc2)Cc4nc3ccc(F)cc3n4
InChi:InChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
定義日:2014-07-14
最終更新日:2014-09-05
公開日:2014-08-20
識別子（ID）:3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine

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件を2025-01-01に公開中

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