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2KR
2KR
表記:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
組成式:C19 H17 N5 O
SMILES:n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
InChi:InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
定義日:2014-04-09
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
2L7
2L7
表記:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
組成式:C13 H17 Br N2 O3
SMILES:O=C(Nc1ccc(cc1)CC(C(=O)O)N)C(Br)(C)C
InChi:InChI=1S/C13H17BrN2O3/c1-13(2,14)12(19)16-9-5-3-8(4-6-9)7-10(15)11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
定義日:2014-04-15
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
2LQ
2LQ
表記:4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
組成式:C18 H24 N2 O3
SMILES:O=C(O)C(N)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2
InChi:InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1
定義日:2014-04-15
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
2N0
2N0
表記:1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
組成式:C17 H19 N O
SMILES:O=C2c1cc(n(c1CCC2)Cc3ccccc3)CC
InChi:InChI=1S/C17H19NO/c1-2-14-11-15-16(9-6-10-17(15)19)18(14)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
定義日:2014-04-17
最終更新日:2014-09-05
公開日:2014-05-07
識別子（ID）:1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
2NJ
2NJ
表記:(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
組成式:C16 H16 N2 O
SMILES:O=C3N(c1ccccc1NC(c2ccccc2)C3)C
InChi:InChI=1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3/t14-/m0/s1
定義日:2014-04-17
最終更新日:2014-09-05
公開日:2014-05-14
識別子（ID）:(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
5MI
5MI
表記:5-METHYL INDOLE
組成式:C9 H9 N
SMILES:c1c(ccc2c1ccn2)C
InChi:InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
定義日:2012-07-23
最終更新日:2014-09-05
公開日:2013-02-01
識別子（ID）:5-methyl-1H-indole
5PS
5PS
表記:(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
組成式:C29 H22 F2 N4 O2
SMILES:Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
InChi:InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m1/s1
定義日:2013-07-16
最終更新日:2014-09-05
公開日:2014-01-22
識別子（ID）:3,3'-difluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
E41
E41
表記:N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide
組成式:C20 H28 N2 O4 S
SMILES:O=C(NO)C(N(CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C
InChi:InChI=1S/C20H28N2O4S/c1-14(2)11-12-22(19(15(3)4)20(23)21-24)27(25,26)18-10-9-16-7-5-6-8-17(16)13-18/h5-10,13-15,19,24H,11-12H2,1-4H3,(H,21,23)/t19-/m1/s1
定義日:2011-08-10
最終更新日:2014-09-05
識別子（ID）:N-hydroxy-N~2~-(3-methylbutyl)-N~2~-(naphthalen-2-ylsulfonyl)-D-valinamide
E46
E46
表記:N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C18 H19 F3 N6 O
SMILES:FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
InChi:InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)
定義日:2011-11-12
最終更新日:2014-09-05
識別子（ID）:N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
E4F
E4F
表記:5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
組成式:C23 H26 N2 O5
SMILES:O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCCN
InChi:InChI=1S/C23H26N2O5/c24-10-4-3-7-20(26)25-18-12-14-5-1-2-6-16(14)17(18)11-15-8-9-19-22(30-13-29-19)21(15)23(27)28/h1-2,5-6,8-9,17-18H,3-4,7,10-13,24H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
定義日:2013-12-19
最終更新日:2014-09-05
公開日:2014-01-08
識別子（ID）:5-({(1R,2S)-2-[(5-aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid
48P
48P
表記:(1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
組成式:C8 H12 O6
SMILES:O=C(O)C1(O)C=C(CO)C(O)C(O)C1
InChi:InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/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-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid
48T
48T
表記:L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
組成式:C24 H27 N3 O7 S
SMILES:O=C(c2ccc(c1ccccc1)cc2)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChi:InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/t18-,19-/m0/s1
定義日:2012-02-29
最終更新日:2014-09-05
公開日:2013-02-01
識別子（ID）:L-gamma-glutamyl-S-[2-(biphenyl-4-yl)-2-oxoethyl]-L-cysteinylglycine
4AU
4AU
表記:1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
組成式:C12 H9 N3 O
SMILES:O=C(c2nc1ccccc1n2)c3cccn3
InChi:InChI=1S/C12H9N3O/c16-11(10-6-3-7-13-10)12-14-8-4-1-2-5-9(8)15-12/h1-7,13H,(H,14,15)
定義日:2012-05-15
最終更新日:2014-09-05
公開日:2013-02-01
識別子（ID）:1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
4D2
4D2
表記:5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
組成式:C21 H24 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3cccnc3
InChi:InChI=1S/C21H24N2O5/c1-13(2)8-14(10-23-20(24)16-4-3-7-22-11-16)9-15-5-6-17-19(28-12-27-17)18(15)21(25)26/h3-7,11,13-14H,8-10,12H2,1-2H3,(H,23,24)(H,25,26)/t14-/m0/s1
定義日:2013-12-22
最終更新日:2014-09-05
公開日:2014-01-08
識別子（ID）:5-[(2S)-4-methyl-2-{[(pyridin-3-ylcarbonyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
4HB
4HB
表記:4,4'-DIHYDROXYBIPHENYL
組成式:C12 H10 O2
SMILES:Oc2ccc(c1ccc(O)cc1)cc2
InChi:InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
定義日:2011-07-23
最終更新日:2014-09-05
識別子（ID）:biphenyl-4,4'-diol
4K0
4K0
表記:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
組成式:C19 H12 N8
SMILES:N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5
InChi:InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)
定義日:2012-03-27
最終更新日:2014-09-05
公開日:2012-09-21
識別子（ID）:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile
EF2
EF2
表記:S-Thalidomide
組成式:C13 H10 N2 O4
SMILES:O=C1NC(=O)CCC1N3C(=O)c2ccccc2C3=O
InChi:InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1
定義日:2013-12-05
最終更新日:2014-09-05
公開日:2014-07-16
識別子（ID）:2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
EM7
EM7
表記:3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE
組成式:C13 H12 N8 O
SMILES:O=C(NC)c3nc(c1cccc(c1)c2nnnn2)cnc3N
InChi:InChI=1S/C13H12N8O/c1-15-13(22)10-11(14)16-6-9(17-10)7-3-2-4-8(5-7)12-18-20-21-19-12/h2-6H,1H3,(H2,14,16)(H,15,22)(H,18,19,20,21)
定義日:2012-03-22
最終更新日:2014-09-05
識別子（ID）:3-amino-N-methyl-6-[3-(1H-tetrazol-5-yl)phenyl]pyrazine-2-carboxamide
EUR
EUR
表記:4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide
組成式:C19 H12 Cl3 F N4 O3
SMILES:Clc3nc(nc3C(=O)NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)CO
InChi:InChI=1S/C19H12Cl3FN4O3/c20-11-3-9(6-24)4-12(5-11)30-17-13(21)2-1-10(15(17)23)7-25-19(29)16-18(22)27-14(8-28)26-16/h1-5,28H,7-8H2,(H,25,29)(H,26,27)
定義日:2012-10-14
最終更新日:2014-09-05
公開日:2013-01-04
識別子（ID）:4-chloro-N-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorobenzyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide
1TN
1TN
表記:5-hexyl-2-(2-nitrophenoxy)phenol
組成式:C18 H21 N O4
SMILES:[O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)cccc2
InChi:InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
定義日:2014-02-10
最終更新日:2014-09-05
公開日:2014-04-30
識別子（ID）:5-hexyl-2-(2-nitrophenoxy)phenol
1US
1US
表記:2-(2-chloranylphenoxy)-5-hexyl-phenol
組成式:C18 H21 Cl O2
SMILES:Clc2ccccc2Oc1ccc(cc1O)CCCCCC
InChi:InChI=1S/C18H21ClO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3
定義日:2014-02-15
最終更新日:2014-09-05
公開日:2014-04-30
識別子（ID）:2-(2-chlorophenoxy)-5-hexylphenol
1VE
1VE
表記:(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
組成式:C17 H13 N5 O3
SMILES:O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4N
InChi:InChI=1S/C17H13N5O3/c18-17-15(21-25-22-17)16(23)10-4-3-5-11(8-10)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H2,18,22)(H,19,20)
定義日:2014-02-18
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:(4-amino-1,2,5-oxadiazol-3-yl)[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
1VJ
1VJ
表記:ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate
組成式:C13 H13 N3 O5
SMILES:O=C(c1cccc(OCC(=O)OCC)c1)c2nonc2N
InChi:InChI=1S/C13H13N3O5/c1-2-19-10(17)7-20-9-5-3-4-8(6-9)12(18)11-13(14)16-21-15-11/h3-6H,2,7H2,1H3,(H2,14,16)
定義日:2014-02-20
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:ethyl {3-[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy}acetate
1VK
1VK
表記:(4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone
組成式:C9 H7 N3 O2
SMILES:O=C(c1ccccc1)c2nonc2N
InChi:InChI=1S/C9H7N3O2/c10-9-7(11-14-12-9)8(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12)
定義日:2014-02-21
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:(4-amino-1,2,5-oxadiazol-3-yl)(phenyl)methanone
1WS
1WS
表記:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
組成式:C18 H20 F N7 O
SMILES:Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN
InChi:InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26)
定義日:2013-04-30
最終更新日:2014-09-05
公開日:2013-08-21
識別子（ID）:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide

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