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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
3C7
3C7
表記:(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
組成式:C7 H11 N O2 S3
SMILES:O=C(O)C1N2C(SCC2SC1)CS
InChi:InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
定義日:2014-07-25
最終更新日:2014-09-05
公開日:2014-08-20
識別子（ID）:(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
3CG
3CG
表記:(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid
組成式:C9 H9 O5 Sb
SMILES:O=C(O)C=C/c1cc(ccc1)[Sb](=O)(O)O
InChi:InChI=1S/C9H7O2.2H2O.O.Sb/c10-9(11)7-6-8-4-2-1-3-5-8
定義日:2014-07-29
最終更新日:2014-09-05
公開日:2014-08-06
識別子（ID）:(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid
3D8
3D8
表記:N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
組成式:C11 H9 N5
SMILES:n1c(c2cccn2nc1)Nc3cccnc3
InChi:InChI=1S/C11H9N5/c1-3-9(7-12-5-1)15-11-10-4-2-6-16(10)14-8-13-11/h1-8H,(H,13,14,15)
定義日:2014-07-28
最終更新日:2014-09-05
公開日:2014-09-03
識別子（ID）:N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
3D9
3D9
表記:6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
組成式:C17 H13 N5
SMILES:n1c(c2cc(cn2nc1)c3ccccc3)Nc4ccncc4
InChi:InChI=1S/C17H13N5/c1-2-4-13(5-3-1)14-10-16-17(19-12-20-22(16)11-14)21-15-6-8-18-9-7-15/h1-12H,(H,18,19,20,21)
定義日:2014-07-28
最終更新日:2014-09-05
公開日:2014-09-03
識別子（ID）:6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
3DC
3DC
表記:6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
組成式:C14 H11 N7
SMILES:n3n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4
InChi:InChI=1S/C14H11N7/c1-3-15-4-2-12(1)20-14-13-5-10(11-6-17-18-7-11)8-21(13)19-9-16-14/h1-9H,(H,17,18)(H,15,16,19,20)
定義日:2014-07-28
最終更新日:2014-09-05
公開日:2014-09-03
識別子（ID）:6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
3DZ
3DZ
表記:(2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
組成式:C20 H27 N2 O4 P
SMILES:O=C(O)C(Cc1cccc(c1)CN)CP(=O)(O)C(N)CCc2ccccc2
InChi:InChI=1S/C20H27N2O4P/c21-13-17-8-4-7-16(11-17)12-18(20(23)24)14-27(25,26)19(22)10-9-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1
定義日:2014-08-01
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:(2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
3EO
3EO
表記:(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide
組成式:C37 H46 N6 O7 S2
SMILES:O=S(=O)(NC(=O)C12NC(=O)N3C(C(=O)N(C)CCCCC=CC2C1)CC3COc5cc(nc4cc(OC)ccc45)c6nc(cs6)C(C)C)C7(C)CC7
InChi:InChI=1S/C37H46N6O7S2/c1-22(2)29-21-51-32(39-29)28-18-31(26-12-11-25(49-5)17-27(26)38-28)50-20-24-16-30-33(44)42(4)15-9-7-6-8-10-23-19-37(23,40-35(46)43(24)30)34(45)41-52(47,48)36(3)13-14-36/h8,10-12,17-18,21-24,30H,6-7,9,13-16,19-20H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24+,30+,37-/m1/s1
定義日:2014-08-01
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide
3ER
3ER
表記:(2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
組成式:C9 H10 Cl N O4 S
SMILES:Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)O
InChi:InChI=1S/C9H10ClNO4S/c1-16(14,15)11-8(9(12)13)6-3-2-4-7(10)5-6/h2-5,8,11H,1H3,(H,12,13)/t8-/m0/s1
定義日:2014-08-12
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:(2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
3EU
3EU
表記:(3,5-dichlorophenyl)acetic acid
組成式:C8 H6 Cl2 O2
SMILES:Clc1cc(cc(Cl)c1)CC(=O)O
InChi:InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
定義日:2014-08-12
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:(3,5-dichlorophenyl)acetic acid
3F4
3F4
表記:2-(4-hydroxyphenyl)-3H-quinazolin-4-one
組成式:C14 H10 N2 O2
SMILES:O=C2c3ccccc3N=C(c1ccc(O)cc1)N2
InChi:InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)13-15-12-4-2-1-3-11(12)14(18)16-13/h1-8,17H,(H,15,16,18)
定義日:2013-06-20
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:2-(4-hydroxyphenyl)quinazolin-4(3H)-one
3FO
3FO
表記:N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
組成式:C22 H26 Cl N5 O5 S
SMILES:Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2
InChi:InChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10-/t18-,20-/m0/s1
定義日:2014-08-11
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
3FS
3FS
表記:N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
組成式:C16 H20 Cl2 N4 O4
SMILES:Clc1cc(cc(Cl)c1)CC(=O)NC(C(=O)NCC(=O)NCC=[N@H])C(O)C
InChi:InChI=1S/C16H20Cl2N4O4/c1-9(23)15(16(26)21-8-14(25)20-3-2-19)22-13(24)6-10-4-11(17)7-12(18)5-10/h2,4-5,7,9,15,19,23H,3,6,8H2,1H3,(H,20,25)(H,21,26)(H,22,24)/b19-2-/t9-,15+/m1/s1
定義日:2014-08-11
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
3FU
3FU
表記:N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide
組成式:C22 H28 Cl2 N6 O2
SMILES:Clc1cc(cc(Cl)c1)C(N(C)C)C(=O)NC(C(=O)NCc2nc(ncc2)C=[N@H])C(C)CC
InChi:InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20+/m0/s1
定義日:2014-08-11
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide
3FW
3FW
表記:1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine
組成式:C6 H8 N4
SMILES:[N@H]=Cc1nc(ccn1)CN
InChi:InChI=1S/C6H8N4/c7-3-5-1-2-9-6(4-8)10-5/h1-2,4,8H,3,7H2/b8-4-
定義日:2014-08-12
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine
3GM
3GM
表記:(2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
組成式:C26 H30 N2 O7
SMILES:O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCN
InChi:InChI=1S/C26H30N2O7/c27-11-3-6-22(29)28-20-13-15-4-1-2-5-18(15)19(20)12-16-7-9-21-25(24(16)26(32)33)34-14-17(35-21)8-10-23(30)31/h1-2,4-5,7,9,17,19-20H,3,6,8,10-14,27H2,(H,28,29)(H,30,31)(H,32,33)/t17-,19+,20-/m0/s1
定義日:2013-11-13
最終更新日:2014-09-05
公開日:2013-11-20
識別子（ID）:(2S)-6-({(1R,2S)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
3GT
3GT
表記:(3beta,4beta,5beta,10beta,11E,13E)-maytansine
組成式:C34 H46 Cl N3 O10
SMILES:O=C(N(C)C(C(=O)OC3CC(=O)N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(OC)C2(O)NC(=O)OC(C2)C(C)C4OC34C)C)C)C)C
InChi:InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
定義日:2014-08-17
最終更新日:2014-09-05
公開日:2014-08-27
識別子（ID）:(3beta,4beta,5beta,10beta,11E,13E)-maytansine
3I6
3I6
表記:4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
組成式:C13 H16 Br N5 O3 S
SMILES:O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO
InChi:InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1
定義日:2013-03-26
最終更新日:2014-09-05
公開日:2013-09-04
識別子（ID）:4-[(5-bromo-4-{[(2R)-1-hydroxypropan-2-yl]amino}pyrimidin-2-yl)amino]benzenesulfonamide
3JE
3JE
表記:triphenyl(phenylethynyl)phosphonium
組成式:C26 H20 P
SMILES:C(#C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4
InChi:InChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1
定義日:2014-08-27
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:triphenyl(phenylethynyl)phosphonium
3JF
3JF
表記:N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
組成式:C24 H32 N4 O4 S
SMILES:O=C(NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C
InChi:InChI=1S/C24H32N4O4S/c1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29/h6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29)/t18-,19+,21-/m1/s1
定義日:2014-08-27
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

223532

件を2024-08-07に公開中

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