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O22
O22
表記:4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
組成式:C15 H15 N5 O2
SMILES:O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N
InChi:InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)
定義日:2012-04-17
最終更新日:2012-06-22
識別子（ID）:4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
MWL
MWL
表記:3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
組成式:C23 H21 N7
SMILES:n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c3ccncc3)c4)CC5
InChi:InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
定義日:2012-05-03
最終更新日:2012-06-22
識別子（ID）:3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
0S2
0S2
表記:5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
組成式:C22 H31 N O3 S
SMILES:O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2
InChi:InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-
定義日:2012-05-14
最終更新日:2012-06-22
識別子（ID）:5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
0S3
0S3
表記:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
組成式:C21 H30 N2 O3 S
SMILES:O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2
InChi:InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15-
定義日:2012-05-14
最終更新日:2012-06-22
識別子（ID）:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
EFT
EFT
表記:(2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
組成式:C16 H19 N3 O
SMILES:N#CC(c2nnc1cc(O)ccc12)CC3CCCCC3
InChi:InChI=1S/C16H19N3O/c17-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(20)9-15(14)18-19-16/h6-7,9,11-12,20H,1-5,8H2,(H,18,19)/t12-/m0/s1
定義日:2012-04-09
最終更新日:2012-06-22
識別子（ID）:(2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
EFU
EFU
表記:N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide
組成式:C24 H23 N3 O2
SMILES:O=C(c1cc2c(cc1O)nnc2Cc3cccc(c3)C)N(Cc4ccccc4)C
InChi:InChI=1S/C24H23N3O2/c1-16-7-6-10-18(11-16)12-21-19-13-20(23(28)14-22(19)26-25-21)24(29)27(2)15-17-8-4-3-5-9-17/h3-11,13-14,28H,12,15H2,1-2H3,(H,25,26)
定義日:2012-04-09
最終更新日:2012-06-22
識別子（ID）:N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide
FAM
FAM
表記:ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLEX
組成式:C23 H38 F N8 O17 P3
SMILES:O=C(N)C(F)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C23H38FN8O17P3/c1-23(2,17(35)21(37)28-6-4-13(33)27-5-3-11(24)19(26)36)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(34)22(47-12)32-10-31-14-18(25)29-9-30-20(14)32/h9-12,15-17,22,34-35H,3-8H2,1-2H3,(H2,26,36)(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)/t11-,12-,15-,16-,17+,22-/m1/s1
定義日:1999-07-08
最終更新日:2012-06-22
識別子（ID）:(3R)-4-[(3-{[(3R)-4-amino-3-fluoro-4-oxobutyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
HH6
HH6
表記:3-(4-hydroxyphenyl)-1H-indazol-6-ol
組成式:C13 H10 N2 O2
SMILES:n2c(c1ccc(O)cc1n2)c3ccc(O)cc3
InChi:InChI=1S/C13H10N2O2/c16-9-3-1-8(2-4-9)13-11-6-5-10(17)7-12(11)14-15-13/h1-7,16-17H,(H,14,15)
定義日:2012-04-04
最終更新日:2012-06-22
識別子（ID）:3-(4-hydroxyphenyl)-1H-indazol-6-ol
3TB
3TB
表記:N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide
組成式:C24 H38 N7 O7 P
SMILES:O=C(NC(C(=O)N)CCCNC(=[N@H])N)C2C(=C/C(NC(=O)C(N)Cc1ccccc1)COP(=O)(O)O)/CCC2
InChi:InChI=1S/C24H38N7O7P/c25-19(12-15-6-2-1-3-7-15)23(34)30-17(14-38-39(35,36)37)13-16-8-4-9-18(16)22(33)31-20(21(26)32)10-5-11-29-24(27)28/h1-3,6-7,13,17-20H,4-5,8-12,14,25H2,(H2,26,32)(H,30,34)(H,31,33)(H4,27,28,29)(H2,35,36,37)/b16-13+/t17-,18-,19+,20+/m1/s1
定義日:2011-08-23
最終更新日:2012-06-22
識別子（ID）:N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide
02I
02I
表記:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
組成式:C10 H12 N5 O6 P
SMILES:O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4
InChi:InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1
定義日:2011-07-27
最終更新日:2012-06-22
識別子（ID）:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
03M
03M
表記:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
組成式:C20 H14 Cl F2 N3 O2
SMILES:Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
InChi:InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-
定義日:2011-10-04
最終更新日:2012-06-22
識別子（ID）:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
AEK
AEK
表記:4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C18 H24 N6 O
SMILES:O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4
InChi:InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25)
定義日:2011-07-12
最終更新日:2012-06-22
識別子（ID）:4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZYL
ZYL
表記:1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
組成式:C19 H23 N O5
SMILES:O=C(O)C1=C(O)C=CN(C1=O)Cc2cc(OCCCCCC)ccc2
InChi:InChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(H,23,24)
定義日:2010-10-21
最終更新日:2012-06-15
識別子（ID）:1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
P05
P05
表記:D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide
組成式:C20 H24 N4 O2
SMILES:O=C(NCc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C20H24N4O2/c21-17(13-15-5-2-1-3-6-15)20(26)24-12-4-7-18(24)19(25)23-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,17-18H,4,7,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
定義日:2011-07-26
最終更新日:2012-06-15
識別子（ID）:D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide
R2Z
R2Z
表記:N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide
組成式:C16 H29 N6 O7 P
SMILES:O=C(NC(C(=O)N)CCCNC(=[N@H])N)C1C(=C/C(NC=O)COP(=O)(O)O)CCC1
InChi:InChI=1S/C16H29N6O7P/c17-14(24)13(5-2-6-20-16(18)19)22-15(25)12-4-1-3-10(12)7-11(21-9-23)8-29-30(26,27)28/h7,9,11-13H,1-6,8H2,(H2,17,24)(H,21,23)(H,22,25)(H4,18,19,20)(H2,26,27,28)/b10-7-/t11-,12-,13+/m1/s1
定義日:2011-08-23
最終更新日:2012-06-15
識別子（ID）:N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide
QEG
QEG
表記:N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine
組成式:C29 H32 N4 O6 S
SMILES:O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)N
InChi:InChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1
定義日:2011-09-30
最終更新日:2012-06-15
識別子（ID）:N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine
C6G
C6G
表記:6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
組成式:C12 H16 N5 O9 P
SMILES:O=C(O)COc3nc(nc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O)N
InChi:InChI=1S/C12H16N5O9P/c13-12-15-10-9(11(16-12)24-3-8(19)20)14-4-17(10)7-1-5(18)6(26-7)2-25-27(21,22)23/h4-7,18H,1-3H2,(H,19,20)(H2,13,15,16)(H2,21,22,23)/t5-,6+,7+/m0/s1
定義日:2012-04-28
最終更新日:2012-06-15
識別子（ID）:6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
B01
B01
表記:D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
組成式:C20 H23 Cl N4 O2
SMILES:O=C(NCc1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C20H23ClN4O2/c21-15-8-9-23-16(12-15)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
定義日:2011-06-22
最終更新日:2012-06-15
識別子（ID）:D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
B03
B03
表記:D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
組成式:C20 H24 N4 O2
SMILES:O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C20H24N4O2/c21-17(13-15-7-2-1-3-8-15)20(26)24-12-6-10-18(24)19(25)23-14-16-9-4-5-11-22-16/h1-5,7-9,11,17-18H,6,10,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
定義日:2011-06-22
最終更新日:2012-06-15
識別子（ID）:D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
P97
P97
表記:D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide
組成式:C20 H23 Cl N4 O2
SMILES:O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
定義日:2011-06-21
最終更新日:2012-06-15
識別子（ID）:D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide
RCE
RCE
表記:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione
組成式:C11 H15 N2 O9 P
SMILES:O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O
InChi:InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8+,9-,11+/m1/s1
定義日:2012-01-11
最終更新日:2012-06-15
識別子（ID）:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione
NNU
NNU
表記:1-(4-chloropyridin-3-yl)methanamine
組成式:C6 H7 Cl N2
SMILES:Clc1ccncc1CN
InChi:InChI=1S/C6H7ClN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H,3,8H2
定義日:2011-06-21
最終更新日:2012-06-15
識別子（ID）:1-(4-chloropyridin-3-yl)methanamine
NNW
NNW
表記:1-(pyridin-4-yl)methanamine
組成式:C6 H8 N2
SMILES:n1ccc(cc1)CN
InChi:InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
定義日:2011-07-26
最終更新日:2012-06-15
識別子（ID）:1-(pyridin-4-yl)methanamine
NNY
NNY
表記:1-(4-chloropyridin-2-yl)methanamine
組成式:C6 H7 Cl N2
SMILES:Clc1ccnc(c1)CN
InChi:InChI=1S/C6H7ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H,4,8H2
定義日:2011-06-22
最終更新日:2012-06-15
識別子（ID）:1-(4-chloropyridin-2-yl)methanamine
CSM
CSM
表記:1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
組成式:C12 H17 N2 O10 P
SMILES:O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2COC)C3O
InChi:InChI=1S/C12H17N2O10P/c1-21-4-6-12(5-22-25(18,19)20)9(16)8(23-6)10(24-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12-/m0/s1
定義日:2012-01-11
最終更新日:2012-06-15
識別子（ID）:1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione

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