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FI0
FI0
表記:(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
組成式:C15 H26 N2 O
SMILES:OC(C(N)Cc1ccccc1)CNCC(C)CC
InChi:InChI=1S/C15H26N2O/c1-3-12(2)10-17-11-15(18)14(16)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,3,9-11,16H2,1-2H3/t12-,14-,15+/m0/s1
定義日:2011-06-06
最終更新日:2012-06-01
識別子（ID）:(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
GNL
GNL
表記:(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
組成式:C8 H13 N O4 S
SMILES:N1=C(SC2OC(C(O)C(O)C12)CO)C
InChi:InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
定義日:2011-08-11
最終更新日:2012-06-01
識別子（ID）:(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
AF8
AF8
表記:3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
組成式:C28 H31 N3 O6 S2
SMILES:O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4
InChi:InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
定義日:2011-06-06
最終更新日:2012-06-01
識別子（ID）:3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
M4C
M4C
表記:N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
組成式:C11 H18 N3 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(NC)C=C1)C(OC)C2O
InChi:InChI=1S/C11H18N3O8P/c1-12-7-3-4-14(11(16)13-7)10-9(20-2)8(15)6(22-10)5-21-23(17,18)19/h3-4,6,8-10,15H,5H2,1-2H3,(H,12,13,16)(H2,17,18,19)/t6-,8-,9-,10-/m1/s1
定義日:2011-01-18
最終更新日:2012-05-30
識別子（ID）:N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
2AB
2AB
表記:4-(2-AMINOETHYL)BENZENESULFONIC ACID
組成式:C8 H11 N O2 S
SMILES:O=S(O)c1ccc(cc1)CCN
InChi:InChI=1S/C8H11NO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-4H,5-6,9H2,(H,10,11)
定義日:1999-07-08
最終更新日:2012-05-30
識別子（ID）:4-(2-aminoethyl)benzenesulfinic acid
XTF
XTF
表記:[(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
組成式:C12 H16 F N2 O7 P
SMILES:O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)C(F)C2O
InChi:InChI=1S/C12H16FN2O7P/c1-6-4-15(12(18)14-11(6)17)8-3-2-7(10(16)9(8)13)5-22-23(19,20)21/h2-4,7-10,16H,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9+,10-/m1/s1
定義日:2012-05-16
最終更新日:2012-05-25
識別子（ID）:[(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
RKT
RKT
表記:pyrazino[2,3-f]quinoxaline
組成式:C10 H6 N4
SMILES:n1c3c(ncc1)ccc2nccnc23
InChi:InChI=1S/C10H6N4/c1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9/h1-6H
定義日:2011-06-09
最終更新日:2012-05-25
識別子（ID）:pyrazino[2,3-f]quinoxaline
0JJ
0JJ
表記:7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
組成式:C19 H16 N8 O S
SMILES:n4n1c(nnc1CNc2c3ncc(OC)cc3ncc2)ccc4c5snc(c5)C
InChi:InChI=1S/C19H16N8OS/c1-11-7-16(29-26-11)13-3-4-17-23-24-18(27(17)25-13)10-21-14-5-6-20-15-8-12(28-2)9-22-19(14)15/h3-9H,10H2,1-2H3,(H,20,21)
定義日:2012-01-23
最終更新日:2012-05-25
識別子（ID）:7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
0JK
0JK
表記:5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
組成式:C21 H17 N5 O
SMILES:O=C4c1c(nnn1Cc3cc2cccnc2cc3)CCN4c5ccccc5
InChi:InChI=1S/C21H17N5O/c27-21-20-19(10-12-25(21)17-6-2-1-3-7-17)23-24-26(20)14-15-8-9-18-16(13-15)5-4-11-22-18/h1-9,11,13H,10,12,14H2
定義日:2012-01-23
最終更新日:2012-05-25
識別子（ID）:5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
0JL
0JL
表記:3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
組成式:C23 H22 N6 O3 S
SMILES:O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C
InChi:InChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
定義日:2012-01-23
最終更新日:2012-05-25
識別子（ID）:3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
RB0
RB0
表記:D-ribitol
組成式:C5 H12 O5
SMILES:OC(CO)C(O)C(O)CO
InChi:InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
定義日:2012-05-17
最終更新日:2012-05-25
識別子（ID）:D-ribitol
0MT
0MT
表記:4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
組成式:C24 H16 N4 O5
SMILES:OC(=O)c1ccc(cc1)N2[CH](c3ccc(cc3)[N+]([O-])=O)c4c([nH]nc4c5ccccc5)C2=O
InChi:InChI=1S/C24H16N4O5/c29-23-21-19(20(25-26-21)14-4-2-1-3-5-14)22(15-6-12-18(13-7-15)28(32)33)27(23)17-10-8-16(9-11-17)24(30)31/h1-13,22H,(H,25,26)(H,30,31)/t22-/m1/s1
定義日:2012-03-05
最終更新日:2012-05-25
識別子（ID）:4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
0MV
0MV
表記:(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
組成式:C18 H15 N3 O2
SMILES:O=C2c1c(cccc1)NC(=O)C(N2)Cc4c3ccccc3nc4
InChi:InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m0/s1
定義日:2012-03-07
最終更新日:2012-05-25
識別子（ID）:(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
0NH
0NH
表記:1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
組成式:C15 H19 N5 O2 S
SMILES:O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C
InChi:InChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)
定義日:2012-03-16
最終更新日:2012-05-25
識別子（ID）:1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
0NL
0NL
表記:tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
組成式:C18 H23 N5 O2
SMILES:O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)C4
InChi:InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1
定義日:2012-03-19
最終更新日:2012-05-25
識別子（ID）:tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
0NT
0NT
表記:[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
組成式:C21 H28 N6 O
SMILES:O=C(N4CCC(n1c2c3ccnc3ncc2nc1)CC4)C5N(C(C)C)CCC5
InChi:InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1
定義日:2012-03-27
最終更新日:2012-05-25
識別子（ID）:[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
0NU
0NU
表記:3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile
組成式:C16 H16 N6 O
SMILES:O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N
InChi:InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1
定義日:2012-03-27
最終更新日:2012-05-25
識別子（ID）:3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile
0NV
0NV
表記:1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
組成式:C20 H21 N5
SMILES:n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)c4)ccn5
InChi:InChI=1S/C20H21N5/c1-2-4-15(5-3-1)13-24-10-7-16(8-11-24)25-14-23-18-12-22-20-17(19(18)25)6-9-21-20/h1-6,9,12,14,16H,7-8,10-11,13H2,(H,21,22)
定義日:2012-03-27
最終更新日:2012-05-25
識別子（ID）:1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
0S5
0S5
表記:N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
組成式:C22 H29 N3 O5
SMILES:O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)CN(O)C=O)CCC3
InChi:InChI=1S/C22H29N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h1-3,9-10,15-16,18-19,30H,4-8,11-14H2,(H,23,27,28)/t18-,19+/m1/s1
定義日:2012-05-16
最終更新日:2012-05-25
識別子（ID）:N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
A99
A99
表記:5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine
組成式:C18 H23 N6 O15 P3
SMILES:[O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O)C
InChi:InChI=1S/C18H23N6O15P3/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21)/t9-,12+,14+,15+,18+/m0/s1
定義日:2011-05-19
最終更新日:2012-05-25
識別子（ID）:5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine
YS5
YS5
表記:(1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
組成式:C32 H54 O3
SMILES:OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3
InChi:InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26+,27-,28+,29-,30-,31-/m1/s1
定義日:2012-04-23
最終更新日:2012-05-18
識別子（ID）:(1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
YSD
YSD
表記:(1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
組成式:C28 H46 O3
SMILES:OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)CCC(O)(CC)CC)CCC12)C3
InChi:InChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b22-11+/t19-,23-,24+,25-,26-,27-/m1/s1
定義日:2012-04-23
最終更新日:2012-05-18
識別子（ID）:(1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
WHF
WHF
表記:3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE
組成式:C9 H9 N3 O S2
SMILES:O=C(c1sccc1)CCc2nnc(s2)N
InChi:InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12)
定義日:2011-05-06
最終更新日:2012-05-18
識別子（ID）:3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one
W16
W16
表記:5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE
組成式:C4 H6 Cl N3 S
SMILES:ClCCc1nnc(s1)N
InChi:InChI=1S/C4H6ClN3S/c5-2-1-3-7-8-4(6)9-3/h1-2H2,(H2,6,8)
定義日:2011-05-03
最終更新日:2012-05-18
識別子（ID）:5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine
ZIR
ZIR
表記:N-(3-methylbut-2-en-1-yl)adenosine
組成式:C15 H21 N5 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NCC=C(/C)C
InChi:InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
定義日:2011-05-23
最終更新日:2012-05-18
識別子（ID）:N-(3-methylbut-2-en-1-yl)adenosine

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