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26M
26M
表記:N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine
組成式:C20 H23 N O7
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)COc3ccc(c2ccccc2)cc3
InChi:InChI=1S/C20H23NO7/c22-10-15-17(24)18(25)19(26)20(28-15)21-16(23)11-27-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,17-20,22,24-26H,10-11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1
定義日:2013-09-03
最終更新日:2014-07-18
公開日:2014-07-23
識別子（ID）:N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine
26Q
26Q
表記:N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
組成式:C21 H23 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C=Cc3ccc(c2ccccc2)cc3
InChi:InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1
定義日:2013-09-03
最終更新日:2014-07-18
公開日:2014-07-23
識別子（ID）:N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
26R
26R
表記:N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine
組成式:C19 H29 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C(C)Cc2ccc(cc2)C(C)C
InChi:InChI=1S/C19H29NO6/c1-10(2)13-6-4-12(5-7-13)8-11(3)18(25)20-19-17(24)16(23)15(22)14(9-21)26-19/h4-7,10-11,14-17,19,21-24H,8-9H2,1-3H3,(H,20,25)/t11-,14-,15-,16+,17-,19-/m1/s1
定義日:2013-09-03
最終更新日:2014-07-18
公開日:2014-07-23
識別子（ID）:N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine
26V
26V
表記:N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine
組成式:C20 H29 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)CCCc2ccc3c(c2)CCCC3
InChi:InChI=1S/C20H29NO6/c22-11-15-17(24)18(25)19(26)20(27-15)21-16(23)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h8-10,15,17-20,22,24-26H,1-7,11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1
定義日:2013-09-03
最終更新日:2014-07-18
公開日:2014-07-23
識別子（ID）:N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine
26W
26W
表記:N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
組成式:C18 H27 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)CC(c2ccc(cc2)CC)C
InChi:InChI=1S/C18H27NO6/c1-3-11-4-6-12(7-5-11)10(2)8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h4-7,10,13,15-18,20,22-24H,3,8-9H2,1-2H3,(H,19,21)/t10-,13-,15-,16+,17-,18-/m1/s1
定義日:2013-09-03
最終更新日:2014-07-18
公開日:2014-07-23
識別子（ID）:N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
26Y
26Y
表記:N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
組成式:C18 H25 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C=Cc2ccc(cc2)C(C)C
InChi:InChI=1S/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
定義日:2013-09-04
最終更新日:2014-07-18
公開日:2014-07-23
識別子（ID）:N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
XA2
XA2
表記:(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
組成式:C18 H28 B Cl2 N2 O5
SMILES:O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O
InChi:InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1
定義日:2014-04-16
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:{(5R)-5-amino-5-carboxy-5-[1-(3,4-dichlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
KK1
KK1
表記:6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
組成式:C19 H28 N4 O
SMILES:n2c(c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC
InChi:InChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)
定義日:2014-05-06
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
KK2
KK2
表記:4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
組成式:C15 H15 F3 N4 O
SMILES:FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
InChi:InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)
定義日:2014-05-05
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
KK3
KK3
表記:4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
組成式:C17 H19 F3 N4
SMILES:FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3CCC(CC3)C)N
InChi:InChI=1S/C17H19F3N4/c1-11-6-8-24(9-7-11)15-10-14(22-16(21)23-15)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,23)
定義日:2014-05-05
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
0NK
0NK
表記:6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
組成式:C16 H23 N3 O3
SMILES:n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC
InChi:InChI=1S/C16H23N3O3/c1-6-10(7-2)19-16-11-8-12(20-3)14(21-4)15(22-5)13(11)17-9-18-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)
定義日:2012-08-16
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
0NY
0NY
表記:7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
組成式:C17 H21 N5 O2
SMILES:O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3OC)C
InChi:InChI=1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1
定義日:2012-08-16
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
2WU
2WU
表記:6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C10 H10 N6 O
SMILES:O=C2c3cc1nc(NC)nc1cc3N=C(N)N2
InChi:InChI=1S/C10H10N6O/c1-12-10-14-6-2-4-5(3-7(6)15-10)13-9(11)16-8(4)17/h2-3H,1H3,(H2,12,14,15)(H3,11,13,16,17)
定義日:2014-03-21
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
31R
31R
表記:3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
組成式:C18 H14 O5
SMILES:O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
InChi:InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)
定義日:2014-05-22
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
31T
31T
表記:4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
組成式:C21 H16 N2 O5
SMILES:O=C1C(O)=CC(=NN1)CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4
InChi:InChI=1S/C21H16N2O5/c24-17-11-19-16(15(10-20(26)28-19)12-4-2-1-3-5-12)8-13(17)6-7-14-9-18(25)21(27)23-22-14/h1-5,8-11,24H,6-7H2,(H,22,25)(H,23,27)
定義日:2014-05-22
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
1RY
1RY
表記:[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C8 H13 F N3 O12 P3 S
SMILES:NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
InChi:InChI=1S/C8H13FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m0/s1
定義日:2013-05-14
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
1S0
1S0
表記:4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one
組成式:C9 H16 N3 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
定義日:2013-05-14
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one
35S
35S
表記:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
組成式:C31 H32 Cl2 N2 O3
SMILES:O=C(O)CC5(C(=O)N(C(c1nc(ccc1)C2CC2)CC)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
InChi:InChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24-,27+,29-,31-/m1/s1
定義日:2014-06-20
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
36U
36U
表記:(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
組成式:C18 H13 Cl3 O2 S
SMILES:Clc3ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O
InChi:InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1
定義日:2014-06-26
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
36V
36V
表記:trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
組成式:C18 H15 N O4 S
SMILES:[O-][N+](=O)c3c(SC2C(=O)CC(c1ccccc1)CC2=O)cccc3
InChi:InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,18H,10-11H2/t13-,18-
定義日:2014-06-26
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
37H
37H
表記:(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine
組成式:C17 H27 N9 O5
SMILES:O=C(O)C(N)CCC(CNC(=[N@H])N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C17H27N9O5/c18-8(16(29)30)2-1-7(4-22-17(20)21)3-9-11(27)12(28)15(31-9)26-6-25-10-13(19)23-5-24-14(10)26/h5-9,11-12,15,27-28H,1-4,18H2,(H,29,30)(H2,19,23,24)(H4,20,21,22)/t7-,8-,9+,11+,12+,15+/m0/s1
定義日:2014-06-30
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine
CQD
CQD
表記:6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
組成式:C15 H16 Cl N3 O3
SMILES:ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2
InChi:InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
定義日:2012-08-28
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
FEH
FEH
表記:(1R)-1-phenylethane-1,2-diol
組成式:C8 H10 O2
SMILES:OC(c1ccccc1)CO
InChi:InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1
定義日:2013-11-27
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:(1R)-1-phenylethane-1,2-diol
2F2
2F2
表記:dimethyl ether
組成式:C2 H6 O
SMILES:methoxymethane
InChi:InChI=1S/C2H6O/c1-3-2/h1-2H3
定義日:2013-10-04
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:dimethyl ether
20Q
20Q
表記:(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2H-indol-2-one
組成式:C22 H22 Cl2 N2 O2
SMILES:O=C(N4CCCC(C2(c1ccc(Cl)cc1NC2=O)Cc3cccc(Cl)c3)C4)C
InChi:InChI=1S/C22H22Cl2N2O2/c1-14(27)26-9-3-5-16(13-26)22(12-15-4-2-6-17(23)10-15)19-8-7-18(24)11-20(19)25-21(22)28/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,28)/t16-,22-/m0/s1
定義日:2013-08-13
最終更新日:2014-07-11
公開日:2014-07-16
識別子（ID）:(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2H-indol-2-one

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