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QJ8
QJ8
表記:6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
組成式:C19 H27 N5 O2
SMILES:n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
InChi:InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1
定義日:2013-08-08
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
HRC
HRC
表記:N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
組成式:C14 H15 N O3 S
SMILES:O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccccc2
InChi:InChI=1S/C14H15NO3S/c1-10-8-12(16)9-11(2)14(10)15-19(17,18)13-6-4-3-5-7-13/h3-9,15-16H,1-2H3
定義日:2013-04-09
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
JAF
JAF
表記:N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
組成式:C15 H17 N O4 S
SMILES:O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccc(OC)cc2
InChi:InChI=1S/C15H17NO4S/c1-10-8-12(17)9-11(2)15(10)16-21(18,19)14-6-4-13(20-3)5-7-14/h4-9,16-17H,1-3H3
定義日:2013-03-21
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
2CW
2CW
表記:4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
組成式:C22 H19 N3 O4
SMILES:O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C
InChi:InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1
定義日:2013-09-20
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
2F4
2F4
表記:2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
組成式:C24 H18 F2 N6 O
SMILES:Fc4ccc5nc(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4F
InChi:InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)
定義日:2013-10-07
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
2F5
2F5
表記:1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
組成式:C22 H19 N5 O3
SMILES:O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5
InChi:InChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26)
定義日:2013-10-07
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
3HY
3HY
表記:3-(hydroxymethyl)phenol
組成式:C7 H8 O2
SMILES:OCc1cc(O)ccc1
InChi:InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
定義日:2013-10-03
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:3-(hydroxymethyl)phenol
3SS
3SS
表記:3-disulfanylpropanoic acid
組成式:C3 H6 O2 S2
SMILES:O=C(O)CCSS
InChi:InChI=1S/C3H6O2S2/c4-3(5)1-2-7-6/h6H,1-2H2,(H,4,5)
定義日:2013-06-12
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:3-disulfanylpropanoic acid
Q4I
Q4I
表記:8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
組成式:C68 H64 N12 O16 S
SMILES:O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10
InChi:InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90)
定義日:2013-10-11
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
HUP
HUP
表記:Huperzine A
組成式:C15 H18 N2 O
SMILES:O=C1C=CC2=C(N1)CC3C=C(CC2(N)/C3=C/C)C
InChi:InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
定義日:1999-07-08
最終更新日:2013-10-16
識別子（ID）:(5R,9R,11E)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one
1DT
1DT
表記:N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
組成式:C18 H18 N4 O2
SMILES:O=C(c3c2nc(Oc1ccccc1)cnc2nc3)NC(C)C4CC4
InChi:InChI=1S/C18H18N4O2/c1-11(12-7-8-12)21-18(23)14-9-19-17-16(14)22-15(10-20-17)24-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,23)/t11-/m0/s1
定義日:2012-12-13
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
0VC
0VC
表記:3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine
組成式:C15 H22 N2 O2
SMILES:n2cc(OCC1NCC1)cc(c2)C3CC3CCOC
InChi:InChI=1S/C15H22N2O2/c1-18-5-3-11-7-15(11)12-6-14(9-16-8-12)19-10-13-2-4-17-13/h6,8-9,11,13,15,17H,2-5,7,10H2,1H3/t11-,13-,15-/m0/s1
定義日:2012-07-06
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine
15O
15O
表記:1-chloronaphthalene
組成式:C10 H7 Cl
SMILES:Clc2cccc1ccccc12
InChi:InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
定義日:2012-10-15
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:1-chloronaphthalene
KVI
KVI
表記:(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
組成式:C36 H66 N10 O9
SMILES:O=C(NC(C(=O)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])N)CCC(=O)N)CCCC)CCCC)C(C)CC)C(NC(=O)C)C(O)C
InChi:InChI=1S/C36H66N10O9/c1-7-10-13-23(32(52)45-26(16-17-28(37)50)33(53)44-25(31(38)51)15-12-18-41-36(39)40)19-27(49)24(14-11-8-2)43-34(54)29(20(4)9-3)46-35(55)30(21(5)47)42-22(6)48/h20-21,23-26,29-30,47H,7-19H2,1-6H3,(H2,37,50)(H2,38,51)(H,42,48)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H4,39,40,41)/t20-,21+,23+,24-,25-,26-,29-,30-/m0/s1
定義日:2013-10-08
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name)
1XL
1XL
表記:1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol
組成式:C12 H16 N4 O7
SMILES:O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO
InChi:InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1
定義日:2013-07-29
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol
28F
28F
表記:1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
組成式:C18 H20 N6 O3 S
SMILES:O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
InChi:InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1
定義日:2013-09-10
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
28G
28G
表記:1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
組成式:C21 H24 N6 O3 S
SMILES:O=C(NCC=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
InChi:InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)
定義日:2013-09-10
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
29J
29J
表記:4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
組成式:C16 H25 N O2
SMILES:OC2(C(c1ccc(O)cc1)CN(C)C)CCCCC2
InChi:InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1
定義日:2013-09-11
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
29Q
29Q
表記:(5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
組成式:C16 H13 Cl N2 O
SMILES:Clc1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34
InChi:InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1
定義日:2013-09-12
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:(5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
2CX
2CX
表記:N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide
組成式:C21 H22 N2 O4 S
SMILES:O=S(=O)(N(Cc1occc1)CC(O)Cn4c2ccccc2c3ccccc34)C
InChi:InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m1/s1
定義日:2013-09-20
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide
0YP
0YP
表記:N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
組成式:C22 H22 Br N3 O5
SMILES:O=C(C(=C(Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3
InChi:InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)
定義日:2012-09-14
最終更新日:2013-10-08
公開日:2013-07-24
識別子（ID）:N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
2FK
2FK
表記:SUPEROXO ION
組成式:O2
SMILES:O=[O-]
InChi:InChI=1S/O2/c1-2/q-1
定義日:2013-10-08
最終更新日:2013-10-08
識別子（ID）:SUPEROXO ION
W07
W07
表記:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
組成式:C24 H34 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO
InChi:InChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1
定義日:2013-05-23
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
TLE
TLE
表記:(5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
組成式:C12 H16 O2 S
SMILES:O=C1SC(/C=C(/C=C)C)(C(O)=C1CC)C
InChi:InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m1/s1
定義日:2013-09-19
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
W12
W12
表記:(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
組成式:C28 H42 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO
InChi:InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1
定義日:2012-11-08
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol

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