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71A
71A
表記:pyridin-3-ol
組成式:C5 H5 N O
SMILES:c1cncc(c1)O
InChi:InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
定義日:2016-08-09
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:pyridin-3-ol
71B
71B
表記:3-fluoro-4-methoxyaniline
組成式:C7 H8 F N O
SMILES:COc1ccc(cc1F)N
InChi:InChI=1S/C7H8FNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
定義日:2016-08-09
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:3-fluoro-4-methoxyaniline
71F
71F
表記:2-methoxybenzoic acid
組成式:C8 H8 O3
SMILES:COc1c(C(O)=O)cccc1
InChi:InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2016-08-10
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2-methoxybenzoic acid
71G
71G
表記:3-aminobenzonitrile
組成式:C7 H6 N2
SMILES:c1(cc(N)ccc1)C#N
InChi:InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
定義日:2016-08-10
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:3-aminobenzonitrile
71J
71J
表記:trans-cyclohexane-1,4-diol
組成式:C6 H12 O2
SMILES:OC1CCC(O)CC1
InChi:InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6-
定義日:2016-08-10
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:trans-cyclohexane-1,4-diol
71K
71K
表記:2-methylbenzene-1,3-diamine
組成式:C7 H10 N2
SMILES:c1ccc(c(c1N)C)N
InChi:InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
定義日:2016-08-10
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2-methylbenzene-1,3-diamine
71L
71L
表記:4,6-dimethylpyridin-2-amine
組成式:C7 H10 N2
SMILES:c1(N)cc(cc(n1)C)C
InChi:InChI=1S/C7H10N2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3,(H2,8,9)
定義日:2016-08-10
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:4,6-dimethylpyridin-2-amine
71M
71M
表記:6-methylpyridin-2-amine
組成式:C6 H8 N2
SMILES:c1c(C)nc(cc1)N
InChi:InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)
定義日:2016-08-10
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:6-methylpyridin-2-amine
71N
71N
表記:2-(trifluoromethyl)-1H-benzimidazol-5-amine
組成式:C8 H6 F3 N3
SMILES:FC(F)(F)c2nc1c(cc(cc1)N)n2
InChi:InChI=1S/C8H6F3N3/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7/h1-3H,12H2,(H,13,14)
定義日:2016-08-10
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2-(trifluoromethyl)-1H-benzimidazol-5-amine
7WO
7WO
表記:2-hydroxynaphthalene-1-carbaldehyde
組成式:C11 H8 O2
SMILES:c2ccc1c(C=O)c(ccc1c2)O
InChi:InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
定義日:2016-12-09
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2-hydroxynaphthalene-1-carbaldehyde
6H3
6H3
表記:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
組成式:C24 H28 Cl N7 O
SMILES:c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl
InChi:InChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30)
定義日:2016-04-08
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
6H4
6H4
表記:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
組成式:C24 H25 Cl N6 O2
SMILES:c2c(ccc(N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(C=C)=O)n4
InChi:InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
定義日:2016-04-08
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
B06
B06
表記:3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid
組成式:C16 H10 F3 N O3
SMILES:OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F
InChi:InChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23)
定義日:2016-06-20
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid
W0T
W0T
表記:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
組成式:C18 H11 F13 N2 O3
SMILES:OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C18H11F13N2O3/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)12(36)33-10(11(34)35)5-7-6-32-9-4-2-1-3-8(7)9/h1-4,6,10,32H,5H2,(H,33,36)(H,34,35)/t10-/m0/s1
定義日:2016-02-18
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
W10
W10
表記:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid
組成式:C21 H11 F19 N2 O3
SMILES:OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C21H11F19N2O3/c22-13(23,12(45)42-10(11(43)44)5-7-6-41-9-4-2-1-3-8(7)9)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h1-4,6,10,41H,5H2,(H,42,45)(H,43,44)/t10-/m0/s1
定義日:2016-02-18
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid
W1Z
W1Z
表記:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid
組成式:C23 H11 F23 N2 O3
SMILES:OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C23H11F23N2O3/c24-13(25,12(51)48-10(11(49)50)5-7-6-47-9-4-2-1-3-8(7)9)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)22(42,43)23(44,45)46/h1-4,6,10,47H,5H2,(H,48,51)(H,49,50)/t10-/m0/s1
定義日:2016-02-17
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid
N48
N48
表記:4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
組成式:C19 H17 N3 O4 S
SMILES:O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC
InChi:InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3
定義日:2016-08-30
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
W06
W06
表記:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid
組成式:C17 H11 F11 N2 O3
SMILES:OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C17H11F11N2O3/c18-13(19,14(20,21)15(22,23)16(24,25)17(26,27)28)12(33)30-10(11(31)32)5-7-6-29-9-4-2-1-3-8(7)9/h1-4,6,10,29H,5H2,(H,30,33)(H,31,32)/t10-/m0/s1
定義日:2016-02-17
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid
LSI
LSI
表記:ruthenocenyl-7-aminodesacetoxycephalosporanic acid
組成式:C22 H22 N2 O5 Ru S
SMILES:O=C1C(C2SCC(C)=C(C(=O)O)N12)NC(=O)CCC(=O)C%10%13[Ru]84569%12%11(C7C3C4C5C67)C(C9%10)C%11C%12%13
InChi:InChI=1S/C17H17N2O5S.C5H5.Ru/c1-9-8-25-16-13(15(22)19(16)14(9)17(23)24)18-12(21)7-6-11(20)10-4-2-3-5-10
定義日:2017-01-19
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:[(1,2,3,4,5-eta)-1-{4-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-4-oxobutanoyl}cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
7ZS
7ZS
表記:3-methanoyl-2-oxidanyl-benzoic acid
組成式:C8 H6 O4
SMILES:OC(=O)c1cccc(C=O)c1O
InChi:InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)
定義日:2016-12-13
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:3-methanoyl-2-oxidanyl-benzoic acid
82V
82V
表記:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
組成式:C19 H17 N O5 S
SMILES:C1COCCN1C2=CC(c3c(O2)c(cs3)c5ccc4OCCOc4c5)=O
InChi:InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
定義日:2016-12-20
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
82Y
82Y
表記:N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
組成式:C18 H16 N2 O5 S
SMILES:c1cc(ccc1C(NO)=O)c2c3c(sc2)C(C=C(O3)N4CCOCC4)=O
InChi:InChI=1S/C18H16N2O5S/c21-14-9-15(20-5-7-24-8-6-20)25-16-13(10-26-17(14)16)11-1-3-12(4-2-11)18(22)19-23/h1-4,9-10,23H,5-8H2,(H,19,22)
定義日:2016-12-20
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
837
837
表記:ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
組成式:C20 H19 N O5 S
SMILES:c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
InChi:InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3
定義日:2016-12-20
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
85S
85S
表記:1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
組成式:C26 H30 N8 O2
SMILES:c14c(ncnn1c(c2cc(ccc2)N3CCN(C(=O)C)CC3)cc4c6n(C5CCOCC5)ncc6)N
InChi:InChI=1S/C26H30N8O2/c1-18(35)31-9-11-32(12-10-31)21-4-2-3-19(15-21)24-16-22(25-26(27)28-17-30-34(24)25)23-5-8-29-33(23)20-6-13-36-14-7-20/h2-5,8,15-17,20H,6-7,9-14H2,1H3,(H2,27,28,30)
定義日:2017-01-05
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
8CY
8CY
表記:ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form
組成式:C22 H15 N2 O6 Ru S
SMILES:C%12SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4C3C12)C%10%11)=O)NC(=C%12C)C(=O)O
InChi:InChI=1S/C17H19N2O6S.C5H5.Ru/c1-9-8-26-15(19-13(9)16(22)23)14(17(24)25)18-12(21)7-6-11(20)10-4-2-3-5-10
定義日:2017-01-19
最終更新日:2017-02-03
公開日:2017-02-08
識別子（ID）:[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium

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