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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
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
7EB
7EB
表記:4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
組成式:C28 H28 Br N O6 S
SMILES:c1(O)ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)OCCN(C)C)O4)S(Oc5ccc(Br)cc5)(=O)=O
InChi:InChI=1S/C28H28BrNO6S/c1-30(2)15-16-34-22-11-5-19(6-12-22)27-26(18-3-9-21(31)10-4-18)24-17-25(28(27)35-24)37(32,33)36-23-13-7-20(29)8-14-23/h3-14,24-25,28,31H,15-17H2,1-2H3/t24-,25+,28+/m0/s1
定義日:2016-10-14
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
7EC
7EC
表記:4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
組成式:C31 H32 Br N O6 S
SMILES:c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5C(CC4O5)S(=O)(Oc6ccc(cc6)Br)=O
InChi:InChI=1S/C31H32BrNO6S/c32-23-8-14-26(15-9-23)39-40(35,36)28-20-27-29(21-4-10-24(34)11-5-21)30(31(28)38-27)22-6-12-25(13-7-22)37-19-18-33-16-2-1-3-17-33/h4-15,27-28,31,34H,1-3,16-20H2/t27-,28+,31+/m0/s1
定義日:2016-10-14
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
H32
H32
表記:2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
組成式:C15 H10 F N O4
SMILES:OC(=O)c1cccc2CN(C(=O)c12)c3ccc(O)c(F)c3
InChi:InChI=1S/C15H10FNO4/c16-11-6-9(4-5-12(11)18)17-7-8-2-1-3-10(15(20)21)13(8)14(17)19/h1-6,18H,7H2,(H,20,21)
定義日:2016-07-29
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
QBY
QBY
表記:6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)
組成式:C23 H24 N2 O3 S
SMILES:CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4
InChi:InChI=1S/C23H24N2O3S/c1-2-29-22-19-14-18(28-16-17-6-4-3-5-7-17)8-9-21(19)24-15-20(22)23(26)25-10-12-27-13-11-25/h3-9,14-15H,2,10-13,16H2,1H3
定義日:2016-04-06
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:(4-ethylsulfanyl-6-phenylmethoxy-quinolin-3-yl)-morpholin-4-yl-methanone
QJS
QJS
表記:5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid
組成式:C19 H15 F N2 O3
SMILES:OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[CH]3C[CH]3c4ccccc4
InChi:InChI=1S/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)/t12-,13+/m1/s1
定義日:2017-01-06
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid
R8C
R8C
表記:2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide
組成式:C24 H19 F4 N3 O2
SMILES:CC(C(Oc1cc2c(cc1)n(nc2)c3ccc(F)cc3)c4ccccc4)NC(=O)C(F)(F)F
InChi:InChI=1S/C24H19F4N3O2/c1-15(30-23(32)24(26,27)28)22(16-5-3-2-4-6-16)33-20-11-12-21-17(13-20)14-29-31(21)19-9-7-18(25)8-10-19/h2-15,22H,1H3,(H,30,32)/t15-,22-/m0/s1
定義日:2016-06-09
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide
9ZQ
9ZQ
表記:Ru(phen)2(dppz-11,12-Me2)
組成式:C44 H30 N8 Ru
SMILES:Cc1cc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C
InChi:InChI=1S/C20H14N4.2C12H8N2.Ru/c1-11-9-15-16(10-12(11)2)24-20-14-6-4-8-22-18(14)17-13(19(20)23-15)5-3-7-21-17
定義日:2016-07-05
最終更新日:2017-02-10
公開日:2017-02-15
67K
67K
表記:4-hydroxy[2,2'-bipyridine]-6-carbaldehyde
組成式:C11 H8 N2 O2
SMILES:c2c(c1nc(C=O)cc(c1)O)nccc2
InChi:InChI=1S/C11H8N2O2/c14-7-8-5-9(15)6-11(13-8)10-3-1-2-4-12-10/h1-7H,(H,13,15)
定義日:2016-02-11
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:4-hydroxy[2,2'-bipyridine]-6-carbaldehyde
67L
67L
表記:6-(hydroxymethyl)[2,2'-bipyridin]-4-ol
組成式:C11 H10 N2 O2
SMILES:c1cccnc1c2cc(O)cc(n2)CO
InChi:InChI=1S/C11H10N2O2/c14-7-8-5-9(15)6-11(13-8)10-3-1-2-4-12-10/h1-6,14H,7H2,(H,13,15)
定義日:2016-02-11
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:6-(hydroxymethyl)[2,2'-bipyridin]-4-ol
6TJ
6TJ
表記:3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid
組成式:C15 H11 N O3
SMILES:OC(=O)c1cccc2CN(C(=O)c12)c3ccccc3
InChi:InChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19)
定義日:2016-06-21
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid
6TU
6TU
表記:(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
組成式:C19 H17 N O4
SMILES:COc1cccc(c1)N2[CH](CC=C)c3cccc(C(O)=O)c3C2=O
InChi:InChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1
定義日:2016-06-22
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
6UW
6UW
表記:2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
組成式:C16 H11 Cl F N O3
SMILES:OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
InChi:InChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)
定義日:2016-06-29
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
6WL
6WL
表記:4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
組成式:C15 H11 F3 N2 O2
SMILES:Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
InChi:InChI=1S/C15H11F3N2O2/c1-20-14-10(3-2-4-11(14)15(16,17)18)13(19-20)9-6-5-8(21)7-12(9)22/h2-7,21-22H,1H3
定義日:2016-07-11
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
6WS
6WS
表記:1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene
組成式:C14 H8 Cl4
SMILES:Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2
InChi:InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
定義日:2016-07-11
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene
6WT
6WT
表記:1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
組成式:C14 H9 Cl5
SMILES:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
InChi:InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
定義日:2016-07-11
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
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
U53
U53
表記:ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
組成式:C16 H16 N2 O3 S
SMILES:CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
InChi:InChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
定義日:2016-04-06
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate

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