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GXN
GXN
表記:[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
組成式:C19 H23 Br N2 O6 S
SMILES:COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3
InChi:InChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)
定義日:2018-10-17
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
GZK
GZK
表記:1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
組成式:C16 H14 Cl2 N4 O3 S
SMILES:Clc1ccc(CN2C=Nc3n(ncc3C2=O)[CH]4CC[S](=O)(=O)C4)cc1Cl
InChi:InChI=1S/C16H14Cl2N4O3S/c17-13-2-1-10(5-14(13)18)7-21-9-19-15-12(16(21)23)6-20-22(15)11-3-4-26(24,25)8-11/h1-2,5-6,9,11H,3-4,7-8H2/t11-/m1/s1
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
GZN
GZN
表記:2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
組成式:C21 H16 Cl2 N4 O2
SMILES:Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4ccccc24)cn1
InChi:InChI=1S/C21H16Cl2N4O2/c1-26-11-14(9-24-26)25-20(28)17-12-27(10-13-6-7-18(22)19(23)8-13)21(29)16-5-3-2-4-15(16)17/h2-9,11-12H,10H2,1H3,(H,25,28)
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
GZQ
GZQ
表記:~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide
組成式:C9 H9 Cl2 N O
SMILES:CN(C(C)=O)c1ccc(Cl)cc1Cl
InChi:InChI=1S/C9H9Cl2NO/c1-6(13)12(2)9-4-3-7(10)5-8(9)11/h3-5H,1-2H3
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide
GZW
GZW
表記:2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-6-piperidin-4-yl-2,7-naphthyridine-4-carboxamide
組成式:C25 H24 Cl2 N6 O2
SMILES:Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cnc(cc24)C5CCNCC5)cn1
InChi:InChI=1S/C25H24Cl2N6O2/c1-32-13-17(10-30-32)31-24(34)20-14-33(12-15-2-3-21(26)22(27)8-15)25(35)19-11-29-23(9-18(19)20)16-4-6-28-7-5-16/h2-3,8-11,13-14,16,28H,4-7,12H2,1H3,(H,31,34)
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-6-piperidin-4-yl-2,7-naphthyridine-4-carboxamide
H08
H08
表記:2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
組成式:C21 H17 Cl N4 O2
SMILES:Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1
InChi:InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-6-8-15(22)9-7-14)21(28)18-5-3-2-4-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
H0B
H0B
表記:6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide
組成式:C20 H15 Cl2 N5 O2
SMILES:Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cccnc24)cn1
InChi:InChI=1S/C20H15Cl2N5O2/c1-26-10-13(8-24-26)25-19(28)15-11-27(9-12-4-5-16(21)17(22)7-12)20(29)14-3-2-6-23-18(14)15/h2-8,10-11H,9H2,1H3,(H,25,28)
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide
H0H
H0H
表記:~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide
組成式:C21 H18 N4 O2
SMILES:Cn1cc(NC(=O)C2=CN(Cc3ccccc3)C(=O)c4ccccc24)cn1
InChi:InChI=1S/C21H18N4O2/c1-24-13-16(11-22-24)23-20(26)19-14-25(12-15-7-3-2-4-8-15)21(27)18-10-6-5-9-17(18)19/h2-11,13-14H,12H2,1H3,(H,23,26)
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide
H0N
H0N
表記:5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide
組成式:C24 H22 Cl2 N6 O2
SMILES:Clc1ccc(CN2C=C(C(=O)Nc3ccncc3)c4n(ncc4C2=O)C5CCNCC5)cc1Cl
InChi:InChI=1S/C24H22Cl2N6O2/c25-20-2-1-15(11-21(20)26)13-31-14-19(23(33)30-16-3-7-27-8-4-16)22-18(24(31)34)12-29-32(22)17-5-9-28-10-6-17/h1-4,7-8,11-12,14,17,28H,5-6,9-10,13H2,(H,27,30,33)
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide
H0Q
H0Q
表記:2-[(3-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
組成式:C21 H17 Cl N4 O2
SMILES:Cn1cc(NC(=O)C2=CN(Cc3cccc(Cl)c3)C(=O)c4ccccc24)cn1
InChi:InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-5-4-6-15(22)9-14)21(28)18-8-3-2-7-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)
定義日:2018-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[(3-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
JSP
JSP
表記:(1R)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
組成式:C10 H16 N3 O7 P
SMILES:C1(=CN(C(=O)N=C1N)C)C2CC(C(COP(=O)(O)O)O2)O
InChi:InChI=1S/C10H16N3O7P/c1-13-3-5(9(11)12-10(13)15)7-2-6(14)8(20-7)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
定義日:2018-09-20
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(1R)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
HVH
HVH
表記:~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
組成式:C25 H34 N6 O
SMILES:CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1
InChi:InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)
定義日:2018-12-20
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
9FO
9FO
表記:3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol
組成式:C40 H82 O21
SMILES:OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C40H82O21/c41-1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-37-39-61-40-38-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-42/h41-42H,1-40H2
定義日:2018-04-09
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol
9M6
9M6
表記:2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C27 H29 N O3 S
SMILES:OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
InChi:InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m0/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9MC
9MC
表記:2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C27 H29 N O3 S
SMILES:OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
InChi:InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9ML
9ML
表記:2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C27 H31 N O3 S
SMILES:CCCCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
InChi:InChI=1S/C27H31NO3S/c1-2-3-4-7-21-9-10-22(20-11-13-23(14-12-20)32(30,31)17-16-29)18-24(21)25-19-26(25)27-8-5-6-15-28-27/h5-6,8-15,18,25-26,29H,2-4,7,16-17,19H2,1H3/t25-,26-/m1/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9N0
9N0
表記:2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C26 H29 N O3 S
SMILES:CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4
InChi:InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9N3
9N3
表記:2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
組成式:C25 H29 N O3 S
SMILES:CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO
InChi:InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
8ZU
8ZU
表記:4-propylbenzoic acid
組成式:C10 H12 O2
SMILES:CCCc1ccc(cc1)C(O)=O
InChi:InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)
定義日:2017-11-15
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:4-propylbenzoic acid
8ZX
8ZX
表記:4-methoxybenzamide
組成式:C8 H9 N O2
SMILES:COc1ccc(cc1)C(N)=O
InChi:InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
定義日:2017-11-15
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:4-methoxybenzamide
9AU
9AU
表記:4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
組成式:C24 H30 O3
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O
InChi:InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+
定義日:2018-02-26
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
A50
A50
表記:2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
組成式:C26 H31 N O3 S
SMILES:c3c(S(CCO)(=O)=O)ccc(c2cc(CCc1ccccn1)c(cc2)CCCCC)c3
InChi:InChI=1S/C26H31NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-10,12-13,15-17,20,28H,2-4,7,11,14,18-19H2,1H3
定義日:2018-09-21
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
A59
A59
表記:2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
組成式:C26 H29 N O3 S
SMILES:c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3
InChi:InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11-
定義日:2018-09-21
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
BXE
BXE
表記:[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
組成式:C4 H9 N6 O
SMILES:[NH3+]NC(=O)CCc1n[nH]nn1
InChi:InChI=1S/C4H8N6O/c5-6-4(11)2-1-3-7-9-10-8-3/h1-2,5H2,(H,6,11)(H,7,8,9,10)/p+1
定義日:2017-10-27
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
JGB
JGB
表記:(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
組成式:C10 H8 N2 O3
SMILES:NC(=O)C(=Cc1ccc(O)c(O)c1)C#N
InChi:InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
定義日:2019-02-20
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide

226707

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