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OU2
OU2
表記:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
組成式:C30 H38 N6 O3
SMILES:CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
InChi:InChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1
定義日:2020-04-05
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
C9U
C9U
表記:4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
組成式:C24 H26 N8
SMILES:CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
InChi:InChI=1S/C24H26N8/c1-2-32-17-21(23(30-32)18-4-3-10-26-16-18)22-9-11-27-24(29-22)28-19-5-7-20(8-6-19)31-14-12-25-13-15-31/h3-11,16-17,25H,2,12-15H2,1H3,(H,27,28,29)
定義日:2019-04-23
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CZX
CZX
表記:4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
組成式:C13 H16 N2
SMILES:C[CH](c1c[nH]cn1)c2cccc(C)c2C
InChi:InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
定義日:2019-05-24
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
SXG
SXG
表記:2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide
組成式:C12 H3 F9 N2 O4 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChi:InChI=1S/C12H3F9N2O4S2/c13-1-2(14)6(18)12(7(19)3(1)15)29(26,27)23-10-4(16)8(20)11(28(22,24)25)9(21)5(10)17/h23H,(H2,22,24,25)
定義日:2019-07-26
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)-4-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]sulfonylamino]benzenesulfonamide
D60
D60
表記:2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid
組成式:C23 H18 F2 N4 O3
SMILES:Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2
InChi:InChI=1S/C23H18F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2,4,6-12H,3,5H2,1H3,(H,26,27)(H,31,32)
定義日:2019-07-04
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid
AYR
AYR
表記:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
組成式:C17 H19 N O3
SMILES:C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
InChi:InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
定義日:2018-12-13
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
EH6
EH6
表記:2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid
組成式:C19 H14 Cl N O2
SMILES:OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccccc3
InChi:InChI=1S/C19H14ClNO2/c20-15-10-6-12-17(18(15)13-7-2-1-3-8-13)21-16-11-5-4-9-14(16)19(22)23/h1-12,21H,(H,22,23)
定義日:2019-12-24
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid
EHC
EHC
表記:2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
組成式:C21 H16 Cl N O3
SMILES:OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc4OCCc4c3
InChi:InChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25)
定義日:2019-12-24
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
EHO
EHO
表記:2-phenylazanylbenzoic acid
組成式:C13 H11 N O2
SMILES:OC(=O)c1ccccc1Nc2ccccc2
InChi:InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
定義日:2019-12-24
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-phenylazanylbenzoic acid
EHR
EHR
表記:2-[(2-phenylphenyl)amino]benzoic acid
組成式:C19 H15 N O2
SMILES:OC(=O)c1ccccc1Nc2ccccc2c3ccccc3
InChi:InChI=1S/C19H15NO2/c21-19(22)16-11-5-7-13-18(16)20-17-12-6-4-10-15(17)14-8-2-1-3-9-14/h1-13,20H,(H,21,22)
定義日:2019-12-24
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-[(2-phenylphenyl)amino]benzoic acid
KDZ
KDZ
表記:(3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
組成式:C16 H16 B O5 S
SMILES:OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m0/s1
定義日:2019-05-14
最終更新日:2020-04-09
公開日:2020-03-25
識別子（ID）:(4~{R})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
3CK
3CK
表記:beta-D-tagatofuranosyl alpha-D-glucopyranoside
組成式:C12 H22 O11
SMILES:O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO
InChi:InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11-,12+/m1/s1
定義日:2014-07-28
最終更新日:2020-04-08
公開日:2014-08-06
識別子（ID）:beta-D-tagatofuranosyl alpha-D-glucopyranoside
IEF
IEF
表記:propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate
組成式:C16 H32 F O2 P
SMILES:FP(=O)(OC(C)C)CCCCCCCCCCCC=C
InChi:InChI=1S/C16H32FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(17,18)19-16(2)3/h4,16H,1,5-15H2,2-3H3/t20-/m1/s1
定義日:2014-12-11
最終更新日:2020-04-08
公開日:2015-03-11
識別子（ID）:propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate
29E
29E
表記:(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
組成式:C18 H19 N O S
SMILES:O(c1cccc2c1cccc2)C(c3sccc3)CCNC
InChi:InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
別名:Duloxetine
定義日:2013-09-11
最終更新日:2020-04-05
公開日:2013-10-16
識別子（ID）:(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
O6W
O6W
表記:4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide
組成式:C13 H13 F3 N2 O2 S
SMILES:FC(F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1
InChi:InChI=1S/C13H13F3N2O2S/c14-13(15,16)5-1-7-21(19,20)18-12-3-2-11-9-17-6-4-10(11)8-12/h2-4,6,8-9,18H,1,5,7H2
定義日:2020-02-17
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide
O6Z
O6Z
表記:~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide
組成式:C11 H15 N3 O2 S
SMILES:CCCC[S](=O)(=O)Nc1ccc2[nH]ncc2c1
InChi:InChI=1S/C11H15N3O2S/c1-2-3-6-17(15,16)14-10-4-5-11-9(7-10)8-12-13-11/h4-5,7-8,14H,2-3,6H2,1H3,(H,12,13)
定義日:2020-02-17
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide
R1V
R1V
表記:N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
組成式:C15 H25 N O4
SMILES:CC(C)=[C@H]CCC(C)=[C@H]CNC(C(O)=O)CCC(=O)O
InChi:InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1
定義日:2020-01-23
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
R4S
R4S
表記:N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
組成式:C18 H22 F N7 O2
SMILES:n1cc(cn1CCO)Nc2ncc(c(n2)N3CC4C(C3)(C4)NC(C5CC5)=O)F
InChi:InChI=1S/C18H22FN7O2/c19-14-7-20-17(22-13-6-21-26(9-13)3-4-27)23-15(14)25-8-12-5-18(12,10-25)24-16(28)11-1-2-11/h6-7,9,11-12,27H,1-5,8,10H2,(H,24,28)(H,20,22,23)/t12-,18-/m1/s1
定義日:2020-01-30
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
R4V
R4V
表記:(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
組成式:C18 H20 F3 N7 O
SMILES:n1c(ncc(c1N3CC2C(C2C)(C3)NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C
InChi:InChI=1S/C18H20F3N7O/c1-9-12-7-28(8-17(9,12)26-15(29)11-3-18(11,20)21)14-13(19)5-22-16(25-14)24-10-4-23-27(2)6-10/h4-6,9,11-12H,3,7-8H2,1-2H3,(H,26,29)(H,22,24,25)/t9-,11+,12+,17+/m1/s1
定義日:2020-01-30
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
R4Y
R4Y
表記:(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
組成式:C19 H21 F N8 O2
SMILES:N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O
InChi:InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1
定義日:2020-01-30
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
R5D
R5D
表記:(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
組成式:C19 H21 F N8 O2
SMILES:N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)=O
InChi:InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1
定義日:2020-01-30
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
KW8
KW8
表記:(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
組成式:C13 H16 N2
SMILES:CC[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1
定義日:2019-07-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
KWH
KWH
表記:(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
組成式:C14 H18 N2
SMILES:CCC[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1
定義日:2019-07-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
KWK
KWK
表記:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
組成式:C15 H22 N2
SMILES:CC(C)CCNCCc1c[nH]c2ccccc12
InChi:InChI=1S/C15H22N2/c1-12(2)7-9-16-10-8-13-11-17-15-6-4-3-5-14(13)15/h3-6,11-12,16-17H,7-10H2,1-2H3
定義日:2019-07-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
KWQ
KWQ
表記:(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
組成式:C15 H20 N2
SMILES:CC(C)C[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1
定義日:2019-07-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

238582

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