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HVM
HVM
表記:(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
組成式:C24 H30 N4 O2
SMILES:C(CNC([C@H]=[C@H]c1cnccc1)=O)CCC2CCN(CC2)C(c3cccc(c3)N)=O
InChi:InChI=1S/C24H30N4O2/c25-22-8-3-7-21(17-22)24(30)28-15-11-19(12-16-28)5-1-2-14-27-23(29)10-9-20-6-4-13-26-18-20/h3-4,6-10,13,17-19H,1-2,5,11-12,14-16,25H2,(H,27,29)/b10-9+
定義日:2018-07-25
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
9VH
9VH
表記:[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid
組成式:C6 H13 N O5 S
SMILES:O[CH]1CNC[CH](C[S](O)(=O)=O)[CH]1O
InChi:InChI=1S/C6H13NO5S/c8-5-2-7-1-4(6(5)9)3-13(10,11)12/h4-9H,1-3H2,(H,10,11,12)/t4-,5-,6-/m1/s1
定義日:2017-07-18
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid
9KS
9KS
表記:N-(2-hydroxyphenyl)acetamide
組成式:C8 H9 N O2
SMILES:N(C(C)=O)c1ccccc1O
InChi:InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)
定義日:2017-05-19
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:N-(2-hydroxyphenyl)acetamide
B7S
B7S
表記:5,7-dihydroxy-4H-1-benzopyran-4-one
組成式:C9 H6 O4
SMILES:C1(C=COc2c1c(cc(c2)O)O)=O
InChi:InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
定義日:2017-08-04
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:5,7-dihydroxy-4H-1-benzopyran-4-one
B9K
B9K
表記:4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
組成式:C20 H23 N5 O S
SMILES:CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
InChi:InChI=1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)
定義日:2017-09-26
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
BGE
BGE
表記:4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
組成式:C19 H21 N5 O
SMILES:Cc1nc[nH]c1c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2
InChi:InChI=1S/C19H21N5O/c1-14-19(22-13-21-14)15-6-7-20-18(12-15)23-16-2-4-17(5-3-16)24-8-10-25-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,20,23)(H,21,22)
定義日:2017-10-02
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
BKD
BKD
表記:1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
組成式:C20 H22 N4 O
SMILES:C5C(Cn4c1CCN(C(C)=O)Cc1c(c2c3c(ccc2)ncc3)n4)C5
InChi:InChI=1S/C20H22N4O/c1-13(25)23-10-8-19-17(12-23)20(22-24(19)11-14-5-6-14)16-3-2-4-18-15(16)7-9-21-18/h2-4,7,9,14,21H,5-6,8,10-12H2,1H3
定義日:2017-08-09
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
95W
95W
表記:5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
組成式:C22 H24 N4 O3
SMILES:CC1=CN(C2CCN(CC2)Cc3cccc(Oc4ccccc4)n3)C(=O)NC1=O
InChi:InChI=1S/C22H24N4O3/c1-16-14-26(22(28)24-21(16)27)18-10-12-25(13-11-18)15-17-6-5-9-20(23-17)29-19-7-3-2-4-8-19/h2-9,14,18H,10-13,15H2,1H3,(H,24,27,28)
定義日:2017-04-25
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
C3K
C3K
表記:(3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide
組成式:C25 H35 N5 O4
SMILES:CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH]1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3
InChi:InChI=1S/C25H35N5O4/c1-4-21(31)27-15-18-10-11-19-12-13-20(24(33)28-14-17-8-6-5-7-9-17)30(19)25(34)22(18)29-23(32)16(2)26-3/h5-9,12-13,16,18-20,22,26H,4,10-11,14-15H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t16-,18+,19-,20-,22-/m0/s1
定義日:2017-11-10
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide
C3T
C3T
表記:(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide
組成式:C27 H42 N4 O4
SMILES:CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C
InChi:InChI=1S/C27H42N4O4/c1-6-21(28-5)24(33)30-23-18(16-32)9-12-20-13-14-22(31(20)26(23)35)25(34)29-15-17-7-10-19(11-8-17)27(2,3)4/h7-8,10-11,18,20-23,28,32H,6,9,12-16H2,1-5H3,(H,29,34)(H,30,33)/t18-,20+,21+,22+,23+/m1/s1
定義日:2017-11-10
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CQH
CQH
表記:5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate
組成式:C26 H29 N3 O4 S
SMILES:CCCc1ccccc1NC(=O)[CH](CC(C)C)NC(=O)c2ccc(CC3=[S+]C(=O)N=C3[O-])cc2
InChi:InChI=1S/C26H29N3O4S/c1-4-7-18-8-5-6-9-20(18)27-24(31)21(14-16(2)3)28-23(30)19-12-10-17(11-13-19)15-22-25(32)29-26(33)34-22/h5-6,8-13,16,21H,4,7,14-15H2,1-3H3,(H2-,27,28,29,30,31,32,33)/t21-/m0/s1
定義日:2017-12-02
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate
CVK
CVK
表記:4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline
組成式:C24 H26 N2 O3
SMILES:COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34
InChi:InChI=1S/C24H26N2O3/c1-26(2)16-17-6-4-7-19(14-17)25-21-11-10-18(15-23(21)27-3)20-8-5-9-22-24(20)29-13-12-28-22/h4-11,14-15,25H,12-13,16H2,1-3H3
定義日:2017-12-08
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline
0B5
0B5
表記:~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
組成式:C19 H18 F5 N5 O3
SMILES:CC(F)(F)[CH]1OC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
InChi:InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1
定義日:2017-09-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
8HF
8HF
表記:propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
組成式:C28 H32 Cl N3 O4
SMILES:CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O
InChi:InChI=1S/C28H32ClN3O4/c1-5-14-36-27(34)32-13-12-31(17-18(32)2)26(33)20-8-11-22-23(29)16-24(30-25(22)15-20)19-6-9-21(10-7-19)28(3,4)35/h6-11,15-16,18,35H,5,12-14,17H2,1-4H3/t18-/m1/s1
定義日:2017-07-10
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
8HR
8HR
表記:propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate
組成式:C24 H24 Cl N3 O3
SMILES:CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4
InChi:InChI=1S/C24H24ClN3O3/c1-2-14-31-24(30)28-12-10-27(11-13-28)23(29)18-8-9-19-20(25)16-21(26-22(19)15-18)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3
定義日:2017-07-11
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate
8KX
8KX
表記:3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
組成式:C21 H12 F3 N O6 S
SMILES:Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
InChi:InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
定義日:2017-07-27
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
8L3
8L3
表記:3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
組成式:C18 H20 Cl2 N2 O
SMILES:Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
InChi:InChI=1S/C18H20Cl2N2O/c19-16-4-3-14(10-17(16)20)11-18(5-8-21-9-6-18)13-23-15-2-1-7-22-12-15/h1-4,7,10,12,21H,5-6,8-9,11,13H2
定義日:2017-07-27
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
8LF
8LF
表記:~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
組成式:C21 H15 N O6 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
InChi:InChI=1S/C21H15NO6S/c1-11-6-8-12(9-7-11)29(27,28)22-16-10-15-17(21(26)20(16)25)19(24)14-5-3-2-4-13(14)18(15)23/h2-10,22,25-26H,1H3
定義日:2017-07-31
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
8N3
8N3
表記:(2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide
組成式:C15 H23 N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO
InChi:InChI=1S/C15H23N3O3/c1-10(2)7-13(14(19)18-21)17-15(20)16-9-12-6-4-5-11(3)8-12/h4-6,8,10,13,21H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1
定義日:2017-08-07
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(2~{R})-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-~{N}-oxidanyl-pentanamide
8OF
8OF
表記:N-(4-methoxyphenyl)quinolin-4-amine
組成式:C16 H14 N2 O
SMILES:COc1ccc(Nc2ccnc3ccccc23)cc1
InChi:InChI=1S/C16H14N2O/c1-19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)
定義日:2017-08-22
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-(4-methoxyphenyl)quinolin-4-amine
8QO
8QO
表記:5-methoxy-2-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenol
組成式:C11 H14 N2 O2
SMILES:COc1ccc(c(O)c1)C2=NC[CH](C)N2
InChi:InChI=1S/C11H14N2O2/c1-7-6-12-11(13-7)9-4-3-8(15-2)5-10(9)14/h3-5,7,14H,6H2,1-2H3,(H,12,13)/t7-/m1/s1
定義日:2017-08-25
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:5-methoxy-2-[(5~{R})-5-methyl-4,5-dihydro-1~{H}-imidazol-2-yl]phenol
BZ4
BZ4
表記:N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
組成式:C31 H25 Cl N6 O10
SMILES:c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)ccc7c(c6)OCO7
InChi:InChI=1S/C31H25ClN6O10/c32-7-26-35-20(13-42-26)30(40)38(9-18-2-4-23-25(6-18)48-16-46-23)11-28-36-21(14-44-28)31(41)37(10-27-34-19(12-43-27)29(33)39)8-17-1-3-22-24(5-17)47-15-45-22/h1-6,12-14H,7-11,15-16H2,(H2,33,39)
定義日:2017-09-05
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
DUK
DUK
表記:(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
組成式:C14 H12 Cl N5 O2 S
SMILES:O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)ncc2C(N3)=O
InChi:InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)/t7-/m1/s1
定義日:2017-04-24
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
DWT
DWT
表記:4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
組成式:C26 H20 F3 N7 O
SMILES:Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc2n1)c5cccnc5
InChi:InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35)
定義日:2018-02-05
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
DXH
DXH
表記:4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
組成式:C26 H20 F3 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
InChi:InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
定義日:2018-02-05
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

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件を2024-07-31に公開中

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