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HHY
HHY
表記:3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
組成式:C11 H10 N2 O3
SMILES:OC(=O)CCc1nnc(o1)c2ccccc2
InChi:InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-13-11(16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
定義日:2018-07-02
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
TX7
TX7
表記:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
組成式:C21 H13 Br3 N2 O5
SMILES:O=[N+]([O-])c1c(cccc1)C(NCc2c(c(cc(c2)Br)Br)OC(c3ccc(Br)cc3)=O)=O
InChi:InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27)
定義日:2018-04-23
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
ZUI
ZUI
表記:1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
組成式:C22 H23 Cl N4 O3
SMILES:CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
InChi:InChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-5-7-26(8-6-18)14-16-9-20(12-24-11-16)30-19-4-2-3-17(23)10-19/h2-4,9-13,18H,5-8,14H2,1H3,(H,25,28,29)
定義日:2017-04-25
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
ZW2
ZW2
表記:6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
組成式:C13 H10 N2 O3 S
SMILES:C1(=O)N(C(=O)Nc2c1cc(s2)Cc3ccccc3)O
InChi:InChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)
定義日:2017-08-16
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
HTV
HTV
表記:1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
組成式:C25 H24 Cl N O9
SMILES:c4c(ccc(c1cc2c(cc1Cl)ncc2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(CCC5)O
InChi:InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
定義日:2018-07-19
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
HU7
HU7
表記:1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
組成式:C23 H24 Cl N3 O9
SMILES:n2c4cc(c(c1c(nc(cc1)N(C)C)OC)cc4c(c2)C(=O)OC3C(C(O)C(C(O3)C(=O)O)O)O)Cl
InChi:InChI=1S/C23H24ClN3O9/c1-27(2)15-5-4-9(20(26-15)34-3)10-6-11-12(8-25-14(11)7-13(10)24)22(33)36-23-18(30)16(28)17(29)19(35-23)21(31)32/h4-8,16-19,23,25,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,19-,23-/m0/s1
定義日:2018-07-19
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
HUG
HUG
表記:1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
組成式:C26 H25 F2 N O9
SMILES:c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C(O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5
InChi:InChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1
定義日:2018-07-19
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
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
B0A
B0A
表記:~{N}-cyclohexyl-2-phenoxy-ethanamide
組成式:C14 H19 N O2
SMILES:O=C(COc1ccccc1)NC2CCCCC2
InChi:InChI=1S/C14H19NO2/c16-14(15-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-cyclohexyl-2-phenoxy-ethanamide
B0G
B0G
表記:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
組成式:C13 H17 N O3
SMILES:OC1CCN(CC1)C(=O)OCc2ccccc2
InChi:InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
B0J
B0J
表記:4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
組成式:C14 H21 N O2
SMILES:CC1(C)C[CH](CCO1)NCc2ccc(O)cc2
InChi:InChI=1S/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m0/s1
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
B0M
B0M
表記:1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
組成式:C14 H17 N3 O
SMILES:CN1CCN(CC1)C(=O)c2ccc3cc[nH]c3c2
InChi:InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)12-3-2-11-4-5-15-13(11)10-12/h2-5,10,15H,6-9H2,1H3
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
B0V
B0V
表記:2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
組成式:C12 H17 N O2
SMILES:COCC(=O)Nc1c(C)cc(C)cc1C
InChi:InChI=1S/C12H17NO2/c1-8-5-9(2)12(10(3)6-8)13-11(14)7-15-4/h5-6H,7H2,1-4H3,(H,13,14)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
B0Y
B0Y
表記:5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
組成式:C12 H15 N3 O S
SMILES:CCc1sc(cc1)C(=O)NCc2cnn(C)c2
InChi:InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
B1J
B1J
表記:[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
組成式:C9 H8 Cl N3 O
SMILES:OCc1cn(nn1)c2ccc(Cl)cc2
InChi:InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
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
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
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
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
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

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