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OMI
OMI
表記:1-methyl-1,2-dihydro-3H-indol-3-one
組成式:C9 H9 N O
SMILES:C1N(c2c(C1=O)cccc2)C
InChi:InChI=1S/C9H9NO/c1-10-6-9(11)7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
定義日:2016-02-29
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:1-methyl-1,2-dihydro-3H-indol-3-one
R40
R40
表記:N~2~-[(benzyloxy)carbonyl]-L-arginine
組成式:C14 H20 N4 O4
SMILES:N=C(/NCCCC(NC(=O)OCc1ccccc1)C(=O)O)N
InChi:InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1
定義日:2016-03-28
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:N~2~-[(benzyloxy)carbonyl]-L-arginine
P87
P87
表記:3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
組成式:C11 H19 N O2
SMILES:O=C(N1CCCC1)CCC2CCOC2
InChi:InChI=1S/C11H19NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h10H,1-9H2/t10-/m0/s1
定義日:2016-03-30
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
P93
P93
表記:N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide
組成式:C10 H14 N2 O2
SMILES:O=C(N1CCCC1)NCc2cocc2
InChi:InChI=1S/C10H14N2O2/c13-10(12-4-1-2-5-12)11-7-9-3-6-14-8-9/h3,6,8H,1-2,4-5,7H2,(H,11,13)
定義日:2016-03-30
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide
87J
87J
表記:(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
組成式:C28 H22 Cl F3 N4 O4 S
SMILES:c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc(C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O
InChi:InChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1
定義日:2017-01-10
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
88J
88J
表記:(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
組成式:C27 H24 Cl N5 O
SMILES:c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O
InChi:InChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1
定義日:2017-01-10
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
8A4
8A4
表記:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
組成式:C31 H25 Cl2 N5 O2
SMILES:c1cc4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(OC)n4)Cc5ccc(cc5)n6cccn6)Cl
InChi:InChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m1/s1
定義日:2017-01-16
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
7HX
7HX
表記:7H-pyrrolo[2,3-d]pyrimidin-4-ol
組成式:C6 H5 N3 O
SMILES:Oc1c2c(ncn1)ncc2
InChi:InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
定義日:2016-03-18
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:7H-pyrrolo[2,3-d]pyrimidin-4-ol
76X
76X
表記:pyridine-2,3-diamine
組成式:C5 H7 N3
SMILES:Nc1cccnc1N
InChi:InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
定義日:2016-09-08
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:pyridine-2,3-diamine
8ZB
8ZB
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol
組成式:C12 H17 N5 O3
SMILES:CCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C12H17N5O3/c1-2-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
定義日:2017-03-30
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol
6F4
6F4
表記:N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
組成式:C7 H8 N4 S2
SMILES:c1ccsc1CNc2nnc(s2)N
InChi:InChI=1S/C7H8N4S2/c8-6-10-11-7(13-6)9-4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,10)(H,9,11)
定義日:2016-03-26
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
6NQ
6NQ
表記:2'-Bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphosphoric acid
組成式:C10 H16 Br N6 O11 P3
SMILES:c12c(c(N)ncn1)ncn2C3OC(COP(=O)(O)OP(O)(NP(O)(O)=O)=O)C(C3Br)O
InChi:InChI=1S/C10H16BrN6O11P3/c11-5-7(18)4(1-26-31(24,25)28-30(22,23)16-29(19,20)21)27-10(5)17-3-15-6-8(12)13-2-14-9(6)17/h2-5,7,10,18H,1H2,(H,24,25)(H2,12,13,14)(H4,16,19,20,21,22,23)/t4-,5-,7-,10-/m1/s1
定義日:2016-05-11
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:2'-bromo-2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]adenosine
6OR
6OR
表記:3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
組成式:C6 H4 Cl2 O4 S
SMILES:c1c(c(c(cc1S(O)(=O)=O)Cl)O)Cl
InChi:InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)
定義日:2016-05-16
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
6OT
6OT
表記:3,5-dichlorobenzene-1-sulfonamide
組成式:C6 H5 Cl2 N O2 S
SMILES:NS(c1cc(cc(c1)Cl)Cl)(=O)=O
InChi:InChI=1S/C6H5Cl2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
定義日:2016-05-16
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:3,5-dichlorobenzene-1-sulfonamide
8EM
8EM
表記:N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
組成式:C37 H31 N7 O3
SMILES:N4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc(cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC
InChi:InChI=1S/C37H31N7O3/c1-2-9-34-38-33-20-19-28(43(24-29-12-8-21-47-29)36(45)27-10-4-3-5-11-27)22-32(33)37(46)44(34)23-25-15-17-26(18-16-25)30-13-6-7-14-31(30)35-39-41-42-40-35/h3-8,10-22H,2,9,23-24H2,1H3,(H,39,40,41,42)
定義日:2017-02-01
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
8ES
8ES
表記:N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
組成式:C36 H29 N7 O2 S
SMILES:N4(C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N=C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7
InChi:InChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41)
定義日:2017-02-01
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
8JB
8JB
表記:(2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid
組成式:C8 H13 N3 O5 S
SMILES:N[CH](CSC1=NO[CH](C1)[CH](N)C(O)=O)C(O)=O
InChi:InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-4,6H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4-,6-/m0/s1
定義日:2017-02-08
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:(2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid
8NB
8NB
表記:~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide
組成式:C9 H10 Cl N O2
SMILES:COc1ccc(NC(C)=O)cc1Cl
InChi:InChI=1S/C9H10ClNO2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,1-2H3,(H,11,12)
定義日:2017-02-13
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide
AOT
AOT
表記:2-oxidanylidene-2-phenylazanyl-ethanoic acid
組成式:C8 H7 N O3
SMILES:OC(=O)C(=O)Nc1ccccc1
InChi:InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
定義日:2017-02-02
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:2-oxidanylidene-2-phenylazanyl-ethanoic acid
AR5
AR5
表記:N~2~-(tert-butoxycarbonyl)-L-arginine
組成式:C11 H22 N4 O4
SMILES:O=C(NC(CCCNC(=N)N)C(=O)O)OC(C)(C)C
InChi:InChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t7-/m0/s1
定義日:2016-03-30
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:N~2~-(tert-butoxycarbonyl)-L-arginine
FGZ
FGZ
表記:3,5-dichloro-4-hydroxybenzoic acid
組成式:C7 H4 Cl2 O3
SMILES:O=C(c1cc(Cl)c(O)c(Cl)c1)O
InChi:InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
定義日:2016-05-17
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:3,5-dichloro-4-hydroxybenzoic acid
5VY
5VY
表記:2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
組成式:C26 H35 N7 O2 S
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2
InChi:InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
定義日:2015-12-14
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SIX
SIX
表記:2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
組成式:C26 H29 F N4 O4
SMILES:O=C(NCCc1cnnc1)Cc5cc(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F
InChi:InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
定義日:2017-01-24
最終更新日:2017-03-28
公開日:2017-04-02
識別子（ID）:2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
HL1
HL1
表記:(2~{S},3~{R})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromen-2-amine
組成式:C21 H18 F3 N O3
SMILES:COc1cc2ccc3O[CH]([CH](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F
InChi:InChI=1S/C21H18F3NO3/c1-26-19-5-10-3-4-18-12(11(10)8-20(19)27-2)7-17(25)21(28-18)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21H,7,25H2,1-2H3/t17-,21+/m0/s1
定義日:2016-04-13
最終更新日:2017-03-28
公開日:2017-04-02
識別子（ID）:(2~{S},3~{R})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromen-2-amine
80U
80U
表記:1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
組成式:C24 H25 Cl N8 O2
SMILES:Cn1ccnc1COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
InChi:InChI=1S/C24H25ClN8O2/c1-3-20(34)32-9-4-5-16(12-32)33-24-21(23(26)28-14-29-24)22(30-33)15-6-7-18(17(25)11-15)35-13-19-27-8-10-31(19)2/h3,6-8,10-11,14,16H,1,4-5,9,12-13H2,2H3,(H2,26,28,29)/t16-/m1/s1
定義日:2017-03-10
最終更新日:2017-03-28
公開日:2017-04-02
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

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