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DJP
DJP
表記:5-fluoropyrimidin-2-ol
組成式:C4 H3 F N2 O
SMILES:c1nc(O)ncc1F
InChi:InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
定義日:2017-10-27
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:5-fluoropyrimidin-2-ol
F0Q
F0Q
表記:1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
組成式:C23 H27 Br N8 O2
SMILES:Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1
InChi:InChI=1S/C23H27BrN8O2/c1-30-28-21(27-29-30)15-31(14-16-8-10-17(25)11-9-16)23(34)26-13-22(33)32-12-4-7-20(32)18-5-2-3-6-19(18)24/h2-3,5-6,8-11,20H,4,7,12-15,25H2,1H3,(H,26,34)/t20-/m1/s1
定義日:2018-05-16
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
F0W
F0W
表記:ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
組成式:C15 H21 N7 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2
InChi:InChI=1S/C15H21N7O3/c1-3-25-14(23)8-17-15(24)22(10-13-18-20-21(2)19-13)9-11-4-6-12(16)7-5-11/h4-7H,3,8-10,16H2,1-2H3,(H,17,24)
定義日:2018-05-16
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
F1E
F1E
表記:ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
組成式:C16 H22 N6 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2
InChi:InChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)
定義日:2018-05-16
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
F1Q
F1Q
表記:ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
組成式:C14 H19 N7 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1[nH]nnn1)Cc2ccc(N)cc2
InChi:InChI=1S/C14H19N7O3/c1-2-24-13(22)7-16-14(23)21(9-12-17-19-20-18-12)8-10-3-5-11(15)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,23)(H,17,18,19,20)
定義日:2018-05-16
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
F3Q
F3Q
表記:~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
組成式:C43 H42 N4 O6
SMILES:Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[CH]6CN8CCOCC8)c9ccccc9
InChi:InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
定義日:2018-05-24
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
FGY
FGY
表記:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
組成式:C27 H35 N5 O6
SMILES:C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O
InChi:InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
定義日:2018-03-30
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
FPZ
FPZ
表記:triphenylphosphane
組成式:C18 H15 P
SMILES:c1cccc(c1)P(c2ccccc2)c3ccccc3
InChi:InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
定義日:2017-11-10
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:triphenylphosphane
FT8
FT8
表記:Omapatrilat
組成式:C19 H24 N2 O4 S2
SMILES:OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
InChi:InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
定義日:2018-07-25
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:(4~{S},7~{S},10~{a}~{S})-5-oxidanylidene-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
G5Y
G5Y
表記:3-hydroxy-4-oxo-4H-pyran-2-carboxylic acid
組成式:C6 H4 O5
SMILES:O=C(O)C=1OC=CC(C=1O)=O
InChi:InChI=1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)
定義日:2018-05-09
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:3-hydroxy-4-oxo-4H-pyran-2-carboxylic acid
GEZ
GEZ
表記:6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
組成式:C19 H24 N4 O3 S
SMILES:COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C
InChi:InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
定義日:2018-09-13
最終更新日:2018-11-02
公開日:2018-11-07
識別子（ID）:6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
EYS
EYS
表記:S-SELANYLCYSTEINAL
組成式:C3 H8 N O S Se
SMILES:O=CC([NH3+])CS[SeH]
InChi:InChI=1S/C3H7NOSSe/c4-3(1-5)2-6-7/h1,3,7H,2,4H2/p+1/t3-/m1/s1
定義日:1999-07-08
最終更新日:2018-10-30
識別子（ID）:(2R)-1-oxo-3-(selanylsulfanyl)propan-2-aminium
RY
RY
表記:5'-3,6-dihydrocytidylic acid
組成式:C9 H16 N3 O8 P
SMILES:P(O)(OCC1OC(C(C1O)O)N2CC=C(NC2=O)N)(O)=O
InChi:InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2018-09-06
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:5'-3,6-dihydrocytidylic acid
T61
T61
表記:3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
組成式:C14 H11 Cl N2 O3
SMILES:ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
InChi:InChI=1S/C14H11ClN2O3/c15-11-7-6-10(14(19)17-20)8-12(11)16-13(18)9-4-2-1-3-5-9/h1-8,20H,(H,16,18)(H,17,19)
定義日:2018-10-04
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
J2M
J2M
表記:N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
組成式:C19 H16 F N5 O2
SMILES:N1CCc4c(C1=O)c(c2cnc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4
InChi:InChI=1S/C19H16FN5O2/c1-10(26)24-15-8-11(4-6-21-15)18-16(12-2-3-14(20)23-9-12)17-13(25-18)5-7-22-19(17)27/h2-4,6,8-9,25H,5,7H2,1H3,(H,22,27)(H,21,24,26)
定義日:2018-08-06
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
J2V
J2V
表記:N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
組成式:C20 H17 N5 O2
SMILES:c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc(n4)OC
InChi:InChI=1S/C20H17N5O2/c1-12(26)24-16-10-13(7-9-21-16)19-18(14-5-6-17(27-2)23-11-14)20-15(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
定義日:2018-08-06
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
J2Y
J2Y
表記:N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
組成式:C20 H17 N5 O2
SMILES:c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc4OC
InChi:InChI=1S/C20H17N5O2/c1-12(26)24-17-10-13(7-9-21-17)19-18(15-6-5-14(27-2)11-23-15)20-16(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
定義日:2018-08-06
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
J7G
J7G
表記:3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
組成式:C20 H13 Cl N4 O3
SMILES:C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3
InChi:InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)
定義日:2018-08-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
J7J
J7J
表記:N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
組成式:C18 H13 Br Cl N5 O2 S
SMILES:c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl
InChi:InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27)
定義日:2018-08-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
JXV
JXV
表記:(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
組成式:C20 H19 N3 O3
SMILES:c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
InChi:InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1
定義日:2018-10-15
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
7R2
7R2
表記:N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide
組成式:C19 H26 N4 S
SMILES:c1(sccc1)/C(Nc3cc2CCCN(c2cc3)CCN(C)CC)=N
InChi:InChI=1S/C19H26N4S/c1-3-22(2)11-12-23-10-4-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21)
定義日:2018-02-26
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide
9A0
9A0
表記:2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
組成式:C26 H28 N2 O4 S
SMILES:C(C(=O)Nc2ccc(C(C(=O)Nc1ccccc1)(C)C)cc2)c3ccc(cc3)S(=O)(CC)=O
InChi:InChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)
定義日:2018-02-08
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
BKN
BKN
表記:ethyl 5-oxohexanoate
組成式:C8 H14 O3
SMILES:CCOC(=O)CCCC(C)=O
InChi:InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
定義日:2017-10-10
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:ethyl 5-oxidanylidenehexanoate
BKQ
BKQ
表記:ethyl levulinate
組成式:C7 H12 O3
SMILES:CCOC(=O)CCC(C)=O
InChi:InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
定義日:2017-10-10
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:ethyl 4-oxidanylidenepentanoate
BOH
BOH
表記:(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
組成式:C14 H15 N3 O3 S
SMILES:C[CH](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
InChi:InChI=1S/C14H15N3O3S/c1-7(15)13(20)17-14-16-11(8(2)18)12(21-14)9-4-3-5-10(19)6-9/h3-7,19H,15H2,1-2H3,(H,16,17,20)/t7-/m1/s1
定義日:2017-10-11
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide

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