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70E
70E
表記:6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
組成式:C42 H82 O8
SMILES:C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O
InChi:InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1
別名:C36 GLUCOSE MONOMYCOLATE
定義日:2016-08-04
最終更新日:2020-05-26
公開日:2016-11-16
識別子（ID）:6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
72B
72B
表記:[(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium
組成式:C27 H29 F N5 O3 Ru S4
SMILES:O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(OC)ccc4n5[Ru]798(NCS)S6CCS8CC(NC)CS7CC6
InChi:InChI=1S/C18H10FN3O3.C8H17NS3.CH4NS.Ru/c1-25-8-2-3-11-9(5-8)12-14-13(17(23)22-18(14)24)10-4-7(19)6-20-15(10)16(12)21-11
別名:(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan-9-amine)ruthenium(II)-isothiocyanate
定義日:2014-12-21
最終更新日:2020-05-26
公開日:2015-01-21
識別子（ID）:[(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium
VJK
VJK
表記:(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide
組成式:C18 H19 F3 N6 O
SMILES:C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C
InChi:InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
別名:Decernotinib
定義日:2015-03-20
最終更新日:2020-05-26
公開日:2015-08-12
識別子（ID）:N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide
8CB
8CB
表記:(1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
組成式:C17 H22 O2
SMILES:Oc2c(C1C(CCC(=C1)C)/C(C)=C)c(O)cc(c2)C
InChi:InChI=1S/C17H22O2/c1-10(2)13-6-5-11(3)7-14(13)17-15(18)8-12(4)9-16(17)19/h7-9,13-14,18-19H,1,5-6H2,2-4H3/t13-,14+/m0/s1
別名:cannabidiorcin
定義日:2018-07-26
最終更新日:2020-05-26
公開日:2019-02-13
識別子（ID）:(1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
VM1
VM1
表記:5-(2-thienyl)nicotinic acid
組成式:C10 H7 N O2 S
SMILES:O=C(O)c2cncc(c1sccc1)c2
InChi:InChI=1S/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)
別名:5-thiophen-2-ylpyridine-3-carboxylic acid
定義日:2009-09-18
最終更新日:2020-05-26
識別子（ID）:5-(thiophen-2-yl)pyridine-3-carboxylic acid
08D
08D
表記:Sulfamethoxazole
組成式:C10 H11 N3 O3 S
SMILES:O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
InChi:InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
別名:4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
定義日:2011-10-13
最終更新日:2020-05-26
識別子（ID）:4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
WM1
WM1
表記:pyridine-2-carboxamide
組成式:C6 H6 N2 O
SMILES:O=C(N)c1ncccc1
InChi:InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
別名:Picolinamide
定義日:2013-10-16
最終更新日:2020-05-26
公開日:2015-08-12
識別子（ID）:pyridine-2-carboxamide
AIN
AIN
表記:2-(ACETYLOXY)BENZOIC ACID
組成式:C9 H8 O4
SMILES:O=C(Oc1ccccc1C(=O)O)C
InChi:InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
別名:ACETYLSALICYLIC ACID
定義日:2004-04-08
最終更新日:2020-05-26
識別子（ID）:2-(acetyloxy)benzoic acid
AM2
AM2
表記:APRAMYCIN
組成式:C21 H41 N5 O11
SMILES:O3C(OC1OC(CO)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)C(O)C2O)C(N)CC34
InChi:InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1
別名:NEBRAMYCIN II
定義日:2005-02-17
最終更新日:2020-05-26
識別子（ID）:(2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name)
XTS
XTS
表記:9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PURINE-2,6-DIONE
組成式:C10 H12 N4 O6
SMILES:O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3
InChi:InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9+/m1/s1
別名:XANTHOSINE
定義日:2007-03-02
最終更新日:2020-05-26
識別子（ID）:xanthosine
YMP
YMP
表記:O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE
組成式:C19 H24 N7 O8 P
SMILES:O=C(NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4ccc(O)cc4
InChi:InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H2,21,22,23)(H2,25,30,31,32)/t11-,12+,14+,15+,19+/m0/s1
別名:TYROSYL-ADENYLATE ANALOGUE
定義日:2006-05-02
最終更新日:2020-05-26
識別子（ID）:5'-O-[(S)-hydroxy(L-tyrosylamino)phosphoryl]adenosine
QLA
QLA
表記:2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
組成式:C16 H10 F N O3
SMILES:C1(c3c(C(C(=C1O)Nc2ccc(cc2)F)=O)cccc3)=O
InChi:InChI=1S/C16H10FNO3/c17-9-5-7-10(8-6-9)18-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21/h1-8,18,21H
定義日:2019-11-14
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
R0J
R0J
表記:3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
組成式:C20 H18 Cl F3 N6 O
SMILES:C(N3C(N(C1CC1)c2c3cncc2)=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5
InChi:InChI=1S/C20H18ClF3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12/h4-6,8,10,12H,1-3,7,9,11H2
定義日:2020-01-21
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
R0P
R0P
表記:1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
組成式:C21 H23 N5 O3 S
SMILES:C(N3C(N(C1CC1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=O
InChi:InChI=1S/C21H23N5O3S/c1-30(28,29)10-2-9-24-17(11-15-12-22-7-5-18(15)24)14-25-20-13-23-8-6-19(20)26(21(25)27)16-3-4-16/h5-8,11-13,16H,2-4,9-10,14H2,1H3
定義日:2020-01-21
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
R0S
R0S
表記:4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
組成式:C27 H24 Cl N5 O3
SMILES:COc5c(ccc(N4C(N(Cc2cc1c(ccc(Cl)c1)n2CCCC#N)c3cnccc34)=O)c5)OC
InChi:InChI=1S/C27H24ClN5O3/c1-35-25-8-6-20(15-26(25)36-2)33-23-9-11-30-16-24(23)32(27(33)34)17-21-14-18-13-19(28)5-7-22(18)31(21)12-4-3-10-29/h5-9,11,13-16H,3-4,12,17H2,1-2H3
定義日:2020-01-21
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
Q5Z
Q5Z
表記:4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
組成式:C26 H30 N2 O3
SMILES:COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
InChi:InChI=1S/C26H30N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-8,13-16,19,27H,9-12H2,1-4H3
定義日:2020-05-19
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
FJC
FJC
表記:~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
組成式:C25 H25 F N4 O4
SMILES:Fc1cccc(C[CH](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=O)c1
InChi:InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
定義日:2020-05-14
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
LKZ
LKZ
表記:3,5,7,9,11-pentakis(oxidanylidene)dodecanal
組成式:C12 H14 O6
SMILES:CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC=O
InChi:InChI=1S/C12H14O6/c1-8(14)4-10(16)6-12(18)7-11(17)5-9(15)2-3-13/h3H,2,4-7H2,1H3
定義日:2019-08-22
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:3,5,7,9,11-pentakis(oxidanylidene)dodecanal
LLE
LLE
表記:(2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R},4~{Z},6~{Z},8~{Z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4-[tris(oxidanyl)-$l^{5}-phosphanyl]oxy-butanamide
組成式:C23 H39 N2 O13 P S
SMILES:CC(=O)CC(O)=CC(O)=CC(O)=CC(=O)C[CH](O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)(O)O
InChi:InChI=1S/C23H39N2O13PS/c1-14(26)8-15(27)9-16(28)10-17(29)11-18(30)12-20(32)40-7-6-24-19(31)4-5-25-22(34)21(33)23(2,3)13-38-39(35,36)37/h9-11,20-21,27-29,32-33,35-37,39H,4-8,12-13H2,1-3H3,(H,24,31)(H,25,34)/b15-9-,16-10-,17-11-/t20-,21+/m1/s1
定義日:2019-08-22
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:(2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R},4~{Z},6~{Z},8~{Z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4-[tris(oxidanyl)-$l^{5}-phosphanyl]oxy-butanamide
H88
H88
表記:~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
組成式:C29 H26 N4 O5 S
SMILES:Cc1ccc(cc1NC(=O)CCO)N2C(=O)C=Cc3cnc4cc(ccc4c23)c5ccc(N[S](C)(=O)=O)cc5
InChi:InChI=1S/C29H26N4O5S/c1-18-3-10-23(16-25(18)31-27(35)13-14-34)33-28(36)12-7-21-17-30-26-15-20(6-11-24(26)29(21)33)19-4-8-22(9-5-19)32-39(2,37)38/h3-12,15-17,32,34H,13-14H2,1-2H3,(H,31,35)
定義日:2018-11-23
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
UGD
UGD
表記:N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
組成式:C15 H14 N4 O3
SMILES:n1cncc(c1)CC(Nc3cccc(OC2NC(C2)=O)c3)=O
InChi:InChI=1S/C15H14N4O3/c20-13(4-10-7-16-9-17-8-10)18-11-2-1-3-12(5-11)22-15-6-14(21)19-15/h1-3,5,7-9,15H,4,6H2,(H,18,20)(H,19,21)/t15-/m1/s1
定義日:2020-05-18
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
UGG
UGG
表記:2-(isoquinolin-4-yl)-N-phenylacetamide
組成式:C17 H14 N2 O
SMILES:N(c1ccccc1)C(=O)Cc2c3c(cnc2)cccc3
InChi:InChI=1S/C17H14N2O/c20-17(19-15-7-2-1-3-8-15)10-14-12-18-11-13-6-4-5-9-16(13)14/h1-9,11-12H,10H2,(H,19,20)
定義日:2020-05-18
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-(isoquinolin-4-yl)-N-phenylacetamide
UGM
UGM
表記:2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide
組成式:C13 H10 N4 O
SMILES:N#Cc1cncc(c1)CC(=O)Nc2cccnc2
InChi:InChI=1S/C13H10N4O/c14-6-11-4-10(7-16-8-11)5-13(18)17-12-2-1-3-15-9-12/h1-4,7-9H,5H2,(H,17,18)
定義日:2020-05-18
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide
UGP
UGP
表記:2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide
組成式:C15 H13 N3 O
SMILES:N(C(Cc1cccc(C#N)c1)=O)c2cnccc2C
InChi:InChI=1S/C15H13N3O/c1-11-5-6-17-10-14(11)18-15(19)8-12-3-2-4-13(7-12)9-16/h2-7,10H,8H2,1H3,(H,18,19)
定義日:2020-05-18
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide
UGS
UGS
表記:N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide
組成式:C18 H16 N2 O2
SMILES:N(C(=O)Cc2cc1c(cccc1)cc2)c3cc(ccn3)OC
InChi:InChI=1S/C18H16N2O2/c1-22-16-8-9-19-17(12-16)20-18(21)11-13-6-7-14-4-2-3-5-15(14)10-13/h2-10,12H,11H2,1H3,(H,19,20,21)
定義日:2020-05-18
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide

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件を2024-09-04に公開中

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