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NPS
NPS
表記:(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
組成式:C14 H14 O3
SMILES:O=C(O)C(c1ccc2c(c1)ccc(OC)c2)C
InChi:InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
別名:NAPROXEN
定義日:2007-10-04
最終更新日:2020-06-17
識別子（ID）:(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
24B
24B
表記:(2,4-DIFLUOROPHENYL)METHANOL
組成式:C7 H6 F2 O
SMILES:Fc1cc(F)ccc1CO
InChi:InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
別名:2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE
定義日:2003-09-11
最終更新日:2020-06-17
識別子（ID）:(2,4-difluorophenyl)methanol
TBU
TBU
表記:TERTIARY-BUTYL ALCOHOL
組成式:C4 H10 O
SMILES:OC(C)(C)C
InChi:InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
別名:2-METHYL-2-PROPANOL
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:2-methylpropan-2-ol
UX9
UX9
表記:methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
組成式:C42 H49 N5 O6
SMILES:O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc2)CCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C
InChi:InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
定義日:2011-10-20
最終更新日:2020-05-30
公開日:2012-11-02
識別子（ID）:methyl [(1S)-1-{[2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-(4-pyridin-4-ylbenzyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name)
55B
55B
表記:4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
組成式:C11 H14 O4
SMILES:COc1cc(cc(c1O)OC)C=CCO
InChi:InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
別名:Sinapyl alcohol
定義日:2015-07-27
最終更新日:2020-05-26
公開日:2015-09-16
識別子（ID）:4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
SFH
SFH
表記:5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine
組成式:C16 H17 N7 O7 S
SMILES:C3(n1c2c(nc1)c(N)ncn2)OC(C(C3O)O)COS(NC(c4cnccc4)=O)(=O)=O
InChi:InChI=1S/C16H17N7O7S/c17-13-10-14(20-6-19-13)23(7-21-10)16-12(25)11(24)9(30-16)5-29-31(27,28)22-15(26)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,16,24-25H,5H2,(H,22,26)(H2,17,19,20)/t9-,11-,12-,16-/m1/s1
定義日:2019-10-09
最終更新日:2020-01-03
公開日:2020-01-08
識別子（ID）:5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine
NUJ
NUJ
表記:trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol
組成式:C11 H17 N3 O
SMILES:N(c1nc(C)nc(c1)C)(C)C2CC(C2)O
InChi:InChI=1S/C11H17N3O/c1-7-4-11(13-8(2)12-7)14(3)9-5-10(15)6-9/h4,9-10,15H,5-6H2,1-3H3/t9-,10-
定義日:2019-05-28
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol
K34
K34
表記:5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole
組成式:C5 H4 N4 S
SMILES:n1c(ncn1)c2nccs2
InChi:InChI=1S/C5H4N4S/c1-2-10-5(6-1)4-7-3-8-9-4/h1-3H,(H,7,8,9)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole
VOH
VOH
表記:Veratryl alcohol
組成式:C9 H12 O3
SMILES:COc1ccc(CO)cc1OC
InChi:InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3
定義日:2017-09-27
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:(3,4-dimethoxyphenyl)methanol
A3R
A3R
表記: Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol
組成式:C15 H24 N6 O11 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)CN4)[CH](O)[CH]3O
InChi:InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1
定義日:2018-03-23
最終更新日:2018-11-23
公開日:2018-11-28
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},4~{R})-4-oxidanylpyrrolidin-2-yl]methyl hydrogen phosphate
7L1
7L1
表記:S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate
組成式:C23 H38 N7 O17 P3 S
SMILES:C(COP(OP(OCC1C(O)C(C(O1)n2cnc3c2ncnc3N)OP(O)(O)=O)(O)=O)(O)=O)(C)(C)C(C(=O)NCCC(NCCSC(C)=O)=O)O
InChi:InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-16(33)17(46-48(36,37)38)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
定義日:2016-11-07
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate
EQG
EQG
表記:benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
組成式:C37 H55 N7 O7
SMILES:C(NC(CCON/C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O
InChi:InChI=1S/C37H55N7O7/c1-25(2)22-30(31(45)23-32(46)40-20-18-26-12-6-3-7-13-26)41-35(48)33(28-16-10-5-11-17-28)43-34(47)29(19-21-51-44-36(38)39)42-37(49)50-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,25,28-31,33,45H,5,10-11,16-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H4,38,39,44)/t29-,30-,31-,33-/m0/s1
定義日:2018-01-26
最終更新日:2018-06-08
公開日:2018-06-13
識別子（ID）:benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
EZN
EZN
表記:[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine
組成式:C15 H13 Cl N2
SMILES:NCc1cc(Cl)cc(c1)c2cccc3[nH]ccc23
InChi:InChI=1S/C15H13ClN2/c16-12-7-10(9-17)6-11(8-12)13-2-1-3-15-14(13)4-5-18-15/h1-8,18H,9,17H2
定義日:2018-05-11
最終更新日:2018-05-18
公開日:2018-05-23
識別子（ID）:[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine
7DH
7DH
表記:(3E)-5-hydroxy-2-oxopent-3-enoic acid
組成式:C5 H6 O4
SMILES:C(O)C=CC(C(=O)O)=O
InChi:InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h1-2,6H,3H2,(H,8,9)/b2-1+
定義日:2016-10-10
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:(3E)-5-hydroxy-2-oxopent-3-enoic acid
7XR
7XR
表記:9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
組成式:C27 H32 N8
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2
InChi:InChI=1S/C27H32N8/c1-33-15-17-34(18-16-33)22-13-11-21(12-14-22)29-26-28-19-24-25(32-26)35(23-9-5-6-10-23)27(31-24)30-20-7-3-2-4-8-20/h2-4,7-8,11-14,19,23H,5-6,9-10,15-18H2,1H3,(H,30,31)(H,28,29,32)
定義日:2017-02-06
最終更新日:2018-02-02
公開日:2018-02-07
識別子（ID）:9-cyclopentyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine
AO4
AO4
表記:2-chloropyridine-4-carboxylic acid
組成式:C6 H4 Cl N O2
SMILES:C(c1ccnc(c1)Cl)(O)=O
InChi:InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
定義日:2017-07-20
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:2-chloropyridine-4-carboxylic acid
A8K
A8K
表記:4-(4-hydroxyphenyl)sulfanylphenol
組成式:C12 H10 O2 S
SMILES:Oc1ccc(Sc2ccc(O)cc2)cc1
InChi:InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
定義日:2017-08-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:4-(4-hydroxyphenyl)sulfanylphenol
7WO
7WO
表記:2-hydroxynaphthalene-1-carbaldehyde
組成式:C11 H8 O2
SMILES:c2ccc1c(C=O)c(ccc1c2)O
InChi:InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
定義日:2016-12-09
最終更新日:2017-02-10
公開日:2017-02-15
識別子（ID）:2-hydroxynaphthalene-1-carbaldehyde
6EJ
6EJ
表記:(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
組成式:C24 H26 F N5 O3
SMILES:c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F
InChi:InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1
定義日:2016-03-23
最終更新日:2016-05-20
公開日:2016-05-25
識別子（ID）:(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
ZND
ZND
表記:Zinc (II) Deuteroporphyrin IX
組成式:C30 H28 N4 O4 Zn
SMILES:O=C(O)CCc1c(c2C=C5C(=CC=4C=C7C(=CC6=CC8=N3C(=Cc1n2[Zn]3(N=45)N67)C(=C8C)CCC(=O)O)C)C)C
InChi:InChI=1S/C30H30N4O4.Zn/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
定義日:2014-07-30
最終更新日:2016-04-29
公開日:2016-05-04
識別子（ID）:[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]zinc
D8S
D8S
表記:benzo[g][1]benzothiole-2-carboxylic acid
組成式:C13 H8 O2 S
SMILES:OC(=O)c1sc2c(ccc3ccccc23)c1
InChi:InChI=1S/C13H8O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-7H,(H,14,15)
定義日:2016-03-14
最終更新日:2016-03-25
公開日:2016-03-30
識別子（ID）:benzo[g][1]benzothiole-2-carboxylic acid
60Y
60Y
表記:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
組成式:C22 H18 F N7 O S
SMILES:c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)C(=N)N4)sc5
InChi:InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
定義日:2016-01-12
最終更新日:2016-03-11
公開日:2016-03-16
識別子（ID）:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
48H
48H
表記:2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid
組成式:C17 H24 N6 O14 P2
SMILES:O=C(O)C/N=C(/C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h5-6,8-9,13-14,17,24,28-29H,2-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-7+/t8-,9-,13-,14-,17-/m1/s1
定義日:2015-02-12
最終更新日:2016-03-04
公開日:2016-03-09
識別子（ID）:(3R,5R,8R,10E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-10-en-13-oic acid 3,5-dioxide (non-preferred name)
MD9
MD9
表記:Magnesium deuteroporphyrin IX
組成式:C30 H28 Mg N4 O4
SMILES:O=C(O)CCC=1C2=Cc4c(c(c3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n34)(N5=6)N78)C)C)C)CCC(=O)O
InChi:InChI=1S/C30H30N4O4.Mg/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
定義日:2015-01-29
最終更新日:2015-05-15
公開日:2015-05-20
識別子（ID）:[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]magnesium
HQT
HQT
表記:2-hydroxyisoquinoline-1(2H)-thione
組成式:C9 H7 N O S
SMILES:S=C1c2ccccc2C=CN1O
InChi:InChI=1S/C9H7NOS/c11-10-6-5-7-3-1-2-4-8(7)9(10)12/h1-6,11H
定義日:2014-04-29
最終更新日:2015-03-06
公開日:2015-03-11
識別子（ID）:2-hydroxyisoquinoline-1(2H)-thione

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