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A4S
A4S
表記:(2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate
組成式:C16 H25 N O7 P2
SMILES:O=P(O)(O)OP(=O)(O)OC/C=C(C)CC/C=C(/CNc1ccccc1)C
InChi:InChI=1S/C16H25NO7P2/c1-14(11-12-23-26(21,22)24-25(18,19)20)7-6-8-15(2)13-17-16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3,(H,21,22)(H2,18,19,20)/b14-11+,15-8+
別名:anilinogeranyl diphosphate
定義日:2014-11-04
最終更新日:2020-06-17
公開日:2015-05-06
識別子（ID）:(2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate
A54
A54
表記:2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile
組成式:C16 H15 Cl N2 O
SMILES:NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2
InChi:InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
別名:AR-C141954
定義日:2010-12-19
最終更新日:2020-06-17
識別子（ID）:2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile
A5F
A5F
表記:N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide
組成式:C20 H23 N3 O4
SMILES:CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO
InChi:InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1
別名:ACHN-975
定義日:2018-10-02
最終更新日:2020-06-17
公開日:2019-01-30
識別子（ID）:~{N}-[(2~{S})-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
A5L
A5L
表記:9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
組成式:C10 H13 F N5 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O
InChi:InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5+,7-,10-/m1/s1
別名:2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHATE
定義日:2009-10-21
最終更新日:2020-06-17
識別子（ID）:9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
A6G
A6G
表記:2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol
組成式:C11 H16 N5 O8 P
SMILES:O=P(O)(O)OCC3OCC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C11H16N5O8P/c12-11-14-9-6(10(19)15-11)13-3-16(9)4-1-23-5(8(18)7(4)17)2-24-25(20,21)22/h3-5,7-8,17-18H,1-2H2,(H2,20,21,22)(H3,12,14,15,19)/t4-,5-,7+,8-/m1/s1
別名:((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
定義日:2010-08-26
最終更新日:2020-06-17
識別子（ID）:2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol
A70
A70
表記:N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide
組成式:C42 H70 N6 O5
SMILES:O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)Cc4ccccc4
InChi:InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1
別名:A70450
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:(2S,4S,5S)-5-{[(2S)-2-{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanamide
J71
J71
表記:4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
組成式:C12 H13 N5 O5 S
SMILES:O=S(=O)(N)c1ccc(cc1)CNc2ncnc(OC)c2[N+]([O-])=O
InChi:InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
別名:4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
定義日:2010-04-22
最終更新日:2020-06-17
識別子（ID）:4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
J76
J76
表記:(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide
組成式:C33 H56 N2 O10
SMILES:CCCCCCCC(NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)Nc2ccc(cc2)CCCCC)=O
InChi:InChI=1S/C33H56N2O10/c1-3-5-7-8-10-14-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)13-11-15-27(38)34-23-18-16-22(17-19-23)12-9-6-4-2/h16-19,24-26,29-33,36-37,40-43H,3-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1
別名:aGSA[8,P5p]
定義日:2018-01-19
最終更新日:2020-06-17
公開日:2019-01-30
識別子（ID）:(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
J78
J78
表記:(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE
組成式:C22 H29 N3 O3
SMILES:O=C(OCC)c3ccc(OCCCC2CCN(c1nnc(cc1)C)CC2)cc3
InChi:InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
別名:R78206
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate
A7S
A7S
表記:1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
組成式:C20 H23 F N2 O3 S
SMILES:c1(cc(F)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChi:InChI=1S/C20H23FN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3
別名:AMF1beta
定義日:2017-07-10
最終更新日:2020-06-17
公開日:2017-11-15
識別子（ID）:1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
A86
A86
表記:(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate
組成式:C42 H58 O6
SMILES:CC(=C/C=C/C=C(/C=C/C=C(C)C(=O)CC12C(C)(CC(O)CC1(C)O2)C)C)[C@H]=C[C@H]=C([C@H]=C=C3C(C)(C)CC(CC3(O)C)OC(=O)C)C
InChi:InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1
別名:Fucoxanthin
定義日:2018-10-17
最終更新日:2020-06-17
公開日:2019-02-06
識別子（ID）:(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate
A8B
A8B
表記:N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE
組成式:C30 H36 N4
SMILES:n2c1c(cccc1)c(cc2)NCCCCCCCCNc3c5c(nc4c3CCCC4)cccc5
InChi:InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)
別名:TACRINE(8)-4-AMINOQUINOLINE
定義日:2003-02-15
最終更新日:2020-06-17
識別子（ID）:N-quinolin-4-yl-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
3GO
3GO
表記:4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le
組成式:C28 H26 N8 O4
SMILES:N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O
InChi:InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1
別名:5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
定義日:2009-01-28
最終更新日:2020-06-17
識別子（ID）:5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
3GY
3GY
表記:(2R)-butan-2-ylbenzene
組成式:C10 H14
SMILES:c1ccccc1C(CC)C
InChi:InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1
別名:sec-Butylbenzene
定義日:2014-08-18
最終更新日:2020-06-17
公開日:2015-04-01
識別子（ID）:(2R)-butan-2-ylbenzene
3H4
3H4
表記:(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate
組成式:C31 H45 N3 O7
SMILES:O=C(OC(CC=C/C)C/C=CNC(=O)C(NC(=O)C=C/C=CC(=CC(C)C1OC(=O)C(OC)=CC1)C)C(C)(C)C)N
InChi:InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1
別名:PM060184
定義日:2014-08-19
最終更新日:2020-06-17
公開日:2014-09-03
識別子（ID）:(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate
3HA
3HA
表記:3-HYDROXYANTHRANILIC ACID
組成式:C7 H7 N O3
SMILES:O=C(O)c1cccc(O)c1N
InChi:InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
別名:2-AMINO-3-HYDROXYBENZOIC ACID
定義日:2004-08-16
最終更新日:2020-06-17
識別子（ID）:2-amino-3-hydroxybenzoic acid
3HC
3HC
表記:3-HYDROXYBUTANOYL-COENZYME A
組成式:C25 H42 N7 O18 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)C
InChi:InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
別名:3-HYDROXYBUTYRYL-COENZYME A
定義日:2000-05-31
最終更新日:2020-06-17
識別子（ID）:S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3S)-3-hydroxybutanethioate (non-preferred name)
3HM
3HM
表記:5-hydroxy-6-methylpyridine-3-carboxylic acid
組成式:C7 H7 N O3
SMILES:O=C(O)c1cnc(c(O)c1)C
InChi:InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)
別名:2-methyl-3-hydroxypyridine-5-carboxylic acid
定義日:2009-03-25
最終更新日:2020-06-17
識別子（ID）:5-hydroxy-6-methylpyridine-3-carboxylic acid
JAN
JAN
表記:6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE
組成式:C27 H22 Cl2 N4 O
SMILES:Clc1cccc(c1)C=3c2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc(Cl)cc5
InChi:InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
別名:R115777
定義日:2004-02-18
最終更新日:2020-06-17
識別子（ID）:6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one
3J8
3J8
表記:5-methylphenazin-1(5H)-one
組成式:C13 H10 N2 O
SMILES:O=C3C2=Nc1c(cccc1)N(C2=CC=C3)C
InChi:InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3
別名:Pyocyanin
定義日:2009-09-25
最終更新日:2020-06-17
識別子（ID）:5-methylphenazin-1(5H)-one
3JD
3JD
表記:2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
組成式:C19 H20 N4 O
SMILES:O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
InChi:InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
別名:Niraparib
定義日:2014-08-26
最終更新日:2020-06-17
公開日:2015-09-09
識別子（ID）:2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
3JL
3JL
表記:3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
組成式:C12 H12 O6
SMILES:O=C(O)c1cccc(c1C(=O)O)CCCC(=O)O
InChi:InChI=1S/C12H12O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)(H,17,18)
別名:3-carboxypropyl-phthalic acid
定義日:2014-08-27
最終更新日:2020-06-17
公開日:2014-12-10
識別子（ID）:3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
3JM
3JM
表記:3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
組成式:C11 H10 O6
SMILES:O=C(O)c1cccc(c1C(=O)O)CCC(=O)O
InChi:InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
別名:3-carboxy-ethyl-phthalic acid
定義日:2014-08-27
最終更新日:2020-06-17
公開日:2014-12-10
識別子（ID）:3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
3K8
3K8
表記:(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline
組成式:C24 H27 N O3
SMILES:O(c2ccc1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C5)C
InChi:InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1
別名:Cryptopleurine
定義日:2014-09-01
最終更新日:2020-06-17
公開日:2014-10-22
識別子（ID）:(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline
3KA
3KA
表記:1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione
組成式:C9 H13 N2 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
InChi:InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
別名:L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
定義日:2014-09-03
最終更新日:2020-06-17
公開日:2015-05-06
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione

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件を2025-07-09に公開中

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