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5B4
5B4
表記:N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide
組成式:C26 H20 F3 N5 O3
SMILES:c3(c(Oc2cc(c1cn(C)nc1)ncc2)cc(c(c3)NC(C5(C(Nc4ccc(F)cc4)=O)CC5)=O)F)F
InChi:InChI=1S/C26H20F3N5O3/c1-34-14-15(13-31-34)21-10-18(6-9-30-21)37-23-12-19(28)22(11-20(23)29)33-25(36)26(7-8-26)24(35)32-17-4-2-16(27)3-5-17/h2-6,9-14H,7-8H2,1H3,(H,32,35)(H,33,36)
別名:ALTIRATINIB ANALOG DP-4157
定義日:2015-08-31
最終更新日:2020-06-17
公開日:2016-08-31
識別子（ID）:N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
5BT
5BT
表記:5-bromo-2'-deoxycytidine
組成式:C9 H12 Br N3 O4
SMILES:BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)CO)N
InChi:InChI=1S/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
別名:5-bromo-2'-doxy-D-cytidine
定義日:2011-01-25
最終更新日:2020-06-17
識別子（ID）:5-bromo-2'-deoxycytidine
5CY
5CY
表記:1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3H-indolium
組成式:C31 H39 N2 O2
SMILES:OCCC[N+]=2c1ccccc1C(C=2C=CC=CC=C4N(c3ccccc3C4(C)C)CCCO)(C)C
InChi:InChI=1S/C31H39N2O2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-35/h5-11,14-19,34-35H,12-13,20-23H2,1-4H3/q+1
別名:N,N'-(dipropyl)-tetramethylindodicarbocyanine
定義日:2013-04-17
最終更新日:2020-06-17
識別子（ID）:1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-3H-indolium
5FC
5FC
表記:5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
組成式:C10 H14 N3 O8 P
SMILES:O=CC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N
InChi:InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
別名:2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE
定義日:2004-04-06
最終更新日:2020-06-17
識別子（ID）:2'-deoxy-5-formylcytidine 5'-(dihydrogen phosphate)
5G9
5G9
表記:4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
組成式:C17 H11 Cl N4 S
SMILES:n1c(ccc2ncccc12)c4c(c3cc(Cl)ccc3)nc(N)s4
InChi:InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)
別名:GW780159X
定義日:2015-09-22
最終更新日:2020-06-17
公開日:2015-09-30
識別子（ID）:4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
5H5
5H5
表記:(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide
組成式:C19 H22 N6 O3
SMILES:C(=O)(C(C)Oc4ccc3c1n(cc(n1)c2n(C(C)C)ncn2)CCOc3c4)N
InChi:InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1
別名:GDC-0326
定義日:2015-09-24
最終更新日:2020-06-17
公開日:2016-01-27
識別子（ID）:(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide
5HM
5HM
表記:5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
組成式:C10 H16 N3 O9 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)C(O)C2O
InChi:InChI=1S/C10H16N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1,5-7,9,14-16H,2-3H2,(H2,11,12,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
別名:5-hydroxymethylcytidine 5'-monophosphate
定義日:2014-01-22
最終更新日:2020-06-17
公開日:2014-06-25
識別子（ID）:5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
5HN
5HN
表記:5-hydroxypyridine-3-carboxylic acid
組成式:C6 H5 N O3
SMILES:O=C(O)c1cncc(O)c1
InChi:InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)
別名:5-Hydroxynicotinic Acid
定義日:2012-10-01
最終更新日:2020-06-17
公開日:2013-09-18
識別子（ID）:5-hydroxypyridine-3-carboxylic acid
5HV
5HV
表記:N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide
組成式:C36 H38 F4 N4 O2 S
SMILES:CCN(CC)CCN(Cc2ccc(c1ccc(C(F)(F)F)cc1)cc2)C(=O)CN3C(=NC(C4=C3CCC4)=O)SCc5ccc(cc5)F
InChi:InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
別名:Darapladib
定義日:2015-09-28
最終更新日:2020-06-17
公開日:2016-06-15
識別子（ID）:N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide
5ID
5ID
表記:(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL
組成式:C11 H13 I N4 O4
SMILES:Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
InChi:InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
別名:5-IODOTUBERCIDIN
定義日:2005-10-16
最終更新日:2020-06-17
識別子（ID）:5-iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
5IQ
5IQ
表記:ISOQUINOLIN-5-AMINE
組成式:C9 H8 N2
SMILES:n2ccc1c(cccc1N)c2
InChi:InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
別名:5-AMINOISOQUINOLINE
定義日:2005-11-18
最終更新日:2020-06-17
識別子（ID）:isoquinolin-5-amine
5J6
5J6
表記:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
組成式:C20 H18 Br F N4 O3 S
SMILES:Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4
InChi:InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3
別名:NVR10-001E2
定義日:2015-09-29
最終更新日:2020-06-17
公開日:2015-12-09
識別子（ID）:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
5JK
5JK
表記:7alpha-hydroxycholesterol
組成式:C27 H46 O2
SMILES:CC34CCC2C1(CCC(O)CC1=CC(C2C3CCC4C(C)CCCC(C)C)O)C
InChi:InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
別名:(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
定義日:2015-10-02
最終更新日:2020-06-17
公開日:2016-04-13
識別子（ID）:(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
5JO
5JO
表記:2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
組成式:C13 H16 N5 O7 P
SMILES:O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O
InChi:InChI=1S/C13H16N5O7P/c1-2-3-23-10-9(19)7(4-24-26(20,21)22)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1
別名:2'-Propargyl-Adenosine
定義日:2015-10-02
最終更新日:2020-06-17
公開日:2015-12-02
識別子（ID）:2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
5KO
5KO
表記:(3R)-3-hydroxybutanal
組成式:C4 H8 O2
SMILES:O=CCC(C)O
InChi:InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
別名:Faropenem adduct
定義日:2015-10-13
最終更新日:2020-06-17
公開日:2016-10-26
識別子（ID）:(3R)-3-hydroxybutanal
5KY
5KY
表記:2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
組成式:C16 H14 F3 N3 O3
SMILES:c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O
InChi:InChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25)
別名:BF174
定義日:2015-10-15
最終更新日:2020-06-17
公開日:2016-10-26
識別子（ID）:2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
5L8
5L8
表記:(2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
組成式:C14 H15 Cl2 N3 O
SMILES:O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
InChi:InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m1/s1
別名:R-desthio-prothioconazole
定義日:2015-10-19
最終更新日:2020-06-17
公開日:2016-02-10
識別子（ID）:(2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
388
388
表記:(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID
組成式:C16 H12 Br Cl F N O4
SMILES:Brc1cc(F)c(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
別名:IDD388
定義日:2006-10-05
最終更新日:2020-06-17
識別子（ID）:{2-[(4-bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
38O
38O
表記:4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one
組成式:C21 H21 F N6 O
SMILES:Fc1cccc2c1C(N)=C(C(=O)N2)c4nc5cc(N3CCN(C)CC3)ccc5n4
InChi:InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
別名:Dovitinib
定義日:2014-07-09
最終更新日:2020-06-17
公開日:2014-09-24
識別子（ID）:4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one
38S
38S
表記:1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
組成式:C10 H14 N2 O4
SMILES:O=C1NC(=O)N(C=C1C)C2OC(CC2)CO
InChi:InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
別名:3'-deoxy thymidine
定義日:2014-07-08
最終更新日:2020-06-17
公開日:2014-07-23
識別子（ID）:1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
393
393
表記:(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
組成式:C16 H13 Cl N2 O6
SMILES:O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2cccc([N+]([O-])=O)c2
InChi:InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
別名:IDD393
定義日:2006-10-05
最終更新日:2020-06-17
識別子（ID）:{5-chloro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
3AA
3AA
表記:3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE
組成式:C20 H29 N7 O16 P3
SMILES:Nc1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C20H28N7O16P3/c21-9-2-1-3-26(4-9)19-15(30)13(28)10(40-19)5-38-45(34,35)43-46(36,37)39-6-11-14(29)16(42-44(31,32)33)20(41-11)27-8-25-12-17(22)23-7-24-18(12)27/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6,21H2,(H5-,22,23,24,31,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
別名:ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
定義日:2000-06-27
最終更新日:2020-06-17
識別子（ID）:[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
3AM
3AM
表記:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3O)CO
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
別名:3'-AMP
定義日:2008-01-23
最終更新日:2020-06-17
識別子（ID）:3'-adenylic acid
3AX
3AX
表記:1H-pyrazol-5-amine
組成式:C3 H5 N3
SMILES:n1ccc(N)n1
InChi:InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)
別名:3-Aminopyrazole
定義日:2013-10-23
最終更新日:2020-06-17
公開日:2013-11-06
識別子（ID）:1H-pyrazol-5-amine
3B5
3B5
表記:AIK-18/51
組成式:C30 H38 N9 O4 S
SMILES:O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c4cc(NC(=O)c3cc(NC(=O)c2cccnc2)cn3C)cn4C
InChi:InChI=1S/C30H37N9O4S/c1-18(2)25-24(29(43)32-11-8-12-37(3)4)35-30(44-25)36-28(42)23-14-21(17-39(23)6)34-27(41)22-13-20(16-38(22)5)33-26(40)19-9-7-10-31-15-19/h7,9-10,13-18H,8,11-12H2,1-6H3,(H,32,43)(H,33,40)(H,34,41)(H,35,36,42)/p+1
別名:N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol- 2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium
定義日:2014-07-17
最終更新日:2020-06-17
公開日:2014-07-30
識別子（ID）:N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium

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件を2024-07-31に公開中

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