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URD
URD
表記:1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMETHYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE
組成式:C10 H13 N O6
SMILES:O=C1C=CN(C(=O)C1)C2OC(C(O)C2O)CO
InChi:InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1
別名:3-DEAZAURIDINE
定義日:2005-04-08
最終更新日:2021-03-01
識別子（ID）:1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione
X1E
X1E
表記:(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
組成式:C8 H12 N2 O3 S
SMILES:O=C(O)C1N2C(=O)C(N)C2SC1(C)C
InChi:InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
別名:6-AMINOPENICILLANIC ACID
定義日:2009-12-23
最終更新日:2021-03-01
識別子（ID）:(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
5OA
5OA
表記:5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine
組成式:C16 H19 Cl2 N5
SMILES:C[CH]1CN(C[CH](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
InChi:InChI=1S/C16H19Cl2N5/c1-9-7-23(8-10(2)21-9)16-20-6-12(15(19)22-16)11-4-3-5-13(17)14(11)18/h3-6,9-10,21H,7-8H2,1-2H3,(H2,19,20,22)/t9-,10+
別名:SHP836
定義日:2015-10-29
最終更新日:2021-03-01
公開日:2016-07-06
識別子（ID）:5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine
TKT
TKT
表記:(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE
組成式:C17 H20 N2 O2
SMILES:O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
InChi:InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
別名:TROPISETRON
定義日:2009-07-08
最終更新日:2021-03-01
識別子（ID）:(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate
RIT
RIT
表記:RITONAVIR
組成式:C37 H48 N6 O5 S2
SMILES:O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
InChi:InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
別名:A-84538
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
RIV
RIV
表記:5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
組成式:C19 H18 Cl N3 O5 S
SMILES:O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4
InChi:InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
別名:Rivaroxaban
定義日:2008-10-24
最終更新日:2021-03-01
識別子（ID）:5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
XYM
XYM
表記:(2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid
組成式:C5 H6 O5 S
SMILES:OC(=O)CSC=C(O)C(O)=O
InChi:InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/b3-1-
別名:(2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid
定義日:2010-02-05
最終更新日:2021-03-01
識別子（ID）:(Z)-3-(carboxymethylsulfanyl)-2-hydroxy-prop-2-enoic acid
5OJ
5OJ
表記:4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide
組成式:C17 H18 N2 O4
SMILES:OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2
InChi:InChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)
別名:HPOB
定義日:2015-10-29
最終更新日:2021-03-01
公開日:2016-07-27
識別子（ID）:4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide
XYN
XYN
表記:3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid
組成式:C5 H6 O5 S
SMILES:OC(=O)CSCC(=O)C(O)=O
InChi:InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
別名:3-(carboxymethylthio)-2-oxopropanoic acid
定義日:2010-02-05
最終更新日:2021-03-01
識別子（ID）:3-(carboxymethylsulfanyl)-2-oxo-propanoic acid
T6A
T6A
表記:N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE-5'-MONOPHOSPHATE
組成式:C15 H21 N6 O11 P
SMILES:O=C(O)C(NC(=O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(O)C
InChi:InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6-,7+,9-,10-,13-/m1/s1
別名:N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name)
RJ1
RJ1
表記:N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
組成式:C9 H9 Cl F3 N5
SMILES:Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)(F)F
InChi:InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
別名:2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene
定義日:2008-06-17
最終更新日:2021-03-01
識別子（ID）:N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
XYQ
XYQ
表記:(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE
組成式:C17 H25 N5 O15 P2
SMILES:O=C(OC1OC(C(O)C1O)COP(=O)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
InChi:InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
別名:ACETYL-RIBOSYL-ADP
定義日:2006-07-13
最終更新日:2021-03-01
識別子（ID）:(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl acetate (non-preferred name)
V7G
V7G
表記:N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C30 H35 N5 O5 S
SMILES:C(C(NC(=O)C(NC(c2cc1c(OC)cccc1n2)=O)CC(C)C)CC3CCNC3=O)(c5nc4c(cccc4)s5)O
InChi:InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1
別名:GRL-024-20
定義日:2020-07-13
最終更新日:2021-03-01
公開日:2020-08-19
識別子（ID）:N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SCK
SCK
表記:2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)
組成式:C14 H30 N2 O4
SMILES:O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C
InChi:InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
別名:SUCCINYLDICHOLINE
定義日:2006-06-14
最終更新日:2021-03-01
識別子（ID）:2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)
SRG
SRG
表記:(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid
組成式:C24 H39 N5 O6
SMILES:O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C
InChi:InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1
別名:Syringolin A
定義日:2007-11-20
最終更新日:2021-03-01
識別子（ID）:N-{[(1S)-2-methyl-1-{[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
T6F
T6F
表記:2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol
組成式:C18 H32 N4 O16 P3 S
SMILES:O=P(O)(O)OCC(O)C(O)C(O)C(O)(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO
InChi:InChI=1S/C18H31N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12,14-15,23-27H,3-4,6-8H2,1-2H3,(H6-,19,20,21,28,29,30,31,32,33,34,35)/p+1/t12-,14-,15+,18+/m1/s1
別名:D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
定義日:2007-10-26
最終更新日:2021-03-01
識別子（ID）:2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol
SRO
SRO
表記:SEROTONIN
組成式:C10 H12 N2 O
SMILES:Oc1cc2c(cc1)ncc2CCN
InChi:InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
別名:3-(2-AMINOETHYL)-1H-INDOL-5-OL
定義日:2007-07-11
最終更新日:2021-03-01
識別子（ID）:3-(2-aminoethyl)-1H-indol-5-ol
W33
W33
表記:5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
組成式:C18 H21 Cl N2 O3
SMILES:Clc2c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3
InChi:InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
別名:COMPOUND VII
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
UEP
UEP
表記:6-ethyluridine 5'-phosphate
組成式:C11 H17 N2 O9 P
SMILES:O=C1NC(=O)N(C(=C1)CC)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C11H17N2O9P/c1-2-5-3-7(14)12-11(17)13(5)10-9(16)8(15)6(22-10)4-21-23(18,19)20/h3,6,8-10,15-16H,2,4H2,1H3,(H,12,14,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
別名:6-ethyl-UMP
定義日:2008-10-23
最終更新日:2021-03-01
識別子（ID）:6-ethyluridine 5'-(dihydrogen phosphate)
US2
US2
表記:2'-deoxy-5-(methylsulfanyl)uridine 5'-(dihydrogen phosphate)
組成式:C10 H15 N2 O8 P S
SMILES:O=C1NC(=O)N(C=C1SC)C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C10H15N2O8PS/c1-22-7-3-12(10(15)11-9(7)14)8-2-5(13)6(20-8)4-19-21(16,17)18/h3,5-6,8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,8+/m0/s1
別名:5-SMe-deoxyuridine-5'-phosphate
定義日:2009-06-10
最終更新日:2021-03-01
識別子（ID）:2'-deoxy-5-(methylsulfanyl)uridine 5'-(dihydrogen phosphate)
SCV
SCV
表記:N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE
組成式:C14 H22 N2 O8 S
SMILES:O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(=O)S
InChi:InChI=1S/C14H22N2O8S/c1-6(2)10(12(20)21)24-13(22)9(14(23)25)16-8(17)5-3-4-7(15)11(18)19/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,23,25)/t7-,9+,10+/m0/s1
別名:L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE
定義日:2001-04-20
最終更新日:2021-03-01
識別子（ID）:N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylcarbonyl)ethyl]-6-oxo-L-lysine
US3
US3
表記:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one
組成式:C10 H15 N2 O7 P Se
SMILES:O=P(O)(O)OCC2OC(N1C(=NC(=O)C(=C1)C)[SeH])CC2O
InChi:InChI=1S/C10H15N2O7PSe/c1-5-3-12(10(21)11-9(5)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,11,14,21)(H2,15,16,17)/t6-,7+,8+/m0/s1
別名:2-Se-Thymidine-5'-phosphate
定義日:2009-06-15
最終更新日:2021-03-01
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one
US5
US5
表記:1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimidin-2(1H)-one
組成式:C9 H13 N2 O8 P Se
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C([SeH])C=C1)C(O)C2O
InChi:InChI=1S/C9H13N2O8PSe/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
別名:4-Se-ribouridine-5'-phosphate
定義日:2009-07-17
最終更新日:2021-03-01
識別子（ID）:1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimidin-2(1H)-one
RXT
RXT
表記:(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
組成式:C17 H18 N6
SMILES:N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
InChi:InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
別名:Ruxolitinib
定義日:2014-07-31
最終更新日:2021-03-01
公開日:2014-09-17
識別子（ID）:(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
5P2
5P2
表記:3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
組成式:C24 H20 F3 N7 O3 S2
SMILES:CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F
InChi:InChI=1S/C24H20F3N7O3S2/c1-2-33-12-17(13-33)34-20(7-8-30-34)19-10-16(24(25,26)27)3-5-22(19)37-21-6-4-18(9-15(21)11-28)39(35,36)32-23-29-14-31-38-23/h3-10,14,17H,2,12-13H2,1H3,(H,29,31,32)
別名:GX-936
定義日:2015-11-03
最終更新日:2021-03-01
公開日:2015-12-23
識別子（ID）:3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

223790

件を2024-08-14に公開中

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