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K21
K21
Name:4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
Formula:C25 H32 N2 O2 S
SMILES:O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4
InChi:InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
Synonyms:K201
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
5MD
5MD
Name:2'-deoxy-1-methyl-pseudouridine
Formula:C10 H14 N2 O5
SMILES:O=C1N(C=C(C(=O)N1)C2OC(CO)C(O)C2)C
InChi:InChI=1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Synonyms:5-METHYL-2'-DEOXYPSEUDOURIDINE
Definition date:2000-07-26
Last modified:2020-06-17
Identifier:(1R)-1,4-anhydro-2-deoxy-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-erythro-pentitol
5N7
5N7
Name:(13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide
Formula:C42 H56 N10 O6 S
SMILES:NC(=N)c1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1
InChi:InChI=1S/C42H56N10O6S/c43-40(44)32-12-6-31(7-13-32)28-45-41(55)36-26-29-8-14-33(15-9-29)46-38(53)18-20-51-22-24-52(25-23-51)21-19-39(54)47-34-16-10-30(11-17-34)27-37(42(56)48-36)50-59(57,58)49-35-4-2-1-3-5-35/h6-17,35-37,49-50H,1-5,18-28H2,(H3,43,44)(H,45,55)(H,46,53)(H,47,54)(H,48,56)/t36-,37+/m0/s1
Synonyms:MI-133
Definition date:2015-10-27
Last modified:2020-06-17
Release date:2016-07-13
5NA
5NA
Name:2-hydroxy-5-methyl naphthoic acid
Formula:C12 H10 O3
SMILES:O=C(O)c1c2c(ccc1O)c(ccc2)C
InChi:InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)
Synonyms:2-hydroxy-5-methylnaphthalene-1-carboxylic acid
Definition date:2009-07-10
Last modified:2020-06-17
Identifier:2-hydroxy-5-methylnaphthalene-1-carboxylic acid
K37
K37
Name:4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE
Formula:C8 H4 Br4 N2 S
SMILES:Brc2c1nc(SC)nc1c(Br)c(Br)c2Br
InChi:InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
Synonyms:S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
Definition date:2005-05-18
Last modified:2020-06-17
Identifier:4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-benzimidazole
5NK
5NK
Name:2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
Formula:C22 H30 N6 O
SMILES:Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1
InChi:InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)
Synonyms:JNJ-2408068
Definition date:2015-10-27
Last modified:2020-06-17
Release date:2015-12-09
Identifier:2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
5NP
5NP
Name:(9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one
Formula:C21 H15 Cl N4 O2
SMILES:Clc1ccc(cc1)[C]23N(CCN2C(=O)c4ccncc34)C(=O)c5cccnc5
InChi:InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m0/s1
Synonyms:BTA-9881
Definition date:2015-10-27
Last modified:2020-06-17
Release date:2015-12-09
Identifier:(9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one
K44
K44
Name:5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE
Formula:C10 H7 Br4 N3
SMILES:Brc1c2nc3n(c2c(Br)c(Br)c1Br)CCN3C
InChi:InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
Synonyms:N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
Definition date:2005-05-18
Last modified:2020-06-17
Identifier:5,6,7,8-tetrabromo-1-methyl-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
5OD
5OD
Name:6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine
Formula:C16 H19 Cl2 N5
SMILES:CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3Cl
InChi:InChI=1S/C16H19Cl2N5/c1-16(20)5-7-23(8-6-16)12-9-21-14(15(19)22-12)10-3-2-4-11(17)13(10)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
Synonyms:SHP099
Definition date:2015-10-29
Last modified:2020-06-17
Release date:2016-06-29
Identifier:6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine
5OP
5OP
Name:(5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID
Formula:C20 H30 O5
SMILES:O=C(O)CCC/C=C/CC1C(=O)CC(O)C1C=CC(=O)CCCCC
InChi:InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4?,13-12+
Synonyms:15-OXO-PGE2
Definition date:2003-11-11
Last modified:2020-06-17
Identifier:(8beta,13E)-11-hydroxy-9,15-dioxoprosta-5,13-dien-1-oic acid
5OY
5OY
Name:5-phosphono-L-norvaline
Formula:C5 H12 N O5 P
SMILES:N[CH](CCC[P](O)(O)=O)C(O)=O
InChi:InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/t4-/m0/s1
Synonyms:(2~{S})-2-azanyl-5-phosphono-pentanoic acid
Definition date:2015-11-02
Last modified:2020-06-17
Release date:2016-11-09
Identifier:(2~{S})-2-azanyl-5-phosphono-pentanoic acid
5OZ
5OZ
Name:2-methylpropanal
Formula:C4 H8 O
SMILES:CC(C)C=O
InChi:InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Synonyms:Isobutyraldehyde
Definition date:2015-11-03
Last modified:2020-06-17
Release date:2016-11-16
Identifier:2-methylpropanal
K4V
K4V
Name:4-nitrophenyl acetate
Formula:C8 H7 N O4
SMILES:c1(ccc(OC(=O)C)cc1)[N+]([O-])=O
InChi:InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
Synonyms:P-NITROPHENYL ACETATE
Definition date:2018-10-30
Last modified:2020-06-17
Release date:2018-12-26
Identifier:4-nitrophenyl acetate
K53
K53
Name:(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide
Formula:C31 H35 N3 O9 S
SMILES:O=C(NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c3cc2OCOc2cc3)C5OC(=O)N(c4c(O)cccc4)C5
InChi:InChI=1S/C31H35N3O9S/c1-20(2)16-33(44(39,40)22-12-13-27-28(15-22)42-19-41-27)17-26(36)23(14-21-8-4-3-5-9-21)32-30(37)29-18-34(31(38)43-29)24-10-6-7-11-25(24)35/h3-13,15,20,23,26,29,35-36H,14,16-19H2,1-2H3,(H,32,37)/t23-,26+,29-/m0/s1
Synonyms:(5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2-hydroxyp henyl)-2-oxooxazolidine-5-carboxamide
Definition date:2010-05-12
Last modified:2020-06-17
Identifier:(5S)-N-{(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
5PA
5PA
Name:N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID
Formula:C12 H17 N2 O7 P
SMILES:O=C(O)C2(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC2
InChi:InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
Synonyms:N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOPHOSPHATE
Definition date:1999-10-21
Last modified:2020-06-17
Identifier:1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropanecarboxylic acid
K55
K55
Name:(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
Formula:C24 H27 F4 N O4
SMILES:FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC
InChi:InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1
Synonyms:(S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid
Definition date:2008-05-09
Last modified:2020-06-17
Identifier:(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
K57
K57
Name:(4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide
Formula:C28 H37 N3 O5 S
SMILES:O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C
InChi:InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1
Synonyms:KNI-577
Definition date:2002-10-11
Last modified:2020-06-17
Identifier:(4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
5PI
5PI
Name:N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE
Formula:C29 H39 N7 O6 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2cc(OCCC)ccc2nc3)CCC(=O)N
InChi:InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
Synonyms:2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
Definition date:2004-12-17
Last modified:2020-06-17
Identifier:N-(ethylsulfonyl)-5-propoxy-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide
5PM
5PM
Name:4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}
Formula:C24 H18 N4 S
SMILES:N(/c3ccc(Sc2ccc(/N=C/c1ncccc1)cc2)cc3)=Cc4ncccc4
InChi:InChI=1S/C24H18N4S/c1-3-15-25-21(5-1)17-27-19-7-11-23(12-8-19)29-24-13-9-20(10-14-24)28-18-22-6-2-4-16-26-22/h1-18H/b27-17+,28-18+
Synonyms:1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether
Definition date:2009-03-17
Last modified:2020-06-17
Identifier:4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}
5PX
5PX
Name:4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:C10 H12 N2 O3 S
SMILES:Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
InChi:InChI=1S/C10H12N2O3S/c13-8-3-4-9-10(5-8)16(14,15)11-6-12(9)7-1-2-7/h3-5,7,11,13H,1-2,6H2
Synonyms:BPAM-521
Definition date:2015-11-05
Last modified:2020-06-17
Release date:2016-05-04
Identifier:4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-7-ol
K60
K60
Name:5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide
Formula:C32 H34 F3 N3 O8 S
SMILES:FC(F)(F)c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C5
InChi:InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40)/t25-,26+,29-/m0/s1
Synonyms:(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoro methyl)phenyl]-1,3-oxazolidine-5-carboxamide
Definition date:2009-03-06
Last modified:2020-06-17
Identifier:(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
K62
K62
Name:(5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide
Formula:C33 H37 N3 O9 S
SMILES:O=C(c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C5)C
InChi:InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
Synonyms:(5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2- oxo-1,3-oxazolidine-5-carboxamide
Definition date:2009-03-06
Last modified:2020-06-17
Identifier:(5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-1,3-oxazolidine-5-carboxamide
5RM
5RM
Name:(5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one
Formula:C14 H19 N O4
SMILES:CCCOc1cc(ccc1OC)[C]2(C)CNC(=O)O2
InChi:InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1
Synonyms:(R)-MESOPRAM
Definition date:2004-11-17
Last modified:2020-06-17
Identifier:(5R)-5-(4-methoxy-3-propoxy-phenyl)-5-methyl-1,3-oxazolidin-2-one
5S7
5S7
Name:(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
Formula:C11 H16 N6 O3 S
SMILES:CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23
InChi:InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
Synonyms:2-amino-5'-deoxy-5'-(methylthio)adenosine
Definition date:2015-11-19
Last modified:2020-06-17
Release date:2016-12-21
Identifier:(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
5SP
5SP
Name:5-O-phosphono-D-xylulose
Formula:C5 H11 O8 P
SMILES:O=P(OCC(O)C(O)C(=O)CO)(O)O
InChi:InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1
Synonyms:D-xylulose 5-phosphate
Definition date:2010-03-12
Last modified:2020-06-17
Identifier:5-O-phosphono-D-xylulose

236620

數據於2025-05-28公開中

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