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YIN
YIN
Name:(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
Formula:C24 H16 Br2 N4 O
SMILES:Brc1ccc(cc1)C2N6N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5
InChi:InChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,22-23H,(H,27,28,29)/t22-,23+/m0/s1
Synonyms:chromenotriazolopyrimidine 1
Definition date:2009-09-25
Last modified:2021-03-01
Identifier:(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
52W
52W
Name:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C29 H40 N2 O9 S
SMILES:N(CC(C)C)(S(c1ccc(OC)cc1)(=O)=O)CC(C(Cc2ccccc2)NC(OC4C3C(COC3OCC4)O)=O)O
InChi:InChI=1S/C29H40N2O9S/c1-19(2)16-31(41(35,36)22-11-9-21(37-3)10-12-22)17-24(32)23(15-20-7-5-4-6-8-20)30-29(34)40-26-13-14-38-28-27(26)25(33)18-39-28/h4-12,19,23-28,32-33H,13-18H2,1-3H3,(H,30,34)/t23-,24+,25-,26-,27-,28-/m0/s1
Synonyms:GRL-015
Definition date:2015-07-20
Last modified:2021-03-01
Release date:2016-01-13
Identifier:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
RAT
RAT
Name:D-arabinaric acid
Formula:C5 H8 O7
SMILES:O=C(O)C(O)C(O)C(O)C(=O)O
InChi:InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1
Synonyms:D-arabinarate
Definition date:2009-05-26
Last modified:2021-03-01
Identifier:D-arabinaric acid
YIX
YIX
Name:1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
Formula:C19 H23 N5 O S
SMILES:O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C
InChi:InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)
Synonyms:CE-159167
Definition date:2011-05-17
Last modified:2021-03-01
Identifier:1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
XRA
XRA
Name:2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
Formula:C19 H21 N5 O4
SMILES:O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)c4occc4
InChi:InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
Synonyms:Prazosin
Definition date:2010-09-24
Last modified:2021-03-01
Identifier:[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone
53U
53U
Name:D-phenylalanyl-N-benzyl-L-prolinamide
Formula:C21 H25 N3 O2
SMILES:O=C(NCc1ccccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
Synonyms:(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethyl)pyrrolidine-2-carboxamide
Definition date:2008-01-08
Last modified:2021-03-01
Identifier:D-phenylalanyl-N-benzyl-L-prolinamide
DF0
DF0
Name:(2-fluorobiphenyl-4-yl)acetic acid
Formula:C14 H11 F O2
SMILES:Fc2cc(ccc2c1ccccc1)CC(=O)O
InChi:InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)
Synonyms:Des-methylflurbiprofen
Definition date:2012-06-29
Last modified:2021-03-01
Release date:2012-08-24
Identifier:(2-fluorobiphenyl-4-yl)acetic acid
545
545
Name:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER
Formula:C21 H33 N3 O9
SMILES:O=C(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
InChi:InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1
Synonyms:SB-243545
Definition date:2001-07-05
Last modified:2021-03-01
Identifier:butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoate
54H
54H
Name:5'-O-(D-valylsulfamoyl)adenosine
Formula:C15 H23 N7 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C
InChi:InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8-,10-,11-,15-/m1/s1
Synonyms:5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine
Definition date:2008-04-01
Last modified:2021-03-01
Identifier:5'-O-(D-valylsulfamoyl)adenosine
54K
54K
Name:7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
Formula:C7 H8 N4
SMILES:n1c(c2c(c(c1)C)ncn2)N
InChi:InChI=1S/C7H8N4/c1-4-2-9-7(8)6-5(4)10-3-11-6/h2-3H,1H3,(H2,8,9)(H,10,11)
Synonyms:3-deaza-3-methyladenine
Definition date:2015-07-23
Last modified:2021-03-01
Release date:2015-10-28
Identifier:7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
XSP
XSP
Name:(2R)-3-oxo-2-(phosphonooxy)propanoic acid
Formula:C3 H5 O7 P
SMILES:O=P(OC(C=O)C(=O)O)(O)O
InChi:InChI=1S/C3H5O7P/c4-1-2(3(5)6)10-11(7,8)9/h1-2H,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Synonyms:D-tartronate semialdehyde 2-phosphate
Definition date:2012-07-30
Last modified:2021-03-01
Identifier:(2R)-3-oxo-2-(phosphonooxy)propanoic acid
DFV
DFV
Name:7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
Formula:C15 H12 O4
SMILES:O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3
InChi:InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
Synonyms:5-DEOXYFLAVANONE
Definition date:2000-08-29
Last modified:2021-03-01
Identifier:(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
XT1
XT1
Name:(2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
Formula:C45 H70 O13
SMILES:O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C)C5OC4(OCCCC4C)CCC5C)CC6)C)C(O)CC7
InChi:InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1
Synonyms:DINOPHYSISTOXIN-1
Definition date:2009-10-22
Last modified:2021-03-01
Identifier:(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
DGB
DGB
Name:(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Formula:C24 H29 N3 O2
SMILES:O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
InChi:InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
Synonyms:FK-866
Definition date:2006-03-09
Last modified:2021-03-01
Identifier:(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
XTC
XTC
Name:(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Formula:C21 H21 N3 O9
SMILES:[O-][N+](=O)c2c(O)c3C(=O)C1=C(O)C4(O)C(=O)C(=C(O)C(N(C)C)C4CC1Cc3cc2)C(=O)N
InChi:InChI=1S/C21H21N3O9/c1-23(2)14-9-6-8-5-7-3-4-10(24(32)33)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-4,8-9,14,25,27-28,31H,5-6H2,1-2H3,(H2,22,30)/t8-,9-,14-,21-/m0/s1
Synonyms:9-NITROTETRACYCLINE
Definition date:2012-05-22
Last modified:2021-03-01
Identifier:(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
55C
55C
Name:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
Formula:C21 H17 N O3
SMILES:c31ccccc1cc(C(=CC(Nc2ccccc2C(O)=O)=O)C)cc3
InChi:InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
Synonyms:BIBR 1532
Definition date:2015-07-27
Last modified:2021-03-01
Release date:2015-09-09
Identifier:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
XTG
XTG
Name:4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
Formula:C17 H23 N O11 S
SMILES:[O-][N+](=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(O)C2O)cc3
InChi:InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
Synonyms:4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
Definition date:2005-11-17
Last modified:2021-03-01
Identifier:4-nitrophenyl 6-thio-6-S-alpha-D-xylopyranosyl-beta-D-glucopyranoside
DGJ
DGJ
Name:(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C6 H13 N O4
SMILES:OC1C(NCC(O)C1O)CO
InChi:InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1
Synonyms:1-deoxygalactonojirimycin
Definition date:2011-07-01
Last modified:2021-03-01
Identifier:(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
DGQ
DGQ
Name:(S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid
Formula:C15 H31 B10 N3 O8
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O
InChi:InChI=1S/C15H31B10N3O8/c29-9(30)5-4-8(11(33)34)28-13(36)27-7(10(31)32)3-1-2-6-26-12(35)15-14-16(15)18(14)19(14)17(14,15)21(15)20(15,16)22(16,18)24(18,19)23(17,19,21)25(20,21,22)24/h7-8,14,16-25H,1-6H2,(H,26,35)(H,29,30)(H,31,32)(H,33,34)(H2,27,28,36)/t7-,8-/m0/s1
Synonyms:DCCBL
Definition date:2014-04-08
Last modified:2021-03-01
Release date:2015-02-18
55Q
55Q
Name:(2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
Formula:C38 H57 N5 O7 S
SMILES:N1(CCCCC1C(=O)NC(C(N(C(C(C)C)CC(OC(C)=O)c3nc(C(=O)NC(CC(C(=O)O)C)Cc2ccccc2)cs3)C)=O)C(CC)C)C
InChi:InChI=1S/C38H57N5O7S/c1-9-24(4)33(41-35(46)30-17-13-14-18-42(30)7)37(47)43(8)31(23(2)3)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H,39,45)(H,41,46)(H,48,49)/t24-,25-,28-,30+,31-,32-,33-/m1/s1
Synonyms:Tubulysin M
Definition date:2015-07-30
Last modified:2021-03-01
Release date:2016-07-27
Identifier:(2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
564
564
Name:6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID
Formula:C26 H26 O3
SMILES:O=C(O)c2ccc1cc(ccc1c2)C(=O)c3ccc4c(c3)C(CCC4(C)C)(C)C
InChi:InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
Synonyms:CD564
Definition date:2000-08-08
Last modified:2021-03-01
Identifier:6-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid
DH7
DH7
Name:(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene
Formula:C30 H46
SMILES:C(=C(C)CCC=C(/C)CCC=C(/C)C)=CC=C=C(/C)CC/C=C(C)CCC=C(/C)C
InChi:InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-16,23-24H,11-14,19-22H2,1-8H3/b29-23+,30-24+
Synonyms:dehydrosqualene
Definition date:2010-07-07
Last modified:2021-03-01
Identifier:(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene
DIR
DIR
Name:3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE
Formula:C4 H10 N4 O3
SMILES:O=C(O)C(N)CNC(=NO)N
InChi:InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1
Synonyms:DINOR-N(OMEGA)-HYDROXY-L-ARGININE
Definition date:2004-05-20
Last modified:2021-03-01
Identifier:3-(N''-hydroxycarbamimidamido)-L-alanine
DIZ
DIZ
Name:(4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID
Formula:C23 H15 Cl2 I N2 O4
SMILES:Clc1ccc(cc1)C(C(=O)O)N3C(=O)c4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2
InChi:InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1
Synonyms:DI-CHLORO-BENZO-DIAZEPINE
Definition date:2004-05-10
Last modified:2021-03-01
Identifier:(2S)-(4-chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]ethanoic acid
58O
58O
Name:6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Formula:C24 H23 F3 N6 O S
SMILES:c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC
InChi:InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32)
Synonyms:MI-336
Definition date:2015-08-21
Last modified:2021-03-01
Release date:2016-03-30
Identifier:6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

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數據於2025-11-26公開中

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