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49T

49T
Name:	2-acetamido-2-deoxy-alpha-D-fucopyranose
Formula:	C8 H15 N O5
SMILES:	O=C(NC1C(O)C(O)C(OC1O)C)C
InChi:	InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7-,8+/m1/s1
Synonyms:	2-acetamido-2,6-deoxy-alpha-D-galactopyranose
Definition date:	2015-02-18
Last modified:	2020-07-17
Release date:	2017-02-01
Identifier:	2-(acetylamino)-2,6-dideoxy-alpha-D-galactopyranose

49V

49V
Name:	2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid
Formula:	C8 H11 N O6
SMILES:	O=C(O)C=1OC(O)C(NC(=O)C)C(O)C=1
InChi:	InChI=1S/C8H11NO6/c1-3(10)9-6-4(11)2-5(7(12)13)15-8(6)14/h2,4,6,8,11,14H,1H3,(H,9,10)(H,12,13)/t4-,6-,8?/m0/s1
Synonyms:	2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid
Definition date:	2015-02-18
Last modified:	2020-07-17
Release date:	2017-02-01
Identifier:	2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid

4AM

4AM
Name:	4-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
Formula:	C11 H18 N2 O7
SMILES:	O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(C=1)N
InChi:	InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
Synonyms:	4-amino-Neu5Ac2en
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	5-(acetylamino)-4-amino-2,6-anhydro-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid

4CQ

4CQ
Name:	6-O-alpha-D-Glucosyl-beta-cyclodextrin
Formula:	C48 H80 O40
SMILES:	OC1C(C(O)C(CO)OC1OCC5C6OC2OC(CO)C(C(C2O)O)OC3OC(CO)C(C(C3O)O)OC4OC(CO)C(C(C4O)O)OC9OC(C(OC8OC(C(OC7OC(C(OC(O5)C(C6O)O)C(C7O)O)CO)C(C8O)O)CO)C(C9O)O)CO)O
InChi:	InChI=1S/C48H80O40/c49-1-9-17(56)18(57)26(65)41(74-9)73-8-16-40-25(64)33(72)48(81-16)87-39-15(7-55)79-46(31(70)23(39)62)85-37-13(5-53)77-44(29(68)21(37)60)83-35-11(3-51)75-42(27(66)19(35)58)82-34-10(2-50)76-43(28(67)20(34)59)84-36-12(4-52)78-45(30(69)22(36)61)86-38-14(6-54)80-47(88-40)32(71)24(38)63/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-/m1/s1
Definition date:	2015-02-27
Last modified:	2020-07-17
Release date:	2015-04-01
Identifier:	(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (non-preferred name)

4GL

4GL
Name:	alpha-D-gulopyranose
Formula:	C6 H12 O6
SMILES:	OC1C(O)C(OC(O)C1O)CO
InChi:	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1
Synonyms:	alpha-D-gulose
Definition date:	2011-08-18
Last modified:	2020-07-17
Release date:	2020-07-29
Identifier:	alpha-D-gulopyranose

4GP

4GP
Name:	N-(carboxycarbonyl)-beta-D-glucopyranosylamine
Formula:	C8 H13 N O8
SMILES:	O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)O
InChi:	InChI=1S/C8H13NO8/c10-1-2-3(11)4(12)5(13)7(17-2)9-6(14)8(15)16/h2-5,7,10-13H,1H2,(H,9,14)(H,15,16)/t2-,3-,4+,5-,7-/m1/s1
Synonyms:	N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID
Definition date:	2006-01-24
Last modified:	2020-07-17
Identifier:	N-(carboxycarbonyl)-beta-D-glucopyranosylamine

4JA

4JA
Name:	(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
Formula:	C9 H19 O10 P
SMILES:	P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O
InChi:	InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1
Synonyms:	(2S)-3-[(6-deoxy-beta-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
Definition date:	2015-11-23
Last modified:	2020-07-17
Release date:	2016-08-31
Identifier:	(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate

4NN

4NN
Name:	N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]acetamide
Formula:	C8 H11 N O5
SMILES:	O=C1OC(CO)C(O)C=C1NC(=O)C
InChi:	InChI=1S/C8H11NO5/c1-4(11)9-5-2-6(12)7(3-10)14-8(5)13/h2,6-7,10,12H,3H2,1H3,(H,9,11)/t6-,7+/m0/s1
Definition date:	2011-06-08
Last modified:	2020-07-17
Identifier:	N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]acetamide (non-preferred name)

DST

DST
Name:	DIMETHYLALLYL S-THIOLODIPHOSPHATE
Formula:	C5 H12 O6 P2 S
SMILES:	OP(O)(=O)OP(O)(=O)SCC=C(C)C
InChi:	InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
Synonyms:	DMASPP
Definition date:	2003-12-16
Last modified:	2020-07-15
Identifier:	S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate

6C7

6C7
Name:	S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate
Formula:	C5 H12 O6 P2 S
SMILES:	OP(O)(OP(O)(SCC=C(C)C)=O)=O
InChi:	InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
Synonyms:	DMASPP
Definition date:	2016-03-09
Last modified:	2020-07-15
Release date:	2016-05-11
Identifier:	S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate

QWY

QWY
Name:	3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
Formula:	C21 H19 N5 O S2
SMILES:	c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N
InChi:	InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)
Definition date:	2020-01-09
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

RPJ

RPJ
Name:	1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid
Formula:	C21 H18 F N3 O3
SMILES:	c4cc(n1c(c(C(O)=O)cn1)OCCCc2cnc3ccccc23)ccc4F
InChi:	InChI=1S/C21H18FN3O3/c22-15-7-9-16(10-8-15)25-20(18(13-24-25)21(26)27)28-11-3-4-14-12-23-19-6-2-1-5-17(14)19/h1-2,5-10,12-13,23H,3-4,11H2,(H,26,27)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid

RPM

RPM
Name:	5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
Formula:	C22 H21 N3 O3
SMILES:	C(COc2n(c1ccccc1)ncc2C(O)=O)Cc4cnc3ccc(cc34)C
InChi:	InChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid

RPV

RPV
Name:	5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid
Formula:	C21 H18 N4 O3
SMILES:	c1cc(ccc1)n2ncc(C(O)=O)c2NC(CCc4c3c(cccc3)nc4)=O
InChi:	InChI=1S/C21H18N4O3/c26-19(11-10-14-12-22-18-9-5-4-8-16(14)18)24-20-17(21(27)28)13-23-25(20)15-6-2-1-3-7-15/h1-9,12-13,22H,10-11H2,(H,24,26)(H,27,28)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid

RQ1

RQ1
Name:	5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
Formula:	C22 H21 N3 O3
SMILES:	c1cccc(c1)n2c(c(C(O)=O)cn2)OCCCCc4c3ccccc3nc4
InChi:	InChI=1S/C22H21N3O3/c26-22(27)19-15-24-25(17-9-2-1-3-10-17)21(19)28-13-7-6-8-16-14-23-20-12-5-4-11-18(16)20/h1-5,9-12,14-15,23H,6-8,13H2,(H,26,27)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid

RQ4

RQ4
Name:	6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
Formula:	C17 H11 F3 N2 O2 S
SMILES:	Cc1c(cc(C(O)=O)c(n1)C(F)(F)F)c3scc(c2ccccc2)n3
InChi:	InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

QLQ

QLQ
Name:	~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
Formula:	C40 H49 N11 O5
SMILES:	Cc1cc(C[CH](NC(=O)N2CCC3(CC2)OC(=O)Nc4ncccc34)C(=O)N[CH](CC5CCNCC5)C(=O)N6CCN(CC6)c7ccncc7)cc8c[nH]nc18
InChi:	InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1
Definition date:	2020-06-24
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

TUY

TUY
Name:	(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
Formula:	C25 H40 N7 O21 P3 S
SMILES:	O(P(=O)(O)OCC1C(OP(=O)(O)O)C(O)C(O1)n3cnc2c3ncnc2N)P(OCC(C(C(NCCC(=O)NCCSC(=O)C(C(C(O)=O)O)O)=O)O)(C)C)(O)=O
InChi:	InChI=1S/C25H40N7O21P3S/c1-25(2,18(37)21(38)28-4-3-12(33)27-5-6-57-24(41)15(35)14(34)23(39)40)8-50-56(47,48)53-55(45,46)49-7-11-17(52-54(42,43)44)16(36)22(51-11)32-10-31-13-19(26)29-9-30-20(13)32/h9-11,14-18,22,34-37H,3-8H2,1-2H3,(H,27,33)(H,28,38)(H,39,40)(H,45,46)(H,47,48)(H2,26,29,30)(H2,42,43,44)/t11-,14-,15-,16-,17-,18+,22-/m1/s1
Synonyms:	Tartryl-CoA
Definition date:	2020-04-01
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20,21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)

QD2

QD2
Name:	4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
Formula:	C22 H29 N5 O5 S
SMILES:	CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4
InChi:	InChI=1S/C22H29N5O5S/c1-23-33(29,30)20-13-17(14-24-22(20)31-3)27-10-11-32-19-5-4-15(12-18(19)27)21(28)25-16-6-8-26(2)9-7-16/h4-5,12-14,16,23H,6-11H2,1-3H3,(H,25,28)
Definition date:	2020-06-08
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

RJY

RJY
Name:	ethyl 2-methyl-1,3-thiazole-4-carboxylate
Formula:	C7 H9 N O2 S
SMILES:	Cc1scc(C(=O)OCC)n1
InChi:	InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	ethyl 2-methyl-1,3-thiazole-4-carboxylate

RK4

RK4
Name:	3-[(piperidin-1-yl)methyl]benzoic acid
Formula:	C13 H17 N O2
SMILES:	C1CCN(CC1)Cc2cccc(C(=O)O)c2
InChi:	InChI=1S/C13H17NO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-[(piperidin-1-yl)methyl]benzoic acid

PKB

PKB
Name:	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:	C20 H17 F3 N6 O2
SMILES:	CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
InChi:	InChI=1S/C20H17F3N6O2/c1-3-31-18-5-4-17-15(11-25-29(17)28-18)16-6-7-24-19(27-16)26-13-8-12(20(21,22)23)9-14(10-13)30-2/h4-11H,3H2,1-2H3,(H,24,26,27)
Definition date:	2020-04-24
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

RKV

RKV
Name:	3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
Formula:	C9 H8 N2 O3
SMILES:	c1c(n(nc1c2ccco2)C)C(O)=O
InChi:	InChI=1S/C9H8N2O3/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13)
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

RKY

RKY
Name:	4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
Formula:	C13 H14 O5
SMILES:	c1cc(C(CCC(O)=O)=O)cc2c1OCCCO2
InChi:	InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16)
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid

TNJ

TNJ
Name:	7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
Formula:	C19 H22 F2 N4 O
SMILES:	c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F
InChi:	InChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3/t10-,19-/m1/s1
Definition date:	2020-03-25
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one

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237992

數據於2025-06-25公開中

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