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4AD

4AD
Name:	4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE
Formula:	C14 H21 N7 O9 P
SMILES:	O=C(N)CC(C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+]
InChi:	InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p+1/t5-,6+,9+,10+,13+/m0/s1
Synonyms:	ASNAMP
Definition date:	2005-05-20
Last modified:	2021-03-01
Identifier:	5'-O-[(R)-{[(2S)-4-amino-2-ammonio-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine

4AT

4AT
Name:	5-OXOHEXANOIC ACID
Formula:	C6 H10 O3
SMILES:	O=C(C)CCCC(=O)O
InChi:	InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
Synonyms:	4-ACETYLBUTYRIC ACID
Definition date:	2007-02-28
Last modified:	2021-03-01
Identifier:	5-oxohexanoic acid

4BQ

4BQ
Name:	(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
Formula:	C18 H20 N2 O4
SMILES:	O=C(O)C(N)CCC(=O)Nc2ccc(OCc1ccccc1)cc2
InChi:	InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
Synonyms:	N-[4-(phenylmethoxy)phenyl]-L-glutamine
Definition date:	2008-03-14
Last modified:	2021-03-01
Identifier:	N-[4-(benzyloxy)phenyl]-L-glutamine

LKP

LKP
Name:	trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
Formula:	C18 H21 F N2 O2
SMILES:	c23C(CC(O)C1CCC(CC1)O)n4c(c2cccc3F)cnc4
InChi:	InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
Synonyms:	Navoximod
Definition date:	2019-02-27
Last modified:	2021-03-01
Release date:	2019-07-17
Identifier:	trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol

4C0

4C0
Name:	3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
Formula:	C19 H19 N3 O3
SMILES:	O=C(O)C(NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3
InChi:	InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
Synonyms:	(R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid
Definition date:	2009-10-22
Last modified:	2021-03-01
Identifier:	3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine

4CS

4CS
Name:	(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
Formula:	C6 H10 N2 O2
SMILES:	O=C(O)C1N=C(NCC1)C
InChi:	InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
Synonyms:	ECTOINE
Definition date:	2007-06-15
Last modified:	2021-03-01
Identifier:	(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

4D8

4D8
Name:	(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
Formula:	C29 H46 O3
SMILES:	O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CCC=C(/C)C)CCC34)C
InChi:	InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
Synonyms:	4alpha-carboxy-4beta-methyl-zymosterol
Definition date:	2015-01-29
Last modified:	2021-03-01
Release date:	2015-02-11
Identifier:	(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid

LMD

LMD
Name:	tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Formula:	C26 H50 O11
SMILES:	O(CCCCCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
InChi:	InChI=1S/C26H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-34-25-23(33)21(31)24(18(16-28)36-25)37-26-22(32)20(30)19(29)17(15-27)35-26/h17-33H,2-16H2,1H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-/m1/s1
Synonyms:	n-Tetradecyl-b-D-maltopyranosid
Definition date:	2012-06-06
Last modified:	2021-03-01
Release date:	2012-08-24
Identifier:	tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside

4DW

4DW
Name:	N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid
Formula:	C20 H19 N5 O6
SMILES:	c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
InChi:	InChI=1S/C20H19N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1
Synonyms:	pemetrexed
Definition date:	2015-03-05
Last modified:	2021-03-01
Release date:	2015-12-16
Identifier:	(2E,4S)-4-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pent-2-enedioic acid

LN6

LN6
Name:	N~5~-[(1E)-pentanimidoyl]-L-ornithine
Formula:	C10 H21 N3 O2
SMILES:	O=C(O)C(N)CCCNC(=[N@H])CCCC
InChi:	InChI=1S/C10H21N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
Synonyms:	N5-(1-iminopentyl)-L-ornithine
Definition date:	2010-10-20
Last modified:	2021-03-01
Identifier:	N~5~-[(1E)-pentanimidoyl]-L-ornithine

4FE

4FE
Name:	(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Formula:	C10 H10 O4
SMILES:	O=C(O)C=Cc1ccc(OC)c(O)c1
InChi:	InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Synonyms:	3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID
Definition date:	2008-02-25
Last modified:	2021-03-01
Identifier:	(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

LOA

LOA
Name:	(3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid
Formula:	C26 H42 O4
SMILES:	O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)C)CC1CC2)C)CC3)CC4)C)C
InChi:	InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
Synonyms:	Lithocholic acid acetate
Definition date:	2013-02-08
Last modified:	2021-03-01
Release date:	2013-06-26
Identifier:	(3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid

LOC

LOC
Name:	N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide
Formula:	C22 H25 N O6
SMILES:	O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)C
InChi:	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
Synonyms:	COLCHICINE
Definition date:	2008-08-12
Last modified:	2021-03-01
Identifier:	N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide

4FZ

4FZ
Name:	4-formylbenzenecarboximidamide
Formula:	C8 H8 N2 O
SMILES:	NC(=N)c1ccc(C=O)cc1
InChi:	InChI=1S/C8H8N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5H,(H3,9,10)
Synonyms:	4-formylbenzimidamide
Definition date:	2009-11-19
Last modified:	2021-03-01
Identifier:	4-methanoylbenzenecarboximidamide

RRT

RRT
Name:	(R)-RETRO-THIORPHAN
Formula:	C12 H15 N O3 S
SMILES:	O=C(O)CC(=O)NC(Cc1ccccc1)CS
InChi:	InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
Synonyms:	3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID
Definition date:	2005-04-08
Last modified:	2021-03-01
Identifier:	3-{[(1R)-1-benzyl-2-sulfanylethyl]amino}-3-oxopropanoic acid

RRX

RRX
Name:	(3R)-beta,beta-caroten-3-ol
Formula:	C40 H56 O
SMILES:	OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)C2)C
InChi:	InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
Synonyms:	beta-Cryptoxanthin
Definition date:	2014-05-01
Last modified:	2021-03-01
Release date:	2014-09-03
Identifier:	(3R)-beta,beta-caroten-3-ol

8GM

8GM
Name:	[(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H14 N5 O9 P
SMILES:	NC1=NC2=C(NC(=O)N2[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N1
InChi:	InChI=1S/C10H14N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1
Synonyms:	8-oxoguanosine-5'-phosphate
Definition date:	2016-06-17
Last modified:	2021-03-01
Release date:	2017-04-19
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

RTX

RTX
Name:	4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine
Formula:	C20 H25 Cl N2 O
SMILES:	Clc2cc1N(c3c(Oc1cc2)cccc3)CCCCN(CC)CC
InChi:	InChI=1S/C20H25ClN2O/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3
Synonyms:	10-DEBC
Definition date:	2013-09-10
Last modified:	2021-03-01
Release date:	2014-02-26
Identifier:	4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine

RUR

RUR
Name:	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium
Formula:	C34 H36 N4 O4 Ru
SMILES:	O=C(O)CCC1=C(C2=Cc7c(c(c6C=C8N3=C(C=C4C(=C(C5=CC1=N2[Ru]3(N45)n67)CCC(=O)O)C)C(=C8CC)C)C)CC)C
InChi:	InChI=1S/C34H38N4O4.Ru/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Synonyms:	MESOPORPHYRIN IX CONTAINING RU
Definition date:	2010-03-23
Last modified:	2021-03-01
Identifier:	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium

8JD

8JD
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
Formula:	C23 H39 N7 O13 P2 S
SMILES:	Nc2ncnc3n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OCC(C)(C(C(NCCC(NCCSCC)=O)=O)O)C)cnc23
InChi:	InChI=1S/C23H39N7O13P2S/c1-4-46-8-7-25-14(31)5-6-26-21(35)18(34)23(2,3)10-41-45(38,39)43-44(36,37)40-9-13-16(32)17(33)22(42-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,32-34H,4-10H2,1-3H3,(H,25,31)(H,26,35)(H,36,37)(H,38,39)(H2,24,27,28)/t13-,16-,17-,18+,22-/m1/s1
Synonyms:	Ethyl Coenzyme A
Definition date:	2017-02-09
Last modified:	2021-03-01
Release date:	2018-03-14
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

8K6

8K6
Name:	Octadecane
Formula:	C18 H38
SMILES:	C(CCCCCCCCCCCCCCCC)C
InChi:	InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Synonyms:	N-Octadecane
Definition date:	2012-08-07
Last modified:	2021-03-01
Release date:	2013-02-08
Identifier:	octadecane

RXT

RXT
Name:	(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Formula:	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
Synonyms:	Ruxolitinib
Definition date:	2014-07-31
Last modified:	2021-03-01
Release date:	2014-09-17
Identifier:	(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

8KU

8KU
Name:	2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-{[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Formula:	C26 H25 Cl N4 O5 S
SMILES:	C3(=O)C(O)=C(C(=O)NCC2Cc1ccccc1O2)N=C(N3)C4CCCN4C(CSc5ccccc5Cl)=O
InChi:	InChI=1S/C26H25ClN4O5S/c27-17-7-2-4-10-20(17)37-14-21(32)31-11-5-8-18(31)24-29-22(23(33)26(35)30-24)25(34)28-13-16-12-15-6-1-3-9-19(15)36-16/h1-4,6-7,9-10,16,18,33H,5,8,11-14H2,(H,28,34)(H,29,30,35)/t16-,18-/m0/s1
Synonyms:	SRI-30027
Definition date:	2017-07-11
Last modified:	2021-03-01
Release date:	2018-01-03
Identifier:	2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-{[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide

8LX

8LX
Name:	(5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Formula:	C24 H24 N4 O5 S
SMILES:	COc1ccc(Oc2cc(ncn2)N(C)CCOc3ccc(C[CH]4SC(=O)NC4=O)cc3)cc1
InChi:	InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/t20-/m0/s1
Synonyms:	Lobeglitazone
Definition date:	2017-08-03
Last modified:	2021-03-01
Release date:	2017-12-20
Identifier:	(5~{S})-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

8MM

8MM
Name:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
Formula:	C21 H41 N5 O8
SMILES:	C1CC(OC(C1NC(C)=O)OC3C(C(OC2C(O)C(NC)C(C)(O)CO2)C(CC3N)N)O)CN
InChi:	InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
Synonyms:	N2'-acetylgentamicin C1A
Definition date:	2017-02-28
Last modified:	2021-03-01
Release date:	2017-03-15
Identifier:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside

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245011

數據於2025-11-19公開中

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