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YTB

YTB
Name:	(1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol
Formula:	C5 H11 N O4
SMILES:	OC1C(N)C(O)C(O)C1O
InChi:	InChI=1S/C5H11NO4/c6-1-2(7)4(9)5(10)3(1)8/h1-5,7-10H,6H2/t1-,2-,3-,4+,5-/m1/s1
Definition date:	2008-07-25
Last modified:	2011-06-04
Identifier:	(1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol

UC5

UC5
Name:	2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE
Formula:	C10 H16 N2 O10 P2
SMILES:	O=P(O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
InChi:	InChI=1S/C10H16N2O10P2/c13-6-3-9(12-2-1-8(14)11-10(12)15)22-7(6)4-21-24(19,20)5-23(16,17)18/h1-2,6-7,9,13H,3-5H2,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1
Definition date:	2006-07-26
Last modified:	2011-06-04
Identifier:	2'-deoxy-5'-O-[(S)-hydroxy(phosphonomethyl)phosphoryl]uridine

T45

T45
Name:	METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE
Formula:	C4 H5 N3 O2
SMILES:	O=C(OC)c1nnnc1
InChi:	InChI=1S/C4H5N3O2/c1-9-4(8)3-2-5-7-6-3/h2H,1H3,(H,5,6,7)
Definition date:	2007-01-10
Last modified:	2011-06-04
Identifier:	methyl 2H-1,2,3-triazole-4-carboxylate

SP0

SP0
Name:	3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE
Formula:	C19 H13 F2 N3 O2 S2
SMILES:	Fc1cccc(c1)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
InChi:	InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
Definition date:	2006-02-15
Last modified:	2011-06-04
Identifier:	3-fluoro-N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]benzenesulfonamide

PUY

PUY
Name:	PUROMYCIN
Formula:	C22 H29 N7 O5
SMILES:	O=C(NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)C(N)Cc4ccc(OC)cc4
InChi:	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
Definition date:	2003-08-25
Last modified:	2011-06-04
Identifier:	3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine

ZYH

ZYH
Name:	(2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
Formula:	C25 H30 N6 O2
SMILES:	O=C(c1ccc2nc(oc2c1)C3CCCCC3)N6CC(N5CCN(c4ncccn4)CC5)C6
InChi:	InChI=1S/C25H30N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h4,7-10,15,18,20H,1-3,5-6,11-14,16-17H2
Definition date:	2010-10-26
Last modified:	2011-06-04
Identifier:	(2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone

PUZ

PUZ
Name:	8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE
Formula:	C19 H20 F N5 O2
SMILES:	Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N
InChi:	InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
Definition date:	2004-03-02
Last modified:	2011-06-04
Identifier:	8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine

PGD

PGD
Name:	2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE
Formula:	C20 H24 N10 O13 P2 S2
SMILES:	O=C6N=C(N=C1C6=NC2C(S)=C(S)C(OC2N1)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O)N
InChi:	InChI=1S/C20H24N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H3,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5'-O-[(R)-{[(R)-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-5a,8,9a,10-tetrahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine

NS1

NS1
Name:	15-trans-1,2-dihydroneurosporene
Formula:	C40 H60
SMILES:	CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
InChi:	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22-,37-27+,38-28+,39-29+,40-30+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(6E,8E,10E,12E,14E,16E,18Z,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene

T48

T48
Name:	6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
Formula:	C11 H17 N2 O8 P
SMILES:	O=P(O)(O)OCC2C(O)C(N1C=C(C(=O)NC1=O)C)CC2O
InChi:	InChI=1S/C11H17N2O8P/c1-5-3-13(11(17)12-10(5)16)7-2-8(14)6(9(7)15)4-21-22(18,19)20/h3,6-9,14-15H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+,9+/m1/s1
Definition date:	1996-12-07
Last modified:	2011-06-04
Identifier:	[(1R,2S,3S,5S)-2,5-dihydroxy-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate

SP3

SP3
Name:	N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE
Formula:	C21 H12 F7 N3 O2 S2
SMILES:	FC(F)(F)c1cc(cc(c1)C(F)(F)F)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
InChi:	InChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H
Definition date:	2006-02-15
Last modified:	2011-06-04
Identifier:	N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

PGE

PGE
Name:	TRIETHYLENE GLYCOL
Formula:	C6 H14 O4
SMILES:	OCCOCCOCCO
InChi:	InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2,2'-[ethane-1,2-diylbis(oxy)]diethanol

NDO

NDO
Name:	NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE PHOSPHATE
Formula:	C21 H27 N6 O18 P3
SMILES:	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(O)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H27N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1-4,7-8,10-11,13-16,20-21,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxypurin-9-yl)-4-phosphonooxy-oxolan-2-yl]methoxy]phosphoryl] phosphate

T49

T49
Name:	S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
Formula:	C10 H15 N2 O7 P S
SMILES:	O=C1NC(=O)N(C=C1C)C2SC(C(O)C2)COP(=O)(O)O
InChi:	InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(21-8)4-19-20(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Definition date:	1996-06-20
Last modified:	2011-06-04
Identifier:	4'-thiothymidine 5'-(dihydrogen phosphate)

NS3

NS3
Name:	(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:	C18 H28 N4 O4 S2
SMILES:	O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
InChi:	InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
Definition date:	2009-04-27
Last modified:	2011-06-04
Identifier:	(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

NDP

NDP
Name:	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Formula:	C21 H30 N7 O17 P3
SMILES:	NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

002

002
Name:	N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE
Formula:	C23 H35 N3 O6
SMILES:	O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C
InChi:	InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1
Definition date:	2006-02-02
Last modified:	2011-06-04
Identifier:	N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine

T4A

T4A
Name:	3,3',5,5'-TETRAIODOTHYROACETIC ACID
Formula:	C14 H8 I4 O4
SMILES:	Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)cc(I)c2O
InChi:	InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
Definition date:	2001-11-27
Last modified:	2011-06-04
Identifier:	[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid

SP6

SP6
Name:	BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE
Formula:	C21 H16 N2 O4 S
SMILES:	O=C(OCc1ccccc1)C=2SC3=CC(=O)N(C(=O)N3C=2)Cc4ccccc4
InChi:	InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
Definition date:	2007-02-16
Last modified:	2011-06-04
Identifier:	benzyl 6-benzyl-5,7-dioxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate

TXD

TXD
Name:	1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
Formula:	C21 H31 N7 O14 P2
SMILES:	NC(=O)[CH]1CN(CC=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H31N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,7-11,13-16,20-21,29-32H,3-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t9?,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:	2007-02-15
Last modified:	2011-06-04
Identifier:	[(2R,3S,4R,5R)-5-(3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

T4B

T4B
Name:	((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID
Formula:	C31 H26 N2 O3
SMILES:	O=C(O)COc5cccc(c1ccccc1n2nc(c(c2CC)c3ccccc3)c4ccccc4)c5
InChi:	InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
Definition date:	2006-11-06
Last modified:	2011-06-04
Identifier:	{[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)biphenyl-3-yl]oxy}acetic acid

NS5

NS5
Name:	15-cis-1,2-dihydroneurosporene
Formula:	C40 H60
SMILES:	CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
InChi:	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(6E,8E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene

NDR

NDR
Name:	(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
Formula:	C20 H26 O2
SMILES:	C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
InChi:	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
Definition date:	2004-03-24
Last modified:	2011-06-04
Identifier:	(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

UPM

UPM
Name:	URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC ACID
Formula:	C20 H31 N3 O20 P2
SMILES:	O=P(OC1OC(C(O)C(OC(C(=O)O)C)C1NC(=O)CO)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:	InChI=1S/C20H31N3O20P2/c1-7(18(31)32)39-16-12(21-11(27)5-25)19(41-8(4-24)14(16)29)42-45(36,37)43-44(34,35)38-6-9-13(28)15(30)17(40-9)23-3-2-10(26)22-20(23)33/h2-3,7-9,12-17,19,24-25,28-30H,4-6H2,1H3,(H,21,27)(H,31,32)(H,34,35)(H,36,37)(H,22,26,33)/t7-,8-,9-,12-,13-,14-,15-,16-,17-,19-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2R)-2-{[(2R,3R,4R,5S,6R)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-3-[(hydroxyacetyl)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid (non-preferred name)

PGI

PGI
Name:	(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
Formula:	C16 H21 N2 O4
SMILES:	OCC2[n+]1cc(nc1C(O)C(O)C2O)CCc3ccccc3
InChi:	InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2/p+1/t12-,13-,14+,15-/m1/s1
Definition date:	2006-02-10
Last modified:	2011-06-04
Identifier:	(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium

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223532

數據於2024-08-07公開中

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