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O7E

O7E
Name:	6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
Formula:	C12 H17 N2 O11 P
SMILES:	O=C(OCC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C12H17N2O11P/c1-2-23-11(18)5-3-7(15)13-12(19)14(5)10-9(17)8(16)6(25-10)4-24-26(20,21)22/h3,6,8-10,16-17H,2,4H2,1H3,(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1
Definition date:	2013-10-31
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)

O7M

O7M
Name:	6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate)
Formula:	C11 H15 N2 O11 P
SMILES:	O=C(OC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C11H15N2O11P/c1-22-10(17)4-2-6(14)12-11(18)13(4)9-8(16)7(15)5(24-9)3-23-25(19,20)21/h2,5,7-9,15-16H,3H2,1H3,(H,12,14,18)(H2,19,20,21)/t5-,7-,8-,9-/m1/s1
Definition date:	2013-10-30
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate)

X21

X21
Name:	tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Formula:	C26 H26 Cl N7 O2
SMILES:	Clc2cc(c1cncn1C)ccc2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(C)C)c5
InChi:	InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
Definition date:	2013-09-06
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

VRO

VRO
Name:	5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C14 H14 N2 O5
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC)cc2
InChi:	InChI=1S/C14H14N2O5/c1-21-9-5-2-8(3-6-9)4-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-3,5-6H,4,7H2,1H3,(H,18,19)(H2,15,16,17,20)
Definition date:	2012-11-29
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

UJ6

UJ6
Name:	5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
Formula:	C17 H13 N O5
SMILES:	O=C2Nc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O
InChi:	InChI=1S/C17H13NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-6,11H,7-8H2,(H,18,19)(H,20,21)/t11-/m0/s1
Definition date:	2013-11-25
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid

ZRO

ZRO
Name:	2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C14 H11 F3 N2 O4
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C14H11F3N2O4/c15-14(16,17)8-4-1-7(2-5-8)3-6-9-10(12(21)22)18-13(23)19-11(9)20/h1-2,4-5H,3,6H2,(H,21,22)(H2,18,19,20,23)
Definition date:	2012-12-03
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

U6M

U6M
Name:	6-methyluridine 5'-(dihydrogen phosphate)
Formula:	C10 H15 N2 O9 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1C)C(O)C2O
InChi:	InChI=1S/C10H15N2O9P/c1-4-2-6(13)11-10(16)12(4)9-8(15)7(14)5(21-9)3-20-22(17,18)19/h2,5,7-9,14-15H,3H2,1H3,(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
Definition date:	2013-10-29
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	6-methyluridine 5'-(dihydrogen phosphate)

QRO

QRO
Name:	5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C13 H10 F2 N2 O4
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(F)c2
InChi:	InChI=1S/C13H10F2N2O4/c14-8-4-2-6(5-9(8)15)1-3-7-10(12(19)20)16-13(21)17-11(7)18/h2,4-5H,1,3H2,(H,19,20)(H2,16,17,18,21)
Definition date:	2012-11-29
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ROD

ROD
Name:	2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C14 H11 F3 N2 O4
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2C(F)(F)F
InChi:	InChI=1S/C14H11F3N2O4/c15-14(16,17)9-4-2-1-3-7(9)5-6-8-10(12(21)22)18-13(23)19-11(8)20/h1-4H,5-6H2,(H,21,22)(H2,18,19,20,23)
Definition date:	2012-12-03
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

KRO

KRO
Name:	5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C14 H13 F N2 O4
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(c2)C
InChi:	InChI=1S/C14H13FN2O4/c1-7-6-8(3-5-10(7)15)2-4-9-11(13(19)20)16-14(21)17-12(9)18/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,16,17,18,21)
Definition date:	2012-11-29
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

16L

16L
Name:	N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide
Formula:	C19 H19 N O2
SMILES:	O=C(C=C)Nc1cccc(c1)C=Cc2cc(c(O)c(c2)C)C
InChi:	InChI=1S/C19H19NO2/c1-4-18(21)20-17-7-5-6-15(12-17)8-9-16-10-13(2)19(22)14(3)11-16/h4-12,22H,1H2,2-3H3,(H,20,21)/b9-8+
Definition date:	2012-10-21
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide

1VU

1VU
Name:	propionyl Coenzyme A
Formula:	C24 H40 N7 O17 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC
InChi:	InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
Definition date:	2013-06-24
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} propanethioate (non-preferred name)

1YV

1YV
Name:	N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
Formula:	C19 H22 N2 O2 S
SMILES:	N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2
InChi:	InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m0/s1
Definition date:	2013-08-08
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide

1YW

1YW
Name:	N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
Formula:	C16 H20 F N3 O2
SMILES:	Fc2c(N1CCCC1)ccc(c2)C3=NOC(C3)CNC(=O)C
InChi:	InChI=1S/C16H20FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
Definition date:	2013-08-08
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide

1YX

1YX
Name:	N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide
Formula:	C19 H27 F N4 O4 S
SMILES:	O=C(NC3CCN(c2c(F)cc(C1=NOC(C1)CNS(=O)(=O)C(C)C)cc2)C3)C
InChi:	InChI=1S/C19H27FN4O4S/c1-12(2)29(26,27)21-10-16-9-18(23-28-16)14-4-5-19(17(20)8-14)24-7-6-15(11-24)22-13(3)25/h4-5,8,12,15-16,21H,6-7,9-11H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
Definition date:	2013-08-08
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide

8P3

8P3
Name:	2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid
Formula:	C16 H13 N O3
SMILES:	O=C(O)c1ccccc1CN3c2ccccc2CC3=O
InChi:	InChI=1S/C16H13NO3/c18-15-9-11-5-2-4-8-14(11)17(15)10-12-6-1-3-7-13(12)16(19)20/h1-8H,9-10H2,(H,19,20)
Definition date:	2013-11-22
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid

D5I

D5I
Name:	N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide
Formula:	C17 H21 N3 O2
SMILES:	O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4ccncc4
InChi:	InChI=1S/C17H21N3O2/c21-15(14-1-3-18-4-2-14)19-20-16(22)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,21)(H,20,22)/t11-,12+,13-,17-
Definition date:	2013-09-17
Last modified:	2013-11-29
Release date:	2013-12-04
Identifier:	N'-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]pyridine-4-carbohydrazide

ODV

ODV
Name:	[(1R)-2-amino-1-hydroxyethyl]phosphonic acid
Formula:	C2 H8 N O4 P
SMILES:	O=P(O)(O)C(O)CN
InChi:	InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/t2-/m1/s1
Definition date:	2013-09-10
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	[(1R)-2-amino-1-hydroxyethyl]phosphonic acid

WRO

WRO
Name:	2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C14 H11 F3 N2 O4
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(c2)C(F)(F)F
InChi:	InChI=1S/C14H11F3N2O4/c15-14(16,17)8-3-1-2-7(6-8)4-5-9-10(12(21)22)18-13(23)19-11(9)20/h1-3,6H,4-5H2,(H,21,22)(H2,18,19,20,23)
Definition date:	2012-11-27
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

XRO

XRO
Name:	5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C15 H13 N3 O4
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC#N
InChi:	InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22)
Definition date:	2012-11-27
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

TG6

TG6
Name:	6-O-phosphono-D-tagatose
Formula:	C6 H13 O9 P
SMILES:	O=P(OCC(O)C(O)C(O)C(=O)CO)(O)O
InChi:	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1
Definition date:	2013-07-16
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	6-O-phosphono-D-tagatose

LC3

LC3
Name:	7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
Formula:	C28 H22 N2 O5
SMILES:	O=C(O)c5ccc(c1cccc2c(c(nn12)C(=O)O)CCCOc4c3ccccc3ccc4)cc5
InChi:	InChI=1S/C28H22N2O5/c31-27(32)20-15-13-19(14-16-20)23-10-4-11-24-22(26(28(33)34)29-30(23)24)9-5-17-35-25-12-3-7-18-6-1-2-8-21(18)25/h1-4,6-8,10-16H,5,9,17H2,(H,31,32)(H,33,34)
Definition date:	2013-10-04
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid

LC6

LC6
Name:	7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
Formula:	C47 H46 N6 O8 S2
SMILES:	[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c7ccc(c3cccc4c(c(nn34)C(=O)O)CCCOc6c5ccccc5ccc6)c(c7)C
InChi:	InChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
Definition date:	2013-10-10
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid

1O1

1O1
Name:	5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
Formula:	C21 H17 N O7 S
SMILES:	O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C
InChi:	InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)
Definition date:	2013-04-08
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid

1O3

1O3
Name:	2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid
Formula:	C19 H13 Br F N O5 S
SMILES:	O=S(=O)(c1c(F)cc(Br)cc1)Nc3ccc(Oc2ccccc2)cc3C(=O)O
InChi:	InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24)
Definition date:	2013-04-08
Last modified:	2013-11-22
Release date:	2013-11-27
Identifier:	2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid

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