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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

URO

URO
Name:	(2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID
Formula:	C6 H6 N2 O2
SMILES:	O=C(O)C=Cc1ncnc1
InChi:	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
Definition date:	2004-02-05
Last modified:	2011-06-04
Identifier:	(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid

XGA

XGA
Name:	6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Formula:	C14 H16 N5 O7 P
SMILES:	O=C2c3cc1ncn(c1cc3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C14H16N5O7P/c15-14-17-7-2-9-8(1-6(7)13(21)18-14)16-5-19(9)12-3-10(20)11(26-12)4-25-27(22,23)24/h1-2,5,10-12,20H,3-4H2,(H2,22,23,24)(H3,15,17,18,21)/t10-,11+,12+/m0/s1
Definition date:	2006-09-26
Last modified:	2011-06-04
Identifier:	6-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

TZC

TZC
Name:	1,2,4-TRIAZOLE-CARBOXAMIDINE
Formula:	C3 H6 N5
SMILES:	n1cnn(C(=[NH2+])N)c1
InChi:	InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1
Definition date:	1999-12-16
Last modified:	2011-06-04
Identifier:	amino(1H-1,2,4-triazol-1-yl)methaniminium

URS

URS
Name:	N-PHENYLTHIOUREA
Formula:	C7 H8 N2 S
SMILES:	S=C(Nc1ccccc1)N
InChi:	InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
Definition date:	1999-07-15
Last modified:	2011-06-04
Identifier:	1-phenylthiourea

X17

X17
Name:	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C22 H29 N3 O2
SMILES:	O=C1N(C(=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)C5)N)C
InChi:	InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14-,15+,16-,21-,22-/m0/s1
Definition date:	2009-08-21
Last modified:	2011-06-04
Identifier:	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one

URT

URT
Name:	({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxy}methyl)phosphonic acid
Formula:	C10 H11 F N5 O5 P
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](OC[P](O)(O)=O)C=C3F
InChi:	InChI=1S/C10H11FN5O5P/c11-5-1-6(20-4-22(17,18)19)21-10(5)16-3-15-7-8(12)13-2-14-9(7)16/h1-3,6,10H,4H2,(H2,12,13,14)(H2,17,18,19)/t6-,10+/m0/s1
Definition date:	2009-11-24
Last modified:	2011-06-04
Identifier:	[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethylphosphonic acid

XY3

XY3
Name:	5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
Formula:	C29 H31 F3 N6 O3
SMILES:	O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C
InChi:	InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)
Definition date:	2010-09-23
Last modified:	2011-06-04
Identifier:	5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide

KMB

KMB
Name:	2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE
Formula:	C16 H16 N4 O S
SMILES:	O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3
InChi:	InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
Definition date:	2003-08-15
Last modified:	2011-06-04
Identifier:	2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]quinazolin-4(3H)-one

URX

URX
Name:	[(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Formula:	C12 H17 N2 O8 P
SMILES:	O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(C2)C)C3O
InChi:	InChI=1S/C12H17N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8-,9+,10-,12-/m1/s1
Definition date:	2010-10-11
Last modified:	2011-06-04
Identifier:	[(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate

XGL

XGL
Name:	[(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:	C12 H16 N5 O6 P
SMILES:	O=P(O)(O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O
InChi:	InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m0/s1
Definition date:	2006-05-19
Last modified:	2011-06-04
Identifier:	[(1S,4R,6R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate

US1

US1
Name:	2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE)
Formula:	C9 H13 N2 O7 P S
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(S)C2)COP(=O)(O)O
InChi:	InChI=1S/C9H13N2O7PS/c12-7-1-2-11(9(13)10-7)8-3-6(20)5(18-8)4-17-19(14,15)16/h1-2,5-6,8,20H,3-4H2,(H,10,12,13)(H2,14,15,16)/t5-,6+,8-/m1/s1
Definition date:	2006-10-19
Last modified:	2011-06-04
Identifier:	2'-deoxy-3'-thiouridine 5'-(dihydrogen phosphate)

X1H

X1H
Name:	[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE
Formula:	C22 H16 O4 S
SMILES:	O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c4ccc(OC)cc4
InChi:	InChI=1S/C22H16O4S/c1-26-17-9-4-13(5-10-17)21(25)20-18-11-8-16(24)12-19(18)27-22(20)14-2-6-15(23)7-3-14/h2-12,23-24H,1H3
Definition date:	2009-12-24
Last modified:	2011-06-04
Identifier:	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl](4-methoxyphenyl)methanone

XGR

XGR
Name:	[(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
Formula:	C12 H16 N5 O6 P
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
InChi:	InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m1/s1
Definition date:	2009-11-20
Last modified:	2011-06-04
Identifier:	[(1R,4S,6S)-4-(2-azanyl-6-oxo-1H-purin-9-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate

ZYZ

ZYZ
Name:	(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
Formula:	C16 H23 N O6 Se
SMILES:	O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se](=O)O
InChi:	InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
Definition date:	2008-06-11
Last modified:	2011-06-04
Identifier:	(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid

XYH

XYH
Name:	XYLAROHYDROXAMATE
Formula:	C5 H8 N O7
SMILES:	O=C(NO)C(O)C(O)C(O)C([O-])=O
InChi:	InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3+/m0/s1
Definition date:	2000-01-31
Last modified:	2011-06-04
Identifier:	(2R,3S,4S)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentanoate (non-preferred name)

VMS

VMS
Name:	5'O-[N-(L-VALYL)SULPHAMOYL]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
Definition date:	2004-06-09
Last modified:	2011-06-04
Identifier:	5'-O-(L-valylsulfamoyl)adenosine

JDT

JDT
Name:	2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
Formula:	C11 H17 N2 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O
InChi:	InChI=1S/C11H17N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
Definition date:	2011-04-01
Last modified:	2011-06-04
Identifier:	2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)

ZZ3

ZZ3
Name:	4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
Formula:	C5 H8 N4 S
SMILES:	S(c1nc(nc(n1)N)C)C
InChi:	InChI=1S/C5H8N4S/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
Definition date:	2009-05-08
Last modified:	2011-06-04
Identifier:	4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine

VMX

VMX
Name:	5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine
Formula:	C13 H21 N7 O5 S
SMILES:	NCCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C13H21N7O5S/c14-2-1-3-26(23,24)19-4-7-9(21)10(22)13(25-7)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,13,19,21-22H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:	2009-12-30
Last modified:	2011-06-04
Identifier:	N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-3-azanyl-propane-1-sulfonamide

0PQ

0PQ
Name:	N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
Formula:	C27 H31 N2 O5 P
SMILES:	O=C(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2)Cc3ccccc3
InChi:	InChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1
Definition date:	2008-11-12
Last modified:	2011-06-04
Identifier:	N-{(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine

W22

W22
Name:	[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Formula:	C12 H14 N2 O3
SMILES:	O=C2N(Cc1c(cccc1)NC2CC(=O)O)C
InChi:	InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
Definition date:	2009-06-18
Last modified:	2011-06-04
Identifier:	[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

W23

W23
Name:	2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
Formula:	C10 H10 F3 N O3 S
SMILES:	FC(F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2
InChi:	InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2
Definition date:	2010-10-05
Last modified:	2011-06-04
Identifier:	2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol

X1S

X1S
Name:	3-SULFOPROPANOIC ACID
Formula:	C3 H6 O5 S
SMILES:	O=C(O)CCS(=O)(=O)O
InChi:	InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)
Definition date:	2010-01-04
Last modified:	2011-06-04
Identifier:	3-sulfopropanoic acid

TZZ

TZZ
Name:	TRIMETHYL PHOSPHATE
Formula:	C3 H9 O4 P
SMILES:	O=P(OC)(OC)OC
InChi:	InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3
Definition date:	2005-09-13
Last modified:	2011-06-04
Identifier:	trimethyl phosphate

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