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XX4

XX4
Name:	3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
Formula:	C25 H30 N4 O2
SMILES:	O=C(c2ccc1N=C(N(Cc1c2)CCC(=O)N(C)C3CCCCC3)N)c4ccccc4
InChi:	InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
Definition date:	2007-05-31
Last modified:	2011-06-04
Identifier:	3-[2-amino-6-(phenylcarbonyl)quinazolin-3(4H)-yl]-N-cyclohexyl-N-methylpropanamide

UP2

UP2
Name:	UROPORPHYRINOGEN III
Formula:	C40 H44 N4 O16
SMILES:	O=C(O)Cc1c(c5nc1Cc2nc(c(c2CCC(=O)O)CC(=O)O)Cc3c(c(c(n3)Cc4c(c(c(n4)C5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
InChi:	InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
Definition date:	2011-03-09
Last modified:	2011-06-04
Identifier:	3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

XX7

XX7
Name:	2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
Formula:	C20 H23 N O4
SMILES:	OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
InChi:	InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m0/s1
Definition date:	2007-06-22
Last modified:	2011-06-04
Identifier:	2-{[(2S)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol

UP3

UP3
Name:	3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
Formula:	C40 H38 N4 O16
SMILES:	O=C(O)CC1=C(c3nc1cc5nc(cc2nc(C(=C2CC(=O)O)CCC(=O)O)cc4c(c(c(c3)n4)CC(=O)O)CCC(=O)O)c(c5CCC(=O)O)CC(=O)O)CCC(=O)O
InChi:	InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13?,26-13-,27-14-,28-15?,29-14-,30-15-,31-16-,32-16-
Definition date:	2008-05-28
Last modified:	2011-06-04
Identifier:	3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

YET

YET
Name:	1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
Formula:	C23 H28 N6 O3
SMILES:	O=C2N(CC(=O)N1CCCC1)CCCCC2NC(=Nc4cc3c(oc(c3)C)cc4)/NC#N
InChi:	InChI=1S/C23H28N6O3/c1-16-12-17-13-18(7-8-20(17)32-16)26-23(25-15-24)27-19-6-2-3-11-29(22(19)31)14-21(30)28-9-4-5-10-28/h7-8,12-13,19H,2-6,9-11,14H2,1H3,(H2,25,26,27)/t19-/m0/s1
Definition date:	2009-06-09
Last modified:	2011-06-04
Identifier:	1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

XFI

XFI
Name:	N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
Formula:	C33 H42 N4 O5 S
SMILES:	O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C
InChi:	InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/m0/s1
Definition date:	2010-05-24
Last modified:	2011-06-04
Identifier:	N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-[(methylsulfonyl)(phenyl)amino]benzamide

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)

YF3

YF3
Name:	2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL
Formula:	C9 H16 N4 S
SMILES:	n1c(N)c(cnc1C)CNC(C)CS
InChi:	InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)
Definition date:	2004-07-01
Last modified:	2011-06-04
Identifier:	(2S)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol

WHJ

WHJ
Name:	CARMOTEROL
Formula:	C21 H24 N2 O4
SMILES:	COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
InChi:	InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
Definition date:	2010-11-30
Last modified:	2011-06-04
Identifier:	8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one

W05

W05
Name:	DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE
Formula:	C12 H21 N3 O6 S
SMILES:	O=C(NC(C(=O)O)C)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:	InChI=1S/C12H21N3O6S/c1-6(11(18)19)14-10(17)8(5-22)15-9(16)4-2-3-7(13)12(20)21/h6-8,22H,2-5,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t6-,7+,8+/m1/s1
Definition date:	2004-06-01
Last modified:	2011-06-04
Identifier:	N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-alanine

SAC

SAC
Name:	N-ACETYL-SERINE
Formula:	C5 H9 N O4
SMILES:	O=C(O)C(NC(=O)C)CO
InChi:	InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-acetyl-L-serine

X15

X15
Name:	1,3-BISPHOSPHOGLYCERIC ACID
Formula:	C3 H8 O10 P2
SMILES:	O=P(O)(O)OCC(O)C(=O)OP(=O)(O)O
InChi:	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
Definition date:	2009-12-21
Last modified:	2011-06-04
Identifier:	(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis[dihydrogen (phosphate)]

XI2

XI2
Name:	6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
Formula:	C15 H15 F2 N5 O3 S
SMILES:	Fc3ccc(Oc1ncc2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3
InChi:	InChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m1/s1
Definition date:	2009-01-05
Last modified:	2011-06-04
Identifier:	6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine

HM5

HM5
Name:	3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE
Formula:	C14 H16 N4 O2 S
SMILES:	O=C(c1ncccc1NC(=O)C(C)(C)C)Nc2nccs2
InChi:	InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
Definition date:	2006-11-09
Last modified:	2011-06-04
Identifier:	3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide

X1R

X1R
Name:	3-(PROPYLSULFONYL)PROPANOIC ACID
Formula:	C6 H12 O4 S
SMILES:	O=C(O)CCS(=O)(=O)CCC
InChi:	InChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8)
Definition date:	2010-01-04
Last modified:	2011-06-04
Identifier:	3-(propylsulfonyl)propanoic acid

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

HMA

HMA
Name:	HYDROXYAMINOALANINE
Formula:	C3 H8 N2 O2
SMILES:	O=C(NO)C(N)C
InChi:	InChI=1S/C3H8N2O2/c1-2(4)3(6)5-7/h2,7H,4H2,1H3,(H,5,6)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-hydroxy-L-alaninamide

HME

HME
Name:	PORPHYCENE CONTAINING FE
Formula:	C34 H36 Fe N4 O4
SMILES:	O=C(O)CCC=8C2=C1C(=C(C=3N1[Fe]57[N+]2=C(C=Cc6c(c(c(C4=[N+]5C(=CC=3)C(=C4C)CC)n67)C)CC)C=8C)C)CCC(=O)O
InChi:	InChI=1S/C34H38N4O4.Fe/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31
Definition date:	2006-01-10
Last modified:	2011-06-04
Identifier:	{3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron(2+)

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

SBX

SBX
Name:	1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
Formula:	C28 H41 N O4
SMILES:	O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(CCc1ccccc1)C2CCCCC2)CCCC3
InChi:	InChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24?/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

SBY

SBY
Name:	3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
Formula:	C17 H37 N O3 S
SMILES:	[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCCCC)C
InChi:	InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3
Definition date:	2009-08-07
Last modified:	2011-06-04
Identifier:	3-[dodecyl(dimethyl)ammonio]propane-1-sulfonate

SC1

SC1
Name:	[3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
Formula:	C10 H16 O13 P2
SMILES:	O=C(O)C(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(P(=O)(O)O)C
InChi:	InChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1
Definition date:	2004-08-26
Last modified:	2011-06-04
Identifier:	(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

SC6

SC6
Name:	N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
Formula:	C34 H39 F2 N3 O5
SMILES:	O=C(N1CCCC1COC)c2cc(cc(c2)C)C(=O)NC(Cc3cc(F)cc(F)c3)C(O)C5NCC(Oc4ccccc4)C5
InChi:	InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27-,29-,30-,31+,32-/m1/s1
Definition date:	2007-07-26
Last modified:	2011-06-04
Identifier:	N-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide

SC7

SC7
Name:	N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Formula:	C31 H43 F2 N3 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C3NCCC(OCC)C3
InChi:	InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1
Definition date:	2007-07-26
Last modified:	2011-06-04
Identifier:	N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

SCA

SCA
Name:	SUCCINYL-COENZYME A
Formula:	C25 H40 N7 O19 P3 S
SMILES:	O=C(O)CCC(=O)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
InChi:	InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3R,5R,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-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)

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