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0C5

0C5
Name:	4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
Formula:	C18 H13 N5 O2
SMILES:	O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3C#N
InChi:	InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)
Definition date:	2011-11-29
Last modified:	2012-01-20
Identifier:	4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid

0C6

0C6
Name:	4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
Formula:	C17 H12 Cl F N4 O2
SMILES:	O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl
InChi:	InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
Definition date:	2011-11-29
Last modified:	2012-01-20
Identifier:	4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid

0C7

0C7
Name:	N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
Formula:	C17 H13 Cl N8
SMILES:	Clc1ccccc1Nc2nc(ncc2)Nc4ccc(c3nnnn3)cc4
InChi:	InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
Definition date:	2011-12-02
Last modified:	2012-01-20
Identifier:	N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

0C8

0C8
Name:	4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
Formula:	C18 H13 F3 N4 O3
SMILES:	FC(F)(F)Oc1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
InChi:	InChI=1S/C18H13F3N4O3/c19-18(20,21)28-14-4-2-1-3-13(14)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
Definition date:	2011-12-02
Last modified:	2012-01-20
Identifier:	4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid

0C9

0C9
Name:	2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
Formula:	C18 H14 N4 O4
SMILES:	O=C(O)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
InChi:	InChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
Definition date:	2011-12-02
Last modified:	2012-01-20
Identifier:	2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid

0CV

0CV
Name:	6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
Formula:	C17 H21 N5 O
SMILES:	n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
InChi:	InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
Definition date:	2011-12-09
Last modified:	2012-01-20
Identifier:	6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline

0FX

0FX
Name:	dTDP-4-amino-4,6-dideoxyglucose
Formula:	C16 H27 N3 O14 P2
SMILES:	O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C)O)O)C
InChi:	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1
Definition date:	2012-01-04
Last modified:	2012-01-20
Identifier:	(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

0GY

0GY
Name:	(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
Formula:	C7 H6 O7
SMILES:	O=C(O)C(O)=CC(C(=O)O)=C/C(=O)O
InChi:	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-
Definition date:	2012-01-13
Last modified:	2012-01-20
Identifier:	(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

0GZ

0GZ
Name:	2-oxo-2H-pyran-4,6-dicarboxylic acid
Formula:	C7 H4 O6
SMILES:	O=C1OC(=CC(C(=O)O)=C1)C(=O)O
InChi:	InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)
Definition date:	2012-01-13
Last modified:	2012-01-20
Identifier:	2-oxo-2H-pyran-4,6-dicarboxylic acid

0H3

0H3
Name:	7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
Formula:	C23 H31 N5 O4
SMILES:	O=C2N=C(c1cnc(cc1N2CCOCCC)c3ccc(OC)nc3)NCCOC(C)C
InChi:	InChI=1S/C23H31N5O4/c1-5-10-31-12-9-28-20-13-19(17-6-7-21(30-4)26-14-17)25-15-18(20)22(27-23(28)29)24-8-11-32-16(2)3/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,27,29)
Definition date:	2012-01-17
Last modified:	2012-01-20
Identifier:	7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one

MIV

MIV
Name:	MYCINAMICIN IV
Formula:	C37 H61 N O11
SMILES:	CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](OC)[CH]3OC
InChi:	InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1
Definition date:	2011-01-05
Last modified:	2012-01-20
Identifier:	(3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

P0L

P0L
Name:	(2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid
Formula:	C14 H22 N O5 P
SMILES:	O=C(O)C(OP(=O)(O)C(N)CC(C)C)Cc1ccccc1
InChi:	InChI=1S/C14H22NO5P/c1-10(2)8-13(15)21(18,19)20-12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1
Definition date:	2010-10-28
Last modified:	2012-01-13
Identifier:	(2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid

P0Y

P0Y
Name:	(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[(pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic acid
Formula:	C22 H29 N3 O3 S
SMILES:	O=C(O)C3N(CC(O)C(N)Cc1ccccc1)CCC(SCc2cccnc2)C3
InChi:	InChI=1S/C22H29N3O3S/c23-19(11-16-5-2-1-3-6-16)21(26)14-25-10-8-18(12-20(25)22(27)28)29-15-17-7-4-9-24-13-17/h1-7,9,13,18-21,26H,8,10-12,14-15,23H2,(H,27,28)/t18-,19+,20+,21-/m1/s1
Definition date:	2010-11-03
Last modified:	2012-01-13
Identifier:	(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[(pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic acid

00H

00H
Name:	3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid
Formula:	C11 H16 N O4 P
SMILES:	O=C(O)CCP(=O)(O)C(N)Cc1ccccc1
InChi:	InChI=1S/C11H16NO4P/c12-10(8-9-4-2-1-3-5-9)17(15,16)7-6-11(13)14/h1-5,10H,6-8,12H2,(H,13,14)(H,15,16)/t10-/m1/s1
Definition date:	2010-08-21
Last modified:	2012-01-13
Identifier:	3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid

00M

00M
Name:	(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
Formula:	C10 H13 N O3
SMILES:	O=C(O)C(O)C(N)Cc1ccccc1
InChi:	InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1
Definition date:	2010-07-16
Last modified:	2012-01-13
Identifier:	(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid

00O

00O
Name:	beta-phenyl-D-phenylalanine
Formula:	C15 H15 N O2
SMILES:	O=C(O)C(N)C(c1ccccc1)c2ccccc2
InChi:	InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m1/s1
Definition date:	2010-11-12
Last modified:	2012-01-13
Identifier:	beta-phenyl-D-phenylalanine

00T

00T
Name:	(4-chlorobenzene-1,2-diyl)dimethanamine
Formula:	C8 H11 Cl N2
SMILES:	Clc1cc(c(cc1)CN)CN
InChi:	InChI=1S/C8H11ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4-5,10-11H2
Definition date:	2010-11-12
Last modified:	2012-01-13
Identifier:	(4-chlorobenzene-1,2-diyl)dimethanamine

00U

00U
Name:	(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
Formula:	C15 H19 N3 O3
SMILES:	O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
InChi:	InChI=1S/C15H19N3O3/c16-15(10-11-4-2-1-3-5-11)7-9-17-8-6-12(13(19)20)18(17)14(15)21/h1-5,12H,6-10,16H2,(H,19,20)/t12-,15+/m0/s1
Definition date:	2010-11-12
Last modified:	2012-01-13
Identifier:	(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid

00X

00X
Name:	(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol
Formula:	C9 H11 N O
SMILES:	OC2Cc1ccccc1C2N
InChi:	InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m1/s1
Definition date:	2010-07-16
Last modified:	2012-01-13
Identifier:	(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol

013

013
Name:	1,3-thiazol-5-ylmethyl hydrogen carbonate
Formula:	C5 H5 N O3 S
SMILES:	O=C(O)OCc1scnc1
InChi:	InChI=1S/C5H5NO3S/c7-5(8)9-2-4-1-6-3-10-4/h1,3H,2H2,(H,7,8)
Definition date:	2010-12-10
Last modified:	2012-01-13
Identifier:	1,3-thiazol-5-ylmethyl hydrogen carbonate

015

015
Name:	(2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
Formula:	C18 H24 N2 O
SMILES:	OC(C(N)Cc1ccccc1)CC(N)Cc2ccccc2
InChi:	InChI=1S/C18H24N2O/c19-16(11-14-7-3-1-4-8-14)13-18(21)17(20)12-15-9-5-2-6-10-15/h1-10,16-18,21H,11-13,19-20H2/t16-,17-,18-/m0/s1
Definition date:	2010-12-10
Last modified:	2012-01-13
Identifier:	(2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol

01C

01C
Name:	(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
Formula:	C13 H11 F5 N2 O
SMILES:	FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc1nc2
InChi:	InChI=1S/C13H11F5N2O/c14-12(15,13(16,17)18)11(21)9(19)5-7-6-20-10-4-2-1-3-8(7)10/h1-4,6,9,20H,5,19H2/t9-/m0/s1
Definition date:	2011-02-22
Last modified:	2012-01-13
Identifier:	(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one

01J

01J
Name:	N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
Formula:	C20 H24 N2 O4
SMILES:	O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1
Definition date:	2011-02-22
Last modified:	2012-01-13
Identifier:	N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine

01R

01R
Name:	N-(pyridin-4-yl)ethane-1,2-diamine
Formula:	C7 H11 N3
SMILES:	n1ccc(NCCN)cc1
InChi:	InChI=1S/C7H11N3/c8-3-6-10-7-1-4-9-5-2-7/h1-2,4-5H,3,6,8H2,(H,9,10)
Definition date:	2011-02-24
Last modified:	2012-01-13
Identifier:	N-(pyridin-4-yl)ethane-1,2-diamine

01U

01U
Name:	1,3-benzothiazole-2,6-diamine
Formula:	C7 H7 N3 S
SMILES:	n1c2ccc(cc2sc1N)N
InChi:	InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
Definition date:	2011-02-24
Last modified:	2012-01-13
Identifier:	1,3-benzothiazole-2,6-diamine

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