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613

613
Name:	4-(4-chlorophenyl)piperazine-1-carboximidamide
Formula:	C11 H15 Cl N4
SMILES:	Clc2ccc(N1CCN(C(=[N@H])N)CC1)cc2
InChi:	InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14)
Definition date:	2011-07-20
Last modified:	2011-08-19
Identifier:	4-(4-chlorophenyl)piperazine-1-carboximidamide

6BC

6BC
Name:	5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C14 H9 Cl N4 O
SMILES:	Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3
InChi:	InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2
Definition date:	2011-03-11
Last modified:	2011-08-19
Identifier:	5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

3M1

3M1
Name:	(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
Formula:	C13 H8 F N O5
SMILES:	Fc2ccccc2C(=O)c1cc([N+]([O-])=O)c(O)c(O)c1
InChi:	InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
Definition date:	2011-03-07
Last modified:	2011-08-19
Identifier:	(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone

3RM

3RM
Name:	5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
Formula:	C14 H19 Br N6 O
SMILES:	Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3
InChi:	InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
Definition date:	2011-07-19
Last modified:	2011-08-19
Identifier:	5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine

6PB

6PB
Name:	6-(3-bromophenyl)-7H-purin-2-amine
Formula:	C11 H8 Br N5
SMILES:	Brc3cccc(c1nc(nc2ncnc12)N)c3
InChi:	InChI=1S/C11H8BrN5/c12-7-3-1-2-6(4-7)8-9-10(15-5-14-9)17-11(13)16-8/h1-5H,(H3,13,14,15,16,17)
Definition date:	2011-03-07
Last modified:	2011-08-19
Identifier:	6-(3-bromophenyl)-7H-purin-2-amine

DOY

DOY
Name:	[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
Formula:	C17 H15 N O3 S
SMILES:	O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3
InChi:	InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1
Definition date:	2010-10-09
Last modified:	2011-08-19
Identifier:	[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid

XVE

XVE
Name:	PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE
Formula:	C18 H18 Cl N O3
SMILES:	ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
InChi:	InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
Definition date:	2010-11-18
Last modified:	2011-08-12
Identifier:	phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate

P2B

P2B
Name:	3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
Formula:	C19 H19 N5 O2
SMILES:	n2c(Nc1cccnc1)cc(nc2N3CCOCC3)c4cccc(O)c4
InChi:	InChI=1S/C19H19N5O2/c25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24/h1-6,11-13,25H,7-10H2,(H,21,22,23)
Definition date:	2010-10-05
Last modified:	2011-08-12
Identifier:	3-[2-(morpholin-4-yl)-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol

NJQ

NJQ
Name:	3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid
Formula:	C27 H28 N2 O3
SMILES:	O=C(O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4
InChi:	InChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32)
Definition date:	2010-06-22
Last modified:	2011-08-12
Identifier:	3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid

TQ9

TQ9
Name:	5-CHLORO-4-OXOPENTANOIC ACID
Formula:	C5 H7 Cl O3
SMILES:	OC(=O)CCC(=O)CCl
InChi:	InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
Definition date:	2010-11-17
Last modified:	2011-08-12
Identifier:	5-chloro-4-oxo-pentanoic acid

TD1

TD1
Name:	O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
Formula:	C13 H16 N2 O8
SMILES:	O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO
InChi:	InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1
Definition date:	2011-08-05
Last modified:	2011-08-12
Identifier:	O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine

VH1

VH1
Name:	2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE
Formula:	C19 H13 N2 O5 S
SMILES:	Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1
InChi:	InChI=1S/C19H14N2O5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1
Definition date:	2010-11-25
Last modified:	2011-08-12

589

589
Name:	5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C28 H31 N5 O2
SMILES:	O=C5N(N=C(c2ccnc(NC1CCCCC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6
InChi:	InChI=1S/C28H31N5O2/c34-28-32(25-11-10-20-6-4-5-7-21(20)18-25)27(31-33(28)24-13-16-35-17-14-24)22-12-15-29-26(19-22)30-23-8-2-1-3-9-23/h4-7,10-12,15,18-19,23-24H,1-3,8-9,13-14,16-17H2,(H,29,30)
Definition date:	2010-09-27
Last modified:	2011-08-12
Identifier:	5-[2-(cyclohexylamino)pyridin-4-yl]-4-(naphthalen-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

3NS

3NS
Name:	(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid
Formula:	C21 H30 N4 O5
SMILES:	O=C(O)CC(NC(=O)C(C(C)C)CC(=O)NCCn1c2ccccc2nc1C)CO
InChi:	InChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
Definition date:	2010-07-06
Last modified:	2011-08-12
Identifier:	(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxo-2-(propan-2-yl)butanoyl]amino}butanoic acid

CB7

CB7
Name:	(1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE
Formula:	C25 H22 O6 S2
SMILES:	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4
InChi:	InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1
Definition date:	2011-01-28
Last modified:	2011-08-12
Identifier:	(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid

CB8

CB8
Name:	(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
Formula:	C21 H20 O6 S2
SMILES:	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4
InChi:	InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1
Definition date:	2011-01-28
Last modified:	2011-08-12
Identifier:	(1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid

2IA

2IA
Name:	2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)
Formula:	C10 H13 I N5 O6 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(I)C3O
InChi:	InChI=1S/C10H13IN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4?,5-,7-,10-/m1/s1
Definition date:	2011-06-10
Last modified:	2011-08-12
Identifier:	2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)

HQN

HQN
Name:	benzene-1,2,4-triol
Formula:	C6 H6 O3
SMILES:	Oc1cc(O)c(O)cc1
InChi:	InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
Definition date:	2010-08-05
Last modified:	2011-08-12
Identifier:	benzene-1,2,4-triol

FMV

FMV
Name:	(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol
Formula:	C28 H40 O4
SMILES:	OC(c1oc(cc1)C(C3CCC4C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)C)(C)C
InChi:	InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1
Definition date:	2010-08-24
Last modified:	2011-08-12
Identifier:	(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(2-hydroxypropan-2-yl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol

SPY

SPY
Name:	pyridine-4-sulfonic acid
Formula:	C5 H5 N O3 S
SMILES:	O=S(=O)(O)c1ccncc1
InChi:	InChI=1S/C5H5NO3S/c7-10(8,9)5-1-3-6-4-2-5/h1-4H,(H,7,8,9)
Definition date:	1999-07-08
Last modified:	2011-08-06
Identifier:	pyridine-4-sulfonic acid

PHM

PHM
Name:	(3S)-3-amino-1-chloro-4-phenylbutan-2-one
Formula:	C10 H12 Cl N O
SMILES:	ClCC(=O)C(N)Cc1ccccc1
InChi:	InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-08-06
Identifier:	(3S)-3-amino-1-chloro-4-phenylbutan-2-one

PY2

PY2
Name:	3-(MERCAPTOMETHYLENE)PYRIDINE
Formula:	C6 H7 N S
SMILES:	SCc1cccnc1
InChi:	InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
Definition date:	1999-07-08
Last modified:	2011-08-06
Identifier:	pyridin-3-ylmethanethiol

PLE

PLE
Name:	[(1R)-1-amino-3-methylbutyl]phosphonic acid
Formula:	C5 H14 N O3 P
SMILES:	O=P(O)(O)C(N)CC(C)C
InChi:	InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-08-06
Identifier:	[(1R)-1-amino-3-methylbutyl]phosphonic acid

0A5

0A5
Name:	4-bromobutanoic acid
Formula:	C4 H7 Br O2
SMILES:	OC(=O)CCCBr
InChi:	InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
Definition date:	2009-03-26
Last modified:	2011-08-06
Identifier:	4-bromobutanoic acid

QND

QND
Name:	QUINALDIC ACID
Formula:	C10 H7 N O2
SMILES:	O=C(O)c1nc2ccccc2cc1
InChi:	InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
Definition date:	1999-07-08
Last modified:	2011-08-06
Identifier:	quinoline-2-carboxylic acid

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