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1EF

1EF
Name:	N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
Formula:	C25 H25 N5 O3
SMILES:	O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
InChi:	InChI=1S/C25H25N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1
Definition date:	2013-01-02
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide

1J2

1J2
Name:	trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
Formula:	C24 H31 N5 O3 S
SMILES:	O=S(=O)(C5CCN(c4c3ccn(c1nc(ncc1)NC2CCC(O)CC2)c3ccc4)CC5)C
InChi:	InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18-
Definition date:	2013-02-11
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol

C5Q

C5Q
Name:	5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
Formula:	C17 H13 N O4
SMILES:	O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4
InChi:	InChI=1S/C17H13NO4/c19-17(20)15-10(5-6-14-16(15)22-9-21-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-6,8,18H,7,9H2,(H,19,20)
Definition date:	2013-12-05
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid

D3Y

D3Y
Name:	3'-deoxy-3'-(D-tyrosylamino)adenosine
Formula:	C19 H23 N7 O5
SMILES:	O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(O)cc4
InChi:	InChI=1S/C19H23N7O5/c20-11(5-9-1-3-10(28)4-2-9)18(30)25-13-12(6-27)31-19(15(13)29)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12-,13-,15-,19-/m1/s1
Definition date:	2013-11-06
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	3'-deoxy-3'-(D-tyrosylamino)adenosine

2FQ

2FQ
Name:	6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C9 H10 N4 O
SMILES:	O=C2C(=Cc1c(nc(nc1)C)N2C)N
InChi:	InChI=1S/C9H10N4O/c1-5-11-4-6-3-7(10)9(14)13(2)8(6)12-5/h3-4H,10H2,1-2H3
Definition date:	2013-10-10
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one

2GQ

2GQ
Name:	3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
Formula:	C13 H14 N2 O
SMILES:	O=C2c1ccccc1C=C(N2)N3CCCC3
InChi:	InChI=1S/C13H14N2O/c16-13-11-6-2-1-5-10(11)9-12(14-13)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
Definition date:	2013-10-16
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one

2J7

2J7
Name:	2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol
Formula:	C18 H18 N4 O2
SMILES:	n2c(NCc1ccccc1O)cc(nc2)NCc3ccccc3O
InChi:	InChI=1S/C18H18N4O2/c23-15-7-3-1-5-13(15)10-19-17-9-18(22-12-21-17)20-11-14-6-2-4-8-16(14)24/h1-9,12,23-24H,10-11H2,(H2,19,20,21,22)
Definition date:	2013-10-25
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol

2K5

2K5
Name:	N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Formula:	C22 H25 N7 O3
SMILES:	O(c1cc(cc(OC)c1)CCc2cc(nn2)Nc3nc(ncc3)NCc4onc(c4)C)C
InChi:	InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
Definition date:	2013-11-14
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

2K7

2K7
Name:	N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Formula:	C22 H25 N7 O3
SMILES:	O(c1ccc(cc1OC)CCc2nnc(c2)Nc3nc(ncc3)NCc4onc(c4)C)C
InChi:	InChI=1S/C22H25N7O3/c1-14-10-17(32-29-14)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)6-4-15-5-7-18(30-2)19(11-15)31-3/h5,7-12H,4,6,13H2,1-3H3,(H3,23,24,25,26,27,28)
Definition date:	2013-11-14
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

2KH

2KH
Name:	5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
Formula:	C9 H16 N3 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:	InChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-27(17,18)11-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H,10,13,16)(H2,21,22,23)(H3,11,17,18,19,20)/t4-,6-,7-,8-/m1/s1
Definition date:	2013-11-19
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine

2LK

2LK
Name:	1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole
Formula:	C19 H16 Cl N3 O
SMILES:	Clc1ccc(cc1)Cn2c4c(nc2)cc(c3c(onc3C)C)cc4
InChi:	InChI=1S/C19H16ClN3O/c1-12-19(13(2)24-22-12)15-5-8-18-17(9-15)21-11-23(18)10-14-3-6-16(20)7-4-14/h3-9,11H,10H2,1-2H3
Definition date:	2013-11-27
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole

2LL

2LL
Name:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
Formula:	C26 H30 N4 O2
SMILES:	O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5
InChi:	InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3
Definition date:	2013-11-27
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole

2LN

2LN
Name:	1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
Formula:	C27 H36 N2 O5
SMILES:	O=C(N1Cc4c(OCC1)c(OCC2CCCN(C)C2)cc(c3ccc(OC)c(OC)c3)c4)CC
InChi:	InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m1/s1
Definition date:	2013-11-27
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one

2LO

2LO
Name:	2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
Formula:	C28 H33 Cl N4 O3
SMILES:	Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
InChi:	InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
Definition date:	2013-11-27
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole

2M2

2M2
Name:	N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
Formula:	C20 H21 N7 O
SMILES:	n1oc(cc1C)CNc4nc(Nc2nnc(c2)CCc3ccccc3)ccn4
InChi:	InChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26)
Definition date:	2013-12-02
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

2N9

2N9
Name:	ethyl 4-aminoquinoline-3-carboxylate
Formula:	C12 H12 N2 O2
SMILES:	O=C(OCC)c1c(c2ccccc2nc1)N
InChi:	InChI=1S/C12H12N2O2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3,(H2,13,14)
Definition date:	2013-12-10
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	ethyl 4-aminoquinoline-3-carboxylate

2NB

2NB
Name:	3-nitroquinolin-4-amine
Formula:	C9 H7 N3 O2
SMILES:	[O-][N+](=O)c1c(c2ccccc2nc1)N
InChi:	InChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)
Definition date:	2013-12-10
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	3-nitroquinolin-4-amine

PVP

PVP
Name:	2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
Formula:	C16 H20 Cl N5 O
SMILES:	Clc2c(nc(nc2N1CCN(CCO)CC1)c3ncccc3)C
InChi:	InChI=1S/C16H20ClN5O/c1-12-14(17)16(22-8-6-21(7-9-22)10-11-23)20-15(19-12)13-4-2-3-5-18-13/h2-5,23H,6-11H2,1H3
Definition date:	2013-01-10
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol

P52

P52
Name:	Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide
Formula:	C27 H37 N4 O4 P
SMILES:	O=P(O)(C(N)CCc1ccccc1)CC(C(=O)NC(C(=O)N)Cc3c2ccccc2nc3)CC(C)C
InChi:	InChI=1S/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/m1/s1
Definition date:	2013-03-06
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	Nalpha-[(2S)-2-{[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide

UHB

UHB
Name:	2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
Formula:	C24 H27 N9 O6
SMILES:	O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6
InChi:	InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1
Definition date:	2013-04-18
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	2-(4-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}piperazin-1-yl)-N-[(4Z)-1-oxo-1,2-dihydro-4H-isoindol-4-ylidene]acetamide (non-preferred name)

P98

P98
Name:	2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline
Formula:	C26 H23 N3 O
SMILES:	n4c3ccc(OCc1nc2c(cc1)cccc2)cc3n(c4C(C)C)c5ccccc5
InChi:	InChI=1S/C26H23N3O/c1-18(2)26-28-24-15-14-22(16-25(24)29(26)21-9-4-3-5-10-21)30-17-20-13-12-19-8-6-7-11-23(19)27-20/h3-16,18H,17H2,1-2H3
Definition date:	2013-09-19
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline

XA1

XA1
Name:	{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
Formula:	C18 H29 B Cl N2 O5
SMILES:	O=C(O)C(N)(C2CCN(Cc1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O
InChi:	InChI=1S/C18H29BClN2O5/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25,26)27/h3-6,15,25-27H,1-2,7-13,21H2,(H,23,24)/q-1/t18-/m1/s1
Definition date:	2013-02-12
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)

TFD

TFD
Name:	N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
Formula:	C18 H16 Cl F3 N6
SMILES:	FC(F)(F)c1nc(ccc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
InChi:	InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(26-11)12-5-2-3-8-23-12)25-10-9-24-14-7-4-6-13(27-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
Definition date:	2013-01-10
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

TFV

TFV
Name:	N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
Formula:	C18 H16 Cl F3 N6
SMILES:	FC(F)(F)c1ccc(nc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
InChi:	InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(27-11)13-4-2-3-7-23-13)25-9-8-24-14-6-5-12(10-26-14)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,24,26)(H,25,27,28)
Definition date:	2013-01-10
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

SBW

SBW
Name:	N-(3-hydroxybenzyl)-4-sulfamoylbenzamide
Formula:	C14 H14 N2 O4 S
SMILES:	O=S(=O)(N)c2ccc(C(=O)NCc1cccc(O)c1)cc2
InChi:	InChI=1S/C14H14N2O4S/c15-21(19,20)13-6-4-11(5-7-13)14(18)16-9-10-2-1-3-12(17)8-10/h1-8,17H,9H2,(H,16,18)(H2,15,19,20)
Definition date:	2013-09-24
Last modified:	2013-12-06
Release date:	2013-12-11
Identifier:	N-(3-hydroxybenzyl)-4-sulfamoylbenzamide

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