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3QE

3QE
Name:	{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
Formula:	C12 H21 N5 O9 P2
SMILES:	O=P(O)(O)CCOCC(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N
InChi:	InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
Definition date:	2014-10-07
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

3QF

3QF
Name:	[2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid
Formula:	C15 H27 N7 O8 P2
SMILES:	O=P(O)(O)CCN(CC=O)CCN(CCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
InChi:	InChI=1S/C15H27N7O8P2/c16-15-18-13-12(14(24)19-15)17-11-22(13)4-3-20(6-9-31(25,26)27)1-2-21(5-8-23)7-10-32(28,29)30/h8,11H,1-7,9-10H2,(H2,25,26,27)(H2,28,29,30)(H3,16,18,19,24)
Definition date:	2014-10-07
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	[2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid

3QG

3QG
Name:	[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid
Formula:	C15 H29 N6 O10 P3
SMILES:	O=P(O)(O)CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CCn1c2NC=NC(=O)c2nc1
InChi:	InChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)
Definition date:	2014-10-07
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid

3U7

3U7
Name:	4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:	C16 H16 Cl2 N2 O4
SMILES:	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2
InChi:	InChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23)
Definition date:	2014-10-30
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

3U8

3U8
Name:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:	C16 H17 Cl N2 O4
SMILES:	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2
InChi:	InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22)
Definition date:	2014-10-30
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

3X8

3X8
Name:	biphenyl-4-yl alpha-D-mannopyranoside
Formula:	C18 H20 O6
SMILES:	O(c2ccc(c1ccccc1)cc2)C3OC(C(O)C(O)C3O)CO
InChi:	InChI=1S/C18H20O6/c19-10-14-15(20)16(21)17(22)18(24-14)23-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-22H,10H2/t14-,15-,16+,17+,18+/m1/s1
Definition date:	2014-12-04
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	biphenyl-4-yl alpha-D-mannopyranoside

3XJ

3XJ
Name:	4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid
Formula:	C20 H20 Cl N O9
SMILES:	O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
InChi:	InChI=1S/C20H20ClNO9/c21-12-7-11(22-18(27)9-1-3-10(4-2-9)19(28)29)5-6-13(12)30-20-17(26)16(25)15(24)14(8-23)31-20/h1-7,14-17,20,23-26H,8H2,(H,22,27)(H,28,29)/t14-,15-,16+,17+,20+/m1/s1
Definition date:	2014-12-06
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid

3XN

3XN
Name:	4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside
Formula:	C20 H20 N2 O8
SMILES:	[O-][N+](=O)c1cc2c(cc1)n(cc2)c4ccc(OC3OC(C(O)C(O)C3O)CO)cc4
InChi:	InChI=1S/C20H20N2O8/c23-10-16-17(24)18(25)19(26)20(30-16)29-14-4-1-12(2-5-14)21-8-7-11-9-13(22(27)28)3-6-15(11)21/h1-9,16-20,23-26H,10H2/t16-,17-,18+,19+,20+/m1/s1
Definition date:	2014-12-06
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside

3XO

3XO
Name:	2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
Formula:	C21 H26 Cl N3 O8
SMILES:	O=C2C(N1CCN(C)CC1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c(Cl)c4
InChi:	InChI=1S/C21H26ClN3O8/c1-24-4-6-25(7-5-24)15-14(17(28)18(15)29)23-10-2-3-12(11(22)8-10)32-21-20(31)19(30)16(27)13(9-26)33-21/h2-3,8,13,16,19-21,23,26-27,30-31H,4-7,9H2,1H3/t13-,16-,19+,20+,21+/m1/s1
Definition date:	2014-12-06
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside

3B1

3B1
Name:	(2R)-morpholin-4-yl(phenyl)ethanenitrile
Formula:	C12 H14 N2 O
SMILES:	N#CC(c1ccccc1)N2CCOCC2
InChi:	InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1
Definition date:	2014-07-16
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	(2R)-morpholin-4-yl(phenyl)ethanenitrile

3K7

3K7
Name:	6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
Formula:	C15 H15 Cl N4 O2
SMILES:	Clc1nn2c(c(nc2c(c1)N)C)c3ccc(OC)c(OC)c3
InChi:	InChI=1S/C15H15ClN4O2/c1-8-14(9-4-5-11(21-2)12(6-9)22-3)20-15(18-8)10(17)7-13(16)19-20/h4-7H,17H2,1-3H3
Definition date:	2014-09-01
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine

41I

41I
Name:	4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
Formula:	C17 H12 Cl N3 O3
SMILES:	Clc3ccc(OC1=CC(=O)N(N=C1C(=O)N)c2ccccc2)cc3
InChi:	InChI=1S/C17H12ClN3O3/c18-11-6-8-13(9-7-11)24-14-10-15(22)21(20-16(14)17(19)23)12-4-2-1-3-5-12/h1-10H,(H2,19,23)
Definition date:	2014-04-29
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide

45T

45T
Name:	{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
Formula:	C12 H21 N5 O9 P2
SMILES:	O=P(O)(O)CCOCC(Cn2c1N=C(N)NC(c1nc2)=O)OCCP(O)(O)=O
InChi:	InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m0/s1
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

2F7

2F7
Name:	N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C21 H29 F N3 O11 P
SMILES:	O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)CC
InChi:	InChI=1S/C21H29FN3O11P/c1-3-11(2)17(24-18(28)12-4-6-13(22)7-5-12)19(29)23-15(21(32)33)10-36-37(34,35)25-14(20(30)31)8-9-16(26)27/h4-7,11,14-15,17H,3,8-10H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)(H,32,33)(H2,25,34,35)/t11-,14+,15+,17+/m1/s1
Definition date:	2014-03-21
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

2F9

2F9
Name:	N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C20 H27 F N3 O11 P
SMILES:	O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)C
InChi:	InChI=1S/C20H27FN3O11P/c1-10(2)16(23-17(27)11-3-5-12(21)6-4-11)18(28)22-14(20(31)32)9-35-36(33,34)24-13(19(29)30)7-8-15(25)26/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)(H,31,32)(H2,24,33,34)/t13-,14-,16-/m0/s1
Definition date:	2014-03-21
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

2G2

2G2
Name:	L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C13 H22 N3 O12 P
SMILES:	O=P(OCC(NC(=O)CCC(C(=O)O)N)C(=O)O)(O)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

2G4

2G4
Name:	N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid
Formula:	C15 H22 N O7 P
SMILES:	O=C(O)C(NP(=O)(O)OCCCCc1ccccc1)CCC(=O)O
InChi:	InChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid

2G5

2G5
Name:	N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C15 H19 N2 O10 P
SMILES:	O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C15H19N2O10P/c18-12(19)7-6-10(14(21)22)17-28(25,26)27-8-11(15(23)24)16-13(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)(H,21,22)(H,23,24)(H2,17,25,26)/t10-,11-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid

2GB

2GB
Name:	N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glutamic acid
Formula:	C18 H20 N O7 P
SMILES:	O=C(O)C(NP(=O)(OCc1ccc(cc1)c2ccccc2)O)CCC(=O)O
InChi:	InChI=1S/C18H20NO7P/c20-17(21)11-10-16(18(22)23)19-27(24,25)26-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H2,19,24,25)/t16-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glutamic acid

2GR

2GR
Name:	N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C14 H19 N2 O8 P
SMILES:	O=C(NCCOP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C14H19N2O8P/c17-12(18)7-6-11(14(20)21)16-25(22,23)24-9-8-15-13(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid

2H9

2H9
Name:	N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C15 H19 N2 O10 P
SMILES:	O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C15H19N2O10P/c18-12(19)7-6-10(14(21)22)17-28(25,26)27-8-11(15(23)24)16-13(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)(H,21,22)(H,23,24)(H2,17,25,26)/t10-,11+/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid

4GD

4GD
Name:	N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C17 H14 N6 O
SMILES:	N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4
InChi:	InChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24)
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

4GF

4GF
Name:	N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C27 H30 F N7 O
SMILES:	N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6
InChi:	InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

4GQ

4GQ
Name:	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
Formula:	C29 H38 Cl2 N4 O4
SMILES:	c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4
InChi:	InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide

4K6

4K6
Name:	N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
Formula:	C20 H20 N6 O
SMILES:	O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c(c4)C)C
InChi:	InChI=1S/C20H20N6O/c1-13-9-17-18(10-14(13)2)25-19(24-17)7-8-21-20(27)15-3-5-16(6-4-15)26-11-22-23-12-26/h3-6,9-12H,7-8H2,1-2H3,(H,21,27)(H,24,25)
Definition date:	2015-03-26
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

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