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3YA

3YA
Name:	N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid
Formula:	C22 H24 N4 O6 S
SMILES:	c1cc(ccc1C(NC(CCC(O)=O)C(O)=O)=O)CCCCc2sc3NC(=NC(=O)c3c2)N
InChi:	InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
Definition date:	2014-12-10
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid

3YB

3YB
Name:	N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
Formula:	C20 H23 N5 O6 S
SMILES:	O=C(O)C(NC(=O)c1scc(c1)CCCCc3cc2C(=O)NC(=Nc2n3)N)CCC(=O)O
InChi:	InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
Definition date:	2014-12-10
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid

3YC

3YC
Name:	(S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid
Formula:	C20 H23 N5 O6 S
SMILES:	N=2c3nc(CCCCc1cc(C(=O)NC(CCC(O)=O)C(O)=O)cs1)cc3C(NC=2N)=O
InChi:	InChI=1S/C20H23N5O6S/c21-20-24-16-13(18(29)25-20)8-11(22-16)3-1-2-4-12-7-10(9-32-12)17(28)23-14(19(30)31)5-6-15(26)27/h7-9,14H,1-6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
Definition date:	2014-12-10
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	N-({5-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-3-yl}carbonyl)-L-glutamic acid

3YD

3YD
Name:	(S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid
Formula:	C18 H25 N5 O6
SMILES:	N1=C(NC(=O)c2cc(nc12)CCCCCCC(=O)NC(C(=O)O)CCC(O)=O)N
InChi:	InChI=1S/C18H25N5O6/c19-18-22-15-11(16(27)23-18)9-10(20-15)5-3-1-2-4-6-13(24)21-12(17(28)29)7-8-14(25)26/h9,12H,1-8H2,(H,21,24)(H,25,26)(H,28,29)(H4,19,20,22,23,27)/t12-/m0/s1
Definition date:	2014-12-10
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	N-[7-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanoyl]-L-glutamic acid

53W

53W
Name:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
Formula:	C27 H32 N4 O3
SMILES:	c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3ccc(OC)cc3)n4)cc5)C
InChi:	InChI=1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3
Definition date:	2015-07-22
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole

5MV

5MV
Name:	3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
Formula:	C32 H27 Cl2 N3 O4
SMILES:	COc1ccc2cc(ccc2c1)c3cc(nn3[CH](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5
InChi:	InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
Definition date:	2015-10-23
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid

5NW

5NW
Name:	N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
Formula:	C23 H27 N7 O
SMILES:	COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
InChi:	InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
Definition date:	2015-10-28
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

5O4

5O4
Name:	4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine
Formula:	C16 H11 N3 O
SMILES:	[nH]1nc2ccnc(c3cocc3)c2c1c4ccccc4
InChi:	InChI=1S/C16H11N3O/c1-2-4-11(5-3-1)16-14-13(18-19-16)6-8-17-15(14)12-7-9-20-10-12/h1-10H,(H,18,19)
Definition date:	2015-10-29
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine

5O7

5O7
Name:	~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
Formula:	C19 H18 N6 O2
SMILES:	COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1
InChi:	InChI=1S/C19H18N6O2/c1-25-11-13(10-22-25)17-18-12(6-7-20-17)9-21-19(24-18)23-15-5-4-14(26-2)8-16(15)27-3/h4-11H,1-3H3,(H,21,23,24)
Definition date:	2015-10-29
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine

5OE

5OE
Name:	~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
Formula:	C22 H20 N8 O
SMILES:	COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5
InChi:	InChI=1S/C22H20N8O/c1-29-12-16(10-25-29)14-4-5-18(19(8-14)31-3)27-22-24-9-15-6-7-23-20(21(15)28-22)17-11-26-30(2)13-17/h4-13H,1-3H3,(H,24,27,28)
Definition date:	2015-10-29
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine

5OQ

5OQ
Name:	~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
Formula:	C21 H20 N4 O2
SMILES:	COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
InChi:	InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)
Definition date:	2015-10-30
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine

XYY

XYY
Name:	(3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid
Formula:	C19 H21 Cl N4 O4 S
SMILES:	CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O
InChi:	InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)/t15-/m0/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(3S)-3-[4-chloranyl-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

NVV

NVV
Name:	7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Formula:	C19 H16 I N3 O2
SMILES:	Ic1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:	InChI=1S/C19H16IN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
Definition date:	2015-04-08
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

S0W

S0W
Name:	3-(4-CHLOROPHENYL)PROPANOIC ACID
Formula:	C9 H9 Cl O2
SMILES:	OC(=O)CCc1ccc(Cl)cc1
InChi:	InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
Definition date:	2015-11-16
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	3-(4-chlorophenyl)propanoic acid

XMS

XMS
Name:	(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
Formula:	C16 H14 Cl N3 O2
SMILES:	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
InChi:	InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

GZA

GZA
Name:	2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one
Formula:	C17 H13 N5 O2
SMILES:	C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4)=O
InChi:	InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)
Definition date:	2016-01-28
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one

L6I

L6I
Name:	(3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid
Formula:	C28 H30 N4 O6 S
SMILES:	COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3
InChi:	InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

S3N

S3N
Name:	7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Formula:	C20 H16 F3 N3 O2
SMILES:	FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:	InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1
Definition date:	2015-04-09
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

ZXC

ZXC
Name:	N-(9H-purin-6-yl)thiophene-2-carboxamide
Formula:	C10 H7 N5 O S
SMILES:	O=C(Nc1ncnc2[nH]cnc12)c3sccc3
InChi:	InChI=1S/C10H7N5OS/c16-10(6-2-1-3-17-6)15-9-7-8(12-4-11-7)13-5-14-9/h1-5H,(H2,11,12,13,14,15,16)
Definition date:	2015-09-07
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N-(9H-purin-6-yl)thiophene-2-carboxamide

WY3

WY3
Name:	7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE
Formula:	C14 H15 N O4
SMILES:	Oc1ccc2C(=CC(=O)Oc2c1)CN3CCOCC3
InChi:	InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2
Definition date:	2015-09-07
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	4-(morpholin-4-ylmethyl)-7-oxidanyl-chromen-2-one

RJI

RJI
Name:	2,4,6-TRIOXO-1-PHENYL-HEXAHYDROPYRIMIDINE-5-CARBOXAMIDE
Formula:	C11 H9 N3 O4
SMILES:	NC(=O)[CH]1C(=O)NC(=O)N(C1=O)c2ccccc2
InChi:	InChI=1S/C11H9N3O4/c12-8(15)7-9(16)13-11(18)14(10(7)17)6-4-2-1-3-5-6/h1-5,7H,(H2,12,15)(H,13,16,18)/t7-/m0/s1
Definition date:	2015-09-07
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(5S)-2,4,6-tris(oxidanylidene)-1-phenyl-1,3-diazinane-5-carboxamide

RJN

RJN
Name:	BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE
Formula:	C23 H19 N3 O3
SMILES:	O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4
InChi:	InChI=1S/C23H19N3O3/c27-22-19-8-4-5-9-20(19)25-21(26-22)18-12-10-16(11-13-18)14-24-23(28)29-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,28)(H,25,26,27)
Definition date:	2015-03-27
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate

0PL

0PL
Name:	(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid
Formula:	C24 H23 Cl N4 O4 S
SMILES:	CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
InChi:	InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

8AZ

8AZ
Name:	8-aza-nebularine-5'-monophosphate
Formula:	C9 H14 N5 O8 P
SMILES:	O[CH]1NC=Nc2n(nnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C9H14N5O8P/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-7-4(12-13-14)8(17)11-2-10-7/h2-3,5-6,8-9,15-17H,1H2,(H,10,11)(H2,18,19,20)/t3-,5-,6-,8-,9-/m1/s1
Definition date:	2015-10-27
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[(7~{R})-7-oxidanyl-6,7-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate

8BQ

8BQ
Name:	7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Formula:	C19 H16 F N3 O2
SMILES:	Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:	InChI=1S/C19H16FN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
Definition date:	2015-04-09
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

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