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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

58N

58N
Name:	(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C17 H22 N4 O
SMILES:	CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3
InChi:	InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1
Definition date:	2015-08-21
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

66X

66X
Name:	N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea
Formula:	C22 H28 F3 N7 O2
SMILES:	C1C(CCN1c2ccnc(NC)n2)NC(Nc3cc(c(cc3)CN4CCOCC4)C(F)(F)F)=O
InChi:	InChI=1S/C22H28F3N7O2/c1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1
Definition date:	2016-02-09
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea

68Y

68Y
Name:	(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C18 H20 N2 O2
SMILES:	c2c1c(NC(CC(N1)C)=O)ccc2OC(C)c3ccccc3
InChi:	InChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
Definition date:	2016-02-19
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

69A

69A
Name:	(4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide
Formula:	C18 H19 N3 O2
SMILES:	c2ccc1NC(=O)CC(C)Nc1c2C(NCc3ccccc3)=O
InChi:	InChI=1S/C18H19N3O2/c1-12-10-16(22)21-15-9-5-8-14(17(15)20-12)18(23)19-11-13-6-3-2-4-7-13/h2-9,12,20H,10-11H2,1H3,(H,19,23)(H,21,22)/t12-/m1/s1
Definition date:	2016-02-19
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	(4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide

69B

69B
Name:	(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C21 H22 N4 O
SMILES:	C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C)=O)ccc5
InChi:	InChI=1S/C21H22N4O/c1-12-10-19(26)23-17-5-3-4-15(21(17)22-12)14-8-9-18-16(11-14)20(13-6-7-13)24-25(18)2/h3-5,8-9,11-13,22H,6-7,10H2,1-2H3,(H,23,26)/t12-/m1/s1
Definition date:	2016-02-19
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

69E

69E
Name:	(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C22 H22 N6 O
SMILES:	C5C(C)Nc4c(cccc4c2ccc1n(nc(c1c2)c3cnn(c3)C)C)NC5=O
InChi:	InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
Definition date:	2016-02-19
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

69F

69F
Name:	(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C23 H22 N2 O2
SMILES:	C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O
InChi:	InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1
Definition date:	2016-02-19
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

6DQ

6DQ
Name:	2-pyridin-3-yl-1,3-benzothiazin-4-one
Formula:	C13 H8 N2 O S
SMILES:	O=C1N=C(Sc2ccccc12)c3cccnc3
InChi:	InChI=1S/C13H8N2OS/c16-12-10-5-1-2-6-11(10)17-13(15-12)9-4-3-7-14-8-9/h1-8H
Definition date:	2016-04-11
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	2-pyridin-3-yl-1,3-benzothiazin-4-one

PZS

PZS
Name:	(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
Formula:	C22 H25 N O6
SMILES:	CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC2=O)(OC)C(=O)c3ccccc3
InChi:	InChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h7-13,19,26H,4-6H2,1-3H3,(H,23,27)/b13-10+/t19-,21-,22-/m1/s1
Definition date:	2016-01-06
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

RIR

RIR
Name:	[(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)
Formula:	C10 H15 Ir
SMILES:	[Ir]1234C5(=C1(C2(C3(=C45C)C)C)C)C
InChi:	InChI=1S/C10H15.Ir/c1-6-7(2)9(4)10(5)8(6)3
Definition date:	2015-10-05
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium

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

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

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

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

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

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