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6EK

6EK
Name:	(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid
Formula:	C24 H35 Cl N10 O10
SMILES:	C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(O)c3cnc(n3)Cl
InChi:	InChI=1S/C24H35ClN10O10/c25-22-29-7-13(34-22)17(38)16(21(42)43)35-19(40)11(4-9-6-30-23(26)31-9)32-18(39)12(5-10(36)8-45-24(27)44)33-20(41)15-14(37)2-1-3-28-15/h6-7,10-12,14-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11-,12-,14-,15-,16-,17+/m0/s1
Definition date:	2016-03-23
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)

6GX

6GX
Name:	N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
Formula:	C25 H29 N3 O3
SMILES:	O(C)c1c(CNCCNC(=O)C)ccc(n1)OCc2c(c(ccc2)c3ccccc3)C
InChi:	InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
Definition date:	2016-04-07
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide

6GZ

6GZ
Name:	(2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
Formula:	C27 H28 Br N O3
SMILES:	Brc2cc(CN1C(C(O)=O)CCCC1)ccc2OCc3cccc(c3C)c4ccccc4
InChi:	InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)/t25-/m1/s1
Definition date:	2016-04-08
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid

4TE

4TE
Name:	(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Formula:	C9 H12 O5
SMILES:	C1(C(C2CC(C1O2)C)C(O)=O)C(O)=O
InChi:	InChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1
Definition date:	2015-05-21
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

4TF

4TF
Name:	(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Formula:	C12 H18 O6
SMILES:	O=C(C1C(C(=O)O)C2OC1CC2COCCC)O
InChi:	InChI=1S/C12H18O6/c1-2-3-17-5-6-4-7-8(11(13)14)9(12(15)16)10(6)18-7/h6-10H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,9+,10-/m0/s1
Definition date:	2015-05-21
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

H41

H41
Name:	N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
Formula:	C22 H20 Cl2 F2 N6 O3
SMILES:	CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
InChi:	InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
Definition date:	2015-09-24
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide

4QT

4QT
Name:	5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
Formula:	C6 H4 Br3 N O4
SMILES:	c1(c(c(c(c(c1Br)OO)Br)OO)Br)N
InChi:	InChI=1S/C6H4Br3NO4/c7-1-4(10)2(8)6(14-12)3(9)5(1)13-11/h11-12H,10H2
Definition date:	2015-05-13
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide

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

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

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

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

3Y9

3Y9
Name:	N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid
Formula:	C22 H25 N5 O6
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)CCCCc3cc2c(N=C(N)NC2=O)n3)CCC(=O)O
InChi:	InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/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-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid

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

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223532

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