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5Q7

5Q7
Name:	5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
Formula:	C8 H11 N3 O
SMILES:	CC(C)Cc1oc(N)c(n1)C#N
InChi:	InChI=1S/C8H11N3O/c1-5(2)3-7-11-6(4-9)8(10)12-7/h5H,3,10H2,1-2H3
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

5Q8

5Q8
Name:	5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
Formula:	C11 H9 N3 O
SMILES:	Nc1oc(Cc2ccccc2)nc1C#N
InChi:	InChI=1S/C11H9N3O/c12-7-9-11(13)15-10(14-9)6-8-4-2-1-3-5-8/h1-5H,6,13H2
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile

5Q9

5Q9
Name:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide
Formula:	C10 H11 Cl2 N O
SMILES:	CN(Cc1c(Cl)cccc1Cl)C(C)=O
InChi:	InChI=1S/C10H11Cl2NO/c1-7(14)13(2)6-8-9(11)4-3-5-10(8)12/h3-5H,6H2,1-2H3
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide

5QA

5QA
Name:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
Formula:	C9 H9 Cl2 N O2
SMILES:	OCC(=O)NCc1c(Cl)cccc1Cl
InChi:	InChI=1S/C9H9Cl2NO2/c10-7-2-1-3-8(11)6(7)4-12-9(14)5-13/h1-3,13H,4-5H2,(H,12,14)
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide

5QB

5QB
Name:	~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
Formula:	C11 H15 N O3
SMILES:	COc1cccc(OC)c1CNC(C)=O
InChi:	InChI=1S/C11H15NO3/c1-8(13)12-7-9-10(14-2)5-4-6-11(9)15-3/h4-6H,7H2,1-3H3,(H,12,13)
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide

5QD

5QD
Name:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
Formula:	C9 H9 Cl2 N O
SMILES:	CC(=O)NCc1c(Cl)cccc1Cl
InChi:	InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide

5RT

5RT
Name:	1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
Formula:	C25 H22 F3 N3 O3 S2
SMILES:	Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
InChi:	InChI=1S/C25H22F3N3O3S2/c1-29-13-11-19-21(29)6-2-8-23(19)36(33,34)31(16-25(26,27)28)18-9-10-20-17(15-18)5-3-12-30(20)24(32)22-7-4-14-35-22/h2,4,6-11,13-15H,3,5,12,16H2,1H3
Definition date:	2015-11-18
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide

4C8

4C8
Name:	2,4-dibromophenyl 2,4,6-tribromophenyl ether
Formula:	C12 H5 Br5 O
SMILES:	1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
InChi:	InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
Definition date:	2015-02-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2,4-dibromophenyl 2,4,6-tribromophenyl ether

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

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

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

7LU

7LU
Name:	2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
Formula:	C15 H9 Cl O5
SMILES:	Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2
InChi:	InChI=1S/C15H9ClO5/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,17-19H
Definition date:	2015-11-10
Last modified:	2016-04-15
Release date:	2016-04-20
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one

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

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