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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

5VJ

5VJ
Name:	6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
Formula:	C12 H9 N O2 S
SMILES:	O=[S]1(=O)Nc2ccccc2c3ccccc13
InChi:	InChI=1S/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide

5VK

5VK
Name:	ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
Formula:	C17 H18 O4
SMILES:	CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
InChi:	InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate

5VL

5VL
Name:	2-(2-hydroxyphenyl)phenol
Formula:	C12 H10 O2
SMILES:	Oc1ccccc1c2ccccc2O
InChi:	InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2-(2-hydroxyphenyl)phenol

5VM

5VM
Name:	5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
Formula:	C7 H4 Cl N O S
SMILES:	Clc1ccc2OC(=S)Nc2c1
InChi:	InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-chloranyl-3~{H}-1,3-benzoxazole-2-thione

60P

60P
Name:	3-methylthiophene-2-carboxylic acid
Formula:	C6 H6 O2 S
SMILES:	Cc1ccsc1C(O)=O
InChi:	InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
Definition date:	2016-01-12
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	3-methylthiophene-2-carboxylic acid

60Q

60Q
Name:	2-pyrrol-1-ylbenzoic acid
Formula:	C11 H9 N O2
SMILES:	OC(=O)c1ccccc1n2cccc2
InChi:	InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
Definition date:	2016-01-12
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2-pyrrol-1-ylbenzoic acid

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

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

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

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

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

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