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BZ0

BZ0
Name:	N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
Formula:	C18 H16 N4 O3
SMILES:	O=C(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccccc3
InChi:	InChI=1S/C18H16N4O3/c19-15-14(20-16(23)13-9-5-2-6-10-13)17(24)21-18(25)22(15)11-12-7-3-1-4-8-12/h1-10H,11,19H2,(H,20,23)(H,21,24,25)
Definition date:	2012-07-18
Last modified:	2014-09-05
Release date:	2013-05-29
Identifier:	N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide

BZ5

BZ5
Name:	(1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Formula:	C16 H16 O6 S
SMILES:	O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3
InChi:	InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1
Definition date:	2012-08-14
Last modified:	2014-09-05
Release date:	2012-12-14
Identifier:	(1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid

QCH

QCH
Name:	(2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C29 H36 N2 O7
SMILES:	O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
InChi:	InChI=1S/C29H36N2O7/c1-31(16-20-9-5-6-10-23(20)28(34)30-15-19-7-3-2-4-8-19)17-21-11-13-24-27(26(21)29(35)36)37-18-22(38-24)12-14-25(32)33/h5-6,9-11,13,19,22H,2-4,7-8,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
Definition date:	2013-11-11
Last modified:	2014-09-05
Release date:	2013-11-20
Identifier:	(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C1V

C1V
Name:	3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
Formula:	C20 H12 N2 O3 S
SMILES:	N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
InChi:	InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
Definition date:	2013-11-14
Last modified:	2014-09-05
Release date:	2013-12-25
Identifier:	4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

C2T

C2T
Name:	3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid
Formula:	C7 H17 N2 O2
SMILES:	O=C(O)CCN[N+](C)(C)CC
InChi:	InChI=1S/C7H16N2O2/c1-4-9(2,3)8-6-5-7(10)11/h8H,4-6H2,1-3H3/p+1
Definition date:	2013-04-02
Last modified:	2014-09-05
Release date:	2014-04-16
Identifier:	2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium

C3F

C3F
Name:	3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid
Formula:	C16 H17 N5 O4
SMILES:	O=C(O)NCCCN2C3=NC(=O)NC(=O)C3=Nc1cc(c(cc12)C)C
InChi:	InChI=1S/C16H17N5O4/c1-8-6-10-11(7-9(8)2)21(5-3-4-17-16(24)25)13-12(18-10)14(22)20-15(23)19-13/h6-7,17H,3-5H2,1-2H3,(H,24,25)(H,20,22,23)
Definition date:	2012-07-16
Last modified:	2014-09-05
Release date:	2013-05-29
Identifier:	[3-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)propyl]carbamic acid

C54

C54
Name:	(1R)-cyclopent-2-ene-1-carboxylic acid
Formula:	C6 H8 O2
SMILES:	O=C(O)C1C=CCC1
InChi:	InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1,3,5H,2,4H2,(H,7,8)/t5-/m0/s1
Definition date:	2012-03-15
Last modified:	2014-09-05
Identifier:	(1R)-cyclopent-2-ene-1-carboxylic acid

C56

C56
Name:	4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
Formula:	C17 H26 N4 O4
SMILES:	[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
InChi:	InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m1/s1
Definition date:	2011-09-22
Last modified:	2014-09-05
Identifier:	4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide

C57

C57
Name:	4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
Formula:	C17 H26 N4 O4
SMILES:	[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
InChi:	InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m0/s1
Definition date:	2011-09-22
Last modified:	2014-09-05
Identifier:	4-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide

QLE

QLE
Name:	[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate
Formula:	C22 H37 N O5
SMILES:	O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CCN(C)C)C1C)C)C)CC
InChi:	InChI=1S/C22H37NO5/c1-8-19-14(2)9-10-18(24)15(3)13-16(4)21(17(5)22(26)27-19)28-20(25)11-12-23(6)7/h9-10,14-17,19,21H,8,11-13H2,1-7H3/b10-9+/t14-,15-,16+,17-,19-,21+/m1/s1
Definition date:	2012-08-17
Last modified:	2014-09-05
Release date:	2013-08-28
Identifier:	(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethyl-beta-alaninate

3I6

3I6
Name:	4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
Formula:	C13 H16 Br N5 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO
InChi:	InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1
Definition date:	2013-03-26
Last modified:	2014-09-05
Release date:	2013-09-04
Identifier:	4-[(5-bromo-4-{[(2R)-1-hydroxypropan-2-yl]amino}pyrimidin-2-yl)amino]benzenesulfonamide

3JE

3JE
Name:	triphenyl(phenylethynyl)phosphonium
Formula:	C26 H20 P
SMILES:	C(#C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4
InChi:	InChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	triphenyl(phenylethynyl)phosphonium

3JF

3JF
Name:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C24 H32 N4 O4 S
SMILES:	O=C(NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C
InChi:	InChI=1S/C24H32N4O4S/c1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29/h6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29)/t18-,19+,21-/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JG

3JG
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
Formula:	C21 H27 N3 O4
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C
InChi:	InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide

3JH

3JH
Name:	N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C30 H43 N5 O5 S
SMILES:	O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)CC(C)C)C
InChi:	InChI=1S/C30H43N5O5S/c1-17(2)12-23(33-19(4)36)27(38)34-26(30(5,6)7)29(40)35-15-22(37)13-24(35)28(39)31-14-20-8-10-21(11-9-20)25-18(3)32-16-41-25/h8-11,16-17,22-24,26,37H,12-15H2,1-7H3,(H,31,39)(H,33,36)(H,34,38)/t22-,23+,24+,26-/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JJ

3JJ
Name:	N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C30 H43 N5 O5 S
SMILES:	O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C(C)(C)C)C
InChi:	InChI=1S/C30H43N5O5S/c1-17-23(41-16-32-17)20-11-9-19(10-12-20)14-31-26(38)22-13-21(37)15-35(22)28(40)25(30(6,7)8)34-27(39)24(29(3,4)5)33-18(2)36/h9-12,16,21-22,24-25,37H,13-15H2,1-8H3,(H,31,38)(H,33,36)(H,34,39)/t21-,22+,24-,25-/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JK

3JK
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide
Formula:	C22 H29 N3 O4
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2C)cc3)CC(C)(C)C
InChi:	InChI=1S/C22H29N3O4/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
Definition date:	2014-08-27
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide

3JO

3JO
Name:	N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C33 H41 N5 O5 S
SMILES:	O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)Cc4ccccc4)C
InChi:	InChI=1S/C33H41N5O5S/c1-20-28(44-19-35-20)24-13-11-23(12-14-24)17-34-31(42)27-16-25(40)18-38(27)32(43)29(33(3,4)5)37-30(41)26(36-21(2)39)15-22-9-7-6-8-10-22/h6-14,19,25-27,29,40H,15-18H2,1-5H3,(H,34,42)(H,36,39)(H,37,41)/t25-,26+,27+,29-/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JS

3JS
Name:	(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C23 H28 N4 O5 S
SMILES:	O=C(N1CC(O)CC1C(=O)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4)C
InChi:	InChI=1S/C23H28N4O5S/c1-13-21(33-12-25-13)16-5-3-15(4-6-16)9-24-22(31)19-7-17(29)11-27(19)23(32)20-8-18(30)10-26(20)14(2)28/h3-6,12,17-20,29-30H,7-11H2,1-2H3,(H,24,31)/t17-,18-,19+,20+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JT

3JT
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C21 H27 N3 O3 S
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2)cc3)CC(C)(C)C
InChi:	InChI=1S/C21H27N3O3S/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JU

3JU
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C22 H29 N3 O3 S
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)CC(C)(C)C
InChi:	InChI=1S/C22H29N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JV

3JV
Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C22 H29 N3 O3 S
SMILES:	O=C(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C
InChi:	InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide

3JW

3JW
Name:	Baricitinib
Formula:	C16 H17 N7 O2 S
SMILES:	O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
InChi:	InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
Definition date:	2014-08-28
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	{1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile

QQV

QQV
Name:	(1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide
Formula:	C19 H25 N3 O5 S
SMILES:	O=C(N1CCOCC1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@H]
InChi:	InChI=1S/C19H25N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-6,15-17,20H,7-13H2,(H,21,23)/b20-6+/t15-,16-,17-/m1/s1
Definition date:	2013-06-11
Last modified:	2014-09-05
Release date:	2013-11-27
Identifier:	(1R,2R,4R)-N-[(2E)-2-iminoethyl]-2-(morpholin-4-ylcarbonyl)-4-(phenylsulfonyl)cyclopentanecarboxamide

QQY

QQY
Name:	[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene-2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
Formula:	C10 H12 N5 O5 P S
SMILES:	O=P1(S)OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3
InChi:	InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21-/m1/s1
Definition date:	2012-11-22
Last modified:	2014-09-05
Release date:	2013-07-10
Identifier:	[(2R,3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2-oxido-2-sulfanyltetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methanol

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224931

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