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ZD2

ZD2
Name:	(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid
Formula:	C9 H11 N5 O3
SMILES:	O=C(O)C(CCn2c1ncnc(c1nc2)N)O
InChi:	InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)/t5-/m0/s1
Definition date:	2016-10-13
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid

70R

70R
Name:	(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid
Formula:	C39 H37 Cl F4 N6 O6 S
SMILES:	CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6ccnn6CC(F)(F)F)C(O)=O)c34)c7oc(F)cc7)CC1
InChi:	InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1
Definition date:	2016-08-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid

71Q

71Q
Name:	N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
Formula:	C18 H17 Cl F3 N3 O3
SMILES:	N1(CCN(CC1)C(c2ccco2)=O)CC(=O)Nc3cc(C(F)(F)F)ccc3Cl
InChi:	InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Definition date:	2016-08-12
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

71T

71T
Name:	2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione
Formula:	C23 H22 N2 O4 S2
SMILES:	c5c(N1CCN(CC1)C(c4sc2c(CS(c3c2cccc3)(=O)=O)c4)=O)ccc(OC)c5
InChi:	InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Definition date:	2016-08-12
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione

77O

77O
Name:	6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine
Formula:	C9 H8 Cl N3 O
SMILES:	c1ncc(Cl)nc1NCc2ccco2
InChi:	InChI=1S/C9H8ClN3O/c10-8-5-11-6-9(13-8)12-4-7-2-1-3-14-7/h1-3,5-6H,4H2,(H,12,13)
Definition date:	2016-09-08
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine

77V

77V
Name:	N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine
Formula:	C17 H16 N6 O
SMILES:	c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4)NC5CC5
InChi:	InChI=1S/C17H16N6O/c1-9-12-5-4-11(8-14(12)23-22-9)19-17-20-13-6-7-24-15(13)16(21-17)18-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,23)(H2,18,19,20,21)
Definition date:	2016-09-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine

78Y

78Y
Name:	5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
Formula:	C10 H10 N4 O
SMILES:	Cc1nn(nc1C(N)=O)c2ccccc2
InChi:	InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
Definition date:	2016-09-15
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide

79H

79H
Name:	5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C17 H21 N7 O
SMILES:	CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3
InChi:	InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1
Definition date:	2016-09-16
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

79R

79R
Name:	(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
Formula:	C25 H26 N6 O2
SMILES:	C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)C=C(C#N)C(=O)N(C)C
InChi:	InChI=1S/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12-/t15-,20+/m1/s1
Definition date:	2016-09-19
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide

79T

79T
Name:	2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
Formula:	C24 H24 N6 O2
SMILES:	CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
InChi:	InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-
Definition date:	2016-09-19
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide

7A7

7A7
Name:	methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
Formula:	C18 H14 F N5 O2 S
SMILES:	COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1
InChi:	InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)/b20-16+
Definition date:	2016-09-21
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

7AA

7AA
Name:	methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
Formula:	C17 H11 Cl2 N5 O S
SMILES:	COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1
InChi:	InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15+
Definition date:	2016-09-21
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

7B0

7B0
Name:	(2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid
Formula:	C6 H15 N3 O4 S
SMILES:	NCCCC[CH](N[S](N)(=O)=O)C(O)=O
InChi:	InChI=1S/C6H15N3O4S/c7-4-2-1-3-5(6(10)11)9-14(8,12)13/h5,9H,1-4,7H2,(H,10,11)(H2,8,12,13)/t5-/m0/s1
Definition date:	2016-09-27
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid

7B6

7B6
Name:	(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid
Formula:	C23 H40 N4 O4
SMILES:	NCCCC[CH](NC(=O)N[CH](CC1CCCCC1)C(=O)N[CH]2C[CH]3CC[CH]2C3)C(O)=O
InChi:	InChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,17+,18-,19-,20+/m0/s1
Definition date:	2016-09-28
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

5AU

5AU
Name:	Di-glutathione-PhenylArsine
Formula:	C26 H37 As N6 O12 S2
SMILES:	NC(CCC(NC(CS[As](SCC(NC(=O)CCC(C(O)=O)N)C(=O)NCC(O)=O)c1ccccc1)C(NCC(O)=O)=O)=O)C(O)=O
InChi:	InChI=1S/C26H37AsN6O12S2/c28-15(25(42)43)6-8-19(34)32-17(23(40)30-10-21(36)37)12-46-27(14-4-2-1-3-5-14)47-13-18(24(41)31-11-22(38)39)33-20(35)9-7-16(29)26(44)45/h1-5,15-18H,6-13,28-29H2,(H,30,40)(H,31,41)(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t15-,16-,17-,18-/m0/s1
Definition date:	2015-08-31
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(2S,7R,13R,18S)-2,18-diamino-7,13-bis[(carboxymethyl)carbamoyl]-5,15-dioxo-10-phenyl-9,11-dithia-6,14-diaza-10-arsanonadecane-1,19-dioic acid (non-preferred name)

6FZ

6FZ
Name:	2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C10 H10 O2
SMILES:	c2cc1CC(Cc1cc2)C(=O)O
InChi:	InChI=1S/C10H10O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2,(H,11,12)
Definition date:	2016-04-01
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2,3-dihydro-1H-indene-2-carboxylic acid

6G2

6G2
Name:	5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine
Formula:	C19 H21 N5 O S
SMILES:	c1(ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4)N
InChi:	InChI=1S/C19H21N5OS/c20-18-16(25-12-13-1-5-21-6-2-13)9-15(10-23-18)17-11-24-19(26-17)14-3-7-22-8-4-14/h1-2,5-6,9-11,14,22H,3-4,7-8,12H2,(H2,20,23)
Definition date:	2016-04-04
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine

RDS

RDS
Name:	6-sec-Butoxy-2-[(3-chlorophenyl)sulfanyl]-4-pyrimidinamine
Formula:	C14 H16 Cl N3 O S
SMILES:	CC[CH](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1
InChi:	InChI=1S/C14H16ClN3OS/c1-3-9(2)19-13-8-12(16)17-14(18-13)20-11-6-4-5-10(15)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18)/t9-/m1/s1
Definition date:	2015-10-20
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	6-[(2~{R})-butan-2-yl]oxy-2-(3-chlorophenyl)sulfanyl-pyrimidin-4-amine

6RR

6RR
Name:	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
Formula:	C11 H16 N2 O2 S
SMILES:	Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2
InChi:	InChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m1/s1
Definition date:	2016-06-08
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine

6RS

6RS
Name:	~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine
Formula:	C17 H20 N2 O2
SMILES:	C[CH](Nc1cccnc1C)c2ccc3OCCCOc3c2
InChi:	InChI=1S/C17H20N2O2/c1-12(19-15-5-3-8-18-13(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-12,19H,4,9-10H2,1-2H3/t12-/m0/s1
Definition date:	2016-06-08
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine

6RW

6RW
Name:	2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine
Formula:	C12 H18 N2 O2 S
SMILES:	Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O
InChi:	InChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine

6RY

6RY
Name:	~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine
Formula:	C16 H18 N2 O2
SMILES:	C[CH](Nc1cccnc1C)c2ccc3OCCOc3c2
InChi:	InChI=1S/C16H18N2O2/c1-11(18-14-4-3-7-17-12(14)2)13-5-6-15-16(10-13)20-9-8-19-15/h3-7,10-11,18H,8-9H2,1-2H3/t11-/m0/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine

6RZ

6RZ
Name:	2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine
Formula:	C10 H16 N2 O2 S
SMILES:	C[CH](C[S](C)(=O)=O)Nc1cccnc1C
InChi:	InChI=1S/C10H16N2O2S/c1-8(7-15(3,13)14)12-10-5-4-6-11-9(10)2/h4-6,8,12H,7H2,1-3H3/t8-/m1/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine

6S0

6S0
Name:	2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine
Formula:	C15 H15 N3 S
SMILES:	C[CH](Nc1cccnc1C)c2cnc3ccsc3c2
InChi:	InChI=1S/C15H15N3S/c1-10(18-13-4-3-6-16-11(13)2)12-8-15-14(17-9-12)5-7-19-15/h3-10,18H,1-2H3/t10-/m0/s1
Definition date:	2016-06-09
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine

5VT

5VT
Name:	(2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
Formula:	C26 H29 N3 O3
SMILES:	COc1ccc(CCNC(=O)[CH]2CCCN2C(=O)NCc3cccc4ccccc34)cc1
InChi:	InChI=1S/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1
Definition date:	2015-12-12
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	(2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide

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