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7VF

7VF
Name:	4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
Formula:	C16 H13 N O2
SMILES:	Cc1cc(ccc1O)c2ccnc3cc(O)ccc23
InChi:	InChI=1S/C16H13NO2/c1-10-8-11(2-5-16(10)19)13-6-7-17-15-9-12(18)3-4-14(13)15/h2-9,18-19H,1H3
Definition date:	2017-01-19
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol

7WY

7WY
Name:	5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
Formula:	C22 H19 Cl N6
SMILES:	c42c(c1c(C)nnn1CCN2c3ccc(cc3)Cl)ccc(c4)c5ccc(nc5)N
InChi:	InChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25)
Definition date:	2016-12-09
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine

BGK

BGK
Name:	4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde
Formula:	C13 H8 N2 O2 S
SMILES:	O=Cc1ccc(Oc2sc3cccnc3n2)cc1
InChi:	InChI=1S/C13H8N2O2S/c16-8-9-3-5-10(6-4-9)17-13-15-12-11(18-13)2-1-7-14-12/h1-8H
Definition date:	2017-10-04
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde

BGW

BGW
Name:	1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid
Formula:	C20 H20 N2 O3 S
SMILES:	OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2
InChi:	InChI=1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)
Definition date:	2017-10-04
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid

8UZ

8UZ
Name:	TC007
Formula:	C18 H37 N5 O10
SMILES:	NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH](N)[CH](O)[CH]1O
InChi:	InChI=1S/C18H37N5O10/c19-2-6-12(27)13(28)9(23)17(30-6)32-15-5(21)1-4(20)10(25)16(15)33-18-14(29)8(22)11(26)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7-,8+,9-,10+,11-,12-,13-,14-,15-,16-,17-,18+/m1/s1
Definition date:	2017-03-09
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol

C7K

C7K
Name:	12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid
Formula:	C18 H26 N4 O5
SMILES:	OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O
InChi:	InChI=1S/C18H26N4O5/c23-16(24)10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15(22(25)26)18-17(14)20-27-21-18/h11-12,19H,1-10,13H2,(H,23,24)
Definition date:	2017-11-16
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid

CU8

CU8
Name:	7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C14 H12 N4 O
SMILES:	Cc1cccc(c1)c2ccnc3n2ncc3C(N)=O
InChi:	InChI=1S/C14H12N4O/c1-9-3-2-4-10(7-9)12-5-6-16-14-11(13(15)19)8-17-18(12)14/h2-8H,1H3,(H2,15,19)
Definition date:	2017-01-19
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

8GR

8GR
Name:	(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
Formula:	C23 H23 N3 O3
SMILES:	COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5ccccc45
InChi:	InChI=1S/C23H23N3O3/c1-28-20-7-6-17-22(27)21(12-15-13-25-19-5-3-2-4-16(15)19)29-23(17)18(20)14-26-10-8-24-9-11-26/h2-7,12-13,24-25H,8-11,14H2,1H3/b21-12-
Definition date:	2017-07-06
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	(2~{Z})-2-(1~{H}-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

8GU

8GU
Name:	(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
Formula:	C22 H22 N4 O3
SMILES:	COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cccnc45
InChi:	InChI=1S/C22H22N4O3/c1-28-18-5-4-15-21(27)19(11-14-12-25-17-3-2-6-24-20(14)17)29-22(15)16(18)13-26-9-7-23-8-10-26/h2-6,11-12,23,25H,7-10,13H2,1H3/b19-11-
Definition date:	2017-07-06
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	(2~{Z})-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1~{H}-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

8GX

8GX
Name:	(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
Formula:	C22 H22 N4 O3
SMILES:	COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cnccc45
InChi:	InChI=1S/C22H22N4O3/c1-28-19-3-2-16-21(27)20(10-14-11-25-18-12-24-5-4-15(14)18)29-22(16)17(19)13-26-8-6-23-7-9-26/h2-5,10-12,23,25H,6-9,13H2,1H3/b20-10-
Definition date:	2017-07-06
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	(2~{Z})-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one

8J6

8J6
Name:	4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine
Formula:	C24 H29 N3 S
SMILES:	CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4
InChi:	InChI=1S/C24H29N3S/c1-23(2)14-20(15-24(3,4)27-23)25-22-26-21(16-28-22)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,16,20,27H,14-15H2,1-4H3,(H,25,26)
Definition date:	2017-07-14
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	4-(3-phenylphenyl)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine

8JC

8JC
Name:	N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Formula:	C27 H28 F3 N7 O3
SMILES:	COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O
InChi:	InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
Definition date:	2017-07-14
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	~{N}-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

8PZ

8PZ
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-phenyl-propanoyl]sulfamate
Formula:	C19 H23 N7 O7 S
SMILES:	N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4
InChi:	InChI=1S/C19H23N7O7S/c20-11(10-4-2-1-3-5-10)6-13(27)25-34(30,31)32-7-12-15(28)16(29)19(33-12)26-9-24-14-17(21)22-8-23-18(14)26/h1-5,8-9,11-12,15-16,19,28-29H,6-7,20H2,(H,25,27)(H2,21,22,23)/t11-,12+,15+,16+,19+/m0/s1
Definition date:	2017-02-22
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-phenyl-propanoyl]sulfamate

8Q2

8Q2
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate
Formula:	C22 H25 N7 O8 S
SMILES:	N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4
InChi:	InChI=1S/C22H25N7O8S/c1-2-7-35-13-5-3-12(4-6-13)14(23)8-16(30)28-38(33,34)36-9-15-18(31)19(32)22(37-15)29-11-27-17-20(24)25-10-26-21(17)29/h1,3-6,10-11,14-15,18-19,22,31-32H,7-9,23H2,(H,28,30)(H2,24,25,26)/t14-,15+,18+,19+,22+/m0/s1
Definition date:	2017-02-22
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate

BUW

BUW
Name:	R-ethopropazine
Formula:	C19 H24 N2 S
SMILES:	CCN(CC)[CH](C)CN1c2ccccc2Sc3ccccc13
InChi:	InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1
Definition date:	2017-10-14
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	(2~{R})-~{N},~{N}-diethyl-1-phenothiazin-10-yl-propan-2-amine

BVE

BVE
Name:	4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
Formula:	C31 H27 N2 O2 S
SMILES:	N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1
InChi:	InChI=1S/C31H27N2O2S/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27/h1-19,22-23H,20-21H2,(H2,32,34,35)/q+1
Definition date:	2017-10-16
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

BYB

BYB
Name:	(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Formula:	C19 H18 F2 N6 O2
SMILES:	OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45
InChi:	InChI=1S/C19H18F2N6O2/c20-10-5-11-15(26-27-16(11)22-6-10)18-23-7-12(21)17(25-18)24-14-9-3-1-8(2-4-9)13(14)19(28)29/h5-9,13-14H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)/t8-,9+,13-,14-/m0/s1
Definition date:	2017-10-31
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

AJJ

AJJ
Name:	4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
Formula:	C14 H17 N3 O2
SMILES:	C1CN(C)CCC1c2noc(n2)c3ccc(cc3)O
InChi:	InChI=1S/C14H17N3O2/c1-17-8-6-10(7-9-17)13-15-14(19-16-13)11-2-4-12(18)5-3-11/h2-5,10,18H,6-9H2,1H3
Definition date:	2017-07-18
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol

E4S

E4S
Name:	5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
Formula:	C29 H27 F N6 O4 S
SMILES:	COc2c(S(Nc1c(cccc1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc(cc5)N6CCOCC6)N
InChi:	InChI=1S/C29H27FN6O4S/c1-39-28-27(41(37,38)34-24-5-3-2-4-23(24)30)17-20(18-32-28)19-6-11-25-26(16-19)36(29(31)33-25)22-9-7-21(8-10-22)35-12-14-40-15-13-35/h2-11,16-18,34H,12-15H2,1H3,(H2,31,33)
Definition date:	2017-12-04
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide

E5J

E5J
Name:	5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
Formula:	C26 H34 Cl N6 O2 P
SMILES:	C1N(CCC(N(C)C)C1)c2ccc(c(c2)OC)Nc4nc(Nc3c(P(C)(=O)C)cccc3)c(Cl)cn4
InChi:	InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
Definition date:	2017-12-04
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

E5M

E5M
Name:	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
Formula:	C15 H15 F2 N5 O2
SMILES:	c23cnc(Nc1cc(F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C
InChi:	InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m0/s1
Definition date:	2017-12-04
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one

D7J

D7J
Name:	tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Formula:	C26 H38 N4 O3 S
SMILES:	CC(C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(=O)NCc2cccnc2
InChi:	InChI=1S/C26H38N4O3S/c1-19(2)29-23(24(31)28-16-21-12-9-13-27-15-21)18-34-17-22(14-20-10-7-6-8-11-20)30-25(32)33-26(3,4)5/h6-13,15,19,22-23,29H,14,16-18H2,1-5H3,(H,28,31)(H,30,32)/t22-,23-/m0/s1
Definition date:	2017-10-23
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate

D7M

D7M
Name:	tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
Formula:	C21 H34 N4 O3 S
SMILES:	C(NCc1cccnc1)(C(CSCCNC(OC(C)(C)C)=O)NC2CCCC2)=O
InChi:	InChI=1S/C21H34N4O3S/c1-21(2,3)28-20(27)23-11-12-29-15-18(25-17-8-4-5-9-17)19(26)24-14-16-7-6-10-22-13-16/h6-7,10,13,17-18,25H,4-5,8-9,11-12,14-15H2,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1
Definition date:	2017-10-23
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate

D7Y

D7Y
Name:	tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
Formula:	C19 H32 N4 O3 S
SMILES:	CC(C)(OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC(C)C)C
InChi:	InChI=1S/C19H32N4O3S/c1-14(2)23-16(17(24)22-12-15-7-6-8-20-11-15)13-27-10-9-21-18(25)26-19(3,4)5/h6-8,11,14,16,23H,9-10,12-13H2,1-5H3,(H,21,25)(H,22,24)/t16-/m0/s1
Definition date:	2017-10-23
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate

D81

D81
Name:	S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide
Formula:	C29 H42 N4 O2 S
SMILES:	C(C(=O)NCc1cccnc1)(CSCC(Cc2ccccc2)NC(=C)OC(C)(C)C)NC3CCCC3
InChi:	InChI=1S/C29H42N4O2S/c1-22(35-29(2,3)4)32-26(17-23-11-6-5-7-12-23)20-36-21-27(33-25-14-8-9-15-25)28(34)31-19-24-13-10-16-30-18-24/h5-7,10-13,16,18,25-27,32-33H,1,8-9,14-15,17,19-21H2,2-4H3,(H,31,34)/t26-,27-/m0/s1
Definition date:	2017-10-23
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide

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